Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-BF3 CONF48 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9826,.5334,.1379;2.5344,.4546,-1.1305;1.8617,-.739,.6971;2.7362,1.3497,.9655;.614,1.1636,-.0052;.0881,.804,-.8032;-.0022,1.063,.8298;-.6771,-.824,-1.6261;-3.0968,-1.5596,1.5159;-3.5835,1.1921,-.7148;-.9197,.8584,1.957;-1.5027,.1085,1.682;-.6049,-2.2951,-.777;.244,-2.21,-.3297;-.4031,.5212,2.6979;-1.2603,-2.0504,-.0944;-2.4316,-1.1298,.9683;-2.9246,-.6402,.2669;-.7404,.1254,-1.9105;-.3156,.1808,-2.7742;-3.4667,.3077,-1.0766;-2.6114,.3479,-1.5372; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212312/Gau-27840.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212312/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF48 water 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 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 17 18 21 20 22 1.3855 1.3951 1.3854 1.5135 1.0212 1.0426 1.5405 1.4677 1.7001 0.9931 0.9629 0.9626 0.9888 0.9641 1.7046 0.9633 0.9775 1.8299 0.9873 1.7313 0.9641 0.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 13 9 9 9 12 12 16 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 16 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 12 16 18 16 18 18 8 20 20 18 22 22 110.4619 111.3346 107.2946 110.1868 109.8332 107.6395 113.1399 114.7403 106.7079 105.1111 107.6964 105.3296 101.121 95.9533 104.1514 163.8779 117.5584 123.224 106.2838 105.0589 102.0848 99.0022 100.427 112.4319 106.4633 104.4415 104.2858 96.5992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 13 11 17 5 5 13 11 17 6 7 8 12 18 6 7 8 12 18 19 11 19 17 21 19 11 19 17 21 2 10 1 2 1 2 10 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4642 172.6382 172.8062 168.4383 173.2961 177.2775 191.2254 185.0825 178.0614 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 14 14 16 16 8 14 13 13 13 9 9 12 12 16 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 17 17 19 19 19 19 16 16 17 17 17 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 16 18 9 16 18 6 20 6 20 17 17 9 12 18 10 22 10 22 10 22 42.5123 165.2757 -77.5886 45.1748 162.4361 -74.8006 -99.3689 12.1789 25.639 137.1868 54.142 -58.0708 -70.628 177.1591 174.176 31.8741 -69.9254 61.4325 -80.8694 177.3311 -29.4552 87.231 75.2406 -168.0732 -9.8702 93.2086 163.1569 -58.3436 46.853 90.7512 -163.7974 -34.1483 71.3031 -140.0133 -34.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 677.5909141421 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.65D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 71 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00075 0.00096 0.00252 0.00342 0.00480 0.00591 0.00662 0.00873 0.01123 0.01334 0.01638 0.01840 0.02159 0.02348 0.02634 0.03105 0.03239 0.03813 0.04550 0.04810 0.05372 0.05700 0.06121 0.06648 0.07343 0.07620 0.07731 0.07944 0.08657 0.09305 0.10308 0.10830 0.11638 0.12139 0.12284 0.13919 0.15833 0.16313 0.18419 0.20743 0.24031 0.26097 0.31588 0.37524 0.39949 0.42447 0.45231 0.47462 0.47993 0.48952 0.49379 0.49587 0.52433 0.54585 0.54692 0.54782 0.55015 0.56435 0.84236 -1.81680015e-07 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 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.63518 2.67499 2.63630 2.84955 1.91509 1.94622 3.00542 2.87581 3.34233 1.86927 1.82386 1.82429 1.86674 1.82597 3.28980 1.83346 1.85039 3.47357 1.86411 3.34202 1.82548 1.85030 1.92176 1.95451 1.88172 1.91569 1.91477 1.87430 1.98585 1.96514 1.87449 1.84595 1.89299 1.84435 1.67192 1.66932 1.82839 2.89751 2.08528 2.20577 1.86150 1.65735 1.80468 1.79741 1.71652 2.01066 1.86840 1.92273 1.83559 1.67935 3.19629 3.12948 2.91774 3.01323 2.92394 3.00200 3.09788 3.40318 3.26041 3.08401 0.97557 3.11365 -1.11732 1.02076 3.08468 -1.06043 -1.81747 0.14623 0.36556 2.32926 0.92811 -1.03911 -1.20879 3.10718 3.11198 0.70065 -1.11308 1.11926 -1.29207 -3.10580 -0.40493 1.64569 1.42425 -2.80831 -0.19647 1.50565 2.77073 -1.19737 0.63514 1.55808 -2.85872 -0.68667 1.17972 -2.36405 -0.49766 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00004 -0.00002 0.00009 -0.00005 -0.00011 0.00047 0.00036 0.00038 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00030 0.00000 -0.00001 0.00022 0.00002 -0.00040 0.00000 0.00002 0.00002 0.00005 -0.00001 0.00000 -0.00000 -0.00006 0.00014 -0.00002 -0.00000 0.00009 0.00019 0.00003 -0.00016 -0.00001 0.00002 -0.00016 0.00007 0.00011 0.00000 0.00010 -0.00024 -0.00015 -0.00009 0.00001 0.00003 0.00002 -0.00002 -0.00006 0.00023 -0.00033 -0.00005 -0.00020 0.00040 -0.00006 0.00028 0.00003 -0.00032 0.00032 0.00057 0.00067 0.00056 0.00066 0.00060 0.00069 -0.00020 0.00002 0.00006 0.00029 -0.00005 -0.00009 -0.00009 -0.00013 -0.00006 -0.00029 -0.00013 -0.00025 -0.00048 -0.00032 0.00021 0.00021 0.00024 0.00024 0.00038 0.00022 -0.00060 -0.00030 -0.00055 -0.00008 -0.00004 0.00012 0.00016 0.00001 0.00005 -0.00000 -0.00006 -0.00004 -0.00006 0.00003 0.00006 -0.00024 -0.00010 0.00021 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00028 -0.00005 0.00001 -0.00001 -0.00003 0.00014 -0.00002 -0.00002 0.00000 -0.00005 -0.00000 0.00005 -0.00001 0.00002 -0.00006 -0.00002 0.00005 0.00004 0.00006 -0.00002 0.00015 0.00015 0.00001 -0.00006 0.00006 0.00003 -0.00004 0.00001 -0.00034 0.00023 0.00002 0.00027 -0.00002 -0.00022 -0.00006 0.00016 0.00017 0.00038 0.00014 0.00029 -0.00044 0.00008 -0.00051 -0.00007 0.00001 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00014 0.00004 -0.00010 -0.00020 -0.00023 -0.00036 -0.00022 -0.00035 0.00033 0.00021 -0.00000 0.00019 0.00008 -0.00014 -0.00014 0.00024 -0.00011 0.00027 0.00020 0.00040 0.00002 0.00015 -0.00017 -0.00001 -0.00010 0.00011 0.00001 0.00016 0.00007 -0.00001 -0.00010 -0.00006 0.00003 -0.00002 -0.00005 0.00023 0.00026 0.00059 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00005 -0.00000 0.00021 -0.00001 -0.00026 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00005 -0.00001 -0.00004 0.00008 -0.00004 0.00004 0.00013 0.00024 -0.00000 -0.00000 0.00014 0.00004 -0.00021 0.00013 0.00014 -0.00004 0.00011 -0.00058 0.00008 -0.00006 0.00029 0.00003 -0.00020 -0.00006 0.00011 0.00041 0.00006 0.00009 0.00009 -0.00004 0.00003 -0.00024 -0.00004 -0.00031 0.00012 0.00057 0.00067 0.00056 0.00066 0.00054 0.00064 -0.00006 0.00006 -0.00003 0.00009 -0.00028 -0.00045 -0.00031 -0.00047 0.00026 -0.00008 -0.00013 -0.00006 -0.00040 -0.00045 0.00009 0.00045 0.00013 0.00050 0.00058 0.00062 -0.00058 -0.00016 -0.00071 -0.00009 -0.00015 0.00024 0.00018 0.00018 0.00012 2.63517 2.67489 2.63624 2.84958 1.91506 1.94617 3.00565 2.87607 3.34292 1.86923 1.82384 1.82428 1.86672 1.82595 3.28982 1.83342 1.85039 3.47378 1.86410 3.34175 1.82546 1.85030 1.92178 1.95450 1.88171 1.91574 1.91475 1.87425 1.98594 1.96511 1.87453 1.84608 1.89323 1.84434 1.67192 1.66945 1.82843 2.89730 2.08541 2.20591 1.86146 1.65746 1.80410 1.79750 1.71646 2.01095 1.86843 1.92253 1.83553 1.67945 3.19670 3.12954 2.91784 3.01332 2.92390 3.00202 3.09764 3.40313 3.26011 3.08413 0.97615 3.11431 -1.11675 1.02141 3.08522 -1.05979 -1.81753 0.14629 0.36553 2.32935 0.92783 -1.03956 -1.20910 3.10671 3.11224 0.70058 -1.11321 1.11920 -1.29246 -3.10625 -0.40484 1.64614 1.42439 -2.80781 -0.19590 1.50627 2.77015 -1.19753 0.63443 1.55799 -2.85887 -0.68643 1.17989 -2.36387 -0.49754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001667 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.152458e-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 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 17 18 21 20 22 1.3945 1.4155 1.3951 1.5079 1.0134 1.0299 1.5904 1.5218 1.7687 0.9892 0.9651 0.9654 0.9878 0.9663 1.7409 0.9702 0.9792 1.8381 0.9864 1.7685 0.966 0.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 13 9 9 9 12 12 16 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 16 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 12 16 18 16 18 18 8 20 20 18 22 22 110.1089 111.985 107.8145 109.761 109.708 107.3893 113.781 112.5943 107.4004 105.7652 108.4602 105.6732 95.7942 95.6448 104.7593 166.0151 119.4778 126.3814 106.656 94.9591 103.4005 102.9843 98.3494 115.2025 107.0517 110.1643 105.1713 96.