Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF42 gas EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.729,.1545,-.1103;1.3662,-.9793,.3823;1.5975,1.2369,-.1136;.2169,-.0709,-1.3788;-.4009,.4741,.8508;-1.0955,-.2792,.9892;-.8852,1.3553,.6773;1.1106,4.4536,.3101;1.4417,-4.1641,-.377;-.7206,-3.2576,-.7119;-1.5461,2.6968,.3683;-.8071,3.2912,.0953;-2.1034,-1.3503,1.0842;-1.9905,-1.9257,.2761;-2.1399,2.6439,-.3844;-1.9837,-1.9231,1.8452;.7611,-3.7345,.1437;1.108,-2.8566,.3494;.679,3.9659,-.3943;1.1931,3.1538,-.4951;-1.5016,-2.768,-1.0442;-1.1375,-2.0991,-1.6322; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237518/Gau-22054.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237518/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF42/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF42 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 17 19 21 2 3 4 5 18 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.3907 1.3878 1.3864 1.5175 1.8952 1.0339 1.0204 1.4738 1.527 0.9593 0.9586 1.7762 0.9798 0.9869 0.9602 1.7039 0.9985 0.96 1.6406 0.9661 0.9664 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 9 9 10 2 8 8 12 10 10 14 1 1 1 1 1 1 2 5 5 5 10 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 21 12 15 15 14 16 16 10 18 18 17 12 20 20 14 22 22 110.4852 111.1521 106.7692 110.8406 107.6502 109.7974 137.6395 115.5662 115.3169 109.4589 164.2473 105.1348 112.202 106.2258 106.8174 113.5441 106.4774 116.8043 105.5469 99.0951 162.3094 112.5042 105.3338 99.2804 102.7765 104.6501 104.3412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 5 5 11 13 5 5 11 13 6 7 12 14 6 7 12 14 13 11 19 21 13 11 19 21 9 20 1 1 9 20 1 1 -1 -1 -1 -1 -2 -2 -2 -2 179.3093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9686 166.1859 169.4474 184.0638 179.1103 180.5257 176.1988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 21 21 17 17 7 7 15 15 6 6 16 16 9 10 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 17 17 2 2 2 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 17 17 21 21 19 19 19 19 21 21 21 21 18 18 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 9 18 14 22 8 20 8 20 10 22 10 22 2 2 -161.6833 -38.1949 81.5331 -57.9715 172.6209 -176.6205 53.9719 62.6268 -66.7807 7.2471 -37.9099 76.474 -170.0956 -55.7117 -19.4296 97.6092 111.0513 -131.91 -135.0901 -22.4465 -36.0685 72.7032 -93.5821 15.2678 150.3312 -100.8189 78.5116 -28.9919 -40.283 -147.7864 110.2462 -10.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 668.6633270272 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.43D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00093 0.00161 0.00285 0.00465 0.00556 0.00868 0.01012 0.01192 0.01356 0.01786 0.02197 0.02486 0.02786 0.03088 0.03218 0.03314 0.04157 0.04892 0.05217 0.05456 0.06117 0.06978 0.07284 0.07556 0.07751 0.08688 0.09293 0.09877 0.10365 0.10663 0.11197 0.11537 0.11709 0.12862 0.12979 0.13982 0.14844 0.16443 0.17862 0.19551 0.20854 0.24835 0.26859 0.40792 0.41600 0.43244 0.45700 0.47095 0.48450 0.49839 0.50615 0.54062 0.54840 0.55472 0.55552 0.55714 0.56119 0.57595 1.68262 -5.81226664e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.64041 2.64015 2.64512 2.87313 3.48505 1.93429 1.91307 2.87710 2.97594 1.81740 1.81665 3.44597 1.84895 1.86359 1.81846 3.27165 1.88710 1.81786 3.15086 1.83536 1.83700 1.82837 1.95213 1.93622 1.86272 1.93452 1.87018 1.90493 2.29751 1.98734 1.99177 1.92264 2.76789 1.86926 2.05159 1.86488 1.85789 2.07100 1.87339 2.23206 1.85896 1.76498 2.81684 2.16393 1.85869 1.75132 1.84451 1.81017 1.79798 3.10911 3.06225 2.84337 2.91056 3.25378 3.15410 3.15233 3.16097 -2.50385 -0.33408 1.73922 -1.04143 3.01365 -3.13518 0.91990 1.05215 -1.17596 -0.57407 -0.54821 1.53623 -2.81711 -0.73268 -0.34918 1.75830 1.86731 -2.30840 -2.45759 -0.33992 -0.77776 1.10751 -1.91317 0.08318 2.22425 -2.06258 1.42906 -0.43410 -0.76163 -2.62478 2.63547 0.27363 -0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00016 -0.00001 -0.00000 -0.00054 0.00003 -0.00002 0.00000 0.00020 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00028 -0.00007 -0.00006 0.00001 0.00019 -0.00002 -0.00010 -0.00004 0.00010 -0.00011 0.00001 0.00016 0.00004 0.00023 -0.00045 0.00031 0.00003 -0.00005 -0.00010 0.00002 0.00011 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00008 -0.00002 -0.00006 -0.00007 -0.00004 -0.00004 0.00006 -0.00001 0.00009 -0.00002 0.00008 -0.00015 -0.00000 -0.00014 0.00015 0.00001 0.00018 0.00020 0.00007 0.00009 -0.00101 -0.00061 0.00042 0.00051 -0.00023 -0.00009 -0.00005 0.00009 -0.00016 -0.00020 -0.00009 -0.00012 0.00073 0.00038 -0.00009 0.00007 0.00006 -0.00014 0.00027 -0.00001 -0.00002 0.00003 0.00014 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00010 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00009 -0.00006 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00018 0.00006 -0.00011 0.00007 0.00000 0.00010 -0.00001 -0.00001 0.00009 -0.00001 -0.00006 -0.00003 0.00016 0.00001 0.00009 -0.00000 0.00005 0.00001 -0.00003 -0.00001 0.00012 -0.00018 0.00004 -0.00010 0.00014 0.00007 -0.00006 -0.00014 -0.00011 0.00000 0.00024 -0.00004 0.00020 0.00005 0.00028 0.00027 -0.00027 -0.00034 -0.00012 -0.00018 0.00005 0.00012 -0.00010 -0.00003 0.00000 -0.00000 -0.00009 -0.00005 0.00009 0.00025 0.00003 0.00019 0.00000 -0.00004 -0.00003 -0.00007 -0.00007 -0.00014 -0.00008 0.00011 0.00002 -0.00014 0.00025 -0.00001 -0.00005 0.00001 0.00030 -0.00001 -0.00001 -0.00056 0.00002 -0.00003 -0.00000 0.00017 -0.00004 -0.00000 0.00013 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00008 -0.00006 -0.00001 0.00000 0.00032 -0.00004 -0.00007 -0.00017 0.00025 -0.00013 -0.00004 -0.00004 0.00020 -0.00012 -0.00001 0.00025 0.00003 0.00017 -0.00047 0.00046 0.00003 0.00004 -0.00011 0.00008 0.00013 -0.00002 -0.00000 0.00009 -0.00018 0.00003 -0.00011 0.00006 0.00005 -0.00012 -0.00020 -0.00014 -0.00004 0.00029 -0.00004 0.00029 0.00003 0.00037 0.00012 -0.00027 -0.00048 0.00003 -0.00017 0.00024 0.00032 -0.00003 0.00006 -0.00100 -0.00061 0.00033 0.00046 -0.00013 0.00017 -0.00002 0.00029 -0.00016 -0.00024 -0.00012 -0.00019 0.00066 0.00025 2.64033 2.64026 2.64514 2.87299 3.48530 1.93428 1.91302 2.87711 2.97624 1.81739 1.81664 3.44541 1.84897 1.86356 1.81846 3.27182 1.88706 1.81785 3.15099 1.83533 1.83698 1.82835 1.95210 1.93624 1.86279 1.93446 1.87016 1.90494 2.29783 1.98730 1.99170 1.92247 2.76815 1.86913 2.05155 1.86484 1.85809 2.07089 1.87339 2.23231 1.85899 1.76515 2.81636 2.16439 1.85872 1.75136 1.84440 1.81025 1.79810 3.10909 3.06225 2.84346 2.91038 3.25380 3.15399 3.15239 3.16101 -2.50397 -0.33429 1.73908 -1.04147 3.01394 -3.13522 0.92019 1.05218 -1.17559 -0.57395 -0.54848 1.53575 -2.81708 -0.73285 -0.34894 1.75862 1.86729 -2.30834 -2.45859 -0.34053 -0.77743 1.10798 -1.91330 0.08335 2.22423 -2.06230 1.42889 -0.43434 -0.76174 -2.62497 2.63613 0.27388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001056 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.906180e-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 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 17 19 21 2 3 4 5 18 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.3972 1.3971 1.3997 1.5204 1.8442 1.0236 1.0124 1.5225 1.5748 0.9617 0.9613 1.8235 0.9784 0.9862 0.9623 1.7313 0.9986 0.962 1.6674 0.9712 0.9721 0.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 9 9 10 2 8 8 12 10 10 14 1 1 1 1 1 1 2 5 5 5 10 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 21 12 15 15 14 16 16 10 18 18 17 12 20 20 14 22 22 111.8486 110.9372 106.7257 110.8398 107.1532 109.1447 131.6377 113.8661 114.1199 110.1589 158.5887 107.101 117.5474 106.85 106.4494 118.6597 107.3376 127.8877 106.5108 101.1258 161.393 123.984 106.4951 100.343 105.6824 103.7152 103.