Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 5H2O-BF3/ CONF13 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6644,-.0764,.2567;.0211,2.422,.3026;-.101,2.3167,1.2514;-.1221,.1153,2.6893;-.5634,-.1772,3.4883;-.8783,2.3932,-.095;-.6265,-.2466,1.9469;1.0481,.2314,-.4843;.691,1.1566,-.2273;-2.3506,1.8822,-.9025;-2.425,.9711,-.5994;-2.1372,1.7948,-1.8358;2.3288,-.5716,1.6004;1.595,-.4001,2.2205;2.41,-1.5269,1.5337;-.0373,-.8012,-.8147;.541,-2.0356,-.7176;-1.0728,-.6687,.1595;-.5376,-.4981,-2.0514; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070910/Gau-31893.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070910/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF13/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 5H2O-BF3/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 14 10 18 9 16 11 12 14 15 17 18 19 1.0118 1.5787 0.9624 0.9838 1.5267 0.9585 0.9678 1.8531 1.7553 1.89 1.0245 1.5341 0.9631 0.9614 0.976 0.961 1.3665 1.4279 1.368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 2 4 1 1 9 6 6 11 1 1 14 4 8 8 8 17 17 18 7 2 2 2 4 4 4 6 7 8 8 8 10 10 10 13 13 13 14 16 16 16 16 16 16 18 6 9 9 7 14 14 10 18 9 16 16 11 12 12 14 15 15 13 17 18 19 18 19 19 16 106.2144 107.8883 103.6891 106.5823 123.5531 100.6574 164.0068 158.759 107.6529 112.5786 114.5391 101.2687 106.6713 103.6925 99.7433 106.7591 106.3984 155.0075 107.0566 107.6776 107.7152 110.0074 114.7803 109.331 119.6531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 8 2 8 2 1 9 1 9 13 8 13 8 3 4 3 4 -1 -1 -2 -2 171.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2449 169.7224 176.0809 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 3 3 6 6 9 9 16 16 3 9 5 14 5 7 2 2 4 1 1 1 9 9 9 6 1 15 8 17 19 2 2 2 2 8 8 8 8 2 2 4 4 4 4 6 6 7 8 8 8 8 8 8 10 13 13 16 16 16 8 8 8 8 13 13 13 13 6 6 7 7 14 14 10 10 18 16 16 16 16 16 16 11 14 14 18 18 18 1 16 1 16 14 15 14 15 10 10 18 18 13 13 11 12 16 17 18 19 17 18 19 12 4 4 7 7 7 -35.7378 87.1001 -146.6787 -23.8408 51.3817 160.2417 -71.2448 37.6152 -100.2028 13.3797 -174.2767 -44.2718 155.8667 37.6198 36.6574 -71.4998 26.7984 -37.8334 80.4221 -161.7685 -161.2606 -43.0051 74.8043 -110.4641 4.1355 -106.6891 -35.8312 80.5073 -152.591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 574.2159301030 19 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= 258 RedAO= T EigKep= 1.73D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 43 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00083 0.00263 0.00527 0.00615 0.00636 0.01107 0.01729 0.02194 0.02532 0.02546 0.03457 0.04122 0.04661 0.04859 0.05634 0.05978 0.06445 0.07577 0.07889 0.08869 0.09934 0.10193 0.10722 0.11071 0.12287 0.12498 0.13743 0.15891 0.17117 0.18271 0.18703 0.19958 0.20208 0.21849 0.25145 0.29957 0.35287 0.44213 0.44757 0.46095 0.50228 0.50795 0.51560 0.52641 0.54784 0.55258 0.55606 0.55839 0.56701 1.43359 -2.94346930e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.88822 3.13603 1.83280 1.85721 2.89578 1.81830 1.84604 3.59647 3.35011 3.33634 1.94134 2.90639 1.83713 1.81708 1.84427 1.81864 2.57935 2.69255 2.63747 1.86350 1.82717 1.84361 1.86887 2.22246 1.69974 2.79108 2.72721 1.85420 1.95232 1.96045 1.78419 2.19234 1.85857 1.78943 2.06259 1.86994 2.63032 1.87908 1.87466 1.85358 1.94415 2.00173 1.90417 2.25386 2.85343 2.98686 3.04342 3.08469 -0.74944 1.33590 -2.68890 -0.60357 0.82125 2.82259 -1.22627 0.77507 -1.72223 0.21610 -3.07672 -0.75865 2.89552 0.83387 -0.10491 -2.21369 -0.08551 -1.00774 1.08783 3.12343 -3.09114 -0.99557 1.04002 -2.32608 -0.00912 -2.19219 -0.01763 2.03607 -2.01972 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00005 -0.00000 0.00002 -0.00001 0.00025 -0.00053 0.00059 -0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00004 0.00008 -0.00007 0.00006 0.00002 -0.00004 -0.00004 0.00008 -0.00017 -0.00005 -0.00018 -0.00006 0.00003 0.00010 0.00006 0.00009 0.00001 -0.00014 -0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00006 0.00005 0.00003 -0.00009 0.00020 0.00002 -0.00002 0.00002 -0.00021 -0.00014 -0.00028 -0.00021 0.00007 -0.00004 -0.00009 -0.00019 0.00048 0.00051 -0.00053 -0.00054 0.00049 0.00065 -0.00039 -0.00053 0.00025 -0.00007 -0.00016 -0.00011 -0.00009 -0.00018 -0.00013 -0.00016 -0.00029 -0.00021 0.00020 0.00012 0.00016 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00005 0.00012 -0.00037 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00006 0.00005 -0.00006 -0.00009 -0.00004 0.00004 -0.00004 0.00005 0.00008 -0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00012 0.00000 0.00005 0.00003 0.00000 -0.00002 0.00004 -0.00004 -0.00001 0.00010 -0.00006 -0.00002 0.00003 -0.00000 -0.00021 -0.00020 -0.00011 -0.00009 0.00008 -0.00000 0.00011 0.00003 0.00018 0.00005 -0.00007 -0.00007 0.00003 -0.00004 0.00012 0.00013 0.00012 -0.00008 -0.00002 -0.00003 -0.00010 -0.00004 -0.00005 -0.00001 0.00002 0.00018 0.00002 0.00007 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00000 0.00029 -0.00041 0.00021 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00007 -0.00008 -0.00000 0.00004 -0.00012 0.00003 -0.00023 -0.00004 0.00006 0.00007 0.00004 0.00011 0.00002 -0.00019 -0.00012 -0.00001 0.00009 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00015 -0.00000 0.00001 0.00002 -0.00042 -0.00034 -0.00038 -0.00030 0.00015 -0.00004 0.00003 -0.00016 0.00066 0.00056 -0.00060 -0.00062 0.00052 0.00061 -0.00027 -0.00041 0.00037 -0.00015 -0.00018 -0.00014 -0.00019 -0.00022 -0.00019 -0.00017 -0.00028 -0.00003 0.00021 0.00019 0.00020 1.88823 3.13602 1.83280 1.85724 2.89580 1.81831 1.84604 3.59677 3.34970 3.33656 1.94134 2.90639 1.83715 1.81709 1.84426 1.81864 2.57936 2.69256 2.63745 1.86350 1.82710 1.84353 1.86887 2.22250 1.69962 2.79111 2.72698 1.85416 1.95238 1.96052 1.78423 2.19245 1.85858 1.78925 2.06247 1.86993 2.63041 1.87906 1.87467 1.85357 1.94413 2.00174 1.90420 2.25388 2.85357 2.98686 3.04343 3.08470 -0.74986 1.33556 -2.68928 -0.60386 0.82140 2.82255 -1.22624 0.77491 -1.72157 0.21666 -3.07732 -0.75927 2.89604 0.83448 -0.10518 -2.21410 -0.08514 -1.00789 1.08765 3.12328 -3.09133 -0.99579 1.03984 -2.32624 -0.00940 -2.19223 -0.01741 2.03626 -2.01952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000719 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.423330e-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 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 14 10 18 9 16 11 12 14 15 17 18 19 0.9992 1.6595 0.9699 0.9828 1.5324 0.9622 0.9769 1.9032 1.7728 1.7655 1.0273 1.538 0.9722 0.9616 0.9759 0.9624 1.3649 1.4248 1.3957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 2 4 1 1 9 6 6 11 1 1 14 4 8 8 8 17 17 18 7 2 2 2 4 4 4 6 7 8 8 8 10 10 10 13 13 13 14 16 16 16 16 16 16 18 6 9 9 7 14 14 10 18 9 16 16 11 12 12 14 15 15 13 17 18 19 18 19 19 16 106.7704 104.689 105.6309 107.0785 127.3378 97.3882 159.9172 156.2576 106.2378 111.8599 112.3256 102.2265 125.6118 106.4879 102.527 118.1779 107.1396 150.7065 107.6633 107.41 106.202 111.3916 114.6908 109.1011 129.1368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 8 2 8 1 9 1 13 8 13 3 4 3 -1 -1 -2 163.4894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1344 174.3752 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 3 3 6 6 9 9 16 16 3 9 5 14 5 7 2 2 4 1 1 1 9 9 9 6 1 15 8 17 2 2 2 2 8 8 8 8 2 2 4 4 4 4 6 6 7 8 8 8 8 8 8 10 13 13 16 16 8 8 8 8 13 13 13 13 6 6 7 7 14 14 10 10 18 16 16 16 16 16 16 11 14 14 18 18 1 16 1 16 14 15 14 15 10 10 18 18 13 13 11 12 16 17 18 19 17 18 19 12 4 4 7 7 -42.9396 76.5413 -154.0628 -34.5819 47.0541 161.7223 -70.2602 44.408 -98.6766 12.3819 -176.2831 -43.4676 165.9013 47.7772 -6.0107 -126.8351 -4.8992 -57.7392 62.3282 178.9593 -177.1094 -57.0421 59.589 -133.2743 -0.5227 -125.6034 -1.0099 116.