Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization 9-agua-BF3/ CONF50 water EM64L-G16RevC.01 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.365,-1.0674,1.222;-.0757,-.7626,-.0896;-.4716,-2.0721,1.7592;1.698,-1.5657,1.1456;.405,-.0051,2.937;-1.1692,1.1831,1.4523;-.0027,.6818,-2.7257;-.7992,2.5486,.019;-3.3292,-2.7566,.4437;-2.2794,1.2277,.3604;-1.8558,-2.3044,.5665;-1.4715,.8534,-2.2104;4.2217,-.4461,-.6405;2.8666,-.8619,.0024;-2.7914,-.7178,-.7597;-3.7582,.3064,-1.431;2.5569,1.341,.082;1.5013,1.3595,1.2124;.7946,2.5507,-.2629;-.2975,2.2686,-1.5139;2.0395,-.4056,-2.2217;.7288,-1.0472,-1.8217;.3016,.1657,1.9957;-1.7541,1.7933,.9599;-2.6353,-2.2753,-.0158;-.7123,1.3506,-2.5721;3.281,-.2437,-.6308;-2.8624,.21,-1.0921;1.9548,1.937,.5653;-.0949,2.8547,-.6654;1.1642,-.6258,-2.5777; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6127298/Gau-111056.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6127298/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #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 9-agua-BF3/ CONF50 water 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 11 14 23 23 24 26 31 24 30 25 24 28 25 26 27 27 25 28 28 27 29 23 29 29 30 26 30 31 31 1.4169 1.4134 1.4251 1.4571 1.9309 1.842 1.7798 0.9623 1.8691 0.9783 0.9871 1.7589 1.5387 1.0286 0.9615 0.9773 1.8669 0.9734 0.9769 0.9623 0.9772 1.733 0.9882 0.9626 1.8824 0.9753 1.8649 0.9787 1.5519 1.0226 1.461 1.051 0.9702 0.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 23 24 4 27 23 2 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 4 6 10 14 17 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 11 14 24 28 27 29 29 31 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 17 15 16 16 18 19 19 19 20 20 21 22 22 108.7001 108.4545 107.211 108.9951 111.9623 111.4114 131.9951 106.7597 120.6859 163.0122 163.8499 160.8732 159.9674 162.4576 145.3982 111.3757 109.9101 106.9017 117.7478 117.0887 92.0437 104.0602 105.6136 104.0381 106.0841 126.1615 110.8438 105.7514 109.5308 105.7978 106.7385 123.8424 97.1304 103.1642 120.6599 106.2195 104.6634 116.0233 103.8663 104.1957 103.8453 108.6465 117.4313 95.2126 102.582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 26 24 3 25 29 26 26 24 3 25 29 26 7 8 11 15 19 20 7 8 11 15 19 20 31 30 25 28 30 30 31 30 25 28 30 30 5 2 7 2 2 1 5 2 7 2 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.9655 177.4619 177.7097 172.2893 174.6974 175.484 178.7526 189.5186 185.5316 170.6023 186.2083 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 10 10 9 9 11 11 7 7 12 12 12 12 20 20 28 28 24 24 4 4 29 29 27 27 29 29 29 23 23 17 17 18 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 6 6 6 6 6 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 10 10 10 14 14 17 17 17 17 18 18 18 18 18 29 29 29 29 22 22 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 22 25 25 14 23 23 23 24 24 30 30 30 30 28 28 28 28 30 30 30 30 31 31 31 31 24 24 28 28 27 27 27 27 29 29 23 23 23 29 29 30 30 30 30 31 31 22 22 22 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 31 9 15 27 1 5 18 8 10 19 20 19 20 10 16 10 16 8 19 8 19 21 22 21 22 6 8 15 16 13 17 13 14 18 19 1 5 6 17 19 8 20 8 20 7 21 -112.4005 5.9727 126.388 -7.8189 -125.8504 110.4313 38.6625 156.8486 -79.1068 167.7747 35.4352 -63.1741 48.6427 -83.6968 177.6939 -73.7082 153.9523 55.3431 -107.2825 -164.156 -27.3806 15.1636 -81.829 149.2267 26.9752 -13.3629 95.8833 -12.6089 98.5363 -121.238 -10.0928 92.1542 -34.5428 -35.938 -162.6351 -111.475 -2.7515 0.7529 109.4764 -133.5536 -29.2549 -24.1678 80.131 -85.6782 23.5839 107.1145 -134.7132 159.0564 30.4692 -138.7042 -23.0249 22.6376 -91.155 58.8668 -175.451 -52.6632 -84.6248 37.4964 125.9455 18.4102 13.7469 -93.7885 -47.0536 72.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1119.7238338912 31 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 56 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00027 0.00069 0.00188 0.00229 0.00365 0.00562 0.00677 0.00723 0.00828 0.00891 0.01029 0.01208 0.01328 0.01344 0.01472 0.01746 0.01888 0.02198 0.02686 0.02770 0.03019 0.03133 0.03448 0.03615 0.03956 0.04032 0.04445 0.04653 0.04817 0.04952 0.05548 0.05656 0.05821 0.05890 0.06130 0.06300 0.06604 0.06993 0.07297 0.07475 0.07531 0.07829 0.08481 0.08661 0.08925 0.09297 0.09751 0.10036 0.10332 0.10611 0.10721 0.11497 0.11662 0.12018 0.12948 0.13152 0.14599 0.15292 0.15970 0.16305 0.17203 0.18738 0.25586 0.28986 0.36786 0.37505 0.39070 0.40194 0.41630 0.43208 0.46385 0.47165 0.48702 0.49504 0.49708 0.50266 0.50772 0.51106 0.52054 0.53148 0.53688 0.54809 0.54968 0.55251 0.56338 0.62871 -5.22103807e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.67066 2.70228 2.70549 2.72597 3.81544 3.59049 3.62165 1.82306 3.48106 1.85426 1.85867 3.43047 2.93036 1.94226 1.82458 1.85777 3.42176 1.83675 1.85422 1.82460 1.83892 3.36003 1.86220 1.82435 3.46317 1.85212 3.44928 1.85713 2.90804 1.94437 2.89500 1.94865 1.84731 1.83100 1.88686 1.89021 1.89035 1.87624 1.95851 1.95938 2.41191 1.87289 1.99770 2.91608 2.94027 2.78582 2.87305 2.91781 2.44186 1.96160 1.96549 1.89369 2.06172 1.95902 1.58416 1.73462 1.83055 1.73493 1.83307 1.94331 1.85947 1.83680 1.86176 1.75952 1.84815 2.10797 1.66670 1.79187 2.04710 1.84626 1.80867 1.91326 1.72568 1.80979 1.81058 1.88359 1.90859 1.57677 1.78163 3.02945 2.96260 3.07360 3.09409 3.05406 3.07140 3.07106 3.13434 3.15960 3.20258 2.97738 3.27791 -1.91251 0.11545 2.24458 -0.27831 -2.31534 1.80522 0.68856 2.72339 -1.39770 3.01019 0.62985 -1.09621 0.92870 -1.45163 3.10549 -1.18682 2.71602 0.98996 -1.62448 -2.50624 -0.44748 0.21910 -1.45450 2.49557 0.47315 -0.19848 1.58930 -0.24855 1.68033 -2.09854 -0.16965 1.40145 -0.74446 -0.57405 -2.71997 -1.89144 -0.00606 0.00580 1.89119 -2.10898 -0.32853 -0.28373 1.49672 -1.40060 0.38696 1.92442 -2.34387 2.81744 0.64998 -2.39922 -0.44136 0.23907 -1.58954 0.95721 3.13552 -1.03603 -1.24729 0.72151 2.14840 0.26992 0.28339 -1.59509 -1.01617 0.90175 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 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-0.00055 0.00046 0.00036 -0.00045 -0.00062 0.00024 0.00040 -0.00026 -0.00022 -0.00053 -0.00038 -0.00043 0.00040 0.00057 -0.00027 -0.00023 -0.00016 -0.00012 -0.00006 0.00014 2.67065 2.70223 2.70551 2.72600 3.81507 3.59054 3.62167 1.82306 3.48141 1.85423 1.85864 3.43082 2.93037 1.94227 1.82457 1.85777 3.42190 1.83675 1.85420 1.82460 1.83892 3.36015 1.86218 1.82435 3.46311 1.85212 3.44932 1.85713 2.90809 1.94437 2.89516 1.94862 1.84732 1.83102 1.88692 1.89025 1.89027 1.87621 1.95852 1.95938 2.41178 1.87287 1.99779 2.91611 2.94034 2.78563 2.87331 2.91781 2.44236 1.96166 1.96542 1.89370 2.06168 1.95910 1.58410 1.73462 1.83053 1.73495 1.83310 1.94354 1.85953 1.83683 1.86185 1.75964 1.84816 2.10806 1.66687 1.79172 2.04703 1.84628 1.80854 1.91347 1.72563 1.80982 1.81055 1.88347 1.90885 1.57650 1.78160 3.02932 2.96257 3.07329 3.09398 3.05410 3.07139 3.07111 3.13439 3.15919 3.20218 2.97747 3.27790 -1.91264 0.11534 2.24445 -0.27817 -2.31525 1.80532 0.68847 2.72338 -1.39772 3.01016 0.62989 -1.09608 0.92864 -1.45163 3.10558 -1.18685 2.71606 0.99009 -1.62446 -2.50726 -0.44805 0.21953 -1.45452 2.49557 0.47311 -0.19850 1.58930 -0.24845 1.68030 -2.09841 -0.16967 1.40252 -0.74337 -0.57324 -2.71913 -1.89151 -0.00615 0.00583 1.89119 -2.10928 -0.32896 -0.28389 1.49643 -1.40114 0.38641 1.92489 -2.34352 2.81698 0.64936 -2.39897 -0.44096 0.23881 -1.58976 0.95668 3.13514 -1.03646 -1.24689 0.72208 2.14813 0.26969 0.28323 -1.59521 -1.01623 0.90189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001721 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.497285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 11 14 23 23 24 26 31 24 30 25 24 28 25 26 27 27 25 28 28 27 29 23 29 29 30 26 30 31 31 1.4133 1.43 1.4317 1.4425 2.019 1.9 1.9165 0.9647 1.8421 0.9812 0.9836 1.8153 1.5507 1.0278 0.9655 0.9831 1.8107 0.972 0.9812 0.9655 0.9731 1.7781 0.9854 0.9654 1.8326 0.9801 1.8253 0.9828 1.5389 1.0289 1.532 1.0312 0.9776 0.