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 5 5 11 6 7 12 14 6 7 12 13 11 19 21 13 11 19 9 20 1 1 9 20 1 -1 -1 -1 -1 -2 -2 -2 178.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4542 162.9129 166.7628 186.4277 180.7165 180.6151 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 21 21 17 17 7 7 15 15 6 6 16 16 9 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 17 2 2 2 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 17 17 21 21 19 19 19 19 21 21 21 21 18 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 9 18 14 22 8 20 8 20 10 22 10 22 2 -143.46 -19.1415 99.6502 -59.6696 172.6693 -179.6324 52.7065 60.2839 -67.3773 -32.8917 -31.4098 88.0193 -161.4086 -41.9794 -20.0063 100.7431 106.9893 -132.2614 -140.8097 -19.4758 -44.5626 63.4559 -109.6166 4.7661 127.44 -118.1773 81.8789 -24.872 -43.638 -150.3889 151.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0209310433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.729,.1545,-.1103;1.3662,-.9793,.3823;1.5975,1.2369,-.1136;.2169,-.0709,-1.3788;-.401,.4741,.8508;-1.0955,-.2792,.9892;-.8852,1.3553,.6773;1.1106,4.4536,.3101;1.4417,-4.1641,-.377;-.7206,-3.2576,-.7119;-1.5461,2.6968,.3682;-.8071,3.2912,.0953;-2.1034,-1.3503,1.0842;-1.9905,-1.9257,.2761;-2.1399,2.6439,-.3844;-1.9837,-1.9231,1.8452;.7611,-3.7345,.1437;1.108,-2.8566,.3494;.679,3.9659,-.3943;1.1931,3.1538,-.4951;-1.5016,-2.768,-1.0442;-1.1375,-2.0991,-1.6322; 0.000000 1.390747 0.000000 1.387850 2.282821 0.000000 1.386390 2.290799 2.284136 0.000000 1.517477 2.335530 2.346482 2.376956 0.000000 2.173933 2.630335 3.281389 2.715401 1.033947 0.000000 2.160603 3.256763 2.608383 2.734308 1.020388 1.677248 0.000000 4.336474 5.439399 3.280780 4.911435 4.291106 5.265692 3.703705 0.000000 4.385111 3.274962 5.409739 4.388418 5.139636 4.837012 6.081975 8.651416 0.000000 3.755675 3.277588 5.092370 3.387990 4.058252 3.450360 4.820340 7.991226 2.368436 0.000000 3.445069 4.689923 3.499363 3.717579 2.546491 3.073300 1.527027 3.185514 7.520265 6.107576 0.000000 3.498748 4.800336 3.169546 3.811210 2.944834 3.691910 2.023014 2.252757 7.801432 6.598896 0.986851 0.000000 3.422541 3.559311 4.671786 3.617605 2.506240 1.473804 2.994967 6.679378 4.756120 2.962404 4.147538 4.919536 0.000000 3.445581 3.489198 4.798759 3.324374 2.935296 2.005120 3.485353 7.093183 4.149334 2.088677 4.644724 5.352493 0.998455 0.000000 3.808249 5.099806 4.002610 3.730024 3.042641 3.394400 2.088504 3.784565 7.692620 6.078521 0.960181 1.557357 4.255753 4.619470 0.000000 3.936943 3.775325 5.162230 4.320642 3.039855 2.055272 3.649507 7.252170 4.657683 3.148833 4.869979 5.624596 0.960035 1.569185 5.084608 0.000000 3.897384 2.830937 5.047884 4.004524 4.422979 4.012641 5.376023 8.197251 0.958561 1.776248 6.836326 7.198792 3.843807 3.295580 7.026983 3.702803 0.000000 3.069408 1.895217 4.148598 3.397168 3.690754 3.450774 4.671249 7.310273 1.532552 2.151983 6.155034 6.444194 3.622469 3.236167 6.429788 3.559195 0.966143 0.000000 3.822320 5.052760 2.893030 4.180722 3.861229 4.804544 3.226464 0.959329 8.165731 7.364633 2.672597 1.703908 6.179739 6.502776 3.113460 6.840012 7.719600 6.876264 0.000000 3.059375 4.228811 1.995894 3.483227 3.396109 4.384841 2.988093 1.531187 7.323148 6.694427 2.908138 2.090048 5.800723 6.044146 3.373567 6.430011 6.931383 6.070049 0.966387 0.000000 3.793213 3.668618 5.148802 3.215525 3.913259 3.239410 4.510579 7.798025 3.325230 0.979809 5.644560 6.204418 2.627184 1.640599 5.489179 3.048771 2.732237 2.959738 7.107922 6.529258 0.000000 3.298258 3.403053 4.573369 2.451988 3.650942 3.191535 4.163043 7.194771 3.534341 1.537095 5.212479 5.670035 2.978720 2.097458 5.005798 3.583274 3.071293 3.089113 6.451082 5.858188 0.962170 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2713,-.7846,-.0509;.8043,-1.407,-.6754;-1.4207,-1.5507,-.1854;.0018,-.5355,1.2853;-.5034,.5253,-.781;.3031,1.1719,-.8046;-1.3414,1.037,-.5035;-4.5894,-.7419,-.4467;3.9766,-1.8723,-.008;3.2504,.2552,.7374;-2.6231,1.7328,-.0508;-3.274,1.0053,.0936;1.4519,2.0924,-.7343;2.0206,1.7869,.0274;-2.518,2.171,.7971;2.0089,2.0709,-1.5159;3.6008,-1.0755,-.3857;2.6965,-1.308,-.6338;-4.0645,-.4879,.315;-3.2963,-1.0742,.3029;2.8277,.9974,1.2177;2.1347,.5845,1.7422; 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0.000000 1.397247 0.000000 1.397107 2.314559 0.000000 1.399736 2.304199 2.302735 0.000000 1.520397 2.342361 2.348714 2.380493 0.000000 2.149103 2.619484 3.265568 2.669621 1.023581 0.000000 2.143463 3.248809 2.577886 2.718353 1.012354 1.669369 0.000000 4.415198 5.553172 3.281358 4.872614 4.541704 5.508454 3.963719 0.000000 4.390740 3.331373 5.397469 4.292278 5.252460 4.982879 6.155762 8.644193 0.000000 3.671921 3.309202 4.992081 3.112718 4.090909 3.531587 4.790926 7.900734 2.530318 0.000000 3.453179 4.713033 3.447047 3.729830 2.585168 3.128686 1.574798 3.359461 7.607093 6.079474 0.000000 3.499668 4.820247 3.117857 3.787736 3.000311 3.743670 2.089465 2.404917 7.820089 6.490619 0.986167 0.000000 3.407012 3.559195 4.678256 3.521293 2.542035 1.522497 3.028965 6.947548 4.910888 3.050640 4.246065 4.998180 0.000000 3.398942 3.480609 4.760107 3.178784 2.950707 2.043593 3.481850 7.222481 4.286638 2.149268 4.693987 5.357775 0.998613 0.000000 3.958500 5.252733 4.093644 3.910274 3.160555 3.503757 2.192642 3.917890 7.894448 6.127636 0.962285 1.564822 4.365379 4.715755 0.000000 4.005248 3.865239 5.270969 4.282497 3.147796 2.155977 3.743114 7.652785 4.906480 3.333267 5.013458 5.773880 0.961969 1.579605 5.206061 0.000000 3.779085 2.781986 4.931514 3.727612 4.456798 4.093064 5.365425 8.152730 0.961328 1.823528 6.838009 7.131541 3.953679 3.357704 7.115478 3.952916 0.000000 2.962697 1.844209 4.040871 3.155300 3.749275 3.558833 4.685012 7.295563 1.548589 2.225319 6.178183 6.404597 3.769246 3.332886 6.549268 3.855122 0.971229 0.000000 3.731242 4.979417 2.761943 4.031318 3.876113 4.799548 3.263585 0.961728 7.983816 7.074971 2.689538 1.731282 6.186908 6.401086 3.170783 6.946472 7.461296 6.650523 0.000000 2.955541 4.124917 1.846275 3.371166 3.376605 4.342321 2.996204 1.549447 7.122009 6.411021 2.925664 2.132284 5.771813 5.926787 3.499943 6.492345 6.644156 5.804978 0.972096 0.000000 3.646115 3.642112 4.973120 2.902343 3.856212 3.237041 4.390834 7.613620 3.489626 0.978422 5.529551 6.003909 2.649214 1.667364 5.454749 3.140198 2.757653 2.988485 6.737819 6.180554 0.000000 3.067456 3.320244 4.291432 2.075439 3.494033 3.102597 3.935564 6.833596 3.688549 1.530466 4.983714 5.343166 2.952965 2.107823 4.902841 3.626261 3.034683 3.028326 5.942632 5.387676 0.967533 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2293,-.7313,-.2001;.8398,-1.3252,-.8759;-1.3942,-1.4966,-.2953;.0985,-.4878,1.1387;-.5047,.5928,-.8948;.2914,1.2362,-.8905;-1.3376,1.0662,-.5677;-4.6238,-1.0534,.0797;3.9693,-1.9909,.0519;3.1249,.2169,.9547;-2.6877,1.689,-.0487;-3.2802,.938,.1911;1.4786,2.1723,-.7104;2.0032,1.8182,.0621;-2.6449,2.2669,.7195;2.0904,2.2877,-1.4436;3.5245,-1.1665,-.1641;2.641,-1.4064,-.4885;-3.8851,-.6459,.5413;-3.1009,-1.1818,.3347;2.6109,.95,1.3493;1.8256,.5129,1.7075; 1.3089055 0.5292850 0.4463992 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -3.00818042e-01 6.81515149e-02 -2.66180396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000269909 0.001209457 0.002667379 0.001551197 -0.009636895 0.003478251 0.002253030 0.010447036 -0.000166814 -0.005452990 -0.003187469 -0.005820927 -0.002685876 0.001098556 0.001637920 0.003243498 0.002445710 -0.000916455 0.002120305 -0.003261208 0.000110053 0.002484640 0.002792400 0.001800855 0.002991516 -0.002450172 -0.001228700 0.001071351 -0.001472113 -0.000188452 -0.000213038 0.000362545 0.001273618 -0.000044246 0.001434900 -0.000997866 -0.001333333 0.000471356 -0.000042835 -0.000509571 -0.001291205 -0.000066457 -0.002646083 0.000717216 -0.001827654 -0.000931342 -0.001786169 0.002509923 -0.004032420 -0.001383483 0.000145146 0.002645640 0.005576401 0.000897233 -0.003179448 0.000477827 -0.000556452 0.003439325 -0.005067886 -0.000465953 -0.002210494 -0.000104449 0.000834569 0.001708248 0.002607645 -0.003076384 0.010447036 0.002873372 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549376102845 -783.549377026140 -0.000000923295 -783.549377029504 -0.000000003363 -783.549377036308 -0.000000006804 -783.549377036814 -0.000000000506 -783.549377036830 -0.000000000016 -783.549377037 6 7.811818123126e+02 -3.203573605989e+03 9.667814474098e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT23728.700S Wed Oct 12 23:45:47 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.926557 -0.419047 -0.396497 -0.340723 -0.903704 0.552955 0.551051 0.272346 0.281581 0.387644 -0.671911 0.406946 -0.709957 0.425598 0.274655 0.281960 -0.620221 0.324329 -0.576862 0.312243 -0.630218 0.271273 -0.00000 -24.65904 -24.65824 -24.65239 -19.17998 -19.15519 -19.15283 -19.14925 -19.14187 -19.12774 -6.87929 -1.21574 -1.17481 -1.16862 -1.08082 -1.04988 -1.04022 -1.03480 -1.03163 -1.01319 -0.60642 -0.60546 -0.57566 -0.56314 -0.56120 -0.55921 -0.54464 -0.53008 -0.51580 -0.51152 -0.45690 -0.44251 -0.43263 -0.42694 -0.42083 -0.41784 -0.41074 -0.40774 -0.39592 -0.38659 -0.38122 -0.37474 -0.35298 -0.34958 -0.34682 -0.33491 -0.32332 -0.01499 -0.00128 0.01773 0.03113 0.04600 0.05745 0.08045 0.09605 0.09999 0.11292 0.11436 0.12965 0.13067 0.14084 0.14895 0.15006 0.15835 0.16003 0.17203 0.17615 0.17718 0.18115 0.18623 0.19983 0.20767 0.21748 0.21913 0.22547 0.24088 0.24504 0.25105 0.25688 0.26265 0.26971 0.27387 0.27769 0.28593 0.29095 0.29735 0.30105 0.30905 0.32235 0.33000 0.34387 0.34648 0.36019 0.37328 0.39332 0.39771 0.41100 0.42669 0.43132 0.46494 0.47539 0.48591 0.48783 0.49553 0.49978 0.51138 0.52567 0.53008 0.55294 0.56625 0.56841 0.58034 0.59737 0.61381 0.62885 0.63514 0.65602 0.66784 0.75505 0.91105 0.92028 0.93722 0.95181 0.95634 0.97396 0.98256 0.98820 0.99354 1.00400 1.01105 1.01883 1.02455 1.04848 1.05792 1.07023 1.07841 1.09026 1.09924 1.15349 1.20760 1.22861 1.24156 1.24968 1.27237 1.28806 1.30465 1.31442 1.31948 1.33864 1.34165 1.34769 1.36517 1.37129 1.38420 1.38508 1.40507 1.41122 1.42048 1.43601 1.44102 1.44317 1.45958 1.46644 1.49990 1.51555 1.52140 1.56228 1.56553 1.58853 1.60234 1.60865 1.61787 1.67557 1.69204 1.71231 1.72890 1.74280 1.79221 1.80328 1.85714 1.95593 1.97629 1.98833 2.00316 2.01789 2.02582 2.05376 2.08870 2.09978 2.20004 2.22184 2.25183 2.26646 2.27887 2.29511 2.32961 2.36693 2.37845 2.40269 2.46005 2.47713 2.52461 2.54921 2.64647 2.65649 2.66858 2.67991 2.71232 2.76052 2.79879 2.83349 3.07156 3.07747 3.10162 3.10897 3.12296 3.13427 3.14700 3.17870 3.18488 3.20242 3.23187 3.26618 3.27942 3.28315 3.29485 3.30552 3.33540 3.43016 3.62316 3.65900 3.68523 3.70440 3.71356 3.75865 3.77803 3.79075 3.79653 3.80859 3.82550 3.83217 3.85433 3.86860 3.87434 3.88817 3.89353 3.91357 3.91696 3.95765 3.96850 4.07678 4.23951 4.25833 4.38060 4.64699 4.66218 4.94759 4.95597 4.96418 4.97790 5.00940 5.06984 5.31594 5.35279 5.35858 5.36976 5.40993 5.50991 5.60647 5.62110 5.63858 5.64052 5.64926 5.76110 6.29911 6.32081 6.35009 6.41356 6.41964 6.47522 6.48081 6.59650 6.70405 14.53841 49.84445 49.85758 49.87079 49.88976 49.92419 49.94418 66.81917 66.83224 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896231 -0.387364 -0.380340 -0.343115 -0.861577 0.531954 0.549285 0.280688 0.286090 0.363104 -0.664382 0.400936 -0.698042 0.407253 0.274685 0.283416 -0.618319 0.305703 -0.603411 0.310648 -0.603503 0.270059 -0.00000 -4.61019163e-01 -1.50200654e-03 -2.55470798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1718 -0.0038 -0.6493 1.3397 -47.0774 -57.0410 -63.8774 -4.3128 -3.2054 -1.5813 8.9212 -1.0424 -7.8788 -4.3128 -3.2054 -1.5813 -50.2978 -17.0229 -6.0147 7.7474 -44.5036 -14.8998 2.9236 6.4387 2.2551 -28.3696 -1571.7687 -629.7207 -265.0454 -1.3126 36.0984 -56.4992 3.1848 -18.4097 -12.1646 -304.8644 -404.4629 -141.5387 -7.8061 -46.3234 -4.0974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.549377 7.307E-9 1.708E-5 -1.8221823,7.1098276,-5.2876453,-2.9918143,-2.1508877,-1.5179498 C01 [X(B1F3H12O6)] 0.0797528 0.4546812 0.254383 -0.000005674 -0.000042101 0.000071931 -0.000015167 0.000035722 -0.000024136 0.000006574 0.000009145 -0.000000938 -0.000009842 0.000001485 -0.000013489 0.000047237 -0.000004376 -0.000038972 -0.000013451 0.000016801 0.000008370 -0.000005468 -0.000024147 0.000008236 0.000008759 -0.000002837 -0.000006864 0.000004724 -0.000000430 0.000007562 -0.000009670 0.000012848 0.000022656 -0.000010446 0.000017168 -0.000004112 0.000003020 -0.000007517 -0.000008648 0.000003193 0.000010238 -0.000023916 -0.000007002 -0.000005292 0.000024171 -0.000000463 -0.000000891 -0.000002242 0.000003463 -0.000003740 -0.000000017 -0.000001837 0.000002355 -0.000006121 0.000000622 -0.000020546 -0.000002535 -0.000008237 -0.000004459 0.000015754 0.000002774 0.000012923 -0.000005999 0.000016301 -0.000000685 -0.000021892 -0.000009412 -0.000001664 0.000001202 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6889,.1098,.0866;1.3217,-1.0094,.6334;1.5367,1.2196,.0485;.1829,-.1742,-1.1872;-.4639,.4579,1.0148;-1.1502,-.2938,1.1226;-.9309,1.3266,.7867;1.2547,4.4783,-.2138;1.5906,-4.1568,-.4249;-.6819,-3.1506,-.9001;-1.5441,2.725,.4014;-.8108,3.2714,.0323;-2.1825,-1.4128,1.1085;-2.0124,-1.944,.2802;-2.2542,2.7359,-.2479;-2.2037,-2.0304,1.8458;.852,-3.663,-.0577;1.2071,-2.8039,.2239;.72,3.7775,-.5984;1.2297,2.9557,-.4998;-1.4379,-2.5816,-1.1493;-1.0208,-1.8197,-1.5757; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF42 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6889,.1098,.0866;1.3217,-1.0094,.6334;1.5367,1.2196,.0485;.1829,-.1742,-1.1872;-.4639,.4579,1.0148;-1.1502,-.2938,1.1226;-.9309,1.3266,.7867;1.2547,4.4783,-.2138;1.5906,-4.1568,-.4249;-.6819,-3.1506,-.9001;-1.5441,2.725,.4014;-.8108,3.2714,.0323;-2.1825,-1.4128,1.1085;-2.0124,-1.944,.2802;-2.2542,2.7359,-.2479;-2.2037,-2.0304,1.8458;.852,-3.663,-.0577;1.2071,-2.8039,.2239;.72,3.7775,-.5984;1.2297,2.9557,-.4998;-1.4379,-2.5816,-1.1493;-1.0208,-1.8197,-1.5757; Optimization 6Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF42/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 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 17 19 21 2 3 4 5 18 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.3972 1.3971 1.3997 1.5204 1.8442 1.0236 1.0124 1.5225 1.5748 0.9617 0.9613 1.8235 0.9784 0.9862 0.9623 1.7313 0.9986 0.962 1.6674 0.9712 0.9721 0.9675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 9 9 10 2 8 8 12 10 10 14 1 1 1 1 1 1 2 5 5 5 10 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 21 12 15 15 14 16 16 10 18 18 17 12 20 20 14 22 22 111.8486 110.9372 106.7257 110.8398 107.1532 109.1447 131.6377 113.8661 114.1199 110.1589 158.5887 107.101 117.5474 106.85 106.4494 118.6597 107.3376 127.8877 106.5108 101.1258 161.393 123.984 106.4951 100.343 105.6824 103.7152 103.0164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 5 5 11 13 5 5 11 13 6 7 12 14 6 7 12 14 13 11 19 21 13 11 19 21 9 20 1 1 9 20 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.1388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4542 162.9129 166.7628 186.4277 180.7165 180.6151 181.1101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 21 21 17 17 7 7 15 15 6 6 16 16 9 10 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 17 17 2 2 2 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 17 17 21 21 19 19 19 19 21 21 21 21 18 18 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 9 18 14 22 8 20 8 20 10 22 10 22 2 2 -143.46 -19.1415 99.6502 -59.6696 172.6693 -179.6324 52.7065 60.2839 -67.3773 -32.8917 -31.4098 88.0193 -161.4086 -41.9794 -20.0063 100.7431 106.9893 -132.2614 -140.8097 -19.4758 -44.5626 63.4559 -109.6166 4.7661 127.44 -118.1773 81.8789 -24.872 -43.638 -150.3889 151.0015 15.6778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00035 0.00057 0.00090 0.00162 0.00331 0.00360 0.00442 0.00596 0.00632 0.00778 0.00823 0.00941 0.01297 0.01392 0.01500 0.01627 0.01848 0.02053 0.02086 0.02235 0.02373 0.02590 0.03037 0.03091 0.03121 0.03472 0.03681 0.03844 0.04348 0.05254 0.06556 0.06922 0.07525 0.07883 0.08306 0.08869 0.08956 0.09909 0.11192 0.12669 0.15423 0.19676 0.24144 0.27688 0.28703 0.36129 0.37745 0.39409 0.41266 0.45858 0.47167 0.49415 0.50128 0.51773 0.53937 0.54037 0.54180 0.54304 1.00752 Angle between quadratic step and forces= 74.04 degrees. 