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195854225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6644,-.0764,.2567;.0211,2.422,.3026;-.101,2.3167,1.2514;-.1221,.1153,2.6893;-.5634,-.1772,3.4883;-.8783,2.3932,-.095;-.6265,-.2466,1.9469;1.0481,.2314,-.4843;.691,1.1566,-.2273;-2.3506,1.8822,-.9025;-2.425,.9711,-.5994;-2.1372,1.7948,-1.8358;2.3288,-.5716,1.6004;1.595,-.4001,2.2205;2.41,-1.5269,1.5337;-.0373,-.8012,-.8148;.5409,-2.0356,-.7176;-1.0728,-.6688,.1595;-.5376,-.4981,-2.0514; 0.000000 2.990679 0.000000 3.135689 0.962418 0.000000 3.024193 3.322339 2.629494 0.000000 3.926385 4.152844 3.381840 0.958481 0.000000 3.561990 0.983781 1.556546 3.676052 4.421108 0.000000 2.852026 3.200740 2.707474 0.967764 1.544249 3.346886 0.000000 1.011802 2.544112 2.946434 3.384510 4.306494 2.921630 2.990629 0.000000 1.643757 1.526682 2.039519 3.201909 4.142269 2.002362 2.903825 1.024462 0.000000 4.615195 2.714533 3.144667 4.581465 5.168627 1.755263 3.952702 3.801450 3.199030 0.000000 4.307355 2.983625 3.261438 4.105082 4.636127 2.160806 3.346837 3.552840 3.143614 0.963059 0.000000 4.725671 3.102319 3.734891 5.230542 5.891702 2.230115 4.556195 3.796915 3.315605 0.961381 1.513295 0.000000 1.578663 3.996421 3.790509 2.768499 3.476349 4.685100 2.993299 2.575124 3.001603 5.846618 5.460594 6.111692 0.000000 1.991516 3.757614 3.346095 1.853054 2.513135 4.391063 2.243585 2.830947 3.038483 5.525425 5.098322 5.933040 0.975952 0.000000 2.071395 4.776612 4.599753 3.231664 3.805730 5.369629 3.321211 3.003173 3.641050 6.341989 5.845326 6.562362 0.961025 1.551008 0.000000 2.137565 3.411859 3.740880 3.622930 4.379802 3.380786 2.877779 1.534109 2.169899 3.543985 2.981391 3.491625 3.388830 3.469627 3.468619 0.000000 2.459651 4.602236 4.819843 4.083232 4.728960 4.692110 3.415110 2.334673 3.233057 4.872787 4.225033 4.805665 3.273044 3.523999 2.969978 1.366525 0.000000 2.802226 3.281713 3.324045 2.813968 3.403245 3.078676 1.890022 2.392249 2.567568 3.044364 2.256914 3.344175 3.695477 3.381890 3.841203 1.427925 2.289454 0.000000 3.217754 3.792127 4.361420 4.798254 5.549066 3.507611 4.007211 2.345663 2.752213 3.205122 2.798079 2.804035 4.642977 4.775664 4.753930 1.368010 2.303462 2.281158 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.318,.1762,-1.0826;.8937,-1.8342,-1.1869;.3736,-2.4256,-.6336;-1.4503,-1.84,1.1676;-1.7528,-2.2308,1.9888;1.7183,-1.6434,-.6856;-.841,-1.1278,1.4086;-.3306,.3948,-1.1143;.1789,-.486,-1.2334;2.9496,-.8907,.3136;2.4096,-.455,.9815;3.3118,-.1614,-.1975;-2.7749,-.3171,-.7274;-2.5657,-.951,-.0154;-3.2236,.4226,-.3089;.125,1.2374,.084;-.8805,2.1214,.3578;.3126,.3532,1.1895;1.3218,1.8136,-.2432; 1.1958405 0.9747852 0.7113770 -24.66254 -24.64430 -24.64384 -19.17890 -19.17317 -19.16537 -19.16000 -19.15857 -6.86984 -1.21306 -1.16881 -1.16488 -1.08393 -1.06558 -1.05832 -1.05147 -1.04099 -0.60096 -0.59863 -0.58823 -0.57739 -0.57094 -0.56651 -0.53957 -0.51425 -0.50389 -0.45951 -0.44992 -0.44089 -0.43195 -0.42876 -0.41708 -0.41348 -0.39452 -0.38995 -0.38212 -0.37564 -0.36945 -0.35804 -0.35554 -0.34690 -0.03007 -0.00012 0.01840 0.03290 0.05531 0.05940 0.08309 0.08874 0.10230 0.11105 0.11848 0.12829 0.13609 0.14415 0.14576 0.15671 0.15998 0.16677 0.17521 0.19341 0.19580 0.20655 0.20822 0.21636 0.23629 0.23931 0.24232 0.24722 0.25377 0.26222 0.26806 0.27456 0.28429 0.28499 0.29650 0.30575 0.31325 0.31888 0.34537 0.35875 0.36440 0.37469 0.38464 0.40353 0.41165 0.43039 0.44029 0.46688 0.48154 0.48456 0.49140 0.50181 0.51361 0.51946 0.53349 0.53901 0.55512 0.56739 0.58839 0.60697 0.61010 0.64439 0.65382 0.76599 0.88246 0.91068 0.92808 0.93271 0.94966 0.95214 0.98403 0.98489 1.00106 1.00230 1.01068 1.03039 1.04329 1.06189 1.07024 1.15287 1.15820 1.20715 1.21967 1.23915 1.26007 1.27688 1.28543 1.28997 1.29851 1.33227 1.33943 1.35477 1.36062 1.37665 1.38232 1.39496 1.40675 1.41815 1.43690 1.44283 1.46987 1.48959 1.49701 1.51044 1.53408 1.55824 1.57666 1.60607 1.62235 1.62623 1.66157 1.67803 1.69373 1.71835 1.74180 1.75682 1.82459 1.95537 1.96461 1.98172 1.99014 2.00728 2.02984 2.06892 2.08009 2.12104 2.18421 2.21868 2.25802 2.28707 2.32783 2.34909 2.40099 2.41657 2.44933 2.57520 2.58249 2.60643 2.65124 2.67866 2.71017 2.75199 2.81650 2.83473 3.05291 3.07046 3.08018 3.09205 3.11277 3.13685 3.14662 3.16044 3.23536 3.26006 3.28251 3.28886 3.30215 3.31129 3.42047 3.59805 3.65707 3.67532 3.69106 3.76210 3.77269 3.79499 3.80166 3.81270 3.82548 3.83555 3.84967 3.85994 3.88099 3.88322 3.90811 3.91389 3.95837 3.98836 4.08816 4.26560 4.27539 4.38766 4.63494 4.65353 4.94628 4.97305 4.99203 4.99443 5.07789 5.32286 5.33001 5.37068 5.39468 5.48880 5.57778 5.60682 5.62078 5.63001 5.72244 6.31714 6.32127 6.33683 6.40153 6.41894 6.43893 6.46454 6.61191 6.61953 14.57269 49.84674 49.84860 49.86751 49.89320 49.95953 66.82749 66.84038 66.84854 1-A. -1.8039 -3.3737 2.3784 4.5047 -48.0920 -59.7726 -53.6158 2.9329 -5.6420 -6.4373 5.7348 -5.9458 0.2110 2.9329 -5.6420 -6.4373 -12.7768 -20.7915 23.5154 -12.9173 17.6844 9.7396 -4.9626 -5.5881 12.7995 11.5808 -854.0930 -663.2485 -272.3755 23.9241 -78.7407 25.1522 -29.4066 -21.6025 -41.1434 -281.2185 -196.3361 -145.2490 -18.4840 -10.7605 25.1051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6761,-.197,.1897;-.0128,2.217,.449;-.1841,1.9381,1.362;-.1388,.2857,2.6232;-.6332,.2065,3.4449;-.8875,2.2983,.0085;-.583,-.2833,1.9651;1.0473,.1099,-.5237;.6681,1.0098,-.2047;-2.2959,1.8849,-.9858;-2.0196,1.0482,-1.3964;-2.6621,2.4269,-1.6906;2.3669,-.5029,1.6673;1.642,-.2953,2.2869;2.6539,-1.4017,1.8574;-.0567,-.9251,-.7979;.551,-2.0954,-1.1504;-.8109,-1.0721,.402;-.873,-.3715,-1.7854; 0.000000 2.957478 0.000000 3.064858 0.969877 0.000000 3.073889 2.910752 2.079174 0.000000 4.011443 3.660873 2.745636 0.962205 0.000000 3.582080 0.982791 1.567355 3.383423 4.031007 0.000000 2.874544 2.979095 2.336167 0.976882 1.559563 3.253553 0.000000 0.999205 2.551409 2.900803 3.367571 4.310762 2.969147 3.001072 0.000000 1.621065 1.532382 2.010618 3.028550 3.956985 2.031164 2.818723 1.027313 0.000000 4.636021 2.716878 3.158258 4.498330 5.021186 1.772802 4.042610 3.813309 3.187667 0.000000 4.209996 2.966284 3.430708 4.502819 5.105681 2.194975 3.890470 3.323842 2.940295 0.972167 0.000000 5.407454 3.411916 3.962070 5.436934 5.951432 2.460210 5.003166 4.526634 3.912387 0.961559 1.549297 0.000000 1.659515 3.813757 3.543931 2.795403 3.558583 4.603206 2.973014 2.630009 2.945892 5.872123 5.570709 6.719384 0.000000 2.099771 3.525280 3.029572 1.903172 2.601778 4.279767 2.248224 2.901215 2.976510 5.565140 5.364568 6.461921 0.975943 0.000000 2.277826 4.710496 4.410603 3.351511 3.988815 5.445115 3.426301 3.245796 3.743038 6.586737 6.199162 7.450217 0.962381 1.559559 0.000000 2.123263 3.380745 3.588820 3.629967 4.428734 3.425013 2.884914 1.537998 2.149698 3.597983 2.846895 4.338323 3.482687 3.577463 3.824259 0.000000 2.581820 4.633815 4.808516 4.515057 5.274229 4.766165 3.778324 2.345720 3.248103 4.896357 4.068154 5.573732 3.711182 4.030616 3.735055 1.364933 0.000000 2.644982 3.384823 3.221148 2.688645 3.305296 3.394130 1.765516 2.388922 2.624824 3.588220 3.031627 4.477625 3.467385 3.189456 3.772392 1.424835 2.304755 0.000000 3.229434 3.525986 3.964218 4.517351 5.267542 3.216476 3.762671 2.347610 2.604140 2.784850 1.865853 3.322791 4.736537 4.786903 5.173953 1.395688 2.324332 2.297738 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.3291,.3343,-1.0582;.6357,-1.8756,-1.0036;.0863,-2.2805,-.3145;-1.3722,-1.8506,1.1036;-1.5648,-2.3904,1.8765;1.536,-1.7713,-.6236;-.8946,-1.0588,1.4184;-.3413,.4795,-1.0983;.0842,-.4539,-1.1547;2.9416,-1.0109,.1439;2.6676,-.0797,.1986;3.8381,-1.0116,-.2038;-2.824,-.2975,-.7115;-2.6209,-.9534,-.0179;-3.4955,.2929,-.3557;.1691,1.2821,.1102;-.5006,2.4713,.1304;-.1025,.5129,1.2784;1.5508,1.3939,-.0519; 1.1800433 0.9956563 0.6933484 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 1.