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 23 24 4 27 23 2 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 4 6 10 14 17 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 11 14 24 28 27 29 29 31 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 17 15 16 16 18 19 19 19 20 20 21 22 22 108.1089 108.3011 108.3088 107.5006 112.2144 112.2642 138.1922 107.3087 114.4597 167.0789 168.4649 159.6157 164.6134 167.1782 139.9081 112.3915 112.6144 108.5002 118.1277 112.2435 90.7657 99.3863 104.8826 99.4041 105.027 111.3436 106.5397 105.2412 106.6709 100.8128 105.8912 120.7776 95.4951 102.6666 117.29 105.7827 103.6291 109.6218 98.8743 103.6935 103.7389 107.922 109.3541 90.342 102.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 26 24 3 25 29 26 26 24 3 25 29 7 8 11 15 19 20 7 8 11 15 19 31 30 25 28 30 30 31 30 25 28 30 5 2 7 2 2 1 5 2 7 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7446 176.1041 177.2785 174.9845 175.9784 175.959 179.5842 181.0316 183.4945 170.5916 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 10 10 9 9 11 11 7 7 12 12 12 12 20 20 28 28 24 24 4 4 29 29 27 27 29 29 29 23 23 17 17 18 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 6 6 6 6 6 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 10 10 10 14 14 17 17 17 17 18 18 18 18 18 29 29 29 29 22 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 22 25 25 14 23 23 23 24 24 30 30 30 30 28 28 28 28 30 30 30 30 31 31 31 31 24 24 28 28 27 27 27 27 29 29 23 23 23 29 29 30 30 30 30 31 22 22 22 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 31 9 15 27 1 5 18 8 10 19 20 19 20 10 16 10 16 8 19 8 19 21 22 21 22 6 8 15 16 13 17 13 14 18 19 1 5 6 17 19 8 20 8 20 7 -109.5789 6.6145 128.6051 -15.946 -132.659 103.4313 39.4514 156.0385 -80.0822 172.4709 36.0877 -62.8084 53.2107 -83.1726 177.9313 -68.0 155.6167 56.7206 -93.0756 -143.5971 -25.6386 12.5537 -83.3369 142.9853 27.1097 -11.3722 91.0605 -14.2411 96.2758 -120.2373 -9.7204 80.2974 -42.6547 -32.8908 -155.8429 -108.3718 -0.3471 0.3323 108.357 -120.8355 -18.8235 -16.2564 85.7556 -80.2482 22.1711 110.2613 -134.2941 161.4273 37.2411 -137.4649 -25.2881 13.6975 -91.074 54.844 179.6522 -59.3602 -71.4645 41.3397 123.0941 15.4654 16.2369 -91.3918 -58.2222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0354354957 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416901 0.000000 1.413440 2.299917 0.000000 1.425115 2.305851 2.310852 0.000000 2.017764 3.156825 2.535386 2.704878 0.000000 2.733433 2.712719 3.343217 3.983796 2.468680 0.000000 4.333563 3.006772 5.283785 4.788628 5.718811 4.366665 0.000000 3.984779 3.391069 4.948403 4.942948 4.060359 2.013935 3.413620 0.000000 4.136003 3.853001 3.219508 5.213833 5.266116 4.604787 5.738781 5.892943 0.000000 3.605968 3.003308 4.014187 4.923344 3.919832 1.557829 3.873640 2.013029 4.121146 0.000000 2.625280 2.444651 1.841956 3.675719 4.002251 3.663186 4.815591 4.996819 1.546105 3.563408 0.000000 4.340935 3.009505 5.031484 5.211556 5.545653 3.689913 1.565978 2.880304 4.850481 2.720594 4.222567 0.000000 4.327697 4.344151 5.516270 3.288261 5.249756 6.007958 4.844181 5.883227 7.970602 6.787286 6.468880 6.046953 0.000000 2.790624 2.945451 3.961587 1.779823 3.924995 4.751001 4.249564 5.007023 6.494043 5.565602 4.969916 5.163116 1.556457 0.000000 3.743336 2.797466 3.682477 4.950145 4.938752 3.337406 3.687927 3.904512 2.427762 2.302622 2.269637 2.513006 7.019368 5.710902 0.000000 5.091827 4.062314 5.161045 6.317723 6.042263 3.973011 3.990083 3.985686 3.616688 2.498927 3.798038 2.477008 8.054170 6.878032 1.560242 0.000000 3.450254 3.374193 4.861433 3.212094 3.820135 3.973182 3.856089 3.567286 7.181024 4.845582 5.744172 4.660552 2.546991 2.226027 5.792351 6.575677 0.000000 2.679770 2.947110 3.995880 2.932558 2.457309 2.687013 4.269627 2.851347 6.392712 3.877698 5.011152 4.561665 3.754179 2.874555 5.160578 5.979812 1.546715 0.000000 3.934441 3.430024 5.202079 4.443425 4.113736 2.944223 3.192792 1.618522 6.758101 3.404100 5.593220 3.436410 4.568132 4.001166 4.877431 5.208553 2.165139 2.023469 0.000000 4.365036 3.356495 5.439247 5.075145 5.047210 3.276685 2.018231 1.637052 6.186779 2.919619 5.260118 1.966275 5.343758 4.702267 3.963224 3.979110 3.399285 3.390391 1.684477 0.000000 3.885988 3.024441 4.992982 3.577852 5.426254 5.130089 2.367943 4.669733 6.438490 5.290306 5.152889 3.729890 2.695189 2.416386 5.056867 5.894485 2.936928 3.898487 3.758512 3.621344 0.000000 3.065476 1.930929 3.913363 3.164369 4.882259 4.392698 2.083703 4.318900 4.951978 4.357289 3.736894 2.933350 3.735885 2.816334 3.691636 4.702992 3.559396 3.948984 3.921571 3.484625 1.513044 0.000000 1.457118 2.313567 2.379397 2.381237 0.962305 1.869097 4.759250 3.285907 4.912367 3.234736 3.577534 4.616027 4.763476 3.407119 4.235518 5.314472 3.182696 1.864915 3.321422 4.135017 4.597041 4.028164 0.000000 3.569764 3.232786 4.150324 4.820205 3.435894 0.978263 4.229199 1.538690 4.842408 0.977330 4.117821 3.318704 6.579213 5.414609 3.215412 3.455906 4.422639 3.293841 2.926512 2.909827 5.417451 4.687261 2.819201 0.000000 3.463110 2.974047 2.806025 4.542035 4.807984 4.033009 4.797738 5.161635 0.961454 3.541065 0.973389 3.994847 7.124227 5.680548 1.733004 3.150959 6.328154 5.641923 5.925764 5.325065 5.496787 4.010830 4.316246 4.275717 0.000000 4.626319 3.321662 5.525654 5.304305 5.782470 4.053731 0.987080 2.856016 5.728186 3.327196 4.951465 0.976938 5.594963 4.932740 3.447544 3.416100 4.210959 4.384328 3.007279 1.461046 3.283194 2.896401 4.826651 3.708925 4.835187 0.000000 3.551682 3.439458 4.810096 2.721984 4.588844 5.116555 4.003503 4.986689 7.152931 5.836539 5.662772 5.126873 0.962276 0.977209 6.092240 7.105841 1.882441 3.022396 3.758422 4.460639 2.024500 2.928737 3.992836 5.659654 6.285551 4.717718 0.000000 4.171738 3.117125 4.365105 5.381258 5.191955 3.207475 3.327021 3.310671 3.373046 1.866905 3.175910 1.897121 7.128744 5.930306 0.988158 0.962570 5.659179 5.066911 4.420399 3.315776 5.067873 3.874253 4.421234 2.818806 2.717828 2.848532 6.177385 0.000000 3.461951 3.440881 4.835843 3.559663 3.434919 3.333858 4.029634 2.873520 7.068616 4.298078 5.701780 4.540725 3.503046 2.997010 5.597342 6.267552 0.975287 0.978716 1.551938 3.083199 3.641724 4.013210 2.813622 3.732624 6.256977 4.159413 2.818591 5.379122 0.000000 4.376820 3.662838 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4.883067 0.000000 3.557709 3.347227 4.850006 2.848905 4.573345 5.027634 3.814276 4.850017 7.194732 5.712811 5.746303 4.958792 0.965537 0.973113 6.025472 6.972112 1.832631 3.019664 3.607826 4.255748 1.877177 2.974751 3.976600 5.601287 6.332479 4.547854 0.000000 4.178821 3.173138 4.396538 5.421159 5.158184 3.157484 3.272871 3.241811 3.240125 1.810716 3.157685 1.851494 6.997010 5.876764 0.985433 0.965406 