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 17 5 5 13 11 6 7 8 12 18 6 7 8 12 19 11 19 17 21 19 11 19 17 2 10 1 2 1 2 10 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3061 167.1745 172.6455 167.5292 172.0017 177.4956 194.9877 186.808 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 14 14 16 16 8 14 13 13 13 9 9 12 12 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 17 17 19 19 19 19 16 16 17 17 17 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 16 18 9 16 18 6 20 6 20 17 17 9 12 18 10 22 10 22 10 55.8963 178.3989 -64.0175 58.485 176.7393 -60.7581 -104.1335 8.3782 20.9452 133.4568 53.1767 -59.5368 -69.2583 178.0282 178.3032 40.1445 -63.7747 64.1288 -74.03 -177.9492 -23.2008 94.2911 81.6038 -160.9044 -11.257 86.2674 158.7512 -68.6043 36.3909 89.2713 -163.7926 -39.3433 67.5928 -135.45 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0227194594 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9826,.5334,.1379;2.5344,.4546,-1.1305;1.8617,-.739,.6971;2.7362,1.3497,.9655;.614,1.1636,-.0052;.0881,.804,-.8032;-.0022,1.063,.8298;-.6771,-.824,-1.6261;-3.0968,-1.5596,1.5159;-3.5835,1.1921,-.7148;-.9197,.8584,1.957;-1.5027,.1085,1.682;-.6049,-2.2951,-.777;.244,-2.21,-.3297;-.4031,.5212,2.6979;-1.2603,-2.0504,-.0943;-2.4316,-1.1298,.9683;-2.9246,-.6402,.2669;-.7404,.1254,-1.9105;-.3156,.1808,-2.7742;-3.4667,.3077,-1.0766;-2.6114,.3479,-1.5372; 0.000000 1.385495 0.000000 1.395133 2.284173 0.000000 1.385356 2.288104 2.280247 0.000000 1.513512 2.336045 2.381164 2.341085 0.000000 2.132650 2.492766 2.788833 3.230923 1.021154 0.000000 2.167619 3.263034 2.595916 2.756694 1.042613 1.655889 0.000000 3.468212 3.492057 3.442406 4.805455 2.871404 1.978146 3.169813 0.000000 5.663954 6.540013 5.092253 6.541481 4.847650 4.594392 4.114019 4.033438 0.000000 5.669438 6.176215 5.947507 6.541176 4.257153 3.693073 3.902357 3.652671 3.575538 0.000000 3.440667 4.650470 3.446058 3.819676 2.509104 2.938938 1.467735 3.965864 3.283428 3.787595 0.000000 3.835650 4.932398 3.606607 4.474587 2.905213 3.031607 1.971977 3.534844 2.313316 3.353924 0.988814 0.000000 3.941180 4.188252 3.267810 5.242528 3.747550 3.175751 3.771156 1.700124 3.465283 4.586517 4.185487 3.553909 0.000000 3.281403 3.603808 2.415556 4.534303 3.409298 3.054947 3.480965 2.109566 3.871779 5.135387 3.999754 3.531782 0.963348 0.000000 3.499348 4.826007 3.274260 3.680046 2.958687 3.546673 1.985933 4.536695 3.603134 4.712897 0.964073 1.552815 4.477379 4.128458 0.000000 4.152930 4.663591 3.477541 5.353162 3.721687 3.235482 3.482807 2.047102 2.491307 4.036788 3.575620 2.806282 0.977485 1.530999 3.891571 0.000000 4.789694 5.619342 4.319585 5.731834 3.934851 3.636846 3.275560 3.146906 0.962857 3.090449 2.686274 1.704597 2.782258 3.163964 3.135548 1.829944 0.000000 5.047240 5.740403 4.806601 6.040882 3.981125 3.508128 3.429001 2.944219 1.560420 2.180646 3.020235 2.141271 3.034664 3.586101 3.690020 2.211064 0.987281 0.000000 3.431845 3.382536 3.783915 4.675231 2.557881 1.540493 2.988907 0.993075 4.486898 3.263514 3.940471 3.672586 2.676196 2.987007 4.637663 2.881475 3.566988 3.177710 0.000000 3.726404 3.301368 4.199542 4.966395 3.081761 2.106175 3.723582 1.567893 5.400843 3.992851 4.817476 4.612178 3.194133 3.464751 5.483318 3.612796 4.494612 4.090114 0.964072 0.000000 5.587528 6.003126 5.712526 6.612979 4.304911 3.599605 4.025838 3.060099 3.216268 0.962637 3.999120 3.392176 3.879916 4.545946 4.865940 3.375375 2.705426 1.731267 2.856744 3.581509 0.000000 4.893437 5.163017 5.116899 5.988700 3.662767 2.834449 3.594757 2.263396 3.632606 1.527661 3.915627 3.413249 3.404379 4.019310 4.779402 3.107966 2.914420 2.080710 1.920823 2.613233 0.972214 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:2.0789,-.0195,-.0656;2.4753,-1.3326,-.2613;1.7326,.1917,1.2693;3.0706,.8688,-.4486;.8771,.2246,-.9526;.2104,-.5489,-.9471;.3368,1.0875,-.7277;-.9723,-1.6475,.1964;-3.1825,1.52,1.3585;-3.2575,.2076,-1.9666;-.4909,2.2473,-.3756;-1.2494,1.876,.1387;-1.1475,-1.2434,1.8384;-.262,-.9267,2.0474;.0064,2.782,.2538;-1.6638,-.4272,1.6875;-2.4941,1.0107,.9183;-2.9309,.5505,.162;-.8502,-1.6549,-.7892;-.5084,-2.5274,-1.0155;-3.3752,-.3906,-1.2216;-2.5805,-.9505,-1.2357; 1.2170447 0.5376967 0.4986427 -24.64578 -24.64507 -24.64454 -19.15781 -19.14047 -19.13880 -19.13438 -19.13233 -19.12946 -6.86112 -1.20739 -1.16209 -1.16000 -1.06109 -1.03528 -1.03288 -1.02165 -1.01539 -1.00857 -0.58766 -0.57603 -0.55676 -0.54911 -0.54086 -0.53539 -0.53229 -0.52976 -0.50924 -0.49973 -0.44415 -0.43998 -0.42397 -0.41959 -0.41608 -0.40663 -0.40601 -0.39593 -0.38742 -0.38219 -0.37178 -0.36631 -0.33976 -0.33740 -0.33391 -0.33049 -0.32818 -0.00470 0.02371 0.02541 0.03296 0.05551 0.06829 0.08097 0.09211 0.11111 0.12062 0.12484 0.13664 0.14756 0.14772 0.15406 0.16342 0.16579 0.17982 0.18486 0.19717 0.20182 0.20590 0.21062 0.22170 0.22827 0.23241 0.23759 0.24282 0.24677 0.25234 0.25768 0.26459 0.26914 0.27094 0.27629 0.28494 0.28818 0.29311 0.30011 0.30209 0.31825 0.32999 0.33471 0.34270 0.35657 0.37425 0.39357 0.39426 0.40544 0.40939 0.43616 0.45538 0.47193 0.48051 0.48755 0.50512 0.51872 0.53181 0.53586 0.54549 0.55580 0.56763 0.58038 0.58706 0.59408 0.60543 0.61863 0.63189 0.64695 0.67125 0.70142 0.77408 0.90430 0.93504 0.94151 0.95192 0.96379 0.98416 1.00949 1.02007 1.02607 1.04011 1.04911 1.05267 1.07208 1.08515 1.09371 1.09963 1.12849 1.14004 1.16119 1.18064 1.21151 1.24489 1.26752 1.28894 1.29156 1.30886 1.31592 1.32618 1.34523 1.35248 1.36387 1.36939 1.37830 1.38241 1.39423 1.40165 1.40626 1.41959 1.43022 1.43286 1.45194 1.45804 1.48527 1.49442 1.50206 1.52938 1.55744 1.56498 1.58088 1.60939 1.62236 1.64661 1.65748 1.67819 1.71637 1.72192 1.73500 1.77531 1.80287 1.84358 1.87303 1.98038 1.99552 2.00148 2.01801 2.02597 2.02676 2.05258 2.07165 2.14404 2.24286 2.26477 2.26759 2.31068 2.33369 2.34794 2.37540 2.40092 2.43440 2.46894 2.58586 2.62698 2.64442 2.65968 2.68032 2.70666 2.71391 2.77093 2.81612 2.82332 2.85873 2.87969 3.06456 3.07946 3.09532 3.12617 3.13179 3.15358 3.15904 3.16737 3.18615 3.18753 3.23368 3.28556 3.30654 3.31214 3.32230 3.33017 3.35526 3.44519 3.60110 3.66268 3.69305 3.71859 3.73155 3.77386 3.79959 3.80212 3.80571 3.81636 3.82923 3.84361 3.88356 3.88950 3.90401 3.91644 3.93845 3.95195 3.95964 3.97415 3.98481 4.09978 4.26516 4.27722 4.39721 4.64372 4.64977 4.98352 5.01129 5.03993 5.04497 5.05500 5.12853 5.35651 5.36839 5.42381 5.44483 5.47935 5.56485 5.63009 5.65940 5.66377 5.67535 5.68403 5.78656 6.29173 6.30137 6.31787 6.38734 6.39503 6.41699 6.43780 6.58552 6.59234 14.57365 49.87819 49.88502 49.90650 49.93265 49.93957 49.97736 66.82361 66.83494 66.84305 1-A. -9.6656 2.3029 -0.3546 9.9425 -79.7021 -53.7791 -61.2325 -9.3652 1.7738 9.9250 -14.7975 11.1254 3.6721 -9.3652 1.7738 9.9250 -64.6680 1.5657 -12.8867 -10.4381 38.0589 15.2830 -14.8238 8.4592 3.0199 -9.5460 -1846.3490 -476.4545 -413.5291 -162.9944 -42.2212 4.1907 82.7891 37.8314 28.7677 -378.8682 -312.3178 -171.0410 14.4170 -2.5881 -43.5950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9782,.54,.0847;2.6643,.7417,-1.1124;1.8668,-.8451,.3545;2.5993,1.1809,1.157;.6034,1.1412,-.0646;.0827,.7791,-.855;.0208,1.0096,.7744;-.693,-.8757,-1.6453;-3.2302,-1.5483,1.5127;-3.5974,1.2853,-.8467;-.855,.7526,1.9921;-1.4812,.0365,1.726;-.4823,-2.2486,-.5503;.3285,-1.9173,-.1327;-.3051,.3726,2.6898;-1.2012,-1.9935,.0636;-2.5381,-1.1315,.9847;-2.9938,-.6128,.2802;-.8013,.0553,-1.9614;-.4476,.0924,-2.8596;-3.442,.3721,-1.1187;-2.5554,.3758,-1.5342; 0.000000 1.394479 0.000000 1.415545 2.303399 0.000000 1.395071 2.312437 2.298985 0.000000 1.507916 2.346274 2.391069 2.340392 0.000000 2.129145 2.594703 2.698884 3.246983 1.013420 0.000000 2.127869 3.258892 2.650338 2.612404 1.029895 1.646799 0.000000 3.483228 3.764547 3.248505 4.787689 2.871812 1.991162 3.149416 0.000000 5.790319 6.846947 5.274035 6.446567 4.941435 4.690227 4.201995 4.106387 0.000000 5.701758 6.290862 5.986537 6.513393 4.275381 3.714720 3.974249 3.707132 3.705536 0.000000 3.422084 4.692999 3.555708 3.579575 2.551097 2.997705 1.521815 3.988533 3.341476 3.982836 0.000000 3.862034 5.073447 3.723953 4.276034 2.961836 3.107921 2.026974 3.580363 2.369773 3.557579 0.987837 0.000000 3.772775 4.377094 2.882134 4.916568 3.592410 3.095013 3.553012 1.768683 3.506755 4.720173 3.950965 3.376545 0.000000 2.967780 3.672385 1.937443 4.052094 3.071624 2.802286 3.079722 2.101443 3.937966 5.116487 3.611701 3.247673 0.970227 0.000000 3.468124 4.838441 3.413728 3.382073 3.000470 3.589064 2.044705 4.527869 3.692088 4.917221 0.966262 1.557307 4.171334 3.689415 0.000000 4.065437 4.879171 3.288792 5.071107 3.619266 3.190499 3.319172 2.104219 2.532753 4.161758 3.373423 2.638688 0.979184 1.544085 3.646650 0.000000 4.899110 