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -7.09704668e-01 -1.32731590e+00 9.35725560e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001995552 0.000203461 -0.002304486 0.001510796 0.001063463 -0.000984278 -0.000370448 0.000457556 0.003385003 0.004586842 0.002807718 -0.001166370 -0.001952461 -0.000496780 0.003307095 -0.002063821 0.000995864 0.000021717 -0.003456214 -0.002510993 -0.004866331 0.002165918 0.002047993 0.001030787 0.000575034 -0.003247022 -0.000842309 0.001099396 0.002818777 0.001592596 -0.000028484 -0.005280290 0.001269789 -0.000300414 -0.000266366 -0.004018133 0.001421034 0.001612116 -0.000586847 -0.001340727 -0.000100709 0.002103430 0.001075664 -0.003148698 0.000588609 0.002250246 0.000571641 -0.001414329 0.004807606 -0.005836074 0.001899198 -0.004179401 0.004443597 0.006805390 -0.003805015 0.003864747 -0.005820529 0.006805390 0.002761288 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070941101616 -707.070941615777 -0.000000514161 -707.070941614583 0.000000001194 -707.070941623321 -0.000000008738 -707.070941623496 -0.000000000175 -707.070941623510 -0.000000000014 -707.070941624 6 7.049446506166e+02 -2.825355839141e+03 8.398546054047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT12652.700S Fri Apr 21 22:41:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.504765 -0.655271 0.285291 -0.610381 0.305701 0.405869 0.293100 -0.851287 0.489117 -0.530848 0.276076 0.264904 -0.627399 0.375290 0.282840 0.911635 -0.345383 -0.435644 -0.338376 -0.00000 -24.65707 -24.65481 -24.64191 -19.18272 -19.17148 -19.16376 -19.14859 -19.14648 -6.87437 -1.21116 -1.16939 -1.16470 -1.08416 -1.06125 -1.05014 -1.04213 -1.02901 -0.60408 -0.59617 -0.58739 -0.57537 -0.56862 -0.55554 -0.53567 -0.51304 -0.50258 -0.45869 -0.44070 -0.43550 -0.43072 -0.42496 -0.41352 -0.40580 -0.39810 -0.38658 -0.38092 -0.37651 -0.36815 -0.35562 -0.34605 -0.34015 -0.02404 0.00519 0.01789 0.04387 0.05299 0.06873 0.08183 0.08985 0.10651 0.11235 0.11829 0.13582 0.14096 0.14725 0.15080 0.16438 0.16735 0.16941 0.18921 0.19435 0.20447 0.20979 0.21570 0.22777 0.23173 0.24018 0.24600 0.25499 0.26068 0.26553 0.27327 0.28116 0.28365 0.28899 0.29840 0.31070 0.32670 0.33427 0.33782 0.34789 0.35711 0.37469 0.38771 0.40247 0.41988 0.42882 0.45129 0.46685 0.47758 0.48891 0.49066 0.51092 0.51493 0.52023 0.53177 0.54330 0.56653 0.57232 0.58806 0.59748 0.62315 0.63090 0.65431 0.76982 0.88683 0.90091 0.92458 0.95380 0.96208 0.97096 0.98195 0.99214 1.01583 1.02111 1.03011 1.04433 1.05190 1.06396 1.08123 1.13139 1.15136 1.22397 1.23425 1.24472 1.26619 1.27718 1.28219 1.29490 1.30924 1.33236 1.34128 1.35580 1.36275 1.36941 1.38364 1.39712 1.40469 1.41256 1.43067 1.43875 1.45656 1.45958 1.48278 1.49937 1.52123 1.54383 1.56734 1.59496 1.60878 1.64265 1.66085 1.68308 1.70832 1.73652 1.75238 1.78788 1.81461 1.94295 1.95947 1.98265 2.00164 2.01649 2.05779 2.06632 2.10382 2.18452 2.20870 2.23726 2.25296 2.27581 2.29752 2.36864 2.37642 2.44284 2.46655 2.48392 2.53412 2.60996 2.63790 2.65655 2.72819 2.75217 2.77945 2.85018 3.04278 3.08011 3.08914 3.10461 3.11151 3.14057 3.15131 3.19049 3.21558 3.25654 3.29209 3.29535 3.29622 3.31982 3.39819 3.62006 3.66989 3.68021 3.69497 3.75404 3.77210 3.79352 3.79860 3.82005 3.83038 3.83873 3.84957 3.87586 3.89261 3.89474 3.90181 3.91658 3.96367 3.98222 4.07595 4.25099 4.26027 4.38615 4.63560 4.65274 4.94998 4.95501 4.98072 5.00216 5.07898 5.31412 5.34239 5.36648 5.39671 5.46675 5.60082 5.61855 5.63079 5.64812 5.68602 6.30842 6.32373 6.34432 6.40557 6.41790 6.46151 6.47099 6.63698 6.64986 14.56031 49.84201 49.85698 49.86164 49.89177 49.96135 66.81997 66.83107 66.84767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.465694 -0.671321 0.318136 -0.630246 0.314987 0.393126 0.298078 -0.810817 0.492415 -0.610526 0.307305 0.284122 -0.620394 0.346483 0.283952 0.924962 -0.311967 -0.406251 -0.367737 -0.00000 -5.14972313e-01 -1.43622777e+00 6.85900328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3089 -3.6505 1.7434 4.2519 -36.7547 -59.7005 -55.6119 -0.2007 -6.9310 -6.9349 13.9343 -9.0114 -4.9229 -0.2007 -6.9310 -6.9349 16.9697 -23.6225 18.0367 -7.3757 -0.3264 2.7412 -5.5963 -4.6202 17.0296 13.6982 -570.5737 -713.5441 -250.7119 -68.3866 -72.0895 31.0010 -44.7124 -23.4850 -35.5255 -260.6435 -207.2651 -144.6482 -7.1753 -19.5811 20.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0709416 9.488E-9 7.359E-6 -1.1394788,-4.9496143,6.0890932,-6.3967545,2.738742,-7.4904922 C01 [X(B1F3H10O5)] -0.3338432 0.5102481 1.5577553 -0.000002405 -0.000005757 -0.000000945 0.000004612 0.000012561 0.000004670 -0.000000666 -0.000004199 0.000001126 0.000000266 0.000008338 -0.000001203 0.000002254 0.000004642 -0.000001587 0.000001830 -0.000013858 -0.000013915 -0.000012779 -0.000014753 0.000010395 -0.000000028 0.000000469 -0.000001730 -0.000001163 -0.000001975 0.000001294 0.000000680 0.000011994 0.000003082 0.000001527 0.000001696 0.000005628 -0.000003517 0.000000014 -0.000001886 0.000012972 0.000005180 0.000021958 0.000002162 -0.000002388 -0.000019445 -0.000003724 -0.000005153 -0.000009362 -0.000005076 -0.000008373 0.000007507 -0.000005373 0.000000065 -0.000000178 0.000011345 0.000010181 -0.000002675 -0.000002916 0.000001316 -0.000002733 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6761,-.197,.1897;-.0128,2.217,.449;-.1841,1.9381,1.362;-.1388,.2857,2.6232;-.6332,.2065,3.4449;-.8875,2.2983,.0085;-.583,-.2833,1.9651;1.0473,.1099,-.5237;.6681,1.0098,-.2047;-2.2959,1.8849,-.9858;-2.0196,1.0482,-1.3964;-2.6621,2.4269,-1.6906;2.3669,-.5029,1.6673;1.642,-.2953,2.2869;2.6539,-1.4017,1.8574;-.0567,-.9251,-.7979;.551,-2.0954,-1.1504;-.8109,-1.0721,.402;-.873,-.3715,-1.7854; Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 5H2O-BF3/ CONF13 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6761,-.197,.1897;-.0128,2.217,.449;-.1841,1.9381,1.362;-.1388,.2857,2.6232;-.6332,.2065,3.4449;-.8875,2.2983,.0085;-.583,-.2833,1.9651;1.0473,.1099,-.5237;.6681,1.0098,-.2047;-2.2959,1.8849,-.9858;-2.0196,1.0482,-1.3964;-2.6621,2.4269,-1.6906;2.3669,-.5029,1.6673;1.642,-.2953,2.2869;2.6539,-1.4017,1.8574;-.0567,-.9251,-.7979;.551,-2.0954,-1.1504;-.8109,-1.0721,.402;-.873,-.3715,-1.7854; Optimization 5H2O-BF3/ CONF13 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 14 10 18 9 16 11 12 14 15 17 18 19 0.9992 1.6595 0.9699 0.9828 1.5324 0.9622 0.9769 1.9032 1.7728 1.7655 1.0273 1.538 0.9722 0.9616 0.9759 0.9624 1.3649 1.4248 1.3957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 2 4 1 1 9 6 6 11 1 1 14 4 8 8 8 17 17 18 7 2 2 2 4 4 4 6 7 8 8 8 10 10 10 13 13 13 14 16 16 16 16 16 16 18 6 9 9 7 14 14 10 18 9 16 16 11 12 12 14 15 15 13 17 18 19 18 19 19 16 106.7704 104.689 105.6309 107.0785 127.3378 97.3882 159.9172 156.2576 