1 2 3 0.00122198 0.00000102 0.00000000 0.00000073 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.64041 2.64015 2.64512 2.87313 3.48505 1.93429 1.91307 2.87710 2.97594 1.81740 1.81665 3.44597 1.84895 1.86359 1.81846 3.27165 1.88710 1.81786 3.15086 1.83536 1.83700 1.82837 1.95213 1.93622 1.86272 1.93452 1.87018 1.90493 2.29751 1.98734 1.99177 1.92264 2.76789 1.86926 2.05159 1.86488 1.85789 2.07100 1.87339 2.23206 1.85896 1.76498 2.81684 2.16393 1.85869 1.75132 1.84451 1.81017 1.79798 3.10911 3.06225 2.84337 2.91056 3.25378 3.15410 3.15233 3.16097 -2.50385 -0.33408 1.73922 -1.04143 3.01365 -3.13518 0.91990 1.05215 -1.17596 -0.57407 -0.54821 1.53623 -2.81711 -0.73268 -0.34918 1.75830 1.86731 -2.30840 -2.45759 -0.33992 -0.77776 1.10751 -1.91317 0.08318 2.22425 -2.06258 1.42906 -0.43410 -0.76163 -2.62478 2.63547 0.27363 -0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00007 0.00014 -0.00016 0.00121 0.00002 -0.00006 -0.00004 0.00049 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 0.00000 -0.00000 -0.00006 0.00001 0.00034 -0.00006 -0.00003 -0.00001 0.00003 0.00003 0.00015 -0.00008 -0.00001 -0.00012 0.00116 0.00006 -0.00006 -0.00044 0.00084 -0.00045 -0.00026 -0.00003 0.00004 -0.00023 -0.00008 0.00093 0.00003 -0.00009 -0.00136 0.00135 0.00005 0.00054 -0.00037 0.00014 0.00006 -0.00000 0.00001 -0.00004 -0.00033 0.00021 -0.00028 0.00016 0.00008 0.00005 -0.00001 -0.00005 0.00061 0.00124 0.00050 0.00113 0.00067 0.00129 -0.00003 -0.00210 -0.00271 -0.00168 -0.00229 0.00001 -0.00022 -0.00046 -0.00069 -0.00119 -0.00058 -0.00016 -0.00016 0.00032 0.00141 0.00093 0.00203 0.00016 0.00011 0.00052 0.00048 0.00128 0.00020 -0.00020 0.00007 0.00014 -0.00016 0.00121 0.00002 -0.00006 -0.00004 0.00049 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 0.00000 -0.00000 -0.00006 0.00001 0.00034 -0.00006 -0.00003 -0.00001 0.00003 0.00003 0.00015 -0.00008 -0.00001 -0.00012 0.00116 0.00006 -0.00006 -0.00044 0.00084 -0.00045 -0.00026 -0.00003 0.00004 -0.00023 -0.00008 0.00093 0.00003 -0.00009 -0.00136 0.00135 0.00005 0.00054 -0.00037 0.00014 0.00006 -0.00000 0.00001 -0.00004 -0.00033 0.00021 -0.00028 0.00016 0.00008 0.00005 -0.00001 -0.00005 0.00061 0.00124 0.00050 0.00113 0.00067 0.00129 -0.00003 -0.00210 -0.00271 -0.00168 -0.00229 0.00001 -0.00022 -0.00046 -0.00069 -0.00119 -0.00058 -0.00016 -0.00016 0.00032 0.00141 0.00093 0.00203 0.00016 0.00011 0.00052 0.00048 0.00128 0.00020 2.64021 2.64022 2.64526 2.87298 3.48626 1.93430 1.91301 2.87706 2.97642 1.81739 1.81665 3.44591 1.84891 1.86356 1.81846 3.27165 1.88705 1.81787 3.15120 1.83530 1.83697 1.82837 1.95216 1.93625 1.86287 1.93444 1.87016 1.90482 2.29867 1.98740 1.99170 1.92219 2.76873 1.86882 2.05133 1.86486 1.85793 2.07077 1.87331 2.23299 1.85900 1.76488 2.81548 2.16528 1.85874 1.75186 1.84413 1.81031 1.79804 3.10910 3.06226 2.84333 2.91023 3.25399 3.15382 3.15249 3.16104 -2.50380 -0.33409 1.73918 -1.04082 3.01489 -3.13468 0.92103 1.05282 -1.17466 -0.57410 -0.55031 1.53351 -2.81879 -0.73497 -0.34916 1.75808 1.86686 -2.30908 -2.45878 -0.34049 -0.77792 1.10735 -1.91285 0.08460 2.22518 -2.06056 1.42922 -0.43399 -0.76110 -2.62431 2.63675 0.27383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.005076 0.001222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.915089e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0820094471 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0210402177 0.000000 1.397247 0.000000 1.397107 2.314559 0.000000 1.399736 2.304199 2.302735 0.000000 1.520397 2.342361 2.348714 2.380493 0.000000 2.149103 2.619484 3.265568 2.669621 1.023581 0.000000 2.143463 3.248809 2.577886 2.718353 1.012354 1.669369 0.000000 4.415198 5.553172 3.281358 4.872614 4.541704 5.508454 3.963719 0.000000 4.390740 3.331373 5.397469 4.292278 5.252460 4.982879 6.155762 8.644193 0.000000 3.671921 3.309202 4.992081 3.112718 4.090909 3.531587 4.790926 7.900734 2.530318 0.000000 3.453179 4.713033 3.447047 3.729830 2.585168 3.128686 1.574798 3.359461 7.607093 6.079474 0.000000 3.499668 4.820247 3.117857 3.787736 3.000311 3.743670 2.089465 2.404917 7.820089 6.490619 0.986167 0.000000 3.407012 3.559195 4.678256 3.521293 2.542035 1.522497 3.028965 6.947548 4.910888 3.050640 4.246065 4.998180 0.000000 3.398942 3.480609 4.760107 3.178784 2.950707 2.043593 3.481850 7.222481 4.286638 2.149268 4.693987 5.357775 0.998613 0.000000 3.958500 5.252733 4.093644 3.910274 3.160555 3.503757 2.192642 3.917890 7.894448 6.127636 0.962285 1.564822 4.365379 4.715755 0.000000 4.005248 3.865239 5.270969 4.282497 3.147796 2.155977 3.743114 7.652785 4.906480 3.333267 5.013458 5.773880 0.961969 1.579605 5.206061 0.000000 3.779085 2.781986 4.931514 3.727612 4.456798 4.093064 5.365425 8.152730 0.961328 1.823528 6.838009 7.131541 3.953679 3.357704 7.115478 3.952916 0.000000 2.962697 1.844209 4.040871 3.155300 3.749275 3.558833 4.685012 7.295563 1.548589 2.225319 6.178183 6.404597 3.769246 3.332886 6.549268 3.855122 0.971229 0.000000 3.731242 4.979417 2.761943 4.031318 3.876113 4.799548 3.263585 0.961728 7.983816 7.074971 2.689538 1.731282 6.186908 6.401086 3.170783 6.946472 7.461296 6.650523 0.000000 2.955541 4.124917 1.846275 3.371166 3.376605 4.342321 2.996204 1.549447 7.122009 6.411021 2.925664 2.132284 5.771813 5.926787 3.499943 6.492345 6.644156 5.804978 0.972096 0.000000 3.646115 3.642112 4.973120 2.902343 3.856212 3.237041 4.390834 7.613620 3.489626 0.978422 5.529551 6.003909 2.649214 1.667364 5.454749 3.140198 2.757653 2.988485 6.737819 6.180554 0.000000 3.067456 3.320244 4.291432 2.075439 3.494033 3.102597 3.935564 6.833596 3.688549 1.530466 4.983714 5.343166 2.952965 2.107823 4.902841 3.626261 3.034683 3.028326 5.942632 5.387676 0.967533 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2293,-.7313,-.2001;.8398,-1.3252,-.8759;-1.3942,-1.4966,-.2953;.0985,-.4878,1.1387;-.5047,.5928,-.8948;.2914,1.2362,-.8905;-1.3376,1.0662,-.5677;-4.6238,-1.0534,.0797;3.9693,-1.9909,.0519;3.1249,.2169,.9547;-2.6877,1.689,-.0487;-3.2802,.938,.1911;1.4786,2.1723,-.7104;2.0032,1.8182,.0621;-2.6449,2.2669,.7195;2.0904,2.2877,-1.4436;3.5245,-1.1665,-.1641;2.641,-1.4064,-.4885;-3.8851,-.6459,.5413;-3.1009,-1.1818,.3347;2.6109,.95,1.3493;1.8256,.5129,1.7075; 1.3089055 0.5292850 0.4463992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549377036828 -783.549377037 1 7.811818088102e+02 -3.203573585086e+03 9.667814300091e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.14D+01 9.79D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.37D+00 1.92D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.89D-02 1.94D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.08D-04 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.78D-07 3.49D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.67D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.27D-13 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.307 0.331 65.497 -0.878 -0.122 58.122 82.443 0.752 