5.913726 4.459004 5.636500 4.016877 3.728751 3.343119 3.222805 0.965145 3.211972 2.719850 1.740890 2.798317 3.175445 3.186860 1.838133 0.000000 5.107643 5.982322 4.866732 5.938755 4.016842 3.562403 3.458876 3.011647 1.565358 2.288373 3.060927 2.190834 3.110213 3.593014 3.742503 2.273016 0.986443 0.000000 3.485279 3.633496 3.645919 4.749238 2.598108 1.590400 3.011809 0.989177 4.532182 3.251693 4.014903 3.749634 2.720485 2.917445 4.688337 2.908244 3.620019 3.205945 0.000000 3.841057 3.627408 4.070066 5.157616 3.164864 2.184244 3.777060 1.572268 5.436138 3.923720 4.913312 4.700965 3.288522 3.475163 5.558250 3.669267 4.543839 4.103451 0.966001 0.000000 5.554724 6.117490 5.642272 6.506144 4.250612 3.557882 3.997577 3.064508 3.264549 0.965374 4.063759 3.471235 3.993904 4.519940 4.934035 3.466237 2.738980 1.768519 2.789965 3.474951 0.000000 4.816812 5.249513 4.961249 5.870411 3.567018 2.753818 3.516805 2.246608 3.666287 1.544476 3.932975 3.449374 3.486240 3.942011 4.786059 3.162350 2.935527 2.112243 1.833633 2.505938 0.979139 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:2.0706,-.0362,-.1018;2.6889,-1.2699,-.3019;1.6922,.1042,1.255;2.8934,1.027,-.4744;.8452,.0134,-.9792;.2005,-.753,-.8244;.3147,.8892,-.8688;-.9641,-1.6224,.5368;-3.3335,1.691,1.056;-3.2795,-.3262,-2.0519;-.4986,2.1568,-.6504;-1.2798,1.8848,-.1104;-.9619,-.696,2.0435;-.0699,-.3308,1.9327;.0117,2.7547,-.0884;-1.5616,.009,1.7239;-2.6124,1.1405,.7267;-3.0022,.5402,.0479;-.8987,-1.8319,-.4277;-.6157,-2.7528,-.499;-3.3407,-.7018,-1.1647;-2.508,-1.2016,-1.04; 1.2138103 0.5368869 0.4996464 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.63D-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 -3.80275129e+00 9.06030528e-01 -1.39509472e-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 -0.007773841 0.003078804 -0.000336506 0.003512281 -0.000461779 -0.009263403 -0.002165440 -0.008748380 0.003198457 0.004925988 0.005695906 0.006381276 -0.001687335 0.000771885 -0.000444982 0.001935198 0.000064540 0.001611797 0.003623421 -0.000345154 -0.003006294 0.000399771 0.000234488 -0.000468619 -0.001500187 -0.001392077 0.001666379 -0.001568475 0.003072609 0.001002226 -0.001600480 0.001698079 0.001548194 -0.000910024 -0.001229484 -0.000208206 -0.000973276 -0.001687794 -0.001917406 0.004217922 0.000524342 0.001542381 0.001335913 -0.000224841 0.002371077 -0.002104774 0.000844216 0.002147584 0.001179823 -0.000624790 -0.000497140 -0.000571450 0.000253322 -0.000667968 -0.003267269 -0.000068870 -0.000529827 0.000609617 0.000399518 -0.002005728 -0.001869784 -0.001581820 -0.000187906 0.004252401 -0.000272720 -0.001935386 0.009263403 0.002783933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.592979298374 -783.592979977345 -0.000000678971 -783.592979971368 0.000000005977 -783.592979989565 -0.000000018197 -783.592979989658 -0.000000000093 -783.592979989681 -0.000000000023 -783.592979990 6 7.810642318940e+02 -3.212595876655e+03 9.707604113823e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35742.400S Fri Sep 30 03:06:47 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 0.978042 -0.445444 -0.413914 -0.422209 -0.895330 0.559885 0.554733 0.407802 0.354010 0.306963 -0.727587 0.438435 -0.611813 0.289446 0.323687 0.349998 -0.753808 0.417117 -0.763197 0.348547 -0.654563 0.359198 -0.00000 -24.65224 -24.64938 -24.64889 -19.17049 -19.14380 -19.13820 -19.13418 -19.12866 -19.12359 -6.87092 -1.20827 -1.16414 -1.16348 -1.07043 -1.03417 -1.03066 -1.01778 -1.01327 -1.00462 -0.59421 -0.58481 -0.55678 -0.54889 -0.54185 -0.53974 -0.53124 -0.52505 -0.51112 -0.50074 -0.44631 -0.43704 -0.42706 -0.42293 -0.41732 -0.40464 -0.40094 -0.39798 -0.39089 -0.38199 -0.37649 -0.37225 -0.34312 -0.33820 -0.33357 -0.32753 -0.32461 -0.00436 0.02369 0.02473 0.03523 0.05527 0.06770 0.08263 0.09287 0.11445 0.11826 0.12466 0.13787 0.14691 0.15191 0.15516 0.16462 0.16567 0.17608 0.18311 0.19690 0.20069 0.20169 0.20722 0.21848 0.22283 0.23100 0.23670 0.24592 0.24919 0.25493 0.25764 0.26336 0.26739 0.26998 0.27626 0.28015 0.28405 0.28911 0.29570 0.30330 0.31063 0.32230 0.32802 0.33768 0.34608 0.36806 0.38441 0.39109 0.39968 0.42221 0.42961 0.45609 0.47401 0.47779 0.48272 0.50446 0.51312 0.52026 0.53693 0.54376 0.56214 0.56692 0.57348 0.58937 0.59375 0.60267 0.61899 0.65199 0.66451 0.68137 0.69167 0.77032 0.90612 0.92740 0.94256 0.95611 0.95924 0.98761 1.00843 1.02015 1.02233 1.03895 1.04136 1.05458 1.06797 1.08620 1.09521 1.10062 1.11873 1.13875 1.16704 1.17813 1.23068 1.23681 1.26077 1.28001 1.28310 1.30242 1.31010 1.31580 1.32827 1.34444 1.35374 1.36387 1.37485 1.38042 1.38634 1.39439 1.41492 1.41985 1.42379 1.43125 1.45359 1.45738 1.46479 1.48439 1.48967 1.51783 1.55107 1.56121 1.57561 1.59836 1.62633 1.63794 1.65361 1.67169 1.69614 1.73403 1.74508 1.77137 1.80092 1.84306 1.86836 1.96504 1.99080 2.00960 2.01954 2.03084 2.04456 2.05580 2.06285 2.18568 2.21644 2.25325 2.28361 2.30727 2.31958 2.35281 2.37057 2.39899 2.43656 2.45396 2.56938 2.59669 2.62247 2.64393 2.68526 2.70137 2.74085 2.74900 2.79239 2.82290 2.85506 2.87790 3.06955 3.08208 3.09183 3.12299 3.13568 3.15186 3.15528 3.16273 3.17129 3.19311 3.22266 3.27510 3.30592 3.31070 3.31760 3.32611 3.35465 3.43104 3.62737 3.67600 3.70214 3.72108 3.72277 3.77073 3.79240 3.79504 3.79779 3.81415 3.82699 3.82981 3.87652 3.88640 3.90296 3.91067 3.92699 3.94154 3.95113 3.96423 3.97603 4.08288 4.24197 4.25392 4.38530 4.63469 4.64384 4.98512 5.01003 5.02743 5.04886 5.05769 5.11429 5.34907 5.37059 5.42756 5.43868 5.47518 5.51662 5.63492 5.64626 5.64817 5.66805 5.69448 5.74107 6.28875 6.30503 6.31984 6.38828 6.39505 6.42033 6.45182 6.58531 6.61744 14.54835 49.87377 49.88445 49.90063 49.92738 49.93494 49.97045 66.81828 66.82793 66.83326 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 0.990700 -0.419697 -0.438382 -0.432904 -0.874146 0.558089 0.561399 0.369736 0.359963 0.311729 -0.739383 0.439075 -0.644725 0.301937 0.325727 0.366308 -0.761087 0.413245 -0.729444 0.353896 -0.691534 0.379498 -0.00000 -3.68324905e+00 6.28225913e-01 -5.95364532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3619 1.5968 -1.5133 9.6169 -77.9577 -50.5328 -66.5973 -7.6606 3.6284 8.7996 -12.9285 14.4965 -1.5681 -7.6606 3.6284 8.7996 -67.9317 -6.1585 -29.3363 -16.0420 40.8825 9.0951 -13.0101 5.2424 9.4049 -9.5389 -1793.3760 -424.1595 -458.0237 -167.3909 -16.0468 1.8464 52.7614 61.2378 36.5468 -380.1661 -305.3636 -180.0522 17.3511 -16.3033 -20.4444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.59298 5.074E-9 1.443E-5 -7.1687486,-4.0247381,11.1934867,-3.9562551,-5.7017281,-6.5474006 C01 [X(B1F3H12O6)] -3.7718919 -0.1313573 0.2665096 0.000022900 0.000021800 -0.000015911 -0.000012523 0.000006570 0.000000971 0.000000905 0.000016390 -0.000014040 -0.000004078 0.000022797 -0.000029759 -0.000004831 0.000004036 -0.000040247 -0.000015724 0.000002192 -0.000009561 -0.000012585 0.000012563 0.000017090 0.000001801 0.000002390 -0.000002038 0.000011682 0.000004148 0.000008046 -0.000005028 -0.000020289 0.000007324 0.000016816 0.000001748 -0.000005188 -0.000001570 0.000009064 -0.000015078 0.000015722 -0.000005586 0.000004616 -0.000004462 -0.000005663 0.000011009 0.000004845 0.000021123 -0.000001787 0.000013237 0.000000313 0.000038381 0.000007512 -0.000020035 0.000014114 0.000002831 -0.000000398 0.000030353 -0.000000094 -0.000017037 -0.000007984 -0.000022095 -0.000016140 0.000001158 -0.000002432 -0.000028851 0.000002972 -0.000012828 -0.000011135 0.000005560 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9782,.54,.0847;2.6643,.7417,-1.1124;1.8668,-.8451,.3545;2.5993,1.1809,1.157;.6034,1.1412,-.0646;.0827,.7791,-.855;.0208,1.0096,.7744;-.693,-.8757,-1.6453;-3.2302,-1.5483,1.5127;-3.5974,1.2853,-.8467;-.855,.7526,1.9921;-1.4812,.0365,1.726;-.4823,-2.2486,-.5503;.3285,-1.9173,-.1327;-.3051,.3726,2.6898;-1.2012,-1.9935,.0636;-2.5381,-1.1315,.9847;-2.9938,-.6128,.2802;-.8013,.0553,-1.9614;-.4476,.0924,-2.8596;-3.442,.3721,-1.1187;-2.5554,.3758,-1.5342; Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-BF3 CONF48 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9782,.54,.0847;2.6643,.7417,-1.1124;1.8668,-.8451,.3545;2.5993,1.1809,1.157;.6034,1.1412,-.0646;.0827,.7791,-.855;.0208,1.0096,.7744;-.693,-.8757,-1.6453;-3.2302,-1.5483,1.5127;-3.5974,1.2853,-.8467;-.855,.7526,1.9921;-1.4812,.0365,1.726;-.4823,-2.2486,-.5503;.3285,-1.9173,-.1327;-.3051,.3726,2.6898;-1.2012,-1.9935,.0636;-2.5381,-1.1315,.9847;-2.9938,-.6128,.2802;-.8013,.0553,-1.9614;-.4476,.0924,-2.8596;-3.442,.3721,-1.1187;-2.5554,.3758,-1.5342; Optimization 