5.560995 4.977049 4.367688 3.283637 4.992138 3.894057 4.354722 2.780909 2.761627 2.819297 6.039379 0.000000 3.475780 3.510888 4.859928 3.608813 3.338980 3.304012 4.077936 2.875791 7.014300 4.286521 5.759961 4.551144 3.431844 2.965097 5.614374 6.237097 0.980101 0.982751 1.538870 3.070285 3.682924 4.265800 2.792058 3.759800 6.341762 4.234117 2.789749 5.364531 0.000000 4.362854 3.720136 5.504136 5.126876 4.537426 2.851931 3.010330 1.027799 6.406845 2.866216 5.572979 2.851802 5.243081 4.692664 4.441109 4.450865 3.064168 2.816502 1.028914 1.031181 4.168192 4.292215 3.744252 2.568569 5.789136 2.555935 4.417342 3.795887 2.557310 0.000000 3.985518 2.829935 4.927842 3.997244 5.663574 5.081606 1.815325 4.662336 5.952576 4.966280 4.820112 3.132750 3.506650 3.067512 4.452853 5.218107 3.672694 4.403699 4.080367 3.523524 0.977552 0.968922 4.785325 5.334096 4.994322 2.793309 2.819423 4.434935 4.310561 4.288390 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1061,-1.7011,-.3402;.185,-.6391,.5456;.9558,-2.655,-.2547;-1.3021,-2.3467,.1096;-.3299,-1.8451,-2.3405;.9205,.232,-1.9916;-.2482,2.0596,1.7294;.2335,2.0399,-1.6404;3.9466,-1.6171,.6231;1.9421,1.1458,-1.2527;2.4199,-1.7961,.5989;1.1439,2.2036,1.0374;-4.029,-.5739,1.1628;-2.6507,-1.1524,.7638;2.8504,.4176,.6649;3.4949,1.8194,.4645;-2.7293,.4584,-.6667;-1.6603,-.0047,-1.6782;-1.337,1.878,-1.2894;-.2974,2.636,-.2312;-1.9489,.5219,2.1422;-.5056,.0929,2.296;-.2451,-1.1575,-1.6691;1.3865,1.0926,-2.062;3.1328,-1.2987,1.0337;.2935,2.6712,1.1818;-3.1231,-.3211,.9445;2.6559,1.3464,.3993;-2.3141,.7113,-1.5177;-.558,2.5472,-1.2249;-1.1325,.7531,2.6276; 0.4881703 0.4623190 0.3718826 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 4.71966063e-01 -8.40599643e-01 -3.31652422e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.000244647 0.015272321 0.001418680 0.000783390 -0.002924594 -0.000039380 -0.000391795 -0.005071378 0.001436015 0.000119025 -0.005118961 0.001640392 0.000654176 0.000436768 0.002568150 0.002601832 -0.000862761 -0.000824505 -0.000709294 0.001036251 0.003379704 0.001807462 -0.002288117 -0.001770855 -0.002366840 -0.000928165 0.002188076 0.000161714 -0.001462951 -0.003186969 -0.003143750 0.000303319 -0.000119516 -0.001916120 -0.000604579 0.003189318 0.002190722 -0.001119589 0.000830396 0.002439763 0.002992036 -0.002652152 -0.002178627 0.003503235 -0.000098821 -0.002282094 -0.000321269 -0.000504231 -0.000119540 -0.003189487 -0.001433271 -0.002428814 -0.001238072 -0.000729053 -0.001757478 -0.002732277 -0.000695118 0.001297883 -0.000226545 0.004554011 0.002033233 0.001306328 0.002714412 -0.000999986 0.000937207 0.001202583 -0.000627798 -0.004469751 -0.003882635 -0.003407012 0.003142245 0.004474252 0.004483356 -0.001299498 -0.002686302 0.000717497 0.000628192 -0.006928049 -0.003283053 0.000867406 -0.001133971 0.004196728 -0.000875920 0.000407270 0.003142871 0.004411417 0.002366486 -0.001016001 0.002889441 -0.001347693 0.000243198 -0.002992252 -0.004337222 0.015272321 0.002879020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04226597956 -1013.04226638288 -0.000000403320 -1013.04226638443 -0.000000001549 -1013.04226638703 -0.000000002608 -1013.04226638715 -0.000000000116 -1013.04226639 5 1.009729255591e+03 -4.630876966306e+03 1.493142332982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT48394.100S Fri Mar 15 01:04:40 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.886646 -0.433846 -0.388938 -0.451953 0.328222 0.336279 0.387890 0.418285 0.337442 0.347987 0.326707 0.354028 0.354624 0.329495 0.431651 0.348826 0.376411 0.349856 0.453908 0.496371 0.348931 0.293528 -0.767553 -0.633356 -0.688614 -0.695764 -0.712442 -0.775717 -0.698720 -0.626117 -0.634065 -0.00000 -24.64461 -24.64316 -24.64183 -19.17083 -19.13968 -19.13267 -19.13128 -19.12699 -19.12651 -19.12595 -19.12279 -19.12229 -6.85453 -1.19801 -1.15435 -1.15314 -1.07663 -1.03044 -1.02718 -1.02093 -1.01789 -1.01385 -1.00995 -1.00441 -1.00004 -0.57671 -0.57038 -0.55753 -0.55061 -0.54269 -0.54093 -0.53724 -0.53474 -0.53064 -0.52498 -0.52208 -0.50223 -0.49434 -0.44322 -0.43433 -0.42925 -0.42442 -0.42132 -0.41633 -0.41154 -0.40728 -0.40242 -0.39501 -0.38799 -0.38314 -0.38170 -0.37019 -0.35966 -0.33630 -0.33423 -0.33107 -0.32931 -0.32784 -0.32577 -0.32179 -0.32050 -0.00567 0.01803 0.02420 0.03027 0.06404 0.06728 0.07713 0.08185 0.08744 0.10903 0.11395 0.12317 0.12455 0.12893 0.13171 0.14074 0.14301 0.15736 0.15757 0.16339 0.16682 0.17195 0.18024 0.18191 0.18857 0.19741 0.19884 0.20668 0.20755 0.21368 0.22094 0.22383 0.22796 0.23110 0.23777 0.24084 0.24390 0.24553 0.25660 0.25796 0.26107 0.26799 0.27070 0.28005 0.28154 0.28337 0.29194 0.29334 0.29764 0.30246 0.30276 0.30528 0.31796 0.32439 0.33031 0.33524 0.35797 0.36932 0.37801 0.38546 0.40087 0.41314 0.42512 0.44275 0.44754 0.45800 0.46906 0.47778 0.48225 0.49578 0.49896 0.50880 0.51169 0.52238 0.52640 0.52955 0.53382 0.54737 0.55604 0.57157 0.58769 0.59477 0.60425 0.60863 0.61288 0.61635 0.62760 0.63588 0.65247 0.65614 0.66644 0.67602 0.69333 0.69987 0.70534 0.78290 0.93997 0.95281 0.96276 0.96771 0.97390 0.97915 0.98613 0.99865 1.00030 1.01637 1.01663 1.02782 1.03999 1.04311 1.05399 1.06010 1.06582 1.06756 1.08244 1.08669 1.09304 1.09789 1.10671 1.11178 1.12087 1.13808 1.14507 1.16700 1.20059 1.21631 1.23698 1.25645 1.25943 1.27483 1.28438 1.29088 1.29539 1.31614 1.32773 1.33708 1.34685 1.35845 1.36397 1.37384 1.37671 1.38194 1.39680 1.40473 1.40755 1.42476 1.43606 1.44765 1.47131 1.47699 1.48797 1.50585 1.50764 1.51816 1.52512 1.54015 1.55952 1.56471 1.57360 1.59049 1.59527 1.60240 1.61668 1.62858 1.62990 1.65341 1.66524 1.67058 1.68857 1.69947 1.70384 1.72512 1.73702 1.75833 1.76201 1.79197 1.79669 1.81505 1.82226 1.86624 1.88556 1.95869 2.01237 2.02999 2.03818 2.05695 2.08178 2.12777 2.14471 2.15571 2.21910 2.22528 2.23227 2.24429 2.27658 2.29773 2.30370 2.31485 2.33193 2.34377 2.36574 2.39855 2.42436 2.46558 2.48620 2.51630 2.55623 2.56216 2.59841 2.63190 2.67943 2.68905 2.70445 2.71309 2.72214 2.73052 2.76015 2.77194 2.79909 2.82502 2.84155 2.86925 2.88485 2.95127 3.06282 3.08168 3.08473 3.09635 3.10151 3.10913 3.12533 3.13167 3.13319 3.13521 3.14287 3.15181 3.15527 3.15950 3.17045 3.19217 3.23810 3.29861 3.31178 3.31514 3.31652 3.32108 3.33652 3.34168 3.36728 3.36918 3.47860 3.53344 3.66720 3.66971 3.69333 3.70062 3.71473 3.72107 3.73919 3.78962 3.80952 3.82277 3.83125 3.83947 3.85307 3.87789 3.88309 3.90016 3.90496 3.90917 3.91629 3.92087 3.92502 3.93891 3.95022 3.96059 3.97013 3.97455 4.09927 4.21960 4.24071 4.36359 4.64746 4.69358 4.98070 4.99872 5.01008 5.02555 5.03194 5.03284 5.04550 5.12205 5.24313 5.34827 5.38185 5.39545 5.41152 5.43860 5.44535 5.49166 5.49965 5.57427 5.62978 5.63403 5.65234 5.67253 5.67655 5.68819 5.73195 5.73804 5.77841 6.34435 6.36413 6.41220 6.42313 6.47886 6.51573 6.57302 6.64221 6.65313 14.56413 49.87831 49.89519 49.91050 49.91302 49.91993 49.92907 49.94505 49.96150 49.99290 66.83580 66.84859 66.86968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.900791 -0.441029 -0.419247 -0.462601 0.331548 0.347447 0.397241 0.431454 0.322566 0.372607 0.324087 0.376973 0.358904 0.324052 0.430767 0.348611 0.391727 0.366795 0.482208 0.507717 0.373134 0.296975 -0.755831 -0.674403 -0.665526 -0.750259 -0.690564 -0.776981 -0.736728 -0.652882 -0.659557 -0.00000 5.15061582e-01 -3.90620393e-01 -8.50985803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3092 -0.9929 -2.1630 2.7163 -49.1731 -97.0580 -97.5896 7.0391 -3.6822 3.7487 32.1004 -15.7844 -16.3160 7.0391 -3.6822 3.7487 36.6688 -15.7617 -32.3554 16.6688 -15.3841 38.9556 -6.6899 -43.3813 -15.7612 9.4554 -877.9164 -1656.0241 -1106.9746 80.1299 -124.5876 18.6622 -4.8578 39.9952 30.4473 -420.0301 -503.0268 -423.9627 22.4944 -3.5772 32.4844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0422664 6.129E-9 1.027E-5 24.5350422,-15.1967008,-9.3383414,3.0301473,0.1826724,-0.7770139 C01 [X(B1F3H18O9)] -0.5206374 0.0857058 0.9293227 -0.000016560 -0.000010261 0.000017388 -0.000004755 0.000006669 -0.000004487 0.000011765 0.000009034 -0.000004827 0.000001599 -0.000003270 0.000018805 -0.000004809 0.000000523 -0.000000095 -0.000029571 0.000006449 -0.000025155 -0.000015347 0.000005676 -0.000007395 -0.000015267 -0.000009322 0.000006527 0.000004412 -0.000003013 -0.000005585 0.000016608 0.000002514 0.000022335 0.000001847 -0.000004162 0.000007030 0.000006006 -0.000006010 -0.000009610 -0.000000413 0.000005205 0.000003956 0.000011265 -0.000001154 -0.000016752 -0.000000695 0.000006489 0.000001737 0.000004513 -0.000003482 0.000001647 -0.000000225 -0.000006457 0.000009097 -0.000014373 0.000011735 -0.000003690 -0.000005156 0.000000825 -0.000001315 0.000000552 0.000006475 0.000010352 0.000002923 -0.000008950 0.000000793 0.000006447 0.000004792 0.000003534 0.000019891 0.000009173 0.000009165 0.000000442 0.000001792 -0.000010088 0.000013227 -0.000004023 0.000008703 0.000003278 -0.000018214 0.000003232 -0.000001829 0.000017350 0.000010269 -0.000017459 -0.000024559 -0.000021944 0.000003224 0.000002040 -0.000014968 0.000001912 0.000005066 -0.000010313 0.000016548 0.000001069 0.000001653 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3948,-1.096,1.2294;.0033,-.8601,-.1079;-.4458,-2.1218,1.7642;1.7357,-1.5977,1.2234;.4191,.0238,2.9079;-1.1638,1.152,1.4175;.0335,.6299,-2.6869;-.8058,2.4991,.0316;-3.4651,-2.4978,.525;-2.2549,1.1979,.3075;-1.9449,-2.2842,.6082;-1.4281,.8421,-2.1806;4.1666,-.2406,-.7607;2.8911,-.759,-.0551;-2.7864,-.7012,-.7616;-3.7087,.3618,-1.4248;2.4968,1.3532,.1185;1.4325,1.3548,1.2355;.7953,2.514,-.1966;-.2477,2.2465,-1.4677;2.0351,-.4301,-2.1419;.7285,-1.1735,-1.966;.2776,.1417,1.9609;-1.7927,1.7579,.9703;-2.6881,-2.3131,-.0176;-.6738,1.308,-2.6011;3.2104,-.1162,-.7122;-2.8064,.2193,-1.1127;1.9486,1.9602,.6586;-.0866,2.8224,-.6276;1.2483,-.7184,-2.6453; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization 9-agua-BF3/ CONF50 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3948,-1.096,1.2294;.0033,-.8601,-.1079;-.4458,-2.1218,1.7642;1.7357,-1.5977,1.2234;.4191,.0238,2.9079;-1.1638,1.152,1.4175;.0335,.6299,-2.6869;-.8058,2.4991,.0316;-3.4651,-2.4978,.525;-2.2549,1.1979,.3075;-1.9449,-2.2842,.6082;-1.4281,.8421,-2.1806;4.1666,-.2406,-.7607;2.8911,-.759,-.0551;-2.7864,-.7012,-.7616;-3.7087,.3618,-1.4248;2.4968,1.3532,.1185;1.4325,1.3548,1.2355;.7953,2.514,-.1966;-.2477,2.2465,-1.4677;2.0351,-.4301,-2.1419;.7285,-1.1735,-1.966;.2776,.1417,1.9609;-1.7927,1.7579,.9703;-2.6881,-2.3131,-.0176;-.6738,1.308,-2.6011;3.2104,-.1162,-.7122;-2.8064,.2193,-1.1127;1.9486,1.9602,.6586;-.0866,2.8224,-.6276;1.2483,-.7184,-2.6453; Optimization 9-agua-BF3/ CONF50 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 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF50/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 11 14 23 23 24 26 31 24 30 25 24 28 25 26 27 27 25 28 28 27 29 23 29 29 30 26 30 31 31 1.4133 1.43 1.4317 1.4425 2.019 1.9 1.9165 0.9647 1.8421 0.9812 0.9836 1.8153 1.5507 1.0278 0.9655 0.9831 1.8107 0.972 0.9812 0.9655 0.9731 1.7781 0.9854 0.9654 1.8326 0.9801 1.8253 0.9828 1.5389 1.0289 1.532 1.0312 0.9776 0.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 23 24 4 27 23 2 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 4 6 10 14 17 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 11 14 24 28 27 29 29 31 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 17 15 16 16 18 19 19 19 20 20 21 22 22 108.1089 108.3011 108.3088 107.5006 112.2144 112.2642 138.1922 107.3087 114.4597 167.0789 168.4649 159.6157 164.6134 167.1782 139.9081 112.3915 112.6144 108.5002 118.1277 112.2435 90.7657 99.3863 104.8826 99.4041 105.027 111.3436 106.5397 105.2412 106.6709 100.8128 105.8912 120.7776 95.4951 102.6666 117.29 105.7827 103.6291 109.6218 98.8743 103.6935 103.7389 107.922 109.3541 90.342 102.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 26 24 3 25 29 26 26 24 3 25 29 26 7 8 11 15 19 20 7 8 11 15 19 20 31 30 25 28 30 30 31 30 25 28 30 30 5 2 7 2 2 1 5 2 7 2 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7446 176.1041 177.2785 174.9845 175.9784 175.959 179.5842 181.0316 183.4945 170.5916 187.8102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 10 10 9 9 11 11 7 7 12 12 12 12 20 20 28 28 24 24 4 4 29 29 27 27 29 29 29 23 23 17 17 18 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 6 6 6 6 6 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 10 10 10 14 14 17 17 17 17 18 18 18 18 18 29 29 29 29 22 22 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 22 25 25 14 23 23 23 24 24 30 30 30 30 28 28 28 28 30 30 30 30 31 31 31 31 24 24 28 28 27 27 27 27 29 29 23 23 23 29 29 30 30 30 30 31 31 22 22 22 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 31 9 15 27 1 5 18 8 10 19 20 19 20 10 16 10 16 8 19 8 19 21 22 21 22 6 8 15 16 13 17 13 14 18 19 1 5 6 17 19 8 20 8 20 7 21 -109.5789 6.6145 128.6051 -15.946 -132.659 103.4313 39.4514 156.0385 -80.0822 172.4709 36.0877 -62.8084 53.2107 -83.1726 177.9313 -68.0 155.6167 56.7206 -93.0756 -143.5971 -25.6386 12.5537 -83.3369 142.9853 27.1097 -11.3722 91.0605 -14.2411 96.2758 -120.2373 -9.7204 80.2974 -42.6547 -32.8908 -155.8429 -108.3718 -0.3471 0.3323 108.357 -120.8355 -18.8235 -16.2564 85.7556 -80.2482 22.1711 110.2613 -134.2941 161.4273 37.2411 -137.4649 -25.2881 13.6975 -91.074 54.844 179.6522 -59.3602 -71.4645 41.3397 123.0941 15.4654 16.2369 -91.3918 -58.2222 51.6665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00029 0.00032 0.00040 0.00050 0.00074 0.00094 0.00144 0.00194 0.00237 0.00251 0.00370 0.00419 0.00463 0.00480 0.00554 0.00560 0.00600 0.00707 0.00752 0.00788 0.00859 0.00914 0.00955 0.01002 0.01040 0.01106 0.01228 0.01356 0.01390 0.01476 0.01524 0.01665 0.01738 0.01822 0.01904 0.01940 0.02066 0.02351 0.02423 0.02731 0.02830 0.03013 0.03070 0.03256 0.03396 0.03574 0.03724 0.04268 0.04513 0.05173 0.05340 0.05681 0.06006 0.06423 0.06929 0.07316 0.08046 0.08124 0.08367 0.09436 0.10238 0.11298 0.18060 0.20661 0.22833 0.26043 0.29518 0.32798 0.33636 0.37062 0.39683 0.40663 0.42318 0.44546 0.45086 0.45366 0.45894 0.46386 0.48271 0.48917 0.49633 0.51409 0.52563 0.52668 0.52733 0.52757 Angle between quadratic step and forces= 75.22 degrees. 