106.2378 111.8599 112.3256 102.2265 125.6118 106.4879 102.527 118.1779 107.1396 150.7065 107.6633 107.41 106.202 111.3916 114.6908 109.1011 129.1368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 8 2 8 2 1 9 1 9 13 8 13 8 3 4 3 4 -1 -1 -2 -2 163.4894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1344 174.3752 176.7396 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 3 3 6 6 9 9 16 16 3 9 5 14 5 7 2 2 4 1 1 1 9 9 9 6 1 15 8 17 19 2 2 2 2 8 8 8 8 2 2 4 4 4 4 6 6 7 8 8 8 8 8 8 10 13 13 16 16 16 8 8 8 8 13 13 13 13 6 6 7 7 14 14 10 10 18 16 16 16 16 16 16 11 14 14 18 18 18 1 16 1 16 14 15 14 15 10 10 18 18 13 13 11 12 16 17 18 19 17 18 19 12 4 4 7 7 7 -42.9396 76.5413 -154.0628 -34.5819 47.0541 161.7223 -70.2602 44.408 -98.6766 12.3819 -176.2831 -43.4676 165.9013 47.7772 -6.0107 -126.8351 -4.8992 -57.7392 62.3282 178.9593 -177.1094 -57.0421 59.589 -133.2743 -0.5227 -125.6034 -1.0099 116.6584 -115.7215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00065 0.00074 0.00207 0.00330 0.00341 0.00437 0.00724 0.00856 0.00972 0.01051 0.01351 0.01417 0.01570 0.01846 0.02062 0.02192 0.02508 0.02687 0.02855 0.03485 0.03681 0.04253 0.05289 0.06152 0.06868 0.07685 0.07998 0.08962 0.09407 0.09511 0.10595 0.11695 0.12526 0.14760 0.20810 0.23800 0.26978 0.30805 0.35608 0.40328 0.41497 0.46658 0.46908 0.48008 0.49330 0.50325 0.53936 0.54047 0.54250 0.96534 Angle between quadratic step and forces= 60.74 degrees. 1 2 0.00066841 0.00000083 0.00000112 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.88822 3.13603 1.83280 1.85721 2.89578 1.81830 1.84604 3.59647 3.35011 3.33634 1.94134 2.90639 1.83713 1.81708 1.84427 1.81864 2.57935 2.69255 2.63747 1.86350 1.82717 1.84361 1.86887 2.22246 1.69974 2.79108 2.72721 1.85420 1.95232 1.96045 1.78419 2.19234 1.85857 1.78943 2.06259 1.86994 2.63032 1.87908 1.87466 1.85358 1.94415 2.00173 1.90417 2.25386 2.85343 2.98686 3.04342 3.08469 -0.74944 1.33590 -2.68890 -0.60357 0.82125 2.82259 -1.22627 0.77507 -1.72223 0.21610 -3.07672 -0.75865 2.89552 0.83387 -0.10491 -2.21369 -0.08551 -1.00774 1.08783 3.12343 -3.09114 -0.99557 1.04002 -2.32608 -0.00912 -2.19219 -0.01763 2.03607 -2.01972 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 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0.00003 -0.00002 -0.00026 -0.00011 0.00008 -0.00004 0.00008 0.00052 -0.00176 -0.00002 -0.00006 -0.00009 -0.00037 0.00058 0.00002 -0.00063 -0.00130 -0.00012 0.00083 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00086 0.00014 0.00007 -0.00021 -0.00008 -0.00060 -0.00071 -0.00044 -0.00056 -0.00032 -0.00156 -0.00019 -0.00143 0.00201 0.00167 -0.00086 -0.00083 0.00111 0.00095 -0.00126 -0.00133 0.00021 -0.00039 -0.00040 -0.00037 -0.00026 -0.00027 -0.00024 -0.00047 0.00041 0.00231 0.00072 0.00074 0.00074 -0.00000 0.00031 0.00002 0.00002 -0.00014 -0.00000 -0.00002 0.00061 -0.00037 0.00054 0.00005 0.00002 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00006 0.00003 -0.00002 -0.00026 -0.00011 0.00008 -0.00004 0.00008 0.00052 -0.00176 -0.00002 -0.00006 -0.00009 -0.00037 0.00058 0.00002 -0.00063 -0.00130 -0.00012 0.00083 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00086 0.00014 0.00007 -0.00021 -0.00008 -0.00060 -0.00071 -0.00044 -0.00056 -0.00032 -0.00156 -0.00019 -0.00142 0.00201 0.00167 -0.00086 -0.00083 0.00111 0.00095 -0.00126 -0.00132 0.00021 -0.00039 -0.00040 -0.00037 -0.00026 -0.00026 -0.00024 -0.00047 0.00041 0.00231 0.00072 0.00074 0.00074 1.88822 3.13634 1.83282 1.85723 2.89564 1.81830 1.84602 3.59708 3.34975 3.33688 1.94139 2.90641 1.83713 1.81709 1.84424 1.81865 2.57935 2.69249 2.63750 1.86347 1.82691 1.84349 1.86895 2.22242 1.69982 2.79160 2.72545 1.85418 1.95226 1.96036 1.78382 2.19291 1.85859 1.78881 2.06129 1.86982 2.63116 1.87910 1.87465 1.85355 1.94414 2.00171 1.90421 2.25472 2.85357 2.98693 3.04322 3.08460 -0.75004 1.33519 -2.68935 -0.60412 0.82093 2.82102 -1.22646 0.77364 -1.72022 0.21777 -3.07758 -0.75948 2.89663 0.83482 -0.10617 -2.21501 -0.08530 -1.00813 1.08744 3.12306 -3.09140 -0.99584 1.03979 -2.32655 -0.00871 -2.18989 -0.01690 2.03681 -2.01899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002515 0.000668 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.624721e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 573.5050321142 19 19 19 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) -0.0193906180 0.000000 2.957478 0.000000 3.064858 0.969877 0.000000 3.073889 2.910752 2.079174 0.000000 4.011443 3.660873 2.745636 0.962205 0.000000 3.582080 0.982791 1.567355 3.383423 4.031007 0.000000 2.874544 2.979095 2.336167 0.976882 1.559563 3.253553 0.000000 0.999205 2.551409 2.900803 3.367571 4.310762 2.969147 3.001072 0.000000 1.621065 1.532382 2.010618 3.028550 3.956985 2.031164 2.818723 1.027313 0.000000 4.636021 2.716878 3.158258 4.498330 5.021186 1.772802 4.042610 3.813309 3.187667 0.000000 4.209996 2.966284 3.430708 4.502819 5.105681 2.194975 3.890470 3.323842 2.940295 0.972167 0.000000 5.407454 3.411916 3.962070 5.436934 5.951432 2.460210 5.003166 4.526634 3.912387 0.961559 1.549297 0.000000 1.659515 3.813757 3.543931 2.795403 3.558583 4.603206 2.973014 2.630009 2.945892 5.872123 5.570709 6.719384 0.000000 2.099771 3.525280 3.029572 1.903172 2.601778 4.279767 2.248224 2.901215 2.976510 5.565140 5.364568 6.461921 0.975943 0.000000 2.277826 4.710496 4.410603 3.351511 3.988815 5.445115 3.426301 3.245796 3.743038 6.586737 6.199162 7.450217 0.962381 1.559559 0.000000 2.123263 3.380745 3.588820 3.629967 4.428734 3.425013 2.884914 1.537998 2.149698 3.597983 2.846895 4.338323 3.482687 3.577463 3.824259 0.000000 2.581820 4.633815 4.808516 4.515057 5.274229 4.766165 3.778324 2.345720 3.248103 4.896357 4.068154 5.573732 3.711182 4.030616 3.735055 1.364933 0.000000 2.644982 3.384823 3.221148 2.688645 3.305296 3.394130 1.765516 2.388922 2.624824 3.588220 3.031627 4.477625 3.467385 3.189456 3.772392 1.424835 2.304755 0.000000 3.229434 3.525986 3.964218 4.517351 5.267542 3.216476 3.762671 2.347610 2.604140 2.784850 1.865853 3.322791 4.736537 4.786903 5.173953 1.395688 2.324332 2.297738 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.3291,.3343,-1.0582;.6357,-1.8756,-1.0036;.0863,-2.2805,-.3145;-1.3722,-1.8506,1.1036;-1.5648,-2.3904,1.8765;1.536,-1.7713,-.6236;-.8946,-1.0588,1.4184;-.3413,.4795,-1.0983;.0842,-.4539,-1.1547;2.9416,-1.0109,.1439;2.6676,-.0797,.1986;3.8381,-1.0116,-.2038;-2.824,-.2975,-.7115;-2.6209,-.9534,-.0179;-3.4955,.2929,-.3557;.1691,1.2821,.1102;-.5006,2.4713,.1304;-.1025,.5129,1.2784;1.5508,1.3939,-.0519; 1.1800433 0.9956563 0.6933484 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= 258 RedAO= T EigKep= 1.