76.325 -1.131 0.888 72.690 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5649.300S Wed Oct 12 23:57:35 2022 -24.65904 -24.65824 -24.65239 -19.17998 -19.15519 -19.15283 -19.14925 -19.14187 -19.12774 -6.87929 -1.21574 -1.17481 -1.16862 -1.08082 -1.04988 -1.04022 -1.03480 -1.03163 -1.01319 -0.60642 -0.60546 -0.57566 -0.56314 -0.56120 -0.55921 -0.54464 -0.53008 -0.51580 -0.51152 -0.45690 -0.44251 -0.43263 -0.42694 -0.42083 -0.41784 -0.41074 -0.40774 -0.39592 -0.38659 -0.38122 -0.37474 -0.35298 -0.34958 -0.34682 -0.33491 -0.32332 -0.01499 -0.00128 0.01773 0.03113 0.04600 0.05745 0.08045 0.09605 0.09999 0.11292 0.11436 0.12965 0.13067 0.14084 0.14895 0.15006 0.15835 0.16003 0.17203 0.17615 0.17718 0.18115 0.18623 0.19983 0.20767 0.21748 0.21913 0.22547 0.24088 0.24504 0.25105 0.25688 0.26265 0.26971 0.27387 0.27769 0.28593 0.29095 0.29735 0.30105 0.30905 0.32235 0.33000 0.34387 0.34648 0.36019 0.37328 0.39332 0.39771 0.41100 0.42669 0.43132 0.46494 0.47539 0.48591 0.48783 0.49553 0.49978 0.51138 0.52567 0.53008 0.55294 0.56625 0.56841 0.58034 0.59737 0.61381 0.62885 0.63514 0.65602 0.66784 0.75505 0.91105 0.92028 0.93722 0.95181 0.95634 0.97396 0.98256 0.98820 0.99354 1.00400 1.01105 1.01883 1.02455 1.04848 1.05792 1.07023 1.07841 1.09026 1.09924 1.15349 1.20760 1.22861 1.24156 1.24968 1.27237 1.28806 1.30465 1.31442 1.31948 1.33864 1.34165 1.34769 1.36517 1.37129 1.38420 1.38508 1.40507 1.41122 1.42048 1.43601 1.44102 1.44317 1.45958 1.46644 1.49990 1.51555 1.52140 1.56228 1.56553 1.58853 1.60234 1.60865 1.61787 1.67557 1.69204 1.71231 1.72890 1.74280 1.79221 1.80328 1.85714 1.95593 1.97629 1.98833 2.00316 2.01789 2.02582 2.05376 2.08870 2.09978 2.20004 2.22184 2.25183 2.26646 2.27887 2.29511 2.32961 2.36693 2.37845 2.40269 2.46005 2.47713 2.52461 2.54921 2.64647 2.65649 2.66858 2.67991 2.71232 2.76052 2.79879 2.83349 3.07156 3.07747 3.10162 3.10897 3.12296 3.13427 3.14700 3.17870 3.18488 3.20242 3.23187 3.26618 3.27942 3.28315 3.29485 3.30552 3.33540 3.43016 3.62316 3.65900 3.68523 3.70440 3.71356 3.75865 3.77803 3.79075 3.79653 3.80859 3.82550 3.83217 3.85433 3.86860 3.87434 3.88817 3.89353 3.91357 3.91696 3.95765 3.96850 4.07678 4.23951 4.25833 4.38060 4.64699 4.66218 4.94759 4.95597 4.96418 4.97790 5.00940 5.06984 5.31594 5.35279 5.35858 5.36976 5.40993 5.50991 5.60647 5.62110 5.63858 5.64052 5.64926 5.76110 6.29911 6.32081 6.35009 6.41356 6.41964 6.47522 6.48081 6.59650 6.70405 14.53841 49.84445 49.85758 49.87079 49.88976 49.92419 49.94418 66.81917 66.83224 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896231 -0.387364 -0.380340 -0.343115 -0.861577 0.531954 0.549285 0.280688 0.286090 0.363104 -0.664382 0.400936 -0.698043 0.407253 0.274685 0.283416 -0.618319 0.305703 -0.603411 0.310648 -0.603503 0.270059 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.896231 -0.387364 -0.380340 -0.343115 0.219663 0.011239 -0.007373 -0.026525 -0.012075 0.029660 0.00000 -4.61019067e-01 -1.50183601e-03 -2.55470741e-01 7.53065486e+01 3.31062167e-01 6.54973675e+01 -8.77810055e-01 -1.21534765e-01 5.81221424e+01 -2.1188 -0.0011 0.0005 0.0010 3.9636 6.8255 21.6527 27.7446 35.6604 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 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Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6889,.1098,.0866;1.3217,-1.0094,.6334;1.5367,1.2196,.0485;.1829,-.1742,-1.1872;-.4639,.4579,1.0148;-1.1502,-.2938,1.1226;-.9309,1.3266,.7867;1.2547,4.4783,-.2138;1.5906,-4.1568,-.4249;-.6819,-3.1506,-.9001;-1.5441,2.725,.4014;-.8108,3.2714,.0323;-2.1825,-1.4128,1.1085;-2.0124,-1.944,.2802;-2.2542,2.7359,-.2479;-2.2037,-2.0304,1.8458;.852,-3.663,-.0577;1.2071,-2.8039,.2239;.72,3.7775,-.5984;1.2297,2.9557,-.4998;-1.4379,-2.5816,-1.1493;-1.0208,-1.8197,-1.5757; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0820094471 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0210402177 0.000000 1.397247 0.000000 1.397107 2.314559 0.000000 1.399736 2.304199 2.302735 0.000000 1.520397 2.342361 2.348714 2.380493 0.000000 2.149103 2.619484 3.265568 2.669621 1.023581 0.000000 2.143463 3.248809 2.577886 2.718353 1.012354 1.669369 0.000000 4.415198 5.553172 3.281358 4.872614 4.541704 5.508454 3.963719 0.000000 4.390740 3.331373 5.397469 4.292278 5.252460 4.982879 6.155762 8.644193 0.000000 3.671921 3.309202 4.992081 3.112718 4.090909 3.531587 4.790926 7.900734 2.530318 0.000000 3.453179 4.713033 3.447047 3.729830 2.585168 3.128686 1.574798 3.359461 7.607093 6.079474 0.000000 3.499668 4.820247 3.117857 3.787736 3.000311 3.743670 2.089465 2.404917 7.820089 6.490619 0.986167 0.000000 3.407012 3.559195 4.678256 3.521293 2.542035 1.522497 3.028965 6.947548 4.910888 3.050640 4.246065 4.998180 0.000000 3.398942 3.480609 4.760107 3.178784 2.950707 2.043593 3.481850 7.222481 4.286638 2.149268 4.693987 5.357775 0.998613 0.000000 3.958500 5.252733 4.093644 3.910274 3.160555 3.503757 2.192642 3.917890 7.894448 6.127636 0.962285 1.564822 4.365379 4.715755 0.000000 4.005248 3.865239 5.270969 4.282497 3.147796 2.155977 3.743114 7.652785 4.906480 3.333267 5.013458 5.773880 0.961969 1.579605 5.206061 0.000000 3.779085 2.781986 4.931514 3.727612 4.456798 4.093064 5.365425 8.152730 0.961328 1.823528 6.838009 7.131541 3.953679 3.357704 7.115478 3.952916 0.000000 2.962697 1.844209 4.040871 3.155300 3.749275 3.558833 4.685012 7.295563 1.548589 2.225319 6.178183 6.404597 3.769246 3.332886 6.549268 3.855122 0.971229 0.000000 3.731242 4.979417 2.761943 4.031318 3.876113 4.799548 3.263585 0.961728 7.983816 7.074971 2.689538 1.731282 6.186908 6.401086 3.170783 6.946472 7.461296 6.650523 0.000000 2.955541 4.124917 1.846275 3.371166 3.376605 4.342321 2.996204 1.549447 7.122009 6.411021 2.925664 2.132284 5.771813 5.926787 3.499943 6.492345 6.644156 5.804978 0.972096 0.000000 3.646115 3.642112 4.973120 2.902343 3.856212 3.237041 4.390834 7.613620 3.489626 0.978422 5.529551 6.003909 2.649214 1.667364 5.454749 3.140198 2.757653 2.988485 6.737819 6.180554 0.000000 3.067456 3.320244 4.291432 2.075439 3.494033 3.102597 3.935564 6.833596 3.688549 1.530466 4.983714 5.343166 2.952965 2.107823 4.902841 3.626261 3.034683 3.028326 5.942632 5.387676 0.967533 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2293,-.7313,-.2001;.8398,-1.3252,-.8759;-1.3942,-1.4966,-.2953;.0985,-.4878,1.1387;-.5047,.5928,-.8948;.2914,1.2362,-.8905;-1.3376,1.0662,-.5677;-4.6238,-1.0534,.0797;3.9693,-1.9909,.0519;3.1249,.2169,.9547;-2.6877,1.689,-.0487;-3.2802,.938,.1911;1.4786,2.1723,-.7104;2.0032,1.8182,.0621;-2.6449,2.2669,.7195;2.0904,2.2877,-1.4436;3.5245,-1.1665,-.1641;2.641,-1.4064,-.4885;-3.8851,-.6459,.5413;-3.1009,-1.1818,.3347;2.6109,.95,1.3493;1.8256,.5129,1.7075; 1.3089055 0.5292850 0.4463992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549377036820 -783.549377037 1 7.811818137314e+02 -3.203573587744e+03 9.667814277466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT73S Wed Oct 12 23:57:45 2022 -24.65904 -24.65824 -24.65239 -19.17998 -19.15519 -19.15283 -19.14925 -19.14187 -19.12774 -6.87929 -1.21574 -1.17481 -1.16862 -1.08082 -1.04988 -1.04022 -1.03480 -1.03163 -1.01319 -0.60642 -0.60546 -0.57566 -0.56314 -0.56120 -0.55921 -0.54464 -0.53008 -0.51580 -0.51152 -0.45690 -0.44251 -0.43263 -0.42694 -0.42083 -0.41784 -0.41074 -0.40774 -0.39592 -0.38659 -0.38122 -0.37474 -0.35298 -0.34958 -0.34682 -0.33491 -0.32332 -0.01499 -0.00128 0.01773 0.03113 0.04600 0.05745 0.08045 0.09605 0.09999 0.11292 0.11436 0.12965 0.13067 0.14084 0.14895 0.15006 0.15835 0.16003 0.17203 0.17615 0.17718 0.18115 0.18623 0.19983 0.20767 0.21748 0.21913 0.22547 0.24088 0.24504 0.25105 0.25688 0.26265 0.26971 0.27387 0.27769 0.28593 0.29095 0.29735 0.30105 0.30905 0.32235 0.33000 0.34387 0.34648 0.36019 0.37328 0.39332 