6Agua-BF3 CONF48 water 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/water/CONF48/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 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 17 18 21 20 22 1.3945 1.4155 1.3951 1.5079 1.0134 1.0299 1.5904 1.5218 1.7687 0.9892 0.9651 0.9654 0.9878 0.9663 1.7409 0.9702 0.9792 1.8381 0.9864 1.7685 0.966 0.9791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 13 9 9 9 12 12 16 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 16 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 12 16 18 16 18 18 8 20 20 18 22 22 110.1089 111.985 107.8145 109.761 109.708 107.3893 113.781 112.5943 107.4004 105.7652 108.4602 105.6732 95.7942 95.6448 104.7593 166.0151 119.4778 126.3814 106.656 94.9591 103.4005 102.9843 98.3494 115.2025 107.0517 110.1643 105.1713 96.2194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 13 11 17 5 5 13 11 17 6 7 8 12 18 6 7 8 12 18 19 11 19 17 21 19 11 19 17 21 2 10 1 2 1 2 10 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3061 167.1745 172.6455 167.5292 172.0017 177.4956 194.9877 186.808 176.7008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 14 14 16 16 8 14 13 13 13 9 9 12 12 16 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 17 17 19 19 19 19 16 16 17 17 17 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 16 18 9 16 18 6 20 6 20 17 17 9 12 18 10 22 10 22 10 22 55.8963 178.3989 -64.0175 58.485 176.7393 -60.7581 -104.1335 8.3782 20.9452 133.4568 53.1767 -59.5368 -69.2583 178.0282 178.3032 40.1445 -63.7747 64.1288 -74.03 -177.9492 -23.2008 94.2911 81.6038 -160.9044 -11.257 86.2674 158.7512 -68.6043 36.3909 89.2713 -163.7926 -39.3433 67.5928 -135.45 -28.5139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00076 0.00105 0.00116 0.00209 0.00339 0.00400 0.00489 0.00743 0.00779 0.00823 0.00878 0.01058 0.01084 0.01204 0.01353 0.01405 0.01490 0.01698 0.01810 0.01882 0.02053 0.02133 0.02435 0.02842 0.02952 0.03052 0.03362 0.04600 0.04999 0.06021 0.06160 0.06271 0.06646 0.07136 0.08254 0.09306 0.09747 0.10241 0.13797 0.15962 0.18810 0.22834 0.29080 0.29516 0.33186 0.35723 0.38393 0.40197 0.41678 0.43048 0.45089 0.45479 0.46282 0.50040 0.52294 0.52375 0.52539 0.52683 0.57698 Angle between quadratic step and forces= 74.65 degrees. 1 2 3 0.00186965 0.00000233 0.00000000 0.00000239 0.00000033 0.00000033 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 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.63518 2.67499 2.63630 2.84955 1.91509 1.94622 3.00542 2.87581 3.34233 1.86927 1.82386 1.82429 1.86674 1.82597 3.28980 1.83346 1.85039 3.47357 1.86411 3.34202 1.82548 1.85030 1.92176 1.95451 1.88172 1.91569 1.91477 1.87430 1.98585 1.96514 1.87449 1.84595 1.89299 1.84435 1.67192 1.66932 1.82839 2.89751 2.08528 2.20577 1.86150 1.65735 1.80468 1.79741 1.71652 2.01066 1.86840 1.92273 1.83559 1.67935 3.19629 3.12948 2.91774 3.01323 2.92394 3.00200 3.09788 3.40318 3.26041 3.08401 0.97557 3.11365 -1.11732 1.02076 3.08468 -1.06043 -1.81747 0.14623 0.36556 2.32926 0.92811 -1.03911 -1.20879 3.10718 3.11198 0.70065 -1.11308 1.11926 -1.29207 -3.10580 -0.40493 1.64569 1.42425 -2.80831 -0.19647 1.50565 2.77073 -1.19737 0.63514 1.55808 -2.85872 -0.68667 1.17972 -2.36405 -0.49766 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 -0.00002 0.00005 -0.00006 0.00015 0.00021 -0.00044 0.00055 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00013 -0.00002 -0.00001 -0.00012 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00014 0.00008 -0.00003 -0.00013 0.00019 -0.00027 -0.00006 0.00055 0.00040 0.00004 -0.00014 0.00060 0.00003 -0.00032 0.00008 0.00164 -0.00007 -0.00137 -0.00150 0.00074 0.00013 0.00078 0.00008 -0.00096 -0.00009 0.00023 0.00065 0.00002 0.00004 0.00063 0.00008 -0.00035 -0.00014 -0.00002 -0.00042 -0.00018 0.00299 0.00284 0.00294 0.00279 0.00294 0.00279 -0.00091 -0.00046 -0.00093 -0.00048 0.00040 -0.00005 0.00081 0.00035 0.00177 0.00083 0.00046 0.00093 -0.00001 -0.00038 0.00003 0.00108 0.00008 0.00113 0.00362 0.00365 -0.00329 -0.00335 -0.00516 -0.00066 -0.00080 0.00038 0.00023 0.00187 0.00172 -0.00009 0.00001 -0.00002 0.00005 -0.00006 0.00015 0.00021 -0.00044 0.00055 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00013 -0.00002 -0.00001 -0.00012 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00014 0.00008 -0.00003 -0.00013 0.00019 -0.00027 -0.00006 0.00055 0.00040 0.00004 -0.00014 0.00060 0.00003 -0.00032 0.00008 0.00164 -0.00007 -0.00137 -0.00150 0.00074 0.00013 0.00078 0.00008 -0.00096 -0.00009 0.00023 0.00065 0.00002 0.00004 0.00063 0.00008 -0.00035 -0.00014 -0.00002 -0.00042 -0.00018 0.00299 0.00284 0.00294 0.00279 0.00294 0.00279 -0.00091 -0.00046 -0.00093 -0.00048 0.00040 -0.00005 0.00081 0.00035 0.00177 0.00083 0.00046 0.00093 -0.00001 -0.00038 0.00003 0.00108 0.00008 0.00113 0.00362 0.00365 -0.00329 -0.00335 -0.00516 -0.00066 -0.00080 0.00038 0.00023 0.00187 0.00172 2.63509 2.67500 2.63628 2.84960 1.91503 1.94637 3.00563 2.87537 3.34288 1.86922 1.82385 1.82430 1.86676 1.82596 3.28967 1.83344 1.85038 3.47345 1.86410 3.34200 1.82546 1.85031 1.92174 1.95446 1.88186 1.91577 1.91474 1.87416 1.98604 1.96487 1.87443 1.84650 1.89338 1.84439 1.67179 1.66992 1.82842 2.89718 2.08536 2.20741 1.86143 1.65597 1.80318 1.79816 1.71665 2.01145 1.86848 1.92177 1.83549 1.67958 3.19694 3.12950 2.91778 3.01386 2.92402 3.00165 3.09774 3.40315 3.25999 3.08383 0.97856 3.11649 -1.11438 1.02355 3.08762 -1.05764 -1.81838 0.14577 0.36463 2.32878 0.92851 -1.03916 -1.20798 3.10753 3.11375 0.70148 -1.11261 1.12018 -1.29208 -3.10618 -0.40490 1.64677 1.42433 -2.80718 -0.19285 1.50930 2.76744 -1.20072 0.62998 1.55742 -2.85952 -0.68629 1.17995 -2.36218 -0.49594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.008256 0.001870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168882e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.1904530369 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) -0.0228799621 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394479 0.000000 1.415545 2.303399 0.000000 1.395071 2.312437 2.298985 0.000000 1.507916 2.346274 2.391069 2.340392 0.000000 2.129145 2.594703 2.698884 3.246983 1.013420 0.000000 2.127869 3.258892 2.650338 2.612404 1.029895 1.646799 0.000000 3.483228 3.764547 3.248505 4.787689 2.871812 1.991162 3.149416 0.000000 5.790319 6.846947 5.274035 6.446567 4.941435 4.690227 4.201995 4.106387 0.000000 5.701758 6.290862 5.986537 6.513393 4.275381 3.714720 3.974249 3.707132 3.705536 0.000000 3.422084 4.692999 3.555708 3.579575 2.551097 2.997705 1.521815 3.988533 3.341476 3.982836 0.000000 3.862034 5.073447 3.723953 4.276034 2.961836 3.107921 2.026974 3.580363 2.369773 3.557579 0.987837 0.000000 3.772775 4.377094 2.882134 4.916568 3.592410 3.095013 3.553012 1.768683 3.506755 4.720173 3.950965 3.376545 0.000000 2.967780 3.672385 1.937443 4.052094 3.071624 2.802286 3.079722 2.101443 3.937966 5.116487 3.611701 3.247673 0.970227 0.000000 3.468124 4.838441 3.413728 3.382073 3.000470 3.589064 2.044705 4.527869 3.692088 4.917221 0.966262 1.557307 4.171334 3.689415 0.000000 4.065437 4.879171 3.288792 5.071107 3.619266 3.190499 3.319172 2.104219 2.532753 4.161758 3.373423 2.638688 0.979184 1.544085 3.646650 0.000000 4.899110 5.913726 4.459004 5.636500 4.016877 3.728751 3.343119 3.222805 0.965145 3.211972 2.719850 1.740890 2.798317 3.175445 3.186860 1.838133 0.000000 5.107643 5.982322 4.866732 5.938755 4.016842 3.562403 3.458876 3.011647 1.565358 2.288373 3.060927 2.190834 3.110213 3.593014 3.742503 2.273016 0.986443 0.000000 3.485279 3.633496 3.645919 4.749238 2.598108 1.590400 3.011809 0.989177 4.532182 3.251693 4.014903 3.749634 2.720485 2.917445 4.688337 2.908244 3.620019 3.205945 0.000000 3.841057 3.627408 4.070066 5.157616 3.164864 2.184244 3.777060 1.572268 5.436138 3.923720 4.913312 4.700965 3.288522 3.475163 5.558250 3.669267 4.543839 4.103451 0.966001 0.000000 5.554724 6.117490 5.642272 6.506144 4.250612 3.557882 3.997577 3.064508 3.264549 0.965374 4.063759 3.471235 3.993904 4.519940 4.934035 3.466237 2.738980 1.768519 2.789965 3.474951 0.000000 4.816812 5.249513 4.961249 5.870411 3.567018 2.753818 3.516805 2.246608 3.666287 1.544476 3.932975 3.449374 3.486240 3.942011 4.786059 3.162350 2.935527 2.112243 1.833633 2.505938 0.979139 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:2.0706,-.0362,-.1018;2.6889,-1.2699,-.3019;1.6922,.1042,1.255;2.8934,1.027,-.4744;.8452,.0134,-.9792;.2005,-.753,-.8244;.3147,.8892,-.8688;-.9641,-1.6224,.5368;-3.3335,1.691,1.056;-3.2795,-.3262,-2.0519;-.4986,2.1568,-.6504;-1.2798,1.8848,-.1104;-.9619,-.696,2.0435;-.0699,-.3308,1.9327;.0117,2.7547,-.0884;-1.5616,.009,1.7239;-2.6124,1.1405,.7267;-3.0022,.5402,.0479;-.8987,-1.8319,-.4277;-.6157,-2.7528,-.499;-3.3407,-.7018,-1.1647;-2.508,-1.2016,-1.04; 1.2138103 0.5368869 0.4996464 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.63D-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 -783.592979989692 -783.592979990 1 7.810642436434e+02 -3.212595888447e+03 9.707604114251e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 1.