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070941623510 -707.070941624 1 7.049446462978e+02 -2.825355827448e+03 8.398545980301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.76D+01 1.02D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.19D+00 2.16D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.89D-02 1.43D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 9.99D-05 1.16D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.74D-07 3.69D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.55D-10 1.04D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.19D-13 3.31D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.14D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.386 -1.302 58.194 -0.378 -1.432 49.665 71.445 -1.608 68.878 -1.294 -2.129 61.391 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2235.900S Fri Apr 21 22:45:43 2023 -24.65707 -24.65481 -24.64191 -19.18272 -19.17148 -19.16376 -19.14859 -19.14648 -6.87437 -1.21116 -1.16939 -1.16470 -1.08416 -1.06125 -1.05014 -1.04213 -1.02901 -0.60408 -0.59617 -0.58739 -0.57537 -0.56862 -0.55554 -0.53567 -0.51304 -0.50258 -0.45869 -0.44070 -0.43550 -0.43072 -0.42496 -0.41352 -0.40580 -0.39810 -0.38658 -0.38092 -0.37651 -0.36815 -0.35562 -0.34605 -0.34015 -0.02404 0.00519 0.01789 0.04387 0.05299 0.06873 0.08183 0.08985 0.10651 0.11235 0.11829 0.13582 0.14096 0.14725 0.15080 0.16438 0.16735 0.16941 0.18921 0.19435 0.20447 0.20979 0.21570 0.22777 0.23173 0.24018 0.24600 0.25499 0.26068 0.26553 0.27327 0.28116 0.28365 0.28899 0.29840 0.31070 0.32670 0.33427 0.33782 0.34789 0.35711 0.37469 0.38771 0.40247 0.41988 0.42882 0.45129 0.46685 0.47758 0.48891 0.49066 0.51092 0.51493 0.52023 0.53177 0.54330 0.56653 0.57232 0.58806 0.59748 0.62315 0.63090 0.65431 0.76982 0.88683 0.90091 0.92458 0.95380 0.96208 0.97096 0.98195 0.99214 1.01583 1.02111 1.03011 1.04433 1.05190 1.06396 1.08123 1.13139 1.15136 1.22397 1.23425 1.24472 1.26619 1.27718 1.28219 1.29490 1.30924 1.33236 1.34128 1.35580 1.36275 1.36941 1.38364 1.39712 1.40469 1.41256 1.43067 1.43875 1.45656 1.45958 1.48278 1.49937 1.52123 1.54383 1.56734 1.59496 1.60878 1.64265 1.66085 1.68308 1.70832 1.73652 1.75238 1.78788 1.81461 1.94295 1.95947 1.98265 2.00164 2.01649 2.05779 2.06632 2.10382 2.18452 2.20870 2.23726 2.25296 2.27581 2.29752 2.36864 2.37642 2.44284 2.46655 2.48392 2.53412 2.60996 2.63790 2.65655 2.72819 2.75217 2.77945 2.85018 3.04278 3.08011 3.08914 3.10461 3.11151 3.14057 3.15131 3.19049 3.21558 3.25654 3.29209 3.29535 3.29622 3.31982 3.39819 3.62006 3.66989 3.68021 3.69497 3.75404 3.77210 3.79352 3.79860 3.82005 3.83038 3.83873 3.84957 3.87586 3.89261 3.89474 3.90181 3.91658 3.96367 3.98222 4.07595 4.25099 4.26027 4.38615 4.63560 4.65274 4.94998 4.95501 4.98072 5.00216 5.07898 5.31412 5.34239 5.36648 5.39671 5.46675 5.60082 5.61855 5.63079 5.64812 5.68602 6.30842 6.32373 6.34432 6.40557 6.41790 6.46151 6.47099 6.63698 6.64986 14.56031 49.84201 49.85698 49.86164 49.89177 49.96135 66.81997 66.83107 66.84767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.465694 -0.671321 0.318136 -0.630246 0.314987 0.393126 0.298078 -0.810817 0.492415 -0.610526 0.307305 0.284122 -0.620393 0.346483 0.283952 0.924962 -0.311967 -0.406251 -0.367737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.039941 -0.017181 0.147292 -0.019100 0.010041 0.924962 -0.311967 -0.406251 -0.367737 0.00000 -5.14972114e-01 -1.43622740e+00 6.85899983e-01 6.33861391e+01 -1.30186015e+00 5.81941698e+01 -3.77879160e-01 -1.43202701e+00 4.96646823e+01 -4.3874 -0.0005 -0.0003 0.0007 2.0891 4.7225 39.6502 42.4972 61.9657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6477 42.4949 61.9646 92.7962 112.7598 144.0984 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0709416 4.562E-9 7.355E-6 0.1399092 0.1552865 -706.9156551 -706.9147109 -706.9729258 -1.1394804,-4.9496136,6.089094,-6.3967548,2.7387407,-7.4904927 C01 [X(B1F3H10O5)] -0.3338431 0.5102481 1.5577547 0.5748441 -0.1205809 0.3185359 -0.1471631 0.2942667 -0.1889201 0.3500143 -0.1645616 0.7921931 -0.7298294 0.2030753 -0.1463877 0.1836553 -0.9543718 -0.085644 -0.1082367 -0.1260733 -0.7334791 0.2290649 -0.0085348 0.0478139 -0.0111125 0.429575 -0.0779531 0.0249699 -0.083517 0.4141251 -0.6256917 0.1207515 -0.0766802 0.1429093 -0.6700345 -0.0536522 -0.0373499 -0.0272722 -0.7843681 0.2490413 -0.0341457 0.0639951 -0.0475957 0.3077967 0.0360392 0.0208789 0.0065065 0.301496 0.6147831 -0.0253332 0.2988108 -0.0002948 0.328047 0.0163948 0.3130414 -0.002755 0.4667079 0.2633031 -0.007147 0.0730799 -0.0150406 0.3572298 0.1584217 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-0.0575098 -0.5409842 -0.0374924 0.2005261 -0.0189715 -1.0638839 -0.7395366 0.2374452 -0.2916133 0.2241434 -0.6605844 0.1364507 -0.2706066 0.126268 -0.7878939 56.4308658|-6.0693913|56.4622572|3.7023953|0.3614241|58.3518682 -0.000002394 -0.000005758 -0.000000914 0.000004574 0.000012534 0.000004644 -0.000000665 -0.000004187 0.000001113 0.000000277 0.000008364 -0.000001156 0.000002257 0.000004653 -0.000001587 0.000001877 -0.000013849 -0.000013883 -0.000012793 -0.000014787 0.000010352 -0.000000047 0.000000412 -0.000001793 -0.000001182 -0.000001928 0.000001330 0.000000654 0.000012004 0.000003089 0.000001544 0.000001678 0.000005617 -0.000003514 0.000000019 -0.000001890 0.000012993 0.000005145 0.000021951 0.000002157 -0.000002395 -0.000019439 -0.000003734 -0.000005116 -0.000009366 -0.000005085 -0.000008361 0.000007443 -0.000005393 0.000000107 -0.000000163 0.000011346 0.000010177 -0.000002681 -0.000002871 0.000001288 -0.000002669 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6761,-.197,.1897;-.0128,2.217,.449;-.1841,1.9381,1.362;-.1388,.2857,2.6232;-.6332,.2065,3.4449;-.8875,2.2983,.0085;-.583,-.2833,1.9651;1.0473,.1099,-.5237;.6681,1.0098,-.2047;-2.2959,1.8849,-.9858;-2.0196,1.0482,-1.3964;-2.6621,2.4269,-1.6906;2.3669,-.5029,1.6673;1.642,-.2953,2.2869;2.6539,-1.4017,1.8574;-.0567,-.9251,-.7979;.551,-2.0954,-1.1504;-.8109,-1.0721,.402;-.873,-.3715,-1.7854; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6761,-.197,.1897;-.0128,2.217,.449;-.1841,1.9381,1.362;-.1388,.2857,2.6232;-.6332,.2065,3.4449;-.8875,2.2983,.0085;-.583,-.2833,1.9651;1.0473,.1099,-.5237;.6681,1.0098,-.2047;-2.2959,1.8849,-.9858;-2.0196,1.0482,-1.3964;-2.6621,2.4269,-1.6906;2.3669,-.5029,1.6673;1.642,-.2953,2.2869;2.6539,-1.4017,1.8574;-.0567,-.9251,-.7979;.551,-2.0954,-1.1504;-.8109,-1.0721,.402;-.873,-.3715,-1.7854; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF13 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 573.5050321142 19 19 19 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) -0.0193906180 0.000000 2.957478 0.000000 3.064858 0.969877 0.000000 3.073889 2.910752 2.079174 0.000000 4.011443 3.660873 2.745636 0.962205 0.000000 3.582080 0.982791 1.567355 3.383423 4.031007 0.000000 2.874544 2.979095 2.336167 0.976882 1.559563 3.253553 0.000000 0.999205 2.551409 2.900803 3.367571 4.310762 2.969147 3.001072 0.000000 1.621065 1.532382 2.010618 3.028550 3.956985 2.031164 2.818723 1.027313 0.000000 4.636021 2.716878 3.158258 4.498330 5.021186 1.772802 4.042610 3.813309 3.187667 0.000000 4.209996 2.966284 3.430708 4.502819 5.105681 2.194975 3.890470 3.323842 2.940295 0.972167 0.000000 5.407454 3.411916 3.962070 5.436934 5.951432 2.460210 5.003166 4.526634 3.912387 0.961559 1.549297 0.000000 1.659515 3.813757 3.543931 2.795403 3.558583 4.603206 2.973014 2.630009 2.945892 5.872123 5.570709 6.719384 0.000000 2.099771 3.525280 3.029572 1.903172 2.601778 4.279767 2.248224 2.901215 2.976510 5.565140 5.364568 6.461921 0.975943 0.000000 2.277826 4.710496 4.410603 3.351511 3.988815 5.445115 3.426301 3.245796 3.743038 6.586737 6.199162 7.450217 0.962381 1.559559 0.000000 2.123263 3.380745 3.588820 3.629967 4.428734 3.425013 2.884914 1.537998 2.149698 3.597983 2.846895 4.338323 3.482687 3.577463 3.824259 0.000000 2.581820 4.633815 4.808516 4.515057 5.274229 4.766165 3.778324 2.345720 3.248103 4.896357 4.068154 5.573732 3.711182 4.030616 3.735055 1.364933 0.000000 2.644982 3.384823 3.221148 2.688645 3.305296 3.394130 1.765516 2.388922 2.624824 3.588220 3.031627 4.477625 3.467385 3.189456 3.772392 1.424835 2.304755 0.000000 3.229434 3.525986 3.964218 4.517351 5.267542 3.216476 3.762671 2.347610 2.604140 2.784850 1.865853 3.322791 4.736537 4.786903 5.173953 1.395688 2.324332 2.297738 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.3291,.3343,-1.0582;.6357,-1.8756,-1.0036;.0863,-2.2805,-.3145;-1.3722,-1.8506,1.1036;-1.5648,-2.3904,1.8765;1.536,-1.7713,-.6236;-.8946,-1.0588,1.4184;-.3413,.4795,-1.0983;.0842,-.4539,-1.1547;2.9416,-1.0109,.1439;2.6676,-.0797,.1986;3.8381,-1.0116,-.2038;-2.824,-.2975,-.7115;-2.6209,-.9534,-.0179;-3.4955,.2929,-.3557;.1691,1.2821,.1102;-.5006,2.4713,.1304;-.1025,.5129,1.2784;1.5508,1.3939,-.0519; 1.1800433 0.9956563 0.6933484 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= 258 RedAO= T EigKep= 1.