0.39771 0.41100 0.42669 0.43132 0.46494 0.47539 0.48591 0.48783 0.49553 0.49978 0.51138 0.52567 0.53008 0.55294 0.56625 0.56841 0.58034 0.59737 0.61381 0.62885 0.63514 0.65602 0.66784 0.75505 0.91105 0.92028 0.93722 0.95181 0.95634 0.97396 0.98256 0.98820 0.99354 1.00400 1.01105 1.01883 1.02455 1.04848 1.05792 1.07023 1.07841 1.09026 1.09924 1.15349 1.20760 1.22861 1.24156 1.24968 1.27237 1.28806 1.30465 1.31442 1.31948 1.33864 1.34165 1.34769 1.36517 1.37129 1.38420 1.38508 1.40507 1.41122 1.42048 1.43601 1.44102 1.44317 1.45958 1.46644 1.49990 1.51555 1.52140 1.56228 1.56553 1.58853 1.60234 1.60865 1.61787 1.67557 1.69204 1.71231 1.72890 1.74280 1.79221 1.80328 1.85714 1.95593 1.97629 1.98833 2.00316 2.01789 2.02582 2.05376 2.08870 2.09978 2.20004 2.22184 2.25183 2.26646 2.27887 2.29511 2.32961 2.36693 2.37845 2.40269 2.46005 2.47713 2.52461 2.54921 2.64647 2.65649 2.66858 2.67991 2.71232 2.76052 2.79879 2.83349 3.07156 3.07747 3.10162 3.10897 3.12296 3.13427 3.14700 3.17870 3.18488 3.20242 3.23187 3.26618 3.27942 3.28315 3.29485 3.30552 3.33540 3.43016 3.62316 3.65900 3.68523 3.70440 3.71356 3.75865 3.77803 3.79075 3.79653 3.80859 3.82550 3.83217 3.85433 3.86861 3.87434 3.88817 3.89353 3.91357 3.91696 3.95765 3.96850 4.07678 4.23951 4.25833 4.38060 4.64699 4.66218 4.94759 4.95597 4.96418 4.97790 5.00940 5.06984 5.31594 5.35279 5.35858 5.36976 5.40993 5.50991 5.60647 5.62110 5.63858 5.64052 5.64926 5.76110 6.29911 6.32081 6.35009 6.41356 6.41964 6.47522 6.48081 6.59650 6.70405 14.53841 49.84445 49.85758 49.87079 49.88976 49.92419 49.94418 66.81917 66.83224 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896231 -0.387364 -0.380340 -0.343115 -0.861577 0.531954 0.549285 0.280688 0.286090 0.363104 -0.664383 0.400936 -0.698042 0.407253 0.274685 0.283416 -0.618319 0.305703 -0.603411 0.310648 -0.603503 0.270060 -0.00000 -1.1718 -0.0038 -0.6493 1.3397 -47.0774 -57.0410 -63.8774 -4.3128 -3.2054 -1.5813 8.9212 -1.0424 -7.8788 -4.3128 -3.2054 -1.5813 -50.2978 -17.0229 -6.0147 7.7474 -44.5037 -14.8998 2.9236 6.4387 2.2551 -28.3696 -1571.7687 -629.7206 -265.0454 -1.3127 36.0984 -56.4992 3.1848 -18.4096 -12.1646 -304.8644 -404.4629 -141.5387 -7.8061 -46.3234 -4.0974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.549377 RMSD=2.210e-09 Dipole=0.0797526,0.4546815,0.2543827 Quadrupole=-1.8221817,7.1098269,-5.2876452,-2.9918161,-2.1508882,-1.517949 PG=C01 [X(B1F3H12O6)] 0 0.6888726117 0.1098396289 0.0865623491 0 1.3216850833 -1.0094318547 0.6334441624 0 1.5367000203 1.2196341951 0.0484533082 0 0.1828608428 -0.1742148218 -1.1872220057 0 -0.463881093 0.4578677636 1.014809313 0 -1.1502128792 -0.2938218796 1.1226444389 0 -0.9308902204 1.3266260573 0.7867273443 0 1.2547016493 4.4783145232 -0.2138307233 0 1.5905816088 -4.1567724936 -0.4248501095 0 -0.6819032826 -3.1505860886 -0.9001489924 0 -1.5441152862 2.7250050648 0.4013970342 0 -0.81084241 3.2714180134 0.0322508153 0 -2.1825236384 -1.4128092394 1.1085003318 0 -2.0124464012 -1.9439862106 0.2801573175 0 -2.2542258973 2.7358662852 -0.2479239268 0 -2.2036576279 -2.0303670491 1.8457649537 0 0.8520204441 -3.6629663683 -0.0576524289 0 1.2070938723 -2.8039465136 0.223939753 0 0.7199862688 3.7775359493 -0.5984206837 0 1.2297126535 2.9556929134 -0.4998094527 0 -1.437854032 -2.5815867684 -1.1493219254 0 -1.0207954487 -1.8197427287 -1.5756742791 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6889,.1098,.0866;1.3217,-1.0094,.6334;1.5367,1.2196,.0485;.1829,-.1742,-1.1872;-.4639,.4579,1.0148;-1.1502,-.2938,1.1226;-.9309,1.3266,.7867;1.2547,4.4783,-.2138;1.5906,-4.1568,-.4249;-.6819,-3.1506,-.9001;-1.5441,2.725,.4014;-.8108,3.2714,.0323;-2.1825,-1.4128,1.1085;-2.0124,-1.944,.2802;-2.2542,2.7359,-.2479;-2.2037,-2.0304,1.8458;.852,-3.663,-.0577;1.2071,-2.8039,.2239;.72,3.7775,-.5984;1.2297,2.9557,-.4998;-1.4379,-2.5816,-1.1493;-1.0208,-1.8197,-1.5757; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0820094471 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0210402177 0.000000 1.397247 0.000000 1.397107 2.314559 0.000000 1.399736 2.304199 2.302735 0.000000 1.520397 2.342361 2.348714 2.380493 0.000000 2.149103 2.619484 3.265568 2.669621 1.023581 0.000000 2.143463 3.248809 2.577886 2.718353 1.012354 1.669369 0.000000 4.415198 5.553172 3.281358 4.872614 4.541704 5.508454 3.963719 0.000000 4.390740 3.331373 5.397469 4.292278 5.252460 4.982879 6.155762 8.644193 0.000000 3.671921 3.309202 4.992081 3.112718 4.090909 3.531587 4.790926 7.900734 2.530318 0.000000 3.453179 4.713033 3.447047 3.729830 2.585168 3.128686 1.574798 3.359461 7.607093 6.079474 0.000000 3.499668 4.820247 3.117857 3.787736 3.000311 3.743670 2.089465 2.404917 7.820089 6.490619 0.986167 0.000000 3.407012 3.559195 4.678256 3.521293 2.542035 1.522497 3.028965 6.947548 4.910888 3.050640 4.246065 4.998180 0.000000 3.398942 3.480609 4.760107 3.178784 2.950707 2.043593 3.481850 7.222481 4.286638 2.149268 4.693987 5.357775 0.998613 0.000000 3.958500 5.252733 4.093644 3.910274 3.160555 3.503757 2.192642 3.917890 7.894448 6.127636 0.962285 1.564822 4.365379 4.715755 0.000000 4.005248 3.865239 5.270969 4.282497 3.147796 2.155977 3.743114 7.652785 4.906480 3.333267 5.013458 5.773880 0.961969 1.579605 5.206061 0.000000 3.779085 2.781986 4.931514 3.727612 4.456798 4.093064 5.365425 8.152730 0.961328 1.823528 6.838009 7.131541 3.953679 3.357704 7.115478 3.952916 0.000000 2.962697 1.844209 4.040871 3.155300 3.749275 3.558833 4.685012 7.295563 1.548589 2.225319 6.178183 6.404597 3.769246 3.332886 6.549268 3.855122 0.971229 0.000000 3.731242 4.979417 2.761943 4.031318 3.876113 4.799548 3.263585 0.961728 7.983816 7.074971 2.689538 1.731282 6.186908 6.401086 3.170783 6.946472 7.461296 6.650523 0.000000 2.955541 4.124917 1.846275 3.371166 3.376605 4.342321 2.996204 1.549447 7.122009 6.411021 2.925664 2.132284 5.771813 5.926787 3.499943 6.492345 6.644156 5.804978 0.972096 0.000000 3.646115 3.642112 4.973120 2.902343 3.856212 3.237041 4.390834 7.613620 3.489626 0.978422 5.529551 6.003909 2.649214 1.667364 5.454749 3.140198 2.757653 2.988485 6.737819 6.180554 0.000000 3.067456 3.320244 4.291432 2.075439 3.494033 3.102597 3.935564 6.833596 3.688549 1.530466 4.983714 5.343166 2.952965 2.107823 4.902841 3.626261 3.034683 3.028326 5.942632 5.387676 0.967533 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2293,-.7313,-.2001;.8398,-1.3252,-.8759;-1.3942,-1.4966,-.2953;.0985,-.4878,1.1387;-.5047,.5928,-.8948;.2914,1.2362,-.8905;-1.3376,1.0662,-.5677;-4.6238,-1.0534,.0797;3.9693,-1.9909,.0519;3.1249,.2169,.9547;-2.6877,1.689,-.0487;-3.2802,.938,.1911;1.4786,2.1723,-.7104;2.0032,1.8182,.0621;-2.6449,2.2669,.7195;2.0904,2.2877,-1.4436;3.5245,-1.1665,-.1641;2.641,-1.4064,-.4885;-3.8851,-.6459,.5413;-3.1009,-1.1818,.3347;2.6109,.95,1.3493;1.8256,.5129,1.7075; 1.3089055 0.5292850 0.4463992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549377036820 -783.549377037 1 7.811818137314e+02 -3.203573587744e+03 9.667814277466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.6086 162.95 0.0411 0.000 46 47 0.64244 46 48 0.27242 -783.269765541 2 Singlet-A 7.8268 158.41 0.0426 0.000 45 47 0.50523 45 48 0.44267 45 49 -0.16885 3 Singlet-A 8.0339 154.33 0.0644 0.000 43 47 -0.10532 44 47 0.57885 44 48 -0.33710 44 49 -0.11264 4 Singlet-A 8.1169 152.75 0.0506 0.000 42 47 0.28844 42 48 -0.18189 43 47 0.52617 44 47 0.14010 46 48 0.19309 5 Singlet-A 8.1442 152.24 0.0051 0.000 42 47 -0.12349 43 47 -0.14178 46 47 -0.26504 46 48 0.60655 6 Singlet-A 8.2395 150.48 0.0525 0.000 42 47 0.53209 43 47 -0.28359 43 48 -0.25126 43 50 0.10227 46 49 0.10352 7 Singlet-A 8.3720 148.09 0.0042 0.000 45 47 0.48618 45 48 -0.43839 45 49 0.21247 8 Singlet-A 8.5973 144.21 0.0100 0.000 42 47 -0.13452 43 47 0.12371 46 49 0.62349 46 50 -0.21590 9 Singlet-A 8.7346 141.95 0.0025 0.000 43 47 -0.15825 44 47 0.35722 44 48 0.50583 44 49 0.21157 44 50 0.11670 10 Singlet-A 8.7857 141.12 0.0041 0.000 41 47 -0.28148 42 47 0.26113 43 48 0.51763 44 48 0.13517 46 49 0.16245 11 Singlet-A 8.8476 140.13 0.0057 0.000 45 48 0.30667 45 49 0.57784 45 50 -0.18875 45 51 0.13095 12 Singlet-A 8.8864 139.52 0.0068 0.000 41 47 -0.28060 42 48 0.57062 43 47 0.20252 46 50 -0.10367 13 Singlet-A 8.9542 138.46 0.0016 0.000 41 47 -0.12518 43 48 -0.17091 46 49 0.18728 46 50 0.59687 46 51 0.16708 46 53 -0.10631 14 Singlet-A 8.9878 137.95 0.0132 0.000 41 47 0.53855 42 48 0.29751 42 49 0.11040 43 48 0.24332 46 50 0.14177 15 Singlet-A 9.1596 135.36 0.0029 0.000 40 47 0.51782 44 48 0.18444 44 49 -0.36400 44 50 -0.16237 16 Singlet-A 9.1637 135.30 0.0011 0.000 40 47 0.45575 44 48 -0.18765 44 49 0.40666 44 50 0.18893 17 Singlet-A 9.2388 134.20 0.0017 0.000 42 49 0.14648 42 50 0.22886 43 47 -0.11601 43 48 -0.13724 43 49 0.57427 18 Singlet-A 9.2751 133.67 0.0073 0.000 42 49 0.34620 43 50 0.24036 46 51 0.46999 19 Singlet-A 9.2961 133.37 0.0264 0.000 39 47 0.49331 39 48 0.18218 41 48 -0.12919 42 49 -0.16909 43 49 0.16139 46 50 -0.14164 46 51 0.28405 20 Singlet-A 9.3181 133.06 0.0135 0.000 39 47 0.33075 39 48 0.13757 42 49 0.35115 43 50 0.21163 46 51 -0.33125 PT4950.800S Thu Oct 13 00:08:05 2022 -24.65904 -24.65824 -24.65239 -19.17998 -19.15519 -19.15283 -19.14925 -19.14187 -19.12774 -6.87929 -1.21574 -1.17481 -1.16862 -1.08082 -1.04988 -1.04022 -1.03480 -1.03163 -1.01319 -0.60642 -0.60546 -0.57566 -0.56314 -0.56120 -0.55921 -0.54464 -0.53008 -0.51580 -0.51152 -0.45690 -0.44251 -0.43263 -0.42694 -0.42083 -0.41784 -0.41074 -0.40774 -0.39592 -0.38659 -0.38122 -0.37474 -0.35298 -0.34958 -0.34682 -0.33491 -0.32332 -0.01499 -0.00128 0.01773 0.03113 0.04600 0.05745 0.08045 0.09605 0.09999 0.11292 0.11436 0.12965 0.13067 0.14084 0.14895 0.15006 0.15835 0.16003 0.17203 0.17615 0.17718 0.18115 0.18623 0.19983 0.20767 0.21748 0.21913 0.22547 0.24088 0.24504 0.25105 0.25688 0.26265 0.26971 0.27387 0.27769 0.28593 0.29095 0.29735 0.30105 0.30905 0.32235 0.33000 0.34387 0.34648 0.36019 0.37328 0.39332 0.39771 0.41100 0.42669 0.43132 0.46494 0.47539 0.48591 0.48783 0.49553 0.49978 0.51138 0.52567 0.53008 0.55294 0.56625 0.56841 0.58034 0.59737 0.61381 0.62885 0.63514 0.65602 0.66784 0.75505 0.91105 0.92028 0.93722 0.95181 0.95634 0.97396 0.98256 0.98820 0.99354 1.00400 1.01105 1.01883 1.02455 1.04848 1.05792 1.07023 1.07841 1.09026 1.09924 1.15349 1.20760 1.22861 1.24156 1.24968 1.27237 1.28806 1.30465 1.31442 1.31948 1.33864 1.34165 1.34769 1.36517 1.37129 1.38420 1.38508 1.40507 1.41122 1.42048 1.43601 1.44102 1.44317 1.45958 1.46644 1.49990 1.51555 1.52140 1.56228 1.56553 1.58853 1.60234 1.60865 1.61787 1.67557 1.69204 1.71231 1.72890 1.74280 1.79221 1.80328 1.85714 1.95593 1.97629 1.98833 2.00316 2.01789 2.02582 2.05376 2.08870 2.09978 2.20004 2.22184 2.25183 2.26646 2.27887 2.29511 2.32961 2.36693 2.37845 2.40269 2.46005 2.47713 2.52461 2.54921 2.64647 2.65649 2.66858 2.67991 2.71232 2.76052 2.79879 2.83349 3.07156 3.07747 3.10162 3.10897 3.12296 3.13427 3.14700 3.17870 3.18488 3.20242 3.23187 3.26618 3.27942 3.28315 3.29485 3.30552 3.33540 3.43016 3.62316 3.65900 3.68523 3.70440 3.71356 3.75865 3.77803 3.79075 3.79653 3.80859 3.82550 3.83217 3.85433 3.86861 3.87434 3.88817 3.89353 3.91357 3.91696 3.95765 3.96850 4.07678 4.23951 4.25833 4.38060 4.64699 4.66218 4.94759 4.95597 4.96418 4.97790 5.00940 5.06984 5.31594 5.35279 5.35858 5.36976 5.40993 5.50991 5.60647 5.62110 5.63858 5.64052 5.64926 5.76110 6.29911 6.32081 6.35009 6.41356 6.41964 6.47522 6.48081 6.59650 6.70405 14.53841 49.84445 49.85758 49.87079 49.88976 49.92419 49.94418 66.81917 66.83224 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896231 -0.387364 -0.380340 -0.343115 -0.861577 0.531954 0.549285 0.280688 0.286090 0.363104 -0.664383 0.400936 -0.698042 0.407253 0.274685 0.283416 -0.618319 0.305703 -0.603411 0.310648 -0.603503 0.270060 -0.00000 -1.1718 -0.0038 -0.6493 1.3397 -47.0774 -57.0410 -63.8774 -4.3128 -3.2054 -1.5813 8.9212 -1.0424 -7.8788 -4.3128 -3.2054 -1.5813 -50.2978 -17.0229 -6.0147 7.7474 -44.5037 -14.8998 2.9236 6.4387 2.2551 -28.3696 -1571.7687 -629.7206 -265.0454 -1.3127 36.0984 -56.4992 3.1848 -18.4096 -12.1646 -304.8644 -404.4629 -141.5387 -7.8061 -46.3234 -4.0974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 13-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.549377 RMSD=2.210e-09 PG=C01 [X(B1F3H12O6)] 0 0.6888726117 0.1098396289 0.0865623491 0 1.3216850833 -1.0094318547 0.6334441624 0 1.5367000203 1.2196341951 0.0484533082 0 0.1828608428 -0.1742148218 -1.1872220057 0 -0.463881093 0.4578677636 1.014809313 0 -1.1502128792 -0.2938218796 1.1226444389 0 -0.9308902204 1.3266260573 0.7867273443 0 1.2547016493 4.4783145232 -0.2138307233 0 1.5905816088 -4.1567724936 -0.4248501095 0 -0.6819032826 -3.1505860886 -0.9001489924 0 -1.5441152862 2.7250050648 0.4013970342 0 -0.81084241 3.2714180134 0.0322508153 0 -2.1825236384 -1.4128092394 1.1085003318 0 -2.0124464012 -1.9439862106 0.2801573175 0 -2.2542258973 2.7358662852 -0.2479239268 0 -2.2036576279 -2.0303670491 1.8457649537 0 0.8520204441 -3.6629663683 -0.0576524289 0 1.2070938723 -2.8039465136 0.223939753 0 0.7199862688 3.7775359493 -0.5984206837 0 1.2297126535 2.9556929134 -0.4998094527 0 -1.437854032 -2.5815867684 -1.1493219254 0 -1.0207954487 -1.8197427287 -1.5756742791 Gaussian 16 13-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6889,.1098,.0866;1.3217,-1.0094,.6334;1.5367,1.2196,.0485;.1829,-.1742,-1.1872;-.4639,.4579,1.0148;-1.1502,-.2938,1.1226;-.9309,1.3266,.7867;1.2547,4.4783,-.2138;1.5906,-4.1568,-.4249;-.6819,-3.1506,-.9001;-1.5441,2.725,.4014;-.8108,3.2714,.0323;-2.1825,-1.4128,1.1085;-2.0124,-1.944,.2802;-2.2542,2.7359,-.2479;-2.2037,-2.0304,1.8458;.852,-3.663,-.0577;1.2071,-2.8039,.2239;.72,3.7775,-.5984;1.2297,2.9557,-.4998;-1.4379,-2.5816,-1.1493;-1.0208,-1.8197,-1.5757; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 672.0820094471 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0210402177 0.000000 1.397247 0.000000 1.397107 2.314559 0.000000 1.399736 2.304199 2.302735 0.000000 1.520397 2.342361 2.348714 2.380493 0.000000 2.149103 2.619484 3.265568 2.669621 1.023581 0.000000 2.143463 3.248809 2.577886 2.718353 1.012354 1.669369 0.000000 4.415198 5.553172 3.281358 4.872614 4.541704 5.508454 3.963719 0.000000 4.390740 3.331373 5.397469 4.292278 5.252460 4.982879 6.155762 8.644193 0.000000 3.671921 3.309202 4.992081 3.112718 4.090909 3.531587 4.790926 7.900734 2.530318 0.000000 3.453179 4.713033 3.447047 3.729830 2.585168 3.128686 1.574798 3.359461 7.607093 6.079474 0.000000 3.499668 4.820247 3.117857 3.787736 3.000311 3.743670 2.089465 2.404917 7.820089 6.490619 0.986167 0.000000 3.407012 3.559195 4.678256 3.521293 2.542035 1.522497 3.028965 6.947548 4.910888 3.050640 4.246065 4.998180 0.000000 3.398942 3.480609 4.760107 3.178784 2.950707 2.043593 3.481850 7.222481 4.286638 2.149268 4.693987 5.357775 0.998613 0.000000 3.958500 5.252733 4.093644 3.910274 3.160555 3.503757 2.192642 3.917890 7.894448 6.127636 0.962285 1.564822 4.365379 4.715755 0.000000 4.005248 3.865239 5.270969 4.282497 3.147796 2.155977 3.743114 7.652785 4.906480 3.333267 5.013458 5.773880 0.961969 1.579605 5.206061 0.000000 3.779085 2.781986 4.931514 3.727612 4.456798 4.093064 5.365425 8.152730 0.961328 1.823528 6.838009 7.131541 3.953679 3.357704 7.115478 3.952916 0.000000 2.962697 1.844209 4.040871 3.155300 3.749275 3.558833 4.685012 7.295563 1.548589 2.225319 6.178183 6.404597 3.769246 3.332886 6.549268 3.855122 0.971229 0.000000 3.731242 4.979417 2.761943 4.031318 3.876113 4.799548 3.263585 0.961728 7.983816 