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.67D+00 1.87D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.99D-02 2.50D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.39D-04 1.10D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 3.03D-07 4.66D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 4.54D-10 2.24D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 4.09D-13 5.13D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 4.21D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.487 -0.666 84.420 -0.445 1.616 78.747 78.416 -0.838 79.986 -0.673 1.614 74.559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3670.700S Fri Sep 30 03:14:55 2022 -24.65224 -24.64938 -24.64889 -19.17049 -19.14380 -19.13820 -19.13418 -19.12866 -19.12359 -6.87092 -1.20827 -1.16414 -1.16348 -1.07043 -1.03417 -1.03066 -1.01778 -1.01327 -1.00462 -0.59421 -0.58481 -0.55678 -0.54889 -0.54185 -0.53974 -0.53124 -0.52505 -0.51112 -0.50074 -0.44631 -0.43704 -0.42706 -0.42293 -0.41732 -0.40464 -0.40094 -0.39798 -0.39089 -0.38199 -0.37649 -0.37225 -0.34312 -0.33820 -0.33357 -0.32753 -0.32461 -0.00436 0.02369 0.02473 0.03523 0.05527 0.06770 0.08263 0.09287 0.11445 0.11826 0.12466 0.13787 0.14691 0.15191 0.15516 0.16462 0.16567 0.17608 0.18311 0.19690 0.20069 0.20169 0.20722 0.21848 0.22283 0.23100 0.23670 0.24592 0.24919 0.25493 0.25764 0.26336 0.26739 0.26998 0.27626 0.28015 0.28405 0.28911 0.29570 0.30330 0.31063 0.32230 0.32802 0.33768 0.34608 0.36806 0.38441 0.39109 0.39968 0.42221 0.42961 0.45609 0.47401 0.47779 0.48272 0.50446 0.51312 0.52026 0.53693 0.54376 0.56214 0.56692 0.57348 0.58937 0.59375 0.60267 0.61899 0.65199 0.66451 0.68137 0.69167 0.77032 0.90612 0.92740 0.94256 0.95611 0.95924 0.98761 1.00843 1.02015 1.02233 1.03895 1.04136 1.05458 1.06797 1.08620 1.09521 1.10062 1.11873 1.13875 1.16704 1.17813 1.23068 1.23681 1.26077 1.28001 1.28310 1.30242 1.31010 1.31580 1.32827 1.34444 1.35374 1.36387 1.37485 1.38042 1.38634 1.39439 1.41492 1.41985 1.42379 1.43125 1.45359 1.45738 1.46479 1.48439 1.48967 1.51783 1.55107 1.56121 1.57561 1.59836 1.62633 1.63794 1.65361 1.67169 1.69614 1.73403 1.74508 1.77137 1.80092 1.84306 1.86836 1.96504 1.99080 2.00960 2.01954 2.03084 2.04456 2.05580 2.06285 2.18568 2.21644 2.25325 2.28361 2.30727 2.31958 2.35281 2.37057 2.39899 2.43656 2.45396 2.56938 2.59669 2.62247 2.64393 2.68526 2.70137 2.74085 2.74900 2.79239 2.82290 2.85506 2.87790 3.06955 3.08208 3.09183 3.12299 3.13568 3.15186 3.15528 3.16273 3.17129 3.19311 3.22266 3.27510 3.30592 3.31070 3.31760 3.32611 3.35465 3.43104 3.62737 3.67600 3.70214 3.72108 3.72277 3.77073 3.79240 3.79504 3.79779 3.81415 3.82699 3.82981 3.87652 3.88640 3.90296 3.91067 3.92698 3.94154 3.95113 3.96423 3.97603 4.08288 4.24197 4.25392 4.38530 4.63469 4.64384 4.98512 5.01003 5.02743 5.04886 5.05769 5.11429 5.34907 5.37059 5.42756 5.43868 5.47518 5.51662 5.63492 5.64626 5.64817 5.66805 5.69448 5.74107 6.28875 6.30502 6.31984 6.38828 6.39505 6.42033 6.45182 6.58531 6.61744 14.54835 49.87377 49.88444 49.90063 49.92738 49.93494 49.97045 66.81828 66.82793 66.83326 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 0.990700 -0.419698 -0.438382 -0.432904 -0.874146 0.558089 0.561399 0.369735 0.359963 0.311729 -0.739384 0.439075 -0.644725 0.301938 0.325728 0.366308 -0.761087 0.413245 -0.729444 0.353896 -0.691534 0.379498 -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 0.990700 -0.419698 -0.438382 -0.432904 0.245342 0.025419 0.023521 0.012121 -0.005813 -0.000307 0.00000 -3.68324931e+00 6.28226188e-01 -5.95364563e-01 8.34865672e+01 -6.66232793e-01 8.44196936e+01 -4.45124180e-01 1.61586316e+00 7.87465919e+01 -3.6503 -0.0005 0.0006 0.0007 9.8462 18.8485 21.8407 35.4054 38.6007 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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-0.000004439 -0.000005650 0.000011020 0.000004863 0.000021113 -0.000001770 0.000013216 0.000000321 0.000038398 0.000007543 -0.000020040 0.000014113 0.000002823 -0.000000373 0.000030332 -0.000000061 -0.000017091 -0.000007981 -0.000022114 -0.000016145 0.000001204 -0.000002477 -0.000028885 0.000002975 -0.000012770 -0.000011143 0.000005542 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9782,.54,.0847;2.6643,.7417,-1.1124;1.8668,-.8451,.3545;2.5993,1.1809,1.157;.6034,1.1412,-.0646;.0827,.7791,-.855;.0208,1.0096,.7744;-.693,-.8757,-1.6453;-3.2302,-1.5483,1.5127;-3.5974,1.2853,-.8467;-.855,.7526,1.9921;-1.4812,.0365,1.726;-.4823,-2.2486,-.5503;.3285,-1.9173,-.1327;-.3051,.3726,2.6898;-1.2012,-1.9935,.0636;-2.5381,-1.1315,.9847;-2.9938,-.6128,.2802;-.8013,.0553,-1.9614;-.4476,.0924,-2.8596;-3.442,.3721,-1.1187;-2.5554,.3758,-1.5342; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9782,.54,.0847;2.6643,.7417,-1.1124;1.8668,-.8451,.3545;2.5993,1.1809,1.157;.6034,1.1412,-.0646;.0827,.7791,-.855;.0208,1.0096,.7744;-.693,-.8757,-1.6453;-3.2302,-1.5483,1.5127;-3.5974,1.2853,-.8467;-.855,.7526,1.9921;-1.4812,.0365,1.726;-.4823,-2.2486,-.5503;.3285,-1.9173,-.1327;-.3051,.3726,2.6898;-1.2012,-1.9935,.0636;-2.5381,-1.1315,.9847;-2.9938,-.6128,.2802;-.8013,.0553,-1.9614;-.4476,.0924,-2.8596;-3.442,.3721,-1.1187;-2.5554,.3758,-1.5342; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF48 water 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 46 677.1904530369 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) -0.0228799621 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394479 0.000000 1.415545 2.303399 0.000000 1.395071 2.312437 2.298985 0.000000 1.507916 2.346274 2.391069 2.340392 0.000000 2.129145 2.594703 2.698884 3.246983 1.013420 0.000000 2.127869 3.258892 2.650338 2.612404 1.029895 1.646799 0.000000 3.483228 3.764547 3.248505 4.787689 2.871812 1.991162 3.149416 0.000000 5.790319 6.846947 5.274035 6.446567 4.941435 4.690227 4.201995 4.106387 0.000000 5.701758 6.290862 5.986537 6.513393 4.275381 3.714720 3.974249 3.707132 3.705536 0.000000 3.422084 4.692999 3.555708 3.579575 2.551097 2.997705 1.521815 3.988533 3.341476 3.982836 0.000000 3.862034 5.073447 3.723953 4.276034 2.961836 3.107921 2.026974 3.580363 2.369773 3.557579 0.987837 0.000000 3.772775 4.377094 2.882134 4.916568 3.592410 3.095013 3.553012 1.768683 3.506755 4.720173 3.950965 3.376545 0.000000 2.967780 3.672385 1.937443 4.052094 3.071624 2.802286 3.079722 2.101443 3.937966 5.116487 3.611701 3.247673 0.970227 0.000000 3.468124 4.838441 3.413728 3.382073 3.000470 3.589064 2.044705 4.527869 3.692088 4.917221 0.966262 1.557307 4.171334 3.689415 0.000000 4.065437 4.879171 3.288792 5.071107 3.619266 3.190499 3.319172 2.104219 2.532753 4.161758 3.373423 2.638688 0.979184 1.544085 3.646650 0.000000 4.899110 5.913726 4.459004 5.636500 4.016877 3.728751 3.343119 3.222805 0.965145 3.211972 2.719850 1.740890 2.798317 3.175445 3.186860 1.838133 0.000000 5.107643 5.982322 4.866732 5.938755 4.016842 3.562403 3.458876 3.011647 1.565358 2.288373 3.060927 2.190834 3.110213 3.593014 3.742503 2.273016 0.986443 0.000000 3.485279 3.633496 3.645919 4.749238 2.598108 1.590400 3.011809 0.989177 4.532182 3.251693 4.014903 3.749634 2.720485 2.917445 4.688337 2.908244 3.620019 3.205945 0.000000 3.841057 3.627408 4.070066 5.157616 3.164864 2.184244 3.777060 1.572268 5.436138 3.923720 4.913312 4.700965 3.288522 3.475163 5.558250 3.669267 4.543839 4.103451 0.966001 0.000000 5.554724 6.117490 5.642272 6.506144 4.250612 3.557882 3.997577 3.064508 3.264549 0.965374 4.063759 3.471235 3.993904 4.519940 4.934035 3.466237 2.738980 1.768519 2.789965 3.474951 0.000000 4.816812 5.249513 4.961249 5.870411 3.567018 2.753818 3.516805 2.246608 3.666287 1.544476 3.932975 3.449374 