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070941623509 -707.070941624 1 7.049446518587e+02 -2.825355829294e+03 8.398545943159e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT32.800S Fri Apr 21 22:45:47 2023 -24.65707 -24.65481 -24.64191 -19.18272 -19.17148 -19.16376 -19.14859 -19.14648 -6.87437 -1.21116 -1.16939 -1.16470 -1.08416 -1.06125 -1.05014 -1.04213 -1.02901 -0.60408 -0.59617 -0.58739 -0.57537 -0.56862 -0.55554 -0.53567 -0.51304 -0.50258 -0.45869 -0.44070 -0.43550 -0.43072 -0.42496 -0.41352 -0.40580 -0.39810 -0.38658 -0.38092 -0.37651 -0.36815 -0.35562 -0.34605 -0.34015 -0.02404 0.00519 0.01789 0.04387 0.05299 0.06873 0.08183 0.08985 0.10651 0.11235 0.11829 0.13582 0.14096 0.14725 0.15080 0.16438 0.16735 0.16941 0.18921 0.19435 0.20447 0.20979 0.21570 0.22777 0.23173 0.24018 0.24600 0.25499 0.26068 0.26553 0.27327 0.28116 0.28365 0.28899 0.29840 0.31070 0.32670 0.33427 0.33782 0.34789 0.35711 0.37469 0.38771 0.40247 0.41988 0.42882 0.45129 0.46685 0.47758 0.48891 0.49066 0.51092 0.51493 0.52023 0.53177 0.54330 0.56653 0.57232 0.58806 0.59748 0.62315 0.63090 0.65431 0.76982 0.88683 0.90091 0.92458 0.95380 0.96208 0.97096 0.98195 0.99214 1.01583 1.02111 1.03011 1.04433 1.05190 1.06396 1.08123 1.13139 1.15136 1.22397 1.23425 1.24472 1.26619 1.27718 1.28219 1.29490 1.30924 1.33236 1.34128 1.35580 1.36275 1.36941 1.38364 1.39712 1.40469 1.41256 1.43067 1.43875 1.45656 1.45958 1.48278 1.49937 1.52123 1.54383 1.56734 1.59496 1.60878 1.64265 1.66085 1.68308 1.70832 1.73652 1.75238 1.78788 1.81461 1.94295 1.95947 1.98265 2.00164 2.01649 2.05779 2.06632 2.10382 2.18452 2.20870 2.23726 2.25296 2.27581 2.29752 2.36864 2.37642 2.44284 2.46655 2.48392 2.53412 2.60996 2.63790 2.65655 2.72819 2.75217 2.77945 2.85018 3.04278 3.08011 3.08914 3.10461 3.11151 3.14057 3.15131 3.19049 3.21558 3.25654 3.29209 3.29535 3.29622 3.31982 3.39819 3.62006 3.66989 3.68021 3.69497 3.75404 3.77210 3.79352 3.79860 3.82005 3.83038 3.83873 3.84957 3.87586 3.89261 3.89474 3.90181 3.91658 3.96367 3.98222 4.07595 4.25099 4.26027 4.38615 4.63560 4.65274 4.94998 4.95501 4.98072 5.00216 5.07898 5.31412 5.34239 5.36648 5.39671 5.46675 5.60082 5.61855 5.63079 5.64812 5.68602 6.30842 6.32373 6.34432 6.40557 6.41790 6.46151 6.47099 6.63698 6.64986 14.56031 49.84201 49.85698 49.86164 49.89177 49.96135 66.81997 66.83107 66.84767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.465694 -0.671322 0.318136 -0.630246 0.314987 0.393126 0.298078 -0.810817 0.492415 -0.610526 0.307305 0.284122 -0.620394 0.346483 0.283952 0.924962 -0.311967 -0.406251 -0.367737 -0.00000 -1.3089 -3.6505 1.7434 4.2519 -36.7547 -59.7005 -55.6119 -0.2007 -6.9310 -6.9349 13.9343 -9.0114 -4.9229 -0.2007 -6.9310 -6.9349 16.9697 -23.6225 18.0367 -7.3757 -0.3264 2.7412 -5.5963 -4.6202 17.0296 13.6982 -570.5737 -713.5441 -250.7120 -68.3866 -72.0895 31.0010 -44.7124 -23.4850 -35.5255 -260.6435 -207.2651 -144.6482 -7.1753 -19.5811 20.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-251 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0709416 RMSD=4.001e-09 Dipole=-0.3338431,0.510248,1.5577554 Quadrupole=-1.1394799,-4.9496139,6.0890938,-6.3967556,2.7387413,-7.4904924 PG=C01 [X(B1F3H10O5)] 0 1.6761118628 -0.1969836225 0.1897059435 0 -0.0127712267 2.2169548746 0.4490296648 0 -0.1840933429 1.9381177373 1.3620251888 0 -0.138812047 0.2857310028 2.623187724 0 -0.6331936844 0.2064624912 3.4448584006 0 -0.8875178725 2.2982629313 0.0084779071 0 -0.5830190179 -0.2833422812 1.9650576768 0 1.0473450134 0.1098913729 -0.5236592237 0 0.668121765 1.0097814819 -0.2046605819 0 -2.2958587772 1.884928436 -0.9857852263 0 -2.019570304 1.0481525163 -1.396369927 0 -2.66214769 2.4268687663 -1.6905755462 0 2.3668811833 -0.5029478054 1.6672764301 0 1.6420172664 -0.2953193443 2.2868956315 0 2.6538530416 -1.4016508208 1.8574255569 0 -0.056722157 -0.9251318717 -0.7978837253 0 0.5509738426 -2.095365252 -1.1504464754 0 -0.8108567988 -1.07209928 0.4020475875 0 -0.8729647155 -0.3714838505 -1.7853892209 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6761,-.197,.1897;-.0128,2.217,.449;-.1841,1.9381,1.362;-.1388,.2857,2.6232;-.6332,.2065,3.4449;-.8875,2.2983,.0085;-.583,-.2833,1.9651;1.0473,.1099,-.5237;.6681,1.0098,-.2047;-2.2959,1.8849,-.9858;-2.0196,1.0482,-1.3964;-2.6621,2.4269,-1.6906;2.3669,-.5029,1.6673;1.642,-.2953,2.2869;2.6539,-1.4017,1.8574;-.0567,-.9251,-.7979;.551,-2.0954,-1.1504;-.8109,-1.0721,.402;-.873,-.3715,-1.7854; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF13 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 573.5050321142 19 19 19 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) -0.0193906180 0.000000 2.957478 0.000000 3.064858 0.969877 0.000000 3.073889 2.910752 2.079174 0.000000 4.011443 3.660873 2.745636 0.962205 0.000000 3.582080 0.982791 1.567355 3.383423 4.031007 0.000000 2.874544 2.979095 2.336167 0.976882 1.559563 3.253553 0.000000 0.999205 2.551409 2.900803 3.367571 4.310762 2.969147 3.001072 0.000000 1.621065 1.532382 2.010618 3.028550 3.956985 2.031164 2.818723 1.027313 0.000000 4.636021 2.716878 3.158258 4.498330 5.021186 1.772802 4.042610 3.813309 3.187667 0.000000 4.209996 2.966284 3.430708 4.502819 5.105681 2.194975 3.890470 3.323842 2.940295 0.972167 0.000000 5.407454 3.411916 3.962070 5.436934 5.951432 2.460210 5.003166 4.526634 3.912387 0.961559 1.549297 0.000000 1.659515 3.813757 3.543931 2.795403 3.558583 4.603206 2.973014 2.630009 2.945892 5.872123 5.570709 6.719384 0.000000 2.099771 3.525280 3.029572 1.903172 2.601778 4.279767 2.248224 2.901215 2.976510 5.565140 5.364568 6.461921 0.975943 0.000000 2.277826 4.710496 4.410603 3.351511 3.988815 5.445115 3.426301 3.245796 3.743038 6.586737 6.199162 7.450217 0.962381 1.559559 0.000000 2.123263 3.380745 3.588820 3.629967 4.428734 3.425013 2.884914 1.537998 2.149698 3.597983 2.846895 4.338323 3.482687 3.577463 3.824259 0.000000 2.581820 4.633815 4.808516 4.515057 5.274229 4.766165 3.778324 2.345720 3.248103 4.896357 4.068154 5.573732 3.711182 4.030616 3.735055 1.364933 0.000000 2.644982 3.384823 3.221148 2.688645 3.305296 3.394130 1.765516 2.388922 2.624824 3.588220 3.031627 4.477625 3.467385 3.189456 3.772392 1.424835 2.304755 0.000000 3.229434 3.525986 3.964218 4.517351 5.267542 3.216476 3.762671 2.347610 2.604140 2.784850 1.865853 3.322791 4.736537 4.786903 5.173953 1.395688 2.324332 2.297738 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.3291,.3343,-1.0582;.6357,-1.8756,-1.0036;.0863,-2.2805,-.3145;-1.3722,-1.8506,1.1036;-1.5648,-2.3904,1.8765;1.536,-1.7713,-.6236;-.8946,-1.0588,1.4184;-.3413,.4795,-1.0983;.0842,-.4539,-1.1547;2.9416,-1.0109,.1439;2.6676,-.0797,.1986;3.8381,-1.0116,-.2038;-2.824,-.2975,-.7115;-2.6209,-.9534,-.0179;-3.4955,.2929,-.3557;.1691,1.2821,.1102;-.5006,2.4713,.1304;-.1025,.5129,1.2784;1.5508,1.3939,-.0519; 1.1800433 0.9956563 0.6933484 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= 258 RedAO= T EigKep= 1.