7.074971 2.689538 1.731282 6.186908 6.401086 3.170783 6.946472 7.461296 6.650523 0.000000 2.955541 4.124917 1.846275 3.371166 3.376605 4.342321 2.996204 1.549447 7.122009 6.411021 2.925664 2.132284 5.771813 5.926787 3.499943 6.492345 6.644156 5.804978 0.972096 0.000000 3.646115 3.642112 4.973120 2.902343 3.856212 3.237041 4.390834 7.613620 3.489626 0.978422 5.529551 6.003909 2.649214 1.667364 5.454749 3.140198 2.757653 2.988485 6.737819 6.180554 0.000000 3.067456 3.320244 4.291432 2.075439 3.494033 3.102597 3.935564 6.833596 3.688549 1.530466 4.983714 5.343166 2.952965 2.107823 4.902841 3.626261 3.034683 3.028326 5.942632 5.387676 0.967533 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2293,-.7313,-.2001;.8398,-1.3252,-.8759;-1.3942,-1.4966,-.2953;.0985,-.4878,1.1387;-.5047,.5928,-.8948;.2914,1.2362,-.8905;-1.3376,1.0662,-.5677;-4.6238,-1.0534,.0797;3.9693,-1.9909,.0519;3.1249,.2169,.9547;-2.6877,1.689,-.0487;-3.2802,.938,.1911;1.4786,2.1723,-.7104;2.0032,1.8182,.0621;-2.6449,2.2669,.7195;2.0904,2.2877,-1.4436;3.5245,-1.1665,-.1641;2.641,-1.4064,-.4885;-3.8851,-.6459,.5413;-3.1009,-1.1818,.3347;2.6109,.95,1.3493;1.8256,.5129,1.7075; 1.3089055 0.5292850 0.4463992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.71D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554207595158 -783.591870138767 -0.037662543609 -783.592075236093 -0.000205097325 -783.592342116357 -0.000266880264 -783.592358911273 -0.000016794916 -783.592360014132 -0.000001102859 -783.592360080056 -0.000000065924 -783.592360091520 -0.000000011463 -783.592360091573 -0.000000000053 -783.592360091640 -0.000000000066 -783.592360092 10 7.810552646235e+02 -3.203774235772e+03 9.670656418274e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2332.100S Thu Oct 13 00:12:57 2022 -24.65620 -24.65498 -24.64850 -19.17669 -19.15432 -19.15156 -19.14805 -19.13989 -19.12675 -6.86725 -1.21041 -1.17032 -1.16370 -1.07719 -1.04748 -1.03766 -1.03222 -1.02846 -1.01057 -0.60243 -0.60100 -0.57300 -0.56050 -0.55838 -0.55593 -0.54081 -0.52701 -0.51132 -0.50741 -0.45537 -0.44118 -0.42988 -0.42477 -0.41945 -0.41655 -0.40923 -0.40602 -0.39447 -0.38579 -0.37916 -0.37324 -0.35237 -0.34891 -0.34632 -0.33361 -0.32297 -0.01491 -0.00082 0.01731 0.03049 0.04503 0.05693 0.07908 0.09535 0.09899 0.11003 0.11198 0.12736 0.12891 0.13943 0.14750 0.14911 0.15550 0.15913 0.16978 0.17313 0.17485 0.17756 0.18335 0.19536 0.20491 0.21357 0.21508 0.21834 0.23332 0.24031 0.24297 0.24901 0.25433 0.25868 0.26557 0.27539 0.27627 0.28339 0.28750 0.29145 0.30319 0.30845 0.31478 0.32749 0.33123 0.34865 0.36771 0.37565 0.38409 0.39004 0.41075 0.41697 0.42059 0.43616 0.43853 0.45208 0.46407 0.47527 0.48155 0.48417 0.49575 0.50395 0.51459 0.52236 0.53706 0.54142 0.54675 0.55737 0.57311 0.59148 0.60449 0.62068 0.62098 0.62326 0.64577 0.65680 0.67019 0.67856 0.68591 0.69895 0.71136 0.72108 0.74046 0.75696 0.76731 0.77682 0.79347 0.79546 0.80526 0.82107 0.82720 0.84108 0.84521 0.85584 0.86274 0.88587 0.88885 0.90599 0.92455 0.92962 0.93636 0.94965 0.95435 0.95921 0.97699 0.99884 0.99952 1.00359 1.01671 1.02252 1.03878 1.04022 1.05101 1.06534 1.06949 1.07952 1.09514 1.10228 1.10397 1.11108 1.12372 1.13010 1.15154 1.15638 1.16561 1.17897 1.18421 1.19847 1.20799 1.21283 1.21840 1.22603 1.24454 1.25036 1.26916 1.27343 1.28164 1.29804 1.31069 1.31419 1.32278 1.34071 1.35531 1.36476 1.36719 1.37489 1.38873 1.39583 1.41241 1.42054 1.42779 1.45067 1.45865 1.47358 1.47909 1.50236 1.50810 1.51669 1.52183 1.54075 1.55178 1.56918 1.57760 1.59355 1.59951 1.61545 1.62643 1.63377 1.65521 1.66846 1.68769 1.70201 1.71072 1.73239 1.73802 1.77167 1.78930 1.79905 1.81729 1.82981 1.84222 1.87983 1.92141 1.96699 1.98413 2.00518 2.03286 2.06684 2.10911 2.12732 2.16037 2.17463 2.23002 2.23631 2.26620 2.30102 2.33358 2.35497 2.38468 2.51074 2.59017 2.61244 2.63876 2.67058 2.70637 2.72510 2.73588 2.74473 2.75798 2.76845 2.77242 2.80319 2.82835 2.84743 2.88697 2.91125 2.97301 3.02868 3.09268 3.12052 3.13168 3.15168 3.15386 3.17858 3.22022 3.23608 3.25706 3.28876 3.30675 3.31895 3.33189 3.35097 3.36916 3.37556 3.37845 3.40454 3.41227 3.42029 3.42930 3.44846 3.45798 3.46791 3.47033 3.49091 3.49742 3.51091 3.56231 3.61183 3.63412 3.66361 3.71908 3.73129 3.74499 3.78424 3.82534 3.86628 3.97077 3.98602 3.99183 4.01527 4.04366 4.08558 4.09685 4.12193 4.14760 4.16645 4.18317 4.23297 4.24784 4.26969 4.29283 4.31635 4.32644 4.35002 4.39405 4.60532 4.61097 4.61781 4.63060 4.63507 4.65905 4.67526 4.69349 4.70920 4.71960 4.72621 4.74087 4.76340 4.76729 4.79213 4.80537 4.81397 4.82260 4.84664 4.85739 4.89292 4.90371 4.95893 4.96997 4.98871 5.02547 5.02919 5.04521 5.05781 5.07371 5.08194 5.09062 5.09802 5.13473 5.13722 5.14895 5.15540 5.16322 5.17108 5.21536 5.21941 5.22449 5.24259 5.26623 5.27654 5.28605 5.29998 5.31172 5.33436 5.37578 5.39385 5.39662 5.40945 5.43377 5.44611 5.45324 5.46113 5.46862 5.50608 5.51859 5.53304 5.55542 5.56919 5.58082 5.59315 5.60220 5.62766 5.65570 5.67512 5.70680 5.72619 5.74327 5.74885 5.77843 5.77944 5.80894 5.82321 5.87666 5.91211 6.08755 6.43205 6.45873 6.47948 6.52840 6.55140 6.57947 6.64094 6.64267 6.64480 6.65418 6.68241 6.71766 6.72133 6.75141 6.77559 6.79445 6.86755 6.90181 6.91089 6.91574 6.93779 6.95028 6.97964 6.99198 7.00506 7.00921 7.03002 7.04753 7.05645 7.07771 7.10713 7.15642 7.17890 7.23364 7.34185 7.35613 7.43508 7.44257 7.47364 7.64468 8.03332 8.04566 14.33952 14.34185 14.36769 14.37952 14.38019 14.38733 14.39500 14.41236 14.41508 14.42628 14.42774 14.43642 14.44183 14.44779 14.45072 14.46348 14.47490 14.57482 14.64780 14.65403 14.65695 14.65937 14.68373 14.78967 14.94412 15.01503 15.02812 15.05622 15.07289 15.08693 16.00251 19.32876 19.34478 19.36033 19.36495 19.37849 19.39370 19.40640 19.44378 19.44589 19.49064 19.51285 19.57340 19.59380 19.61464 19.66532 49.97617 49.99171 49.99915 50.01127 50.04498 50.08861 66.99033 67.07016 67.07421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.205675 -0.445627 -0.447476 -0.384523 -1.115325 0.619248 0.604760 0.237905 0.241269 0.367875 -0.667554 0.434857 -0.708988 0.457410 0.229601 0.233069 -0.627908 0.367658 -0.623756 0.374037 -0.633157 0.280952 -0.00000 -1.1593 0.2244 -0.6425 1.3443 -46.5283 -56.5932 -63.2696 -4.0550 -3.1167 -1.5096 8.9354 -1.1295 -7.8059 -4.0550 -3.1167 -1.5096 -47.8388 -15.1527 -5.7263 7.4723 -41.7959 -13.6536 2.5636 6.6079 2.1224 -26.9481 -1555.0902 -625.3872 -263.4143 -0.8769 33.4302 -54.7170 2.9877 -18.1386 -11.4426 -307.7145 -399.8875 -140.5151 -7.4710 -43.3189 -2.9576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 13-Oct-2022 0 Single Point 6Agua-BF3 CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5923601 RMSD=2.627e-09 Dipole=-0.0091325,0.4557602,0.2682015 Quadrupole=-1.8360277,7.0923129,-5.2562852,-2.7902263,-2.0763096,-1.4935166 PG=C01 [X(B1F3H12O6)] 0 0.6888726117 0.1098396289 0.0865623491 0 1.3216850833 -1.0094318547 0.6334441624 0 1.5367000203 1.2196341951 0.0484533082 0 0.1828608428 -0.1742148218 -1.1872220057 0 -0.463881093 0.4578677636 1.014809313 0 -1.1502128792 -0.2938218796 1.1226444389 0 -0.9308902204 1.3266260573 0.7867273443 0 1.2547016493 4.4783145232 -0.2138307233 0 1.5905816088 -4.1567724936 -0.4248501095 0 -0.6819032826 -3.1505860886 -0.9001489924 0 -1.5441152862 2.7250050648 0.4013970342 0 -0.81084241 3.2714180134 0.0322508153 0 -2.1825236384 -1.4128092394 1.1085003318 0 -2.0124464012 -1.9439862106 0.2801573175 0 -2.2542258973 2.7358662852 -0.2479239268 0 -2.2036576279 -2.0303670491 1.8457649537 0 0.8520204441 -3.6629663683 -0.0576524289 0 1.2070938723 -2.8039465136 0.223939753 0 0.7199862688 3.7775359493 -0.5984206837 0 1.2297126535 2.9556929134 -0.4998094527 0 -1.437854032 -2.5815867684 -1.1493219254 0 -1.0207954487 -1.8197427287 -1.5756742791