1 2 3 0.00125948 0.00000211 0.00000000 0.00000416 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.67066 2.70228 2.70549 2.72597 3.81544 3.59049 3.62165 1.82306 3.48106 1.85426 1.85867 3.43047 2.93036 1.94226 1.82458 1.85777 3.42176 1.83675 1.85422 1.82460 1.83892 3.36003 1.86220 1.82435 3.46317 1.85212 3.44928 1.85713 2.90804 1.94437 2.89500 1.94865 1.84731 1.83100 1.88686 1.89021 1.89035 1.87624 1.95851 1.95938 2.41191 1.87289 1.99770 2.91608 2.94027 2.78582 2.87305 2.91781 2.44186 1.96160 1.96549 1.89369 2.06172 1.95902 1.58416 1.73462 1.83055 1.73493 1.83307 1.94331 1.85947 1.83680 1.86176 1.75952 1.84815 2.10797 1.66670 1.79187 2.04710 1.84626 1.80867 1.91326 1.72568 1.80979 1.81058 1.88359 1.90859 1.57677 1.78163 3.02945 2.96260 3.07360 3.09409 3.05406 3.07140 3.07106 3.13434 3.15960 3.20258 2.97738 3.27791 -1.91251 0.11545 2.24458 -0.27831 -2.31534 1.80522 0.68856 2.72339 -1.39770 3.01019 0.62985 -1.09621 0.92870 -1.45163 3.10549 -1.18682 2.71602 0.98996 -1.62448 -2.50624 -0.44748 0.21910 -1.45450 2.49557 0.47315 -0.19848 1.58930 -0.24855 1.68033 -2.09854 -0.16965 1.40145 -0.74446 -0.57405 -2.71997 -1.89144 -0.00606 0.00580 1.89119 -2.10898 -0.32853 -0.28373 1.49672 -1.40060 0.38696 1.92442 -2.34387 2.81744 0.64998 -2.39922 -0.44136 0.23907 -1.58954 0.95721 3.13552 -1.03603 -1.24729 0.72151 2.14840 0.26992 0.28339 -1.59509 -1.01617 0.90175 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00004 -0.00007 0.00000 -0.00237 -0.00080 0.00280 -0.00001 0.00161 -0.00010 -0.00013 0.00147 -0.00053 0.00012 -0.00001 -0.00007 0.00104 0.00000 -0.00003 0.00000 -0.00006 0.00005 -0.00003 -0.00002 -0.00104 0.00005 -0.00021 -0.00000 -0.00033 0.00008 0.00094 -0.00025 -0.00006 0.00003 -0.00000 0.00003 -0.00013 -0.00002 0.00004 0.00008 -0.00020 0.00055 0.00028 -0.00056 0.00006 -0.00184 0.00162 -0.00027 0.00248 -0.00002 -0.00116 -0.00038 0.00038 0.00114 0.00012 0.00013 -0.00005 0.00021 0.00008 0.00026 0.00048 0.00002 -0.00010 0.00014 -0.00003 -0.00032 0.00091 -0.00007 -0.00057 0.00010 0.00006 0.00068 -0.00012 0.00012 -0.00001 -0.00008 0.00094 -0.00101 -0.00012 -0.00081 0.00033 -0.00082 -0.00080 0.00019 -0.00009 0.00005 -0.00021 -0.00048 -0.00065 0.00006 -0.00005 0.00039 0.00038 0.00042 0.00168 0.00166 0.00154 -0.00123 -0.00122 -0.00113 -0.00002 0.00064 0.00115 0.00005 0.00071 0.00122 -0.00001 0.00064 0.00115 -0.00106 -0.00314 -0.00237 0.00473 -0.00160 -0.00066 -0.00217 0.00163 0.00189 0.00076 0.00076 0.00074 0.00074 0.00331 0.00371 0.00272 0.00313 -0.00004 0.00005 0.00001 0.00010 -0.00173 -0.00225 -0.00179 -0.00231 -0.00400 -0.00381 0.00291 0.00271 -0.00532 -0.00534 -0.00043 0.00005 0.00082 0.00069 -0.00404 -0.00356 -0.00278 0.00299 0.00370 -0.00122 -0.00131 -0.00140 -0.00148 -0.00040 0.00032 0.00014 -0.00004 -0.00007 0.00000 -0.00237 -0.00080 0.00280 -0.00001 0.00161 -0.00010 -0.00013 0.00147 -0.00053 0.00012 -0.00001 -0.00007 0.00104 0.00000 -0.00003 0.00000 -0.00006 0.00005 -0.00003 -0.00002 -0.00104 0.00005 -0.00021 -0.00000 -0.00033 0.00008 0.00094 -0.00025 -0.00006 0.00003 -0.00000 0.00003 -0.00013 -0.00002 0.00004 0.00008 -0.00020 0.00054 0.00028 -0.00056 0.00006 -0.00184 0.00162 -0.00027 0.00248 -0.00002 -0.00116 -0.00038 0.00038 0.00114 0.00012 0.00013 -0.00005 0.00021 0.00008 0.00026 0.00048 0.00002 -0.00010 0.00014 -0.00003 -0.00032 0.00091 -0.00007 -0.00057 0.00010 0.00006 0.00068 -0.00012 0.00012 -0.00002 -0.00008 0.00094 -0.00101 -0.00012 -0.00081 0.00033 -0.00082 -0.00080 0.00019 -0.00009 0.00005 -0.00021 -0.00048 -0.00065 0.00006 -0.00005 0.00039 0.00038 0.00042 0.00168 0.00166 0.00154 -0.00123 -0.00122 -0.00113 -0.00002 0.00064 0.00115 0.00005 0.00071 0.00122 -0.00001 0.00064 0.00115 -0.00106 -0.00314 -0.00237 0.00473 -0.00160 -0.00066 -0.00217 0.00163 0.00189 0.00076 0.00076 0.00074 0.00074 0.00331 0.00371 0.00272 0.00313 -0.00004 0.00005 0.00001 0.00010 -0.00173 -0.00225 -0.00179 -0.00231 -0.00400 -0.00381 0.00291 0.00271 -0.00532 -0.00534 -0.00043 0.00005 0.00083 0.00069 -0.00404 -0.00356 -0.00278 0.00299 0.00370 -0.00122 -0.00131 -0.00140 -0.00148 -0.00040 0.00032 2.67080 2.70224 2.70542 2.72597 3.81307 3.58968 3.62446 1.82306 3.48267 1.85416 1.85854 3.43194 2.92983 1.94238 1.82456 1.85771 3.42280 1.83676 1.85419 1.82460 1.83886 3.36008 1.86217 1.82434 3.46213 1.85217 3.44907 1.85712 2.90771 1.94445 2.89594 1.94840 1.84724 1.83103 1.88685 1.89024 1.89021 1.87622 1.95855 1.95946 2.41171 1.87344 1.99798 2.91552 2.94033 2.78397 2.87466 2.91754 2.44434 1.96158 1.96433 1.89330 2.06210 1.96016 1.58428 1.73475 1.83049 1.73514 1.83315 1.94357 1.85995 1.83683 1.86165 1.75966 1.84812 2.10765 1.66762 1.79180 2.04653 1.84636 1.80873 1.91394 1.72557 1.80992 1.81057 1.88351 1.90953 1.57575 1.78151 3.02864 2.96293 3.07278 3.09329 3.05425 3.07131 3.07111 3.13413 3.15912 3.20193 2.97744 3.27786 -1.91213 0.11583 2.24500 -0.27663 -2.31368 1.80676 0.68733 2.72216 -1.39883 3.01017 0.63049 -1.09507 0.92875 -1.45093 3.10670 -1.18684 2.71667 0.99111 -1.62554 -2.50938 -0.44985 0.22383 -1.45611 2.49491 0.47099 -0.19685 1.59119 -0.24779 1.68109 -2.09780 -0.16891 1.40476 -0.74075 -0.57133 -2.71685 -1.89148 -0.00601 0.00581 1.89129 -2.11071 -0.33078 -0.28552 1.49441 -1.40460 0.38315 1.92733 -2.34116 2.81212 0.64464 -2.39964 -0.44131 0.23989 -1.58885 0.95317 3.13196 -1.03881 -1.24430 0.72521 2.14717 0.26862 0.28199 -1.59657 -1.01657 0.90207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.006352 0.001259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632142e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1114.9872550592 31 31 31 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) -0.0354160995 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413252 0.000000 1.429984 2.301834 0.000000 1.431685 2.306013 2.307787 0.000000 2.017869 3.170040 2.580585 2.683226 0.000000 2.741856 2.781609 3.369432 4.000628 2.449412 0.000000 4.294956 2.978640 5.254927 4.811497 5.640712 4.307220 0.000000 3.975030 3.458102 4.948163 4.966216 3.987559 1.965637 3.404200 0.000000 4.166498 3.887433 3.285304 5.324074 5.208036 4.406048 5.686731 5.681947 0.000000 3.623928 3.083439 4.051602 4.957747 3.910390 1.557178 3.811296 1.967043 3.894888 0.000000 2.696586 2.517161 1.900003 3.794219 4.025377 3.615533 4.823242 4.950753 1.537400 3.508791 0.000000 4.325139 3.040105 5.031008 5.248734 5.474856 3.621043 1.561275 2.833129 4.756518 2.645899 4.221144 0.000000 4.349607 4.259508 5.584683 3.418799 5.250908 5.924280 4.642290 5.732244 8.061700 6.666843 6.587914 5.872731 0.000000 2.827516 2.890034 4.037533 1.916495 3.937276 4.718261 4.125697 4.928436 6.615168 5.517447 5.113937 5.073091 1.547173 0.000000 3.773566 2.869671 3.725075 5.019287 4.926067 3.288727 3.664824 3.846364 2.311572 2.243279 2.256139 2.498137 6.968307 5.721577 0.000000 5.099878 4.123878 5.194708 6.363520 5.993817 3.896150 3.958416 3.888006 3.469629 2.411155 3.774327 2.450166 7.926245 6.832992 1.555827 0.000000 3.413355 3.341772 4.841756 3.241606 3.723501 3.889400 3.802772 3.496765 7.109076 4.757971 5.761807 4.577245 2.470162 2.155698 5.736496 6.470927 0.000000 2.661478 2.958595 3.986776 2.968089 2.365479 2.610524 4.227018 2.787189 6.271655 3.805608 5.004236 4.484966 3.742427 2.874249 5.100476 5.873277 1.542830 0.000000 3.902038 3.466940 5.184169 4.450488 3.997565 2.880712 3.214267 1.617320 6.617361 3.360055 5.583782 3.416797 4.389970 3.889055 4.846200 5.140693 2.083671 1.949493 0.000000 4.342707 3.400422 5.437485 5.094469 4.952831 3.218922 2.044222 1.619607 6.068805 2.877441 5.264650 1.968172 5.115833 4.569495 3.953840 3.941149 3.293322 3.305308 1.665828 0.000000 3.807903 2.907005 4.926985 3.574751 5.321473 5.040402 2.329640 4.623353 6.452946 5.201437 5.180884 3.689701 2.546944 2.279434 5.022612 5.842395 2.915954 3.867310 3.740192 3.581906 0.000000 3.213661 2.019044 4.024011 3.371422 5.028258 4.520670 2.062817 4.453376 5.054217 4.437727 3.873898 2.959696 3.760762 2.915435 3.745487 4.726464 3.722332 4.139705 4.090543 3.591328 