3.486240 3.942011 4.786059 3.162350 2.935527 2.112243 1.833633 2.505938 0.979139 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:2.0706,-.0362,-.1018;2.6889,-1.2699,-.3019;1.6922,.1042,1.255;2.8934,1.027,-.4744;.8452,.0134,-.9792;.2005,-.753,-.8244;.3147,.8892,-.8688;-.9641,-1.6224,.5368;-3.3335,1.691,1.056;-3.2795,-.3262,-2.0519;-.4986,2.1568,-.6504;-1.2798,1.8848,-.1104;-.9619,-.696,2.0435;-.0699,-.3308,1.9327;.0117,2.7547,-.0884;-1.5616,.009,1.7239;-2.6124,1.1405,.7267;-3.0022,.5402,.0479;-.8987,-1.8319,-.4277;-.6157,-2.7528,-.499;-3.3407,-.7018,-1.1647;-2.508,-1.2016,-1.04; 1.2138103 0.5368869 0.4996464 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.63D-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 -783.592979989675 -783.592979990 1 7.810642270066e+02 -3.212595882553e+03 9.707604221679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.900S Fri Sep 30 03:15:04 2022 -24.65224 -24.64938 -24.64889 -19.17049 -19.14380 -19.13820 -19.13418 -19.12866 -19.12359 -6.87092 -1.20827 -1.16414 -1.16348 -1.07043 -1.03417 -1.03066 -1.01778 -1.01327 -1.00462 -0.59421 -0.58481 -0.55678 -0.54889 -0.54185 -0.53974 -0.53124 -0.52505 -0.51112 -0.50074 -0.44631 -0.43704 -0.42706 -0.42293 -0.41732 -0.40464 -0.40094 -0.39798 -0.39089 -0.38199 -0.37649 -0.37225 -0.34312 -0.33820 -0.33357 -0.32753 -0.32461 -0.00436 0.02369 0.02473 0.03523 0.05527 0.06770 0.08263 0.09287 0.11445 0.11826 0.12466 0.13787 0.14691 0.15191 0.15516 0.16462 0.16567 0.17608 0.18311 0.19690 0.20069 0.20169 0.20722 0.21848 0.22283 0.23100 0.23670 0.24592 0.24919 0.25493 0.25764 0.26336 0.26739 0.26998 0.27626 0.28015 0.28405 0.28911 0.29570 0.30330 0.31063 0.32230 0.32802 0.33768 0.34608 0.36806 0.38441 0.39109 0.39968 0.42221 0.42961 0.45609 0.47401 0.47779 0.48272 0.50446 0.51312 0.52026 0.53693 0.54376 0.56214 0.56692 0.57348 0.58937 0.59375 0.60267 0.61899 0.65199 0.66451 0.68137 0.69167 0.77032 0.90612 0.92740 0.94256 0.95611 0.95924 0.98761 1.00843 1.02015 1.02233 1.03895 1.04136 1.05458 1.06797 1.08620 1.09521 1.10062 1.11873 1.13875 1.16704 1.17813 1.23068 1.23681 1.26077 1.28001 1.28310 1.30242 1.31010 1.31580 1.32827 1.34444 1.35374 1.36387 1.37485 1.38042 1.38634 1.39439 1.41492 1.41985 1.42379 1.43125 1.45359 1.45738 1.46479 1.48439 1.48967 1.51783 1.55107 1.56121 1.57561 1.59836 1.62633 1.63794 1.65361 1.67169 1.69614 1.73403 1.74508 1.77137 1.80092 1.84306 1.86836 1.96504 1.99080 2.00960 2.01954 2.03084 2.04456 2.05580 2.06285 2.18568 2.21644 2.25325 2.28361 2.30727 2.31958 2.35281 2.37057 2.39899 2.43656 2.45396 2.56938 2.59669 2.62247 2.64393 2.68526 2.70137 2.74085 2.74900 2.79239 2.82290 2.85506 2.87790 3.06955 3.08208 3.09183 3.12299 3.13568 3.15186 3.15528 3.16273 3.17129 3.19311 3.22266 3.27510 3.30592 3.31070 3.31760 3.32611 3.35465 3.43104 3.62737 3.67600 3.70214 3.72108 3.72277 3.77073 3.79240 3.79504 3.79779 3.81415 3.82699 3.82981 3.87652 3.88640 3.90296 3.91067 3.92699 3.94154 3.95113 3.96423 3.97603 4.08288 4.24197 4.25392 4.38530 4.63469 4.64384 4.98512 5.01003 5.02743 5.04886 5.05769 5.11429 5.34907 5.37059 5.42756 5.43868 5.47518 5.51662 5.63492 5.64626 5.64817 5.66805 5.69448 5.74107 6.28875 6.30503 6.31984 6.38828 6.39505 6.42033 6.45182 6.58531 6.61744 14.54835 49.87377 49.88445 49.90063 49.92738 49.93494 49.97045 66.81828 66.82793 66.83326 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 0.990699 -0.419697 -0.438382 -0.432904 -0.874146 0.558089 0.561399 0.369736 0.359963 0.311729 -0.739383 0.439075 -0.644725 0.301937 0.325727 0.366308 -0.761087 0.413245 -0.729445 0.353896 -0.691534 0.379498 -0.00000 -9.3619 1.5968 -1.5133 9.6169 -77.9577 -50.5328 -66.5973 -7.6606 3.6284 8.7996 -12.9284 14.4965 -1.5681 -7.6606 3.6284 8.7996 -67.9317 -6.1585 -29.3363 -16.0420 40.8825 9.0951 -13.0101 5.2424 9.4049 -9.5389 -1793.3761 -424.1595 -458.0238 -167.3908 -16.0468 1.8464 52.7614 61.2378 36.5468 -380.1661 -305.3636 -180.0522 17.3511 -16.3033 -20.4444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF48 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.59298 RMSD=3.274e-09 Dipole=-3.7718917,-0.1313573,0.2665094 Quadrupole=-7.1687477,-4.0247383,11.1934861,-3.9562536,-5.7017285,-6.5473997 PG=C01 [X(B1F3H12O6)] 0 1.97822017 0.5400433226 0.0847168364 0 2.6643298273 0.7416709434 -1.112435064 0 1.8668283293 -0.8450878842 0.3544783176 0 2.5993064188 1.180948645 1.15696421 0 0.6034021368 1.1411996391 -0.0646015985 0 0.0826978435 0.7790917644 -0.8550224671 0 0.0207532293 1.0096305967 0.7743824244 0 -0.6930308121 -0.8757469816 -1.6452635639 0 -3.2301631073 -1.548323312 1.5127441761 0 -3.5973660758 1.2852604126 -0.8466961688 0 -0.8550268546 0.7526303418 1.9921178796 0 -1.4812352099 0.0364747876 1.7260249867 0 -0.4822665542 -2.2486196315 -0.5502578245 0 0.3284571969 -1.9173355881 -0.1327431069 0 -0.305062948 0.3725738651 2.6897994316 0 -1.2012004175 -1.9934550818 0.0636044955 0 -2.5381118007 -1.1314954785 0.9847055846 0 -2.9937872446 -0.6127572528 0.2801909986 0 -0.8012776729 0.0552823579 -1.9613944595 0 -0.447597912 0.0923896207 -2.8595542112 0 -3.4419846524 0.3721145137 -1.1186682318 0 -2.555407273 0.3758393595 -1.5342152395 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9782,.54,.0847;2.6643,.7417,-1.1124;1.8668,-.8451,.3545;2.5993,1.1809,1.157;.6034,1.1412,-.0646;.0827,.7791,-.855;.0208,1.0096,.7744;-.693,-.8757,-1.6453;-3.2302,-1.5483,1.5127;-3.5974,1.2853,-.8467;-.855,.7526,1.9921;-1.4812,.0365,1.726;-.4823,-2.2486,-.5503;.3285,-1.9173,-.1327;-.3051,.3726,2.6898;-1.2012,-1.9935,.0636;-2.5381,-1.1315,.9847;-2.9938,-.6128,.2802;-.8013,.0553,-1.9614;-.4476,.0924,-2.8596;-3.442,.3721,-1.1187;-2.5554,.3758,-1.5342; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF48 water 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 46 677.1904530369 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) -0.0228799621 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394479 0.000000 1.415545 2.303399 0.000000 1.395071 2.312437 2.298985 0.000000 1.507916 2.346274 2.391069 2.340392 0.000000 2.129145 2.594703 2.698884 3.246983 1.013420 0.000000 2.127869 3.258892 2.650338 2.612404 1.029895 1.646799 0.000000 3.483228 3.764547 3.248505 4.787689 2.871812 1.991162 3.149416 0.000000 5.790319 6.846947 5.274035 6.446567 4.941435 4.690227 4.201995 4.106387 0.000000 5.701758 6.290862 5.986537 6.513393 4.275381 3.714720 3.974249 3.707132 3.705536 0.000000 3.422084 4.692999 3.555708 3.579575 2.551097 2.997705 1.521815 3.988533 3.341476 3.982836 0.000000 3.862034 5.073447 3.723953 4.276034 2.961836 3.107921 2.026974 3.580363 2.369773 3.557579 0.987837 0.000000 3.772775 4.377094 2.882134 4.916568 3.592410 3.095013 3.553012 1.768683 3.506755 4.720173 3.950965 3.376545 0.000000 2.967780 3.672385 1.937443 4.052094 3.071624 2.802286 3.079722 2.101443 3.937966 5.116487 3.611701 3.247673 0.970227 0.000000 3.468124 4.838441 3.413728 3.382073 3.000470 3.589064 2.044705 4.527869 3.692088 4.917221 0.966262 1.557307 4.171334 3.689415 0.000000 4.065437 4.879171 3.288792 5.071107 3.619266 3.190499 3.319172 2.104219 2.532753 4.161758 3.373423 2.638688 0.979184 1.544085 3.646650 0.000000 4.899110 5.913726 4.459004 5.636500 4.016877 3.728751 3.343119 3.222805 0.965145 3.211972 2.719850 1.740890 2.798317 3.175445 3.186860 1.838133 0.000000 5.107643 5.982322 4.866732 5.938755 4.016842 3.562403 3.458876 3.011647 1.565358 2.288373 3.060927 2.190834 3.110213 3.593014 3.742503 2.273016 0.986443 0.000000 3.485279 3.633496 3.645919 4.749238 2.598108 1.590400 3.011809 0.989177 4.532182 3.251693 4.014903 3.749634 2.720485 2.917445 4.688337 2.908244 3.620019 3.205945 0.000000 3.841057 3.627408 4.070066 5.157616 3.164864 2.184244 3.777060 1.572268 5.436138 3.923720 4.913312 4.700965 3.288522 3.475163 5.558250 3.669267 4.543839 4.103451 0.966001 0.000000 5.554724 6.117490 5.642272 6.506144 4.250612 3.557882 3.997577 3.064508 3.264549 0.965374 4.063759 3.471235 3.993904 4.519940 4.934035 3.466237 2.738980 1.768519 2.789965 3.474951 0.000000 4.816812 5.249513 4.961249 5.870411 3.567018 2.753818 3.516805 2.246608 3.666287 1.544476 3.932975 3.449374 3.486240 3.942011 4.786059 3.162350 2.935527 2.112243 1.833633 2.505938 0.979139 