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070941623509 -707.070941624 1 7.049446518587e+02 -2.825355829294e+03 8.398545943159e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8100 158.75 0.0348 0.000 40 42 -0.17985 41 42 0.65178 41 43 0.16123 -706.783927903 2 Singlet-A 7.9434 156.09 0.0662 0.000 39 42 0.18129 40 42 0.58804 40 43 0.20668 41 42 0.11851 41 43 0.21083 3 Singlet-A 8.0177 154.64 0.0436 0.000 39 42 0.64701 39 43 -0.14302 40 42 -0.18966 4 Singlet-A 8.2419 150.43 0.0184 0.000 37 42 0.12076 38 42 0.65437 38 44 0.11702 39 44 0.11576 5 Singlet-A 8.4154 147.33 0.0165 0.000 40 42 -0.26375 40 43 0.26064 41 42 -0.23004 41 43 0.50467 41 44 -0.15160 6 Singlet-A 8.7254 142.10 0.0129 0.000 36 42 -0.15870 40 43 0.55320 41 43 -0.36514 7 Singlet-A 8.8135 140.67 0.0117 0.000 36 42 -0.23271 37 42 0.60360 38 42 -0.15388 39 43 0.10590 40 43 -0.13009 8 Singlet-A 8.8782 139.65 0.0293 0.000 36 42 0.58440 37 42 0.29673 39 43 -0.15878 9 Singlet-A 9.0229 137.41 0.0013 0.000 36 42 0.23939 38 42 -0.10528 39 42 0.15497 39 43 0.48958 39 44 0.37237 10 Singlet-A 9.0642 136.78 0.0046 0.000 35 42 -0.17315 40 44 -0.29286 41 44 0.59498 11 Singlet-A 9.1201 135.95 0.0018 0.000 35 42 0.66181 41 44 0.14667 12 Singlet-A 9.2708 133.74 0.0021 0.000 38 44 0.11437 40 43 0.16339 40 44 0.57950 41 43 0.11076 41 44 0.28578 13 Singlet-A 9.3648 132.39 0.0040 0.000 38 44 0.14148 39 43 -0.37712 39 44 0.52570 40 44 -0.12368 14 Singlet-A 9.4021 131.87 0.0006 0.000 34 42 0.63464 38 43 0.14886 38 44 0.17849 40 44 -0.11202 15 Singlet-A 9.4845 130.72 0.0083 0.000 34 42 -0.23602 38 43 0.49654 38 44 0.37031 39 43 0.11783 16 Singlet-A 9.5539 129.77 0.0253 0.000 33 42 -0.30580 35 43 -0.12030 37 43 0.23147 38 43 -0.32152 38 44 0.37313 39 43 0.11689 39 44 -0.15543 17 Singlet-A 9.6084 129.04 0.0073 0.000 33 42 0.52959 33 43 0.10508 35 43 0.14386 36 43 -0.11994 38 43 -0.28105 38 44 0.25166 18 Singlet-A 9.6800 128.08 0.0235 0.000 32 42 0.11461 33 42 0.15221 36 43 0.10582 37 43 0.62361 38 43 0.15978 38 44 -0.10956 19 Singlet-A 9.7366 127.34 0.0213 0.000 33 42 -0.10340 36 43 -0.22039 40 45 -0.15410 41 45 0.58747 41 46 0.12795 41 47 0.14531 20 Singlet-A 9.7617 127.01 0.0163 0.000 32 42 0.15156 36 43 0.59279 37 43 -0.15148 41 45 0.20720 PT1958.200S Fri Apr 21 22:49:52 2023 -24.65707 -24.65481 -24.64191 -19.18272 -19.17148 -19.16376 -19.14859 -19.14648 -6.87437 -1.21116 -1.16939 -1.16470 -1.08416 -1.06125 -1.05014 -1.04213 -1.02901 -0.60408 -0.59617 -0.58739 -0.57537 -0.56862 -0.55554 -0.53567 -0.51304 -0.50258 -0.45869 -0.44070 -0.43550 -0.43072 -0.42496 -0.41352 -0.40580 -0.39810 -0.38658 -0.38092 -0.37651 -0.36815 -0.35562 -0.34605 -0.34015 -0.02404 0.00519 0.01789 0.04387 0.05299 0.06873 0.08183 0.08985 0.10651 0.11235 0.11829 0.13582 0.14096 0.14725 0.15080 0.16438 0.16735 0.16941 0.18921 0.19435 0.20447 0.20979 0.21570 0.22777 0.23173 0.24018 0.24600 0.25499 0.26068 0.26553 0.27327 0.28116 0.28365 0.28899 0.29840 0.31070 0.32670 0.33427 0.33782 0.34789 0.35711 0.37469 0.38771 0.40247 0.41988 0.42882 0.45129 0.46685 0.47758 0.48891 0.49066 0.51092 0.51493 0.52023 0.53177 0.54330 0.56653 0.57232 0.58806 0.59748 0.62315 0.63090 0.65431 0.76982 0.88683 0.90091 0.92458 0.95380 0.96208 0.97096 0.98195 0.99214 1.01583 1.02111 1.03011 1.04433 1.05190 1.06396 1.08123 1.13139 1.15136 1.22397 1.23425 1.24472 1.26619 1.27718 1.28219 1.29490 1.30924 1.33236 1.34128 1.35580 1.36275 1.36941 1.38364 1.39712 1.40469 1.41256 1.43067 1.43875 1.45656 1.45958 1.48278 1.49937 1.52123 1.54383 1.56734 1.59496 1.60878 1.64265 1.66085 1.68308 1.70832 1.73652 1.75238 1.78788 1.81461 1.94295 1.95947 1.98265 2.00164 2.01649 2.05779 2.06632 2.10382 2.18452 2.20870 2.23726 2.25296 2.27581 2.29752 2.36864 2.37642 2.44284 2.46655 2.48392 2.53412 2.60996 2.63790 2.65655 2.72819 2.75217 2.77945 2.85018 3.04278 3.08011 3.08914 3.10461 3.11151 3.14057 3.15131 3.19049 3.21558 3.25654 3.29209 3.29535 3.29622 3.31982 3.39819 3.62006 3.66989 3.68021 3.69497 3.75404 3.77210 3.79352 3.79860 3.82005 3.83038 3.83873 3.84957 3.87586 3.89261 3.89474 3.90181 3.91658 3.96367 3.98222 4.07595 4.25099 4.26027 4.38615 4.63560 4.65274 4.94998 4.95501 4.98072 5.00216 5.07898 5.31412 5.34239 5.36648 5.39671 5.46675 5.60082 5.61855 5.63079 5.64812 5.68602 6.30842 6.32373 6.34432 6.40557 6.41790 6.46151 6.47099 6.63698 6.64986 14.56031 49.84201 49.85698 49.86164 49.89177 49.96135 66.81997 66.83107 66.84767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.465694 -0.671322 0.318136 -0.630246 0.314987 0.393126 0.298078 -0.810817 0.492415 -0.610526 0.307305 0.284122 -0.620394 0.346483 0.283952 0.924962 -0.311967 -0.406251 -0.367737 -0.00000 -1.3089 -3.6505 1.7434 4.2519 -36.7547 -59.7005 -55.6119 -0.2007 -6.9310 -6.9349 13.9343 -9.0114 -4.9229 -0.2007 -6.9310 -6.9349 16.9697 -23.6225 18.0367 -7.3757 -0.3264 2.7412 -5.5963 -4.6202 17.0296 13.6982 -570.5737 -713.5441 -250.7120 -68.3866 -72.0895 31.0010 -44.7124 -23.4850 -35.5255 -260.6435 -207.2651 -144.6482 -7.1753 -19.5811 20.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-251 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0709416 RMSD=4.001e-09 PG=C01 [X(B1F3H10O5)] 0 1.6761118628 -0.1969836225 0.1897059435 0 -0.0127712267 2.2169548746 0.4490296648 0 -0.1840933429 1.9381177373 1.3620251888 0 -0.138812047 0.2857310028 2.623187724 0 -0.6331936844 0.2064624912 3.4448584006 0 -0.8875178725 2.2982629313 0.0084779071 0 -0.5830190179 -0.2833422812 1.9650576768 0 1.0473450134 0.1098913729 -0.5236592237 0 0.668121765 1.0097814819 -0.2046605819 0 -2.2958587772 1.884928436 -0.9857852263 0 -2.019570304 1.0481525163 -1.396369927 0 -2.66214769 2.4268687663 -1.6905755462 0 2.3668811833 -0.5029478054 1.6672764301 0 1.6420172664 -0.2953193443 2.2868956315 0 2.6538530416 -1.4016508208 1.8574255569 0 -0.056722157 -0.9251318717 -0.7978837253 0 0.5509738426 -2.095365252 -1.1504464754 0 -0.8108567988 -1.07209928 0.4020475875 0 -0.8729647155 -0.3714838505 -1.7853892209 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6761,-.197,.1897;-.0128,2.217,.449;-.1841,1.9381,1.362;-.1388,.2857,2.6232;-.6332,.2065,3.4449;-.8875,2.2983,.0085;-.583,-.2833,1.9651;1.0473,.1099,-.5237;.6681,1.0098,-.2047;-2.2959,1.8849,-.9858;-2.0196,1.0482,-1.3964;-2.6621,2.4269,-1.6906;2.3669,-.5029,1.6673;1.642,-.2953,2.2869;2.6539,-1.4017,1.8574;-.0567,-.9251,-.7979;.551,-2.0954,-1.1504;-.8109,-1.0721,.402;-.873,-.3715,-1.7854; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF13 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 573.5050321142 19 19 19 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) -0.0193906180 0.000000 2.957478 0.000000 3.064858 0.969877 0.000000 3.073889 2.910752 2.079174 0.000000 4.011443 3.660873 2.745636 0.962205 0.000000 3.582080 0.982791 1.567355 3.383423 4.031007 0.000000 2.874544 2.979095 2.336167 0.976882 1.559563 3.253553 0.000000 0.999205 2.551409 2.900803 3.367571 4.310762 2.969147 3.001072 0.000000 1.621065 1.532382 2.010618 3.028550 3.956985 2.031164 2.818723 1.027313 0.000000 4.636021 2.716878 3.158258 4.498330 5.021186 1.772802 4.042610 3.813309 3.187667 0.000000 4.209996 2.966284 3.430708 4.502819 5.105681 2.194975 3.890470 3.323842 2.940295 0.972167 0.000000 5.407454 3.411916 3.962070 5.436934 5.951432 2.460210 5.003166 4.526634 