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:2.0706,-.0362,-.1018;2.6889,-1.2699,-.3019;1.6922,.1042,1.255;2.8934,1.027,-.4744;.8452,.0134,-.9792;.2005,-.753,-.8244;.3147,.8892,-.8688;-.9641,-1.6224,.5368;-3.3335,1.691,1.056;-3.2795,-.3262,-2.0519;-.4986,2.1568,-.6504;-1.2798,1.8848,-.1104;-.9619,-.696,2.0435;-.0699,-.3308,1.9327;.0117,2.7547,-.0884;-1.5616,.009,1.7239;-2.6124,1.1405,.7267;-3.0022,.5402,.0479;-.8987,-1.8319,-.4277;-.6157,-2.7528,-.499;-3.3407,-.7018,-1.1647;-2.508,-1.2016,-1.04; 1.2138103 0.5368869 0.4996464 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.63D-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 -783.592979989674 -783.592979990 1 7.810642270066e+02 -3.212595882553e+03 9.707604221679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8665 157.61 0.0629 0.000 45 47 -0.10143 46 47 0.68188 46 50 0.10360 -783.303890300 2 Singlet-A 7.9667 155.63 0.0454 0.000 45 47 0.65152 45 48 -0.19207 46 47 0.10007 3 Singlet-A 8.0811 153.42 0.0193 0.000 43 47 -0.16089 44 47 0.64904 44 48 -0.12717 4 Singlet-A 8.1976 151.24 0.0878 0.000 43 47 0.65829 43 49 0.14538 44 47 0.15400 5 Singlet-A 8.3255 148.92 0.0909 0.000 42 47 0.67647 42 49 -0.13260 6 Singlet-A 8.8235 140.52 0.0060 0.000 46 49 0.68949 7 Singlet-A 8.8613 139.92 0.0280 0.000 45 47 0.14133 45 48 0.29589 45 51 -0.12733 46 48 0.57753 8 Singlet-A 8.8833 139.57 0.0079 0.000 45 47 0.18456 45 48 0.51702 45 51 -0.17286 46 48 -0.37205 9 Singlet-A 8.9790 138.08 0.0035 0.000 41 47 -0.14615 43 49 0.20548 44 47 0.11907 44 48 0.13480 44 49 -0.24969 45 49 0.54434 10 Singlet-A 9.0333 137.25 0.0224 0.000 41 47 0.13301 43 47 0.13320 43 49 -0.34509 44 47 0.10010 44 48 0.48681 44 49 0.17840 44 51 -0.17687 11 Singlet-A 9.0487 137.02 0.0168 0.000 41 47 0.11951 43 49 -0.21983 44 47 -0.11413 44 48 -0.31920 44 49 0.31661 44 51 0.12519 45 49 0.40958 12 Singlet-A 9.0746 136.63 0.0073 0.000 41 47 -0.16157 46 47 -0.11030 46 50 0.63721 13 Singlet-A 9.1167 136.00 0.0111 0.000 41 47 0.45546 42 48 -0.12568 43 48 0.22454 43 49 -0.15664 44 48 -0.14095 44 49 -0.34725 46 50 0.16533 14 Singlet-A 9.1648 135.28 0.0161 0.000 41 47 0.15809 42 48 -0.10302 42 49 -0.32016 43 48 0.27497 43 49 0.36897 44 49 0.31661 15 Singlet-A 9.2025 134.73 0.0102 0.000 41 47 -0.12129 42 49 0.35426 43 48 0.53176 44 49 0.14367 16 Singlet-A 9.2317 134.30 0.0036 0.000 41 47 0.33700 42 49 0.42892 43 48 -0.20588 43 49 0.25195 44 48 0.12128 44 49 0.11549 45 50 -0.13049 17 Singlet-A 9.2818 133.58 0.0018 0.000 40 47 0.65401 40 48 0.14650 45 50 -0.18075 18 Singlet-A 9.2880 133.49 0.0097 0.000 39 47 0.10907 40 47 0.19843 41 47 0.12951 45 48 -0.16200 45 50 0.58290 45 52 -0.13858 19 Singlet-A 9.3681 132.35 0.0022 0.000 41 47 0.15859 42 48 0.64739 20 Singlet-A 9.4044 131.84 0.0100 0.000 42 48 0.11106 43 50 -0.29366 44 50 0.60424 PT2924.100S Fri Sep 30 03:21:10 2022 -24.65224 -24.64938 -24.64889 -19.17049 -19.14380 -19.13820 -19.13418 -19.12866 -19.12359 -6.87092 -1.20827 -1.16414 -1.16348 -1.07043 -1.03417 -1.03066 -1.01778 -1.01327 -1.00462 -0.59421 -0.58481 -0.55678 -0.54889 -0.54185 -0.53974 -0.53124 -0.52505 -0.51112 -0.50074 -0.44631 -0.43704 -0.42706 -0.42293 -0.41732 -0.40464 -0.40094 -0.39798 -0.39089 -0.38199 -0.37649 -0.37225 -0.34312 -0.33820 -0.33357 -0.32753 -0.32461 -0.00436 0.02369 0.02473 0.03523 0.05527 0.06770 0.08263 0.09287 0.11445 0.11826 0.12466 0.13787 0.14691 0.15191 0.15516 0.16462 0.16567 0.17608 0.18311 0.19690 0.20069 0.20169 0.20722 0.21848 0.22283 0.23100 0.23670 0.24592 0.24919 0.25493 0.25764 0.26336 0.26739 0.26998 0.27626 0.28015 0.28405 0.28911 0.29570 0.30330 0.31063 0.32230 0.32802 0.33768 0.34608 0.36806 0.38441 0.39109 0.39968 0.42221 0.42961 0.45609 0.47401 0.47779 0.48272 0.50446 0.51312 0.52026 0.53693 0.54376 0.56214 0.56692 0.57348 0.58937 0.59375 0.60267 0.61899 0.65199 0.66451 0.68137 0.69167 0.77032 0.90612 0.92740 0.94256 0.95611 0.95924 0.98761 1.00843 1.02015 1.02233 1.03895 1.04136 1.05458 1.06797 1.08620 1.09521 1.10062 1.11873 1.13875 1.16704 1.17813 1.23068 1.23681 1.26077 1.28001 1.28310 1.30242 1.31010 1.31580 1.32827 1.34444 1.35374 1.36387 1.37485 1.38042 1.38634 1.39439 1.41492 1.41985 1.42379 1.43125 1.45359 1.45738 1.46479 1.48439 1.48967 1.51783 1.55107 1.56121 1.57561 1.59836 1.62633 1.63794 1.65361 1.67169 1.69614 1.73403 1.74508 1.77137 1.80092 1.84306 1.86836 1.96504 1.99080 2.00960 2.01954 2.03084 2.04456 2.05580 2.06285 2.18568 2.21644 2.25325 2.28361 2.30727 2.31958 2.35281 2.37057 2.39899 2.43656 2.45396 2.56938 2.59669 2.62247 2.64393 2.68526 2.70137 2.74085 2.74900 2.79239 2.82290 2.85506 2.87790 3.06955 3.08208 3.09183 3.12299 3.13568 3.15186 3.15528 3.16273 3.17129 3.19311 3.22266 3.27510 3.30592 3.31070 3.31760 3.32611 3.35465 3.43104 3.62737 3.67600 3.70214 3.72108 3.72277 3.77073 3.79240 3.79504 3.79779 3.81415 3.82699 3.82981 3.87652 3.88640 3.90296 3.91067 3.92699 3.94154 3.95113 3.96423 3.97603 4.08288 4.24197 4.25392 4.38530 4.63469 4.64384 4.98512 5.01003 5.02743 5.04886 5.05769 5.11429 5.34907 5.37059 5.42756 5.43868 5.47518 5.51662 5.63492 5.64626 5.64817 5.66805 5.69448 5.74107 6.28875 6.30503 6.31984 6.38828 6.39505 6.42033 6.45182 6.58531 6.61744 14.54835 49.87377 49.88445 49.90063 49.92738 49.93494 49.97045 66.81828 66.82793 66.83326 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 0.990699 -0.419697 -0.438382 -0.432904 -0.874146 0.558089 0.561399 0.369736 0.359963 0.311729 -0.739383 0.439075 -0.644725 0.301937 0.325727 0.366308 -0.761087 0.413245 -0.729445 0.353896 -0.691534 0.379498 -0.00000 -9.3619 1.5968 -1.5133 9.6169 -77.9577 -50.5328 -66.5973 -7.6606 3.6284 8.7996 -12.9284 14.4965 -1.5681 -7.6606 3.6284 8.7996 -67.9317 -6.1585 -29.3363 -16.0420 40.8825 9.0951 -13.0101 5.2424 9.4049 -9.5389 -1793.3761 -424.1595 -458.0238 -167.3908 -16.0468 1.8464 52.7614 61.2378 36.5468 -380.1661 -305.3636 -180.0522 17.3511 -16.3033 -20.4444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF48 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.59298 RMSD=3.274e-09 PG=C01 [X(B1F3H12O6)] 0 1.97822017 0.5400433226 0.0847168364 0 2.6643298273 0.7416709434 -1.112435064 0 1.8668283293 -0.8450878842 0.3544783176 0 2.5993064188 1.180948645 1.15696421 0 0.6034021368 1.1411996391 -0.0646015985 0 0.0826978435 0.7790917644 -0.8550224671 0 0.0207532293 1.0096305967 0.7743824244 0 -0.6930308121 -0.8757469816 -1.6452635639 0 -3.2301631073 -1.548323312 1.5127441761 0 -3.5973660758 1.2852604126 -0.8466961688 0 -0.8550268546 0.7526303418 1.9921178796 0 -1.4812352099 0.0364747876 1.7260249867 0 -0.4822665542 -2.2486196315 -0.5502578245 0 0.3284571969 -1.9173355881 -0.1327431069 0 -0.305062948 0.3725738651 2.6897994316 0 -1.2012004175 -1.9934550818 0.0636044955 0 -2.5381118007 -1.1314954785 0.9847055846 0 -2.9937872446 -0.6127572528 0.2801909986 0 -0.8012776729 0.0552823579 -1.9613944595 0 -0.447597912 0.0923896207 -2.8595542112 0 -3.4419846524 0.3721145137 -1.1186682318 0 -2.555407273 0.3758393595 -1.5342152395 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.9782,.54,.0847;2.6643,.7417,-1.1124;1.8668,-.8451,.3545;2.5993,1.1809,1.157;.6034,1.1412,-.0646;.0827,.7791,-.855;.0208,1.0096,.7744;-.693,-.8757,-1.6453;-3.2302,-1.5483,1.5127;-3.5974,1.2853,-.8467;-.855,.7526,1.9921;-1.4812,.0365,1.726;-.4823,-2.2486,-.5503;.3285,-1.9173,-.1327;-.3051,.3726,2.6898;-1.2012,-1.9935,.0636;-2.5381,-1.1315,.9847;-2.9938,-.6128,.2802;-.8013,.0553,-1.9614;-.4476,.0924,-2.8596;-3.442,.3721,-1.1187;-2.5554,.3758,-1.5342; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF48 water 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 46 677.1904530369 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) -0.0228799621 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394479 0.000000 1.415545 2.303399 0.000000 1.395071 2.312437 2.298985 0.000000 1.507916 2.346274 2.391069 2.340392 0.000000 2.129145 2.594703 2.698884 3.246983 1.013420 0.000000 2.127869 3.258892 2.650338 2.612404 1.029895 1.646799 0.000000 3.483228 3.764547 3.248505 4.787689 2.871812 1.991162 3.149416 0.000000 5.790319 6.846947 5.274035 6.446567 4.941435 4.690227 4.201995 4.106387 0.000000 5.701758 6.290862 5.986537 6.513393 4.275381 3.714720 3.974249 3.707132 3.705536 0.000000 3.422084 4.692999 3.555708 3.579575 2.551097 2.997705 1.521815 3.988533 3.341476 3.982836 0.000000 3.862034 5.073447 3.723953 4.276034 2.961836 3.107921 2.026974 3.580363 2.369773 3.557579 0.987837 0.000000 3.772775 4.377094 2.882134 4.916568 3.592410 3.095013 3.553012 1.768683 3.506755 4.720173 3.950965 3.376545 0.000000 2.967780 3.672385 1.937443 4.052094 3.071624 2.802286 3.079722 2.101443 3.937966 5.116487 3.611701 3.247673 0.970227 0.000000 3.468124 4.838441 3.413728 3.382073 3.000470 3.589064 2.044705 4.527869 3.692088 4.917221 0.966262 1.557307 4.171334 3.689415 0.000000 4.065437 4.879171 3.288792 5.071107 3.619266 3.190499 3.319172 2.104219 2.532753 4.161758 3.373423 2.638688 0.979184 1.544085 3.646650 0.000000 4.899110 5.913726 4.459004 5.636500 4.016877 3.728751 3.343119 3.222805 0.965145 3.211972 2.719850 1.740890 2.798317 3.175445 3.186860 1.838133 0.000000 5.107643 5.982322 4.866732 5.938755 4.016842 3.562403 3.458876 3.011647 1.565358 2.288373 3.060927 2.190834 3.110213 3.593014 3.742503 2.273016 0.986443 0.000000 3.485279 3.633496 3.645919 4.749238 2.598108 1.590400 3.011809 0.989177 4.532182 3.251693 4.014903 3.749634 2.720485 2.917445 4.688337 2.908244 3.620019 3.205945 0.000000 3.841057 3.627408 4.070066 5.157616 3.164864 2.184244 3.777060 1.572268 5.436138 3.923720 4.913312 4.700965 3.288522 3.475163 5.558250 3.669267 4.543839 4.103451 0.966001 0.000000 5.554724 6.117490 5.642272 6.506144 4.250612 3.557882 3.997577 3.064508 3.264549 0.965374 4.063759 3.471235 3.993904 4.519940 4.934035 3.466237 2.738980 1.768519 2.789965 3.474951 0.000000 4.816812 5.249513 4.961249 5.870411 3.567018 2.753818 3.516805 2.246608 3.666287 1.544476 3.932975 3.449374 3.486240 3.942011 4.786059 3.162350 2.935527 2.112243 1.833633 2.505938 0.979139 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:2.0706,-.0362,-.1018;2.6889,-1.2699,-.3019;1.6922,.1042,1.255;2.8934,1.027,-.4744;.8452,.0134,-.9792;.2005,-.753,-.8244;.3147,.8892,-.8688;-.9641,-1.6224,.5368;-3.3335,1.691,1.056;-3.2795,-.3262,-2.0519;-.4986,2.1568,-.6504;-1.2798,1.8848,-.1104;-.9619,-.696,2.0435;-.0699,-.3308,1.9327;.0117,2.7547,-.0884;-1.5616,.009,1.7239;-2.6124,1.1405,.7267;-3.0022,.5402,.0479;-.8987,-1.8319,-.4277;-.6157,-2.7528,-.499;-3.3407,-.7018,-1.1647;-2.508,-1.2016,-1.04; 1.2138103 0.5368869 0.4996464 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= 4.81D-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 -783.597658149464 -783.631421954112 -0.033763804647 -783.631581521333 -0.000159567221 -783.631741887702 -0.000160366369 -783.631751086892 -0.000009199190 -783.631751852030 -0.000000765138 -783.631751883011 -0.000000030982 -783.631751891725 -0.000000008713 -783.631751891757 -0.000000000033 -783.631751891801 -0.000000000043 -783.631751892 10 7.809540164522e+02 -3.212826667780e+03 9.710626460472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1367.600S Fri Sep 30 03:24:02 2022 -24.65024 -24.64733 -24.64690 -19.16819 -19.14322 -19.13785 -19.13382 -19.12856 -19.12339 -6.86021 -1.20419 -1.16074 -1.16021 -1.06804 -1.03301 -1.02962 -1.01660 -1.01213 -1.00347 -0.59072 -0.58244 -0.55539 -0.54768 -0.53937 -0.53856 -0.53010 -0.52304 -0.50797 -0.49774 -0.44562 -0.43666 -0.42609 -0.42140 -0.41642 -0.40433 -0.40054 -0.39743 -0.39005 -0.38170 -0.37570 -0.37181 -0.34296 -0.33826 -0.33365 -0.32781 -0.32480 -0.00491 0.02306 0.02416 0.03436 0.05408 0.06565 0.07981 0.09023 0.11172 0.11629 0.12319 0.13507 0.14468 0.14893 0.15190 0.15994 0.16235 0.17157 0.17955 0.19243 0.19561 0.19670 0.20215 0.21159 0.21720 0.22461 0.22783 0.23954 0.24095 0.24597 0.24882 0.25741 0.26179 0.26543 0.26834 0.27269 0.28073 0.28522 0.28826 0.29369 0.29831 0.30899 0.31780 0.32057 0.34064 0.36044 0.37374 0.38095 0.38620 0.39221 0.41405 0.42160 0.43592 0.45682 0.45933 0.46318 0.46523 0.47953 0.49091 0.49682 0.51455 0.51930 0.52743 0.53817 0.54015 0.55087 0.55672 0.56512 0.58329 0.59591 0.60376 0.61207 0.62089 0.62629 0.63542 0.65610 0.66807 0.67737 0.68166 0.69228 0.71495 0.72304 0.73339 0.74720 0.75981 0.79153 0.80650 0.81691 0.83118 0.84908 0.85608 0.86234 0.87653 0.89284 0.90066 0.90668 0.92299 0.93213 0.93803 0.95629 0.96957 0.97390 0.98486 0.99278 0.99788 1.00401 1.01535 1.02450 1.03238 1.04219 1.06448 1.06925 1.07323 1.09712 1.10105 1.10495 1.11478 1.12471 1.13573 1.14225 1.15417 1.17124 1.17524 1.17843 1.19116 1.21728 1.23159 1.23785 1.25047 1.26335 1.26851 1.27504 1.28768 1.29446 1.29827 1.30470 1.31963 1.32930 1.33272 1.33749 1.35349 1.35912 1.36773 1.37096 1.38788 1.39223 1.39595 1.40977 1.42667 1.43300 1.44726 1.45882 1.46483 1.48502 1.50821 1.51996 1.53178 1.53897 1.55324 1.55771 1.56960 1.58220 1.58570 1.60816 1.62153 1.62882 1.63797 1.65267 1.66205 1.66962 1.68797 1.72566 1.74181 1.76741 1.77975 1.80119 1.80358 1.83139 1.85316 1.86726 1.91441 1.92302 1.99889 2.01995 2.03683 2.04508 2.09345 2.10070 2.14475 2.15500 2.18289 2.22607 2.24754 2.27561 2.28632 2.30611 2.32916 2.37178 2.39977 2.52589 2.55221 2.59305 2.63689 2.68180 2.69361 2.73479 2.75603 2.76281 2.79122 2.81627 2.82965 2.83084 2.84687 2.89307 2.94061 2.98321 3.01435 3.05860 3.11167 3.11752 3.14332 3.19054 3.21079 3.22060 3.26227 3.26945 3.28256 3.28995 3.31677 3.32607 3.35055 3.35656 3.37791 3.41864 3.43263 3.44365 3.46874 3.47595 3.48098 3.48694 3.49190 3.51419 3.52929 3.54863 3.56311 3.57739 3.59700 3.61774 3.65418 3.67841 3.78076 3.79228 3.81392 3.84009 3.86174 3.88778 4.01376 4.03961 4.04240 4.06398 4.09660 4.12772 4.15203 4.16855 4.18786 4.19664 4.23558 4.24447 4.28404 4.32512 4.34360 4.37255 4.38840 4.40275 4.42729 4.61589 4.62343 4.63023 4.64064 4.64197 4.64414 4.65046 4.66157 4.67481 4.69711 4.70308 4.73411 4.75457 4.76163 4.78989 4.79694 4.81390 4.84639 4.85440 4.86545 4.87400 4.88805 4.89812 4.93839 4.94833 4.96837 4.99157 5.03360 5.04127 5.04828 5.07617 5.09669 5.12514 5.14278 5.16843 5.19612 5.20447 5.22725 5.23896 5.25762 5.26470 5.28441 5.28688 5.29472 5.30912 5.31882 5.34819 5.35158 5.35866 5.36771 5.39311 5.40123 5.43233 5.44367 5.45825 5.46262 5.48763 5.50172 5.54089 5.55296 5.58442 5.59227 5.60812 5.61500 5.63204 5.66702 5.68338 5.70284 5.71649 5.73997 5.75199 5.77454 5.78923 5.80750 5.83448 5.86844 5.87296 5.88245 5.95264 6.07742 6.35592 6.37688 6.44055 6.46985 6.50378 6.57752 6.64051 6.64466 6.64674 6.64960 6.67315 6.69393 6.73537 6.74164 6.74909 6.78932 6.86824 6.90042 6.91646 6.93297 6.94082 6.94673 6.98560 6.99112 7.00187 7.02035 7.03900 7.05087 7.06790 7.09752 7.14126 7.16480 7.16792 7.22248 7.34178 7.35486 7.39963 7.42352 7.42785 7.64325 8.01882 8.02756 14.36352 14.36907 14.38019 14.38618 14.39986 14.40255 14.41962 14.42457 14.42916 14.44655 14.44914 14.45536 14.46081 14.48997 14.49276 14.49724 14.51856 14.57684 14.66729 14.67946 14.68473 14.69419 14.72764 14.78211 14.95982 15.03640 15.04434 15.05738 15.06966 15.08528 15.97450 19.31687 19.33041 19.35271 19.35552 19.36332 19.37474 19.38796 19.40196 19.43996 19.44620 19.47175 19.53096 19.57416 19.59912 19.61621 50.00558 50.01965 50.04138 50.05491 50.07527 50.09973 66.98428 67.06657 67.07073 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 1.221551 -0.446793 -0.500566 -0.429443 -1.047239 0.589972 0.640687 0.442047 0.314017 0.286312 -0.816740 0.506199 -0.757304 0.328855 0.301249 0.407888 -0.750782 0.459283 -0.741058 0.300704 -0.745029 0.436189 -0.00000 -9.3836 1.5267 -1.4998 9.6246 -77.0088 -50.2342 -65.9366 -7.3384 3.4673 8.4052 -12.6156 14.1590 -1.5434 -7.3384 3.4673 8.4052 -69.7173 -6.1399 -28.3088 -15.9633 39.6760 9.1220 -12.9691 4.9902 9.1389 -9.1619 -1773.1711 -424.3213 -454.1281 -161.9844 -14.5699 2.2998 51.0480 59.0354 33.4234 -378.2310 -304.1231 -178.0155 17.3153 -16.5000 -20.0901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF48water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6317519 RMSD=2.745e-09 Dipole=-3.7764041,-0.1410351,0.2391901 Quadrupole=-7.0312822,-3.883962,10.9152442,-3.817388,-5.4998584,-6.2339149 PG=C01 [X(B1F3H12O6)] 0 1.97822017 0.5400433226 0.0847168364 0 2.6643298273 0.7416709434 -1.112435064 0 1.8668283293 -0.8450878842 0.3544783176 0 2.5993064188 1.180948645 1.15696421 0 0.6034021368 1.1411996391 -0.0646015985 0 0.0826978435 0.7790917644 -0.8550224671 0 0.0207532293 1.0096305967 0.7743824244 0 -0.6930308121 -0.8757469816 -1.6452635639 0 -3.2301631073 -1.548323312 1.5127441761 0 -3.5973660758 1.2852604126 -0.8466961688 0 -0.8550268546 0.7526303418 1.9921178796 0 -1.4812352099 0.0364747876 1.7260249867 0 -0.4822665542 -2.2486196315 -0.5502578245 0 0.3284571969 -1.9173355881 -0.1327431069 0 -0.305062948 0.3725738651 2.6897994316 0 -1.2012004175 -1.9934550818 0.0636044955 0 -2.5381118007 -1.1314954785 0.9847055846 0 -2.9937872446 -0.6127572528 0.2801909986 0 -0.8012776729 0.0552823579 -1.9613944595 0 -0.447597912 0.0923896207 -2.8595542112 0 -3.4419846524 0.3721145137 -1.1186682318 0 -2.555407273 0.3758393595 -1.5342152395