3.912387 0.961559 1.549297 0.000000 1.659515 3.813757 3.543931 2.795403 3.558583 4.603206 2.973014 2.630009 2.945892 5.872123 5.570709 6.719384 0.000000 2.099771 3.525280 3.029572 1.903172 2.601778 4.279767 2.248224 2.901215 2.976510 5.565140 5.364568 6.461921 0.975943 0.000000 2.277826 4.710496 4.410603 3.351511 3.988815 5.445115 3.426301 3.245796 3.743038 6.586737 6.199162 7.450217 0.962381 1.559559 0.000000 2.123263 3.380745 3.588820 3.629967 4.428734 3.425013 2.884914 1.537998 2.149698 3.597983 2.846895 4.338323 3.482687 3.577463 3.824259 0.000000 2.581820 4.633815 4.808516 4.515057 5.274229 4.766165 3.778324 2.345720 3.248103 4.896357 4.068154 5.573732 3.711182 4.030616 3.735055 1.364933 0.000000 2.644982 3.384823 3.221148 2.688645 3.305296 3.394130 1.765516 2.388922 2.624824 3.588220 3.031627 4.477625 3.467385 3.189456 3.772392 1.424835 2.304755 0.000000 3.229434 3.525986 3.964218 4.517351 5.267542 3.216476 3.762671 2.347610 2.604140 2.784850 1.865853 3.322791 4.736537 4.786903 5.173953 1.395688 2.324332 2.297738 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.3291,.3343,-1.0582;.6357,-1.8756,-1.0036;.0863,-2.2805,-.3145;-1.3722,-1.8506,1.1036;-1.5648,-2.3904,1.8765;1.536,-1.7713,-.6236;-.8946,-1.0588,1.4184;-.3413,.4795,-1.0983;.0842,-.4539,-1.1547;2.9416,-1.0109,.1439;2.6676,-.0797,.1986;3.8381,-1.0116,-.2038;-2.824,-.2975,-.7115;-2.6209,-.9534,-.0179;-3.4955,.2929,-.3557;.1691,1.2821,.1102;-.5006,2.4713,.1304;-.1025,.5129,1.2784;1.5508,1.3939,-.0519; 1.1800433 0.9956563 0.6933484 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= 441 RedAO= T EigKep= 3.82D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.074958990747 -707.110295287590 -0.035336296843 -707.110484707248 -0.000189419658 -707.110752580145 -0.000267872897 -707.110768904591 -0.000016324446 -707.110769956423 -0.000001051832 -707.110770044819 -0.000000088396 -707.110770056435 -0.000000011616 -707.110770056531 -0.000000000097 -707.110770056618 -0.000000000087 -707.110770057 10 7.048296933512e+02 -2.825533791712e+03 8.401076868081e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT943.100S Fri Apr 21 22:51:51 2023 -24.65375 -24.65230 -24.63969 -19.17942 -19.16868 -19.16269 -19.14716 -19.14573 -6.86298 -1.20630 -1.16526 -1.16055 -1.08050 -1.05755 -1.04749 -1.03944 -1.02650 -0.59995 -0.59245 -0.58349 -0.57253 -0.56591 -0.55304 -0.53156 -0.50913 -0.49912 -0.45708 -0.43946 -0.43401 -0.42948 -0.42263 -0.41192 -0.40499 -0.39660 -0.38547 -0.37953 -0.37518 -0.36621 -0.35500 -0.34540 -0.33972 -0.02317 0.00501 0.01725 0.04268 0.05177 0.06805 0.08092 0.08824 0.10538 0.11027 0.11683 0.13414 0.13933 0.14669 0.14973 0.16306 0.16420 0.16704 0.18500 0.19164 0.19924 0.20336 0.21062 0.21784 0.22832 0.23120 0.23385 0.24397 0.24970 0.26108 0.26283 0.27075 0.27941 0.28358 0.29295 0.29832 0.31241 0.32082 0.32360 0.33697 0.34429 0.36445 0.38394 0.38426 0.39135 0.40788 0.42273 0.42921 0.44138 0.45205 0.46435 0.46877 0.48089 0.48716 0.48917 0.49566 0.50531 0.51996 0.52875 0.53918 0.56340 0.57361 0.57532 0.59091 0.60900 0.61525 0.64035 0.65627 0.67338 0.68782 0.69271 0.69921 0.71323 0.74036 0.75250 0.77124 0.77870 0.79010 0.81245 0.82070 0.83118 0.84241 0.84958 0.86041 0.87566 0.88581 0.90706 0.91381 0.93497 0.93877 0.95425 0.96317 0.98708 1.00069 1.00745 1.01930 1.02897 1.04557 1.04817 1.05545 1.06739 1.09416 1.10351 1.11007 1.12473 1.13832 1.14691 1.14925 1.15896 1.17822 1.17916 1.21080 1.22075 1.23237 1.23640 1.25251 1.26195 1.26688 1.27951 1.29350 1.30197 1.31957 1.32726 1.34543 1.34630 1.35562 1.36513 1.37133 1.38957 1.39758 1.40233 1.40857 1.41854 1.42715 1.44206 1.46488 1.47900 1.50302 1.51199 1.51785 1.53071 1.53962 1.55811 1.57026 1.59940 1.60578 1.61505 1.63589 1.65504 1.67105 1.68583 1.69784 1.72105 1.73353 1.76120 1.77653 1.78645 1.81767 1.84244 1.87345 1.89100 1.94242 1.97264 2.00542 2.03602 2.04506 2.08882 2.10487 2.12792 2.19724 2.24332 2.25047 2.26976 2.31978 2.35301 2.37709 2.55809 2.57271 2.59007 2.63902 2.67110 2.67271 2.71846 2.74560 2.75470 2.77627 2.77869 2.80706 2.83611 2.89942 2.94940 2.98453 3.01575 3.08428 3.13590 3.15519 3.17812 3.18693 3.25494 3.26713 3.28794 3.30643 3.32600 3.33054 3.36374 3.37495 3.40563 3.41361 3.41669 3.42698 3.44580 3.45541 3.46934 3.48674 3.49607 3.51790 3.53801 3.58707 3.63429 3.65630 3.71181 3.74860 3.75564 3.78501 3.81811 3.97823 3.99464 4.01226 4.05074 4.05659 4.07559 4.13860 4.16236 4.19750 4.22258 4.26162 4.31179 4.32769 4.33409 4.35829 4.40724 4.58736 4.60349 4.61836 4.63673 4.65113 4.65857 4.67764 4.68281 4.71396 4.71781 4.72747 4.75478 4.76472 4.78209 4.78629 4.79692 4.82421 4.85853 4.89161 4.92095 4.93191 4.94113 4.95781 4.99057 5.00857 5.02324 5.04136 5.06310 5.07100 5.09066 5.10206 5.11669 5.13669 5.15278 5.19269 5.19826 5.21257 5.22835 5.24243 5.25038 5.27368 5.29037 5.30314 5.31719 5.35498 5.37260 5.39582 5.40965 5.42446 5.44651 5.45875 5.47539 5.50806 5.51547 5.53916 5.55626 5.58039 5.59463 5.62622 5.63294 5.67574 5.69261 5.73630 5.75174 5.75850 5.78133 5.84151 5.84658 5.87354 6.09208 6.39676 6.43460 6.47688 6.50155 6.52495 6.60449 6.64717 6.64921 6.65395 6.66049 6.68152 6.72338 6.74419 6.77114 6.79796 6.81080 6.87539 6.89427 6.91193 6.94246 6.95426 6.96231 6.99166 7.00415 7.00951 7.03287 7.03836 7.05283 7.09752 7.17246 7.18793 7.24520 7.33365 7.36085 7.44154 7.47034 7.48581 7.63789 7.98896 8.03279 14.31368 14.34208 14.34853 14.37750 14.38091 14.39437 14.40871 14.42018 14.42776 14.44144 14.44632 14.46561 14.47116 14.48033 14.56449 14.64852 14.65252 14.66098 14.69401 14.77960 14.96962 15.03122 15.03208 15.05072 15.06349 16.02503 19.32406 19.34344 19.36270 19.36971 19.38246 19.40071 19.40645 19.43109 19.44368 19.47367 19.54455 19.55622 19.59552 19.60953 19.63479 49.97081 49.97273 49.98056 50.02033 50.08586 66.99936 67.06556 67.08828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.431175 -0.706561 0.304106 -0.637513 0.271471 0.403790 0.354288 -0.787415 0.524755 -0.597596 0.341887 0.238536 -0.604786 0.361871 0.232390 1.003934 -0.333151 -0.446194 -0.354989 -0.00000 -1.3047 -3.6470 1.5401 4.1683 -36.9813 -58.9516 -55.0243 -0.2048 -6.3840 -6.5781 13.3378 -8.6325 -4.7053 -0.2048 -6.3840 -6.5781 16.0678 -23.3611 16.9168 -7.0340 -0.8544 2.0614 -5.5606 -4.6408 16.4016 13.1557 -578.9868 -709.0238 -248.8212 -68.9924 -67.4374 31.4273 -43.2099 -22.0198 -33.4004 -258.1978 -205.4102 -143.3662 -7.0917 -19.1486 20.2951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-251 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1107701 RMSD=3.276e-09 Dipole=-0.2776033,0.5520037,1.5190807 Quadrupole=-0.9126789,-4.7766831,5.689362,-6.0910816,2.6625365,-7.0817404 PG=C01 [X(B1F3H10O5)] 0 1.6761118628 -0.1969836225 0.1897059435 0 -0.0127712267 2.2169548746 0.4490296648 0 -0.1840933429 1.9381177373 1.3620251888 0 -0.138812047 0.2857310028 2.623187724 0 -0.6331936844 0.2064624912 3.4448584006 0 -0.8875178725 2.2982629313 0.0084779071 0 -0.5830190179 -0.2833422812 1.9650576768 0 1.0473450134 0.1098913729 -0.5236592237 0 0.668121765 1.0097814819 -0.2046605819 0 -2.2958587772 1.884928436 -0.9857852263 0 -2.019570304 1.0481525163 -1.396369927 0 -2.66214769 2.4268687663 -1.6905755462 0 2.3668811833 -0.5029478054 1.6672764301 0 1.6420172664 -0.2953193443 2.2868956315 0 2.6538530416 -1.4016508208 1.8574255569 0 -0.056722157 -0.9251318717 -0.7978837253 0 0.5509738426 -2.095365252 -1.1504464754 0 -0.8108567988 -1.07209928 0.4020475875 0 -0.8729647155 -0.3714838505 -1.7853892209