1.513555 0.000000 1.442521 2.314948 2.384426 2.386531 0.964724 1.842098 4.679750 3.233122 4.799639 3.203564 3.557271 4.533384 4.762156 3.421377 4.184575 5.234720 3.128398 1.825281 3.248156 4.057223 4.499937 4.165755 0.000000 3.605176 3.352964 4.182915 4.875862 3.413797 0.981232 4.240586 1.550679 4.594141 0.983092 4.061138 3.301443 6.519562 5.415202 3.167688 3.369973 4.391949 3.261120 2.937904 2.927372 5.396865 4.855072 2.807073 0.000000 3.541200 3.059858 2.870382 4.649853 4.865589 4.048428 4.816003 5.167528 0.965525 3.552599 0.971969 4.027640 7.199606 5.791651 1.778051 3.190222 6.351602 5.657113 5.955415 5.371068 5.510674 4.094896 4.328482 4.283814 0.000000 4.646869 3.372671 5.556186 5.373588 5.761266 4.051345 0.983564 2.892620 5.661045 3.312385 4.981837 0.981211 5.405077 4.843847 3.447317 3.389644 4.177388 4.376951 3.064974 1.531968 3.251168 2.920227 4.803845 3.769493 4.883067 0.000000 3.557709 3.347227 4.850006 2.848905 4.573345 5.027634 3.814276 4.850017 7.194732 5.712811 5.746303 4.958792 0.965537 0.973113 6.025472 6.972112 1.832631 3.019664 3.607826 4.255748 1.877177 2.974751 3.976600 5.601287 6.332479 4.547854 0.000000 4.178821 3.173138 4.396538 5.421159 5.158184 3.157484 3.272871 3.241811 3.240125 1.810716 3.157685 1.851494 6.997010 5.876764 0.985433 0.965406 5.560995 4.977049 4.367688 3.283637 4.992138 3.894057 4.354722 2.780909 2.761627 2.819297 6.039379 0.000000 3.475780 3.510888 4.859928 3.608813 3.338980 3.304012 4.077936 2.875791 7.014300 4.286521 5.759961 4.551144 3.431844 2.965097 5.614374 6.237097 0.980101 0.982751 1.538870 3.070285 3.682924 4.265800 2.792058 3.759800 6.341762 4.234117 2.789749 5.364531 0.000000 4.362854 3.720136 5.504136 5.126876 4.537426 2.851931 3.010330 1.027799 6.406845 2.866216 5.572979 2.851802 5.243081 4.692664 4.441109 4.450865 3.064168 2.816502 1.028914 1.031181 4.168192 4.292215 3.744252 2.568569 5.789136 2.555935 4.417342 3.795887 2.557310 0.000000 3.985518 2.829935 4.927842 3.997244 5.663574 5.081606 1.815325 4.662336 5.952576 4.966280 4.820112 3.132750 3.506650 3.067512 4.452853 5.218107 3.672694 4.403699 4.080367 3.523524 0.977552 0.968922 4.785325 5.334096 4.994322 2.793309 2.819423 4.434935 4.310561 4.288390 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1061,-1.7011,-.3402;.185,-.6391,.5456;.9558,-2.655,-.2547;-1.3021,-2.3467,.1096;-.3299,-1.8451,-2.3405;.9205,.232,-1.9916;-.2482,2.0596,1.7294;.2335,2.0399,-1.6404;3.9466,-1.6171,.6231;1.9421,1.1458,-1.2527;2.4199,-1.7961,.5989;1.1439,2.2036,1.0374;-4.029,-.5739,1.1628;-2.6507,-1.1524,.7638;2.8504,.4176,.6649;3.4949,1.8194,.4645;-2.7293,.4584,-.6667;-1.6603,-.0047,-1.6782;-1.337,1.878,-1.2894;-.2974,2.636,-.2312;-1.9489,.5219,2.1422;-.5056,.0929,2.296;-.2451,-1.1575,-1.6691;1.3865,1.0926,-2.062;3.1328,-1.2987,1.0337;.2935,2.6712,1.1818;-3.1231,-.3211,.9445;2.6559,1.3464,.3993;-2.3141,.7113,-1.5177;-.558,2.5472,-1.2249;-1.1325,.7531,2.6276; 0.4881703 0.4623190 0.3718826 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04226638714 -1013.04226639 1 1.009729238889e+03 -4.630876968052e+03 1.493142351428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.43D+01 1.40D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.37D+00 1.69D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.28D-02 1.65D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 6.19D-05 6.57D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-07 2.38D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.41D-10 9.30D-07. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.34D-13 3.62D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.96D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.659 1.228 115.702 -0.097 1.653 114.630 114.244 0.969 109.441 -0.576 2.329 106.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10737.900S Fri Mar 15 01:27:31 2024 -24.64461 -24.64316 -24.64183 -19.17083 -19.13968 -19.13267 -19.13128 -19.12699 -19.12651 -19.12595 -19.12279 -19.12229 -6.85453 -1.19801 -1.15435 -1.15314 -1.07663 -1.03044 -1.02718 -1.02093 -1.01790 -1.01385 -1.00995 -1.00441 -1.00004 -0.57671 -0.57038 -0.55753 -0.55061 -0.54269 -0.54093 -0.53724 -0.53474 -0.53064 -0.52498 -0.52208 -0.50223 -0.49434 -0.44321 -0.43433 -0.42925 -0.42442 -0.42132 -0.41633 -0.41154 -0.40728 -0.40242 -0.39501 -0.38799 -0.38314 -0.38170 -0.37019 -0.35966 -0.33630 -0.33423 -0.33107 -0.32931 -0.32784 -0.32577 -0.32179 -0.32050 -0.00567 0.01803 0.02420 0.03027 0.06404 0.06728 0.07713 0.08185 0.08744 0.10903 0.11395 0.12317 0.12455 0.12893 0.13171 0.14074 0.14301 0.15736 0.15757 0.16339 0.16682 0.17195 0.18024 0.18191 0.18857 0.19741 0.19884 0.20668 0.20755 0.21368 0.22094 0.22383 0.22796 0.23110 0.23777 0.24084 0.24390 0.24553 0.25660 0.25796 0.26107 0.26799 0.27070 0.28005 0.28154 0.28337 0.29194 0.29334 0.29764 0.30246 0.30276 0.30528 0.31796 0.32439 0.33031 0.33524 0.35797 0.36932 0.37801 0.38546 0.40087 0.41314 0.42512 0.44275 0.44754 0.45800 0.46906 0.47778 0.48225 0.49578 0.49896 0.50880 0.51169 0.52238 0.52640 0.52955 0.53382 0.54737 0.55604 0.57157 0.58769 0.59477 0.60425 0.60863 0.61288 0.61635 0.62760 0.63588 0.65247 0.65614 0.66644 0.67602 0.69333 0.69987 0.70534 0.78290 0.93997 0.95281 0.96276 0.96771 0.97390 0.97915 0.98613 0.99865 1.00030 1.01637 1.01663 1.02782 1.03999 1.04311 1.05399 1.06010 1.06582 1.06756 1.08244 1.08669 1.09304 1.09789 1.10671 1.11178 1.12087 1.13808 1.14507 1.16700 1.20059 1.21631 1.23698 1.25645 1.25943 1.27483 1.28438 1.29088 1.29539 1.31614 1.32773 1.33708 1.34685 1.35845 1.36397 1.37384 1.37671 1.38194 1.39680 1.40473 1.40755 1.42476 1.43606 1.44765 1.47131 1.47699 1.48797 1.50585 1.50764 1.51816 1.52512 1.54015 1.55952 1.56471 1.57360 1.59049 1.59527 1.60241 1.61668 1.62858 1.62990 1.65341 1.66525 1.67058 1.68857 1.69947 1.70384 1.72512 1.73702 1.75833 1.76201 1.79197 1.79669 1.81505 1.82226 1.86624 1.88556 1.95869 2.01237 2.02999 2.03818 2.05695 2.08178 2.12777 2.14471 2.15571 2.21910 2.22528 2.23228 2.24429 2.27658 2.29773 2.30370 2.31485 2.33193 2.34377 2.36574 2.39855 2.42436 2.46558 2.48620 2.51630 2.55623 2.56216 2.59841 2.63190 2.67943 2.68905 2.70445 2.71309 2.72214 2.73052 2.76015 2.77194 2.79909 2.82502 2.84155 2.86925 2.88485 2.95127 3.06282 3.08168 3.08473 3.09635 3.10151 3.10913 3.12533 3.13167 3.13319 3.13521 3.14287 3.15181 3.15527 3.15950 3.17045 3.19217 3.23810 3.29861 3.31178 3.31514 3.31652 3.32108 3.33652 3.34168 3.36728 3.36918 3.47860 3.53344 3.66720 3.66971 3.69333 3.70062 3.71473 3.72107 3.73919 3.78962 3.80952 3.82277 3.83125 3.83947 3.85307 3.87789 3.88309 3.90016 3.90496 3.90917 3.91629 3.92087 3.92502 3.93891 3.95022 3.96059 3.97013 3.97455 4.09927 4.21960 4.24071 4.36359 4.64746 4.69358 4.98070 4.99872 5.01008 5.02555 5.03194 5.03284 5.04551 5.12205 5.24313 5.34827 5.38185 5.39545 5.41152 5.43860 5.44535 5.49167 5.49965 5.57426 5.62978 5.63403 5.65234 5.67253 5.67655 5.68819 5.73195 5.73804 5.77841 6.34435 6.36413 6.41220 6.42313 6.47886 6.51573 6.57302 6.64221 6.65313 14.56413 49.87831 49.89519 49.91051 49.91302 49.91993 49.92907 49.94505 49.96150 49.99290 66.83580 66.84859 66.86968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.900792 -0.441029 -0.419247 -0.462601 0.331548 0.347447 0.397241 0.431454 0.322567 0.372607 0.324087 0.376973 0.358903 0.324051 0.430767 0.348611 0.391727 0.366795 0.482208 0.507717 0.373134 0.296975 -0.755831 -0.674403 -0.665527 -0.750259 -0.690562 -0.776981 -0.736727 -0.652883 -0.659556 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.900792 -0.441029 -0.419247 -0.462601 -0.424283 0.045652 -0.018873 0.023955 -0.007608 0.002398 0.021795 0.768496 0.010553 -0.00000 5.15061270e-01 -3.90618781e-01 -8.50985947e-01 1.20658830e+02 1.22793535e+00 1.15701939e+02 -9.70841403e-02 1.65324720e+00 1.14629713e+02 -7.3232 -0.0015 -0.0006 0.0005 2.7420 16.5443 24.5923 51.5269 61.8252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7725 51.4477 61.5919 65.5333 71.4555 75.9300 78.4738 89.6993 100.2553 113.5151 127.6588 134.3282 140.1803 158.3695 160.2131 175.4062 180.9021 189.2525 193.3144 215.1645 229.4282 247.6321 250.7929 272.3033 293.5271 299.0888 306.8586 314.3618 331.4189 339.9361 353.5892 375.1417 399.2916 438.1629 463.5519 487.3611 502.0396 504.8362 533.1329 560.6040 596.6890 598.7376 618.9678 643.8278 657.4838 673.8227 699.0527 734.9318 746.1592 762.9329 776.3891 791.4899 907.0865 924.5674 951.4347 972.6957 1022.3380 1026.5304 1131.4921 1391.4076 1592.4972 1606.1739 1627.3762 1649.4299 1653.0699 1663.7407 1672.3560 1730.7870 1798.1501 2476.2668 2519.5442 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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 9-agua-BF3/ CONF50 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 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1114.9872550592 31 31 31 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) -0.0354160995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413252 0.000000 1.429984 2.301834 0.000000 1.431685 2.306013 2.307787 0.000000 2.017869 3.170040 2.580585 2.683226 0.000000 2.741856 2.781609 3.369432 4.000628 2.449412 0.000000 4.294956 2.978640 5.254927 4.811497 5.640712 4.307220 0.000000 3.975030 3.458102 4.948163 4.966216 3.987559 1.965637 3.404200 0.000000 4.166498 3.887433 3.285304 5.324074 5.208036 4.406048 5.686731 5.681947 0.000000 3.623928 3.083439 4.051602 4.957747 3.910390 1.557178 3.811296 1.967043 3.894888 0.000000 2.696586 2.517161 1.900003 3.794219 4.025377 3.615533 4.823242 4.950753 1.537400 3.508791 0.000000 4.325139 3.040105 5.031008 5.248734 5.474856 3.621043 1.561275 2.833129 4.756518 2.645899 4.221144 0.000000 4.349607 4.259508 5.584683 3.418799 5.250908 5.924280 4.642290 5.732244 8.061700 6.666843 6.587914 5.872731 0.000000 2.827516 2.890034 4.037533 1.916495 3.937276 4.718261 4.125697 4.928436 6.615168 5.517447 5.113937 5.073091 1.547173 0.000000 3.773566 2.869671 3.725075 5.019287 4.926067 3.288727 3.664824 3.846364 2.311572 2.243279 2.256139 2.498137 6.968307 5.721577 0.000000 5.099878 4.123878 5.194708 6.363520 5.993817 3.896150 3.958416 3.888006 3.469629 2.411155 3.774327 2.450166 7.926245 6.832992 1.555827 0.000000 3.413355 3.341772 4.841756 3.241606 3.723501 3.889400 3.802772 3.496765 7.109076 4.757971 5.761807 4.577245 2.470162 2.155698 5.736496 6.470927 0.000000 2.661478 2.958595 3.986776 2.968089 2.365479 2.610524 4.227018 2.787189 6.271655 3.805608 5.004236 4.484966 3.742427 2.874249 5.100476 5.873277 1.542830 0.000000 3.902038 3.466940 5.184169 4.450488 3.997565 2.880712 3.214267 1.617320 6.617361 3.360055 5.583782 3.416797 4.389970 3.889055 4.846200 5.140693 2.083671 1.949493 0.000000 4.342707 3.400422 5.437485 5.094469 4.952831 3.218922 2.044222 1.619607 6.068805 2.877441 5.264650 1.968172 5.115833 4.569495 3.953840 3.941149 3.293322 3.305308 1.665828 0.000000 3.807903 2.907005 4.926985 3.574751 5.321473 5.040402 2.329640 4.623353 6.452946 5.201437 5.180884 3.689701 2.546944 2.279434 5.022612 5.842395 2.915954 3.867310 3.740192 3.581906 0.000000 3.213661 2.019044 4.024011 3.371422 5.028258 4.520670 2.062817 4.453376 5.054217 4.437727 3.873898 2.959696 3.760762 2.915435 3.745487 4.726464 3.722332 4.139705 4.090543 3.591328 1.513555 0.000000 1.442521 2.314948 2.384426 2.386531 0.964724 1.842098 4.679750 3.233122 4.799639 3.203564 3.557271 4.533384 4.762156 3.421377 4.184575 5.234720 3.128398 1.825281 3.248156 4.057223 4.499937 4.165755 0.000000 3.605176 3.352964 4.182915 4.875862 3.413797 0.981232 4.240586 1.550679 4.594141 0.983092 4.061138 3.301443 6.519562 5.415202 3.167688 3.369973 4.391949 3.261120 2.937904 2.927372 5.396865 4.855072 2.807073 0.000000 3.541200 3.059858 2.870382 4.649853 4.865589 4.048428 4.816003 5.167528 0.965525 3.552599 0.971969 4.027640 7.199606 5.791651 1.778051 3.190222 6.351602 5.657113 5.955415 5.371068 5.510674 4.094896 4.328482 4.283814 0.000000 4.646869 3.372671 5.556186 5.373588 5.761266 4.051345 0.983564 2.892620 5.661045 3.312385 4.981837 0.981211 5.405077 4.843847 3.447317 3.389644 4.177388 4.376951 3.064974 1.531968 3.251168 2.920227 4.803845 3.769493 4.883067 0.000000 3.557709 3.347227 4.850006 2.848905 4.573345 5.027634 3.814276 4.850017 7.194732 5.712811 5.746303 4.958792 0.965537 0.973113 6.025472 6.972112 1.832631 3.019664 3.607826 4.255748 1.877177 2.974751 3.976600 5.601287 6.332479 4.547854 0.000000 4.178821 3.173138 4.396538 5.421159 5.158184 3.157484 3.272871 3.241811 3.240125 1.810716 3.157685 1.851494 6.997010 5.876764 0.985433 0.965406 5.560995 4.977049 4.367688 3.283637 4.992138 3.894057 4.354722 2.780909 2.761627 2.819297 6.039379 0.000000 3.475780 3.510888 4.859928 3.608813 3.338980 3.304012 4.077936 2.875791 7.014300 4.286521 5.759961 4.551144 3.431844 2.965097 5.614374 6.237097 0.980101 0.982751 1.538870 3.070285 3.682924 4.265800 2.792058 3.759800 6.341762 4.234117 2.789749 5.364531 0.000000 4.362854 3.720136 5.504136 5.126876 4.537426 2.851931 3.010330 1.027799 6.406845 2.866216 5.572979 2.851802 5.243081 4.692664 4.441109 4.450865 3.064168 2.816502 1.028914 1.031181 4.168192 4.292215 3.744252 2.568569 5.789136 2.555935 4.417342 3.795887 2.557310 0.000000 3.985518 2.829935 4.927842 3.997244 5.663574 5.081606 1.815325 4.662336 5.952576 4.966280 4.820112 3.132750 3.506650 3.067512 4.452853 5.218107 3.672694 4.403699 4.080367 3.523524 0.977552 0.968922 4.785325 5.334096 4.994322 2.793309 2.819423 4.434935 4.310561 4.288390 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1061,-1.7011,-.3402;.185,-.6391,.5456;.9558,-2.655,-.2547;-1.3021,-2.3467,.1096;-.3299,-1.8451,-2.3405;.9205,.232,-1.9916;-.2482,2.0596,1.7294;.2335,2.0399,-1.6404;3.9466,-1.6171,.6231;1.9421,1.1458,-1.2527;2.4199,-1.7961,.5989;1.1439,2.2036,1.0374;-4.029,-.5739,1.1628;-2.6507,-1.1524,.7638;2.8504,.4176,.6649;3.4949,1.8194,.4645;-2.7293,.4584,-.6667;-1.6603,-.0047,-1.6782;-1.337,1.878,-1.2894;-.2974,2.636,-.2312;-1.9489,.5219,2.1422;-.5056,.0929,2.296;-.2451,-1.1575,-1.6691;1.3865,1.0926,-2.062;3.1328,-1.2987,1.0337;.2935,2.6712,1.1818;-3.1231,-.3211,.9445;2.6559,1.3464,.3993;-2.3141,.7113,-1.5177;-.558,2.5472,-1.2249;-1.1325,.7531,2.6276; 0.4881703 0.4623190 0.3718826 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04226638714 -1013.04226639 1 1.009729263547e+03 -4.630876974408e+03 1.493142333127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.900791 -0.441029 -0.419247 -0.462601 0.331548 0.347447 0.397242 0.431454 0.322566 0.372607 0.324087 0.376974 0.358905 0.324052 0.430768 0.348612 0.391728 0.366795 0.482208 0.507717 0.373134 0.296975 -0.755830 -0.674403 -0.665526 -0.750260 -0.690564 -0.776981 -0.736729 -0.652882 -0.659557 -0.00000 1.3092 -0.9929 -2.1630 2.7163 -49.1731 -97.0580 -97.5896 7.0391 -3.6822 3.7487 32.1004 -15.7844 -16.3160 7.0391 -3.6822 3.7487 36.6687 -15.7617 -32.3553 16.6688 -15.3842 38.9556 -6.6899 -43.3813 -15.7612 9.4554 -877.9160 -1656.0241 -1106.9745 80.1301 -124.5876 18.6623 -4.8578 39.9952 30.4473 -420.0300 -503.0267 -423.9627 22.4944 -3.5772 32.4844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0422664 RMSD=7.643e-09 Dipole=-0.5206373,0.0857051,0.929323 Quadrupole=24.5350443,-15.1966996,-9.3383447,3.0301429,0.1826746,-0.7770116 PG=C01 [X(B1F3H18O9)] 0 0.3947664124 -1.0960094151 1.2293831181 0 0.0032744553 -0.8601127994 -0.1079155772 0 -0.4458105023 -2.121787797 1.7642330065 0 1.7356513108 -1.5977202281 1.2234371587 0 0.4191443111 0.0237558585 2.9078730279 0 -1.1637709441 1.1519544695 1.4175147828 0 0.0334929767 0.6299334042 -2.6868973344 0 -0.8057564811 2.4991236078 0.0316250393 0 -3.4651016132 -2.4977750438 0.5249852574 0 -2.2549157606 1.1979407002 0.307518909 0 -1.9448887211 -2.2841689897 0.6082017618 0 -1.4280704643 0.8421373846 -2.1805553023 0 4.1666265002 -0.2406268305 -0.7607116956 0 2.8910561352 -0.7590268815 -0.0550729339 0 -2.7864407692 -0.7012290805 -0.7615630278 0 -3.7087396815 0.3618173523 -1.4248089671 0 2.496763726 1.3531848342 0.1185051581 0 1.4324853662 1.3548203876 1.2354798653 0 0.7953091693 2.5139777468 -0.1966110322 0 -0.2476939515 2.2464874681 -1.4676644208 0 2.0351420123 -0.4300889769 -2.1419434539 0 0.7285368403 -1.1735003065 -1.9659583403 0 0.2775790142 0.141729427 1.9609129862 0 -1.792740866 1.7579318193 0.9702960375 0 -2.6880614224 -2.3131375393 -0.017560623 0 -0.673800041 1.3079953746 -2.6010635881 0 3.210363981 -0.1162464893 -0.7122063225 0 -2.8063738521 0.2193230082 -1.1126551554 0 1.9486471387 1.9602388792 0.6585529514 0 -0.0865820484 2.8224448587 -0.6276341907 0 1.2482967691 -0.7183712028 -2.6453080948 Gaussian 16 15-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3948,-1.096,1.2294;.0033,-.8601,-.1079;-.4458,-2.1218,1.7642;1.7357,-1.5977,1.2234;.4191,.0238,2.9079;-1.1638,1.152,1.4175;.0335,.6299,-2.6869;-.8058,2.4991,.0316;-3.4651,-2.4978,.525;-2.2549,1.1979,.3075;-1.9449,-2.2842,.6082;-1.4281,.8421,-2.1806;4.1666,-.2406,-.7607;2.8911,-.759,-.0551;-2.7864,-.7012,-.7616;-3.7087,.3618,-1.4248;2.4968,1.3532,.1185;1.4325,1.3548,1.2355;.7953,2.514,-.1966;-.2477,2.2465,-1.4677;2.0351,-.4301,-2.1419;.7285,-1.1735,-1.966;.2776,.1417,1.9609;-1.7927,1.7579,.9703;-2.6881,-2.3131,-.0176;-.6738,1.308,-2.6011;3.2104,-.1162,-.7122;-2.8064,.2193,-1.1127;1.9486,1.9602,.6586;-.0866,2.8224,-.6276;1.2483,-.7184,-2.6453; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF50 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 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1114.9872550592 31 31 31 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) -0.0354160995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413252 0.000000 1.429984 2.301834 0.000000 1.431685 2.306013 2.307787 0.000000 2.017869 3.170040 2.580585 2.683226 0.000000 2.741856 2.781609 3.369432 4.000628 2.449412 0.000000 4.294956 2.978640 5.254927 4.811497 5.640712 4.307220 0.000000 3.975030 3.458102 4.948163 4.966216 3.987559 1.965637 3.404200 0.000000 4.166498 3.887433 3.285304 5.324074 5.208036 4.406048 5.686731 5.681947 0.000000 3.623928 3.083439 4.051602 4.957747 3.910390 1.557178 3.811296 1.967043 3.894888 0.000000 2.696586 2.517161 1.900003 3.794219 4.025377 3.615533 4.823242 4.950753 1.537400 3.508791 0.000000 4.325139 3.040105 5.031008 5.248734 5.474856 3.621043 1.561275 2.833129 4.756518 2.645899 4.221144 0.000000 4.349607 4.259508 5.584683 3.418799 5.250908 5.924280 4.642290 5.732244 8.061700 6.666843 6.587914 5.872731 0.000000 2.827516 2.890034 4.037533 1.916495 3.937276 4.718261 4.125697 4.928436 6.615168 5.517447 5.113937 5.073091 1.547173 0.000000 3.773566 2.869671 3.725075 5.019287 4.926067 3.288727 3.664824 3.846364 2.311572 2.243279 2.256139 2.498137 6.968307 5.721577 0.000000 5.099878 4.123878 5.194708 6.363520 5.993817 3.896150 3.958416 3.888006 3.469629 2.411155 3.774327 2.450166 7.926245 6.832992 1.555827 0.000000 3.413355 3.341772 4.841756 3.241606 3.723501 3.889400 3.802772 3.496765 7.109076 4.757971 5.761807 4.577245 2.470162 2.155698 5.736496 6.470927 0.000000 2.661478 2.958595 3.986776 2.968089 2.365479 2.610524 4.227018 2.787189 6.271655 3.805608 5.004236 4.484966 3.742427 2.874249 5.100476 5.873277 1.542830 0.000000 3.902038 3.466940 5.184169 4.450488 3.997565 2.880712 3.214267 1.617320 6.617361 3.360055 5.583782 3.416797 4.389970 3.889055 4.846200 5.140693 2.083671 1.949493 0.000000 4.342707 3.400422 5.437485 5.094469 4.952831 3.218922 2.044222 1.619607 6.068805 2.877441 5.264650 1.968172 5.115833 4.569495 3.953840 3.941149 3.293322 3.305308 1.665828 0.000000 3.807903 2.907005 4.926985 3.574751 5.321473 5.040402 2.329640 4.623353 6.452946 5.201437 5.180884 3.689701 2.546944 2.279434 5.022612 5.842395 2.915954 3.867310 3.740192 3.581906 0.000000 3.213661 2.019044 4.024011 3.371422 5.028258 4.520670 2.062817 4.453376 5.054217 4.437727 3.873898 2.959696 3.760762 2.915435 3.745487 4.726464 3.722332 4.139705 4.090543 3.591328 1.513555 0.000000 1.442521 2.314948 2.384426 2.386531 0.964724 1.842098 4.679750 3.233122 4.799639 3.203564 3.557271 4.533384 4.762156 3.421377 4.184575 5.234720 3.128398 1.825281 3.248156 4.057223 4.499937 4.165755 0.000000 3.605176 3.352964 4.182915 4.875862 3.413797 0.981232 4.240586 1.550679 4.594141 0.983092 4.061138 3.301443 6.519562 5.415202 3.167688 3.369973 4.391949 3.261120 2.937904 2.927372 5.396865 4.855072 2.807073 0.000000 3.541200 3.059858 2.870382 4.649853 4.865589 4.048428 4.816003 5.167528 0.965525 3.552599 0.971969 4.027640 7.199606 5.791651 1.778051 3.190222 6.351602 5.657113 5.955415 5.371068 5.510674 4.094896 4.328482 4.283814 0.000000 4.646869 3.372671 5.556186 5.373588 5.761266 4.051345 0.983564 2.892620 5.661045 3.312385 4.981837 0.981211 5.405077 4.843847 3.447317 3.389644 4.177388 4.376951 3.064974 1.531968 3.251168 2.920227 4.803845 3.769493 4.883067 0.000000 3.557709 3.347227 4.850006 2.848905 4.573345 5.027634 3.814276 4.850017 7.194732 5.712811 5.746303 4.958792 0.965537 0.973113 6.025472 6.972112 1.832631 3.019664 3.607826 4.255748 1.877177 2.974751 3.976600 5.601287 6.332479 4.547854 0.000000 4.178821 3.173138 4.396538 5.421159 5.158184 3.157484 3.272871 3.241811 3.240125 1.810716 3.157685 1.851494 6.997010 5.876764 0.985433 0.965406 5.560995 4.977049 4.367688 3.283637 4.992138 3.894057 4.354722 2.780909 2.761627 2.819297 6.039379 0.000000 3.475780 3.510888 4.859928 3.608813 3.338980 3.304012 4.077936 2.875791 7.014300 4.286521 5.759961 4.551144 3.431844 2.965097 5.614374 6.237097 0.980101 0.982751 1.538870 3.070285 3.682924 4.265800 2.792058 3.759800 6.341762 4.234117 2.789749 5.364531 0.000000 4.362854 3.720136 5.504136 5.126876 4.537426 2.851931 3.010330 1.027799 6.406845 2.866216 5.572979 2.851802 5.243081 4.692664 4.441109 4.450865 3.064168 2.816502 1.028914 1.031181 4.168192 4.292215 3.744252 2.568569 5.789136 2.555935 4.417342 3.795887 2.557310 0.000000 3.985518 2.829935 4.927842 3.997244 5.663574 5.081606 1.815325 4.662336 5.952576 4.966280 4.820112 3.132750 3.506650 3.067512 4.452853 5.218107 3.672694 4.403699 4.080367 3.523524 0.977552 0.968922 4.785325 5.334096 4.994322 2.793309 2.819423 4.434935 4.310561 4.288390 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1061,-1.7011,-.3402;.185,-.6391,.5456;.9558,-2.655,-.2547;-1.3021,-2.3467,.1096;-.3299,-1.8451,-2.3405;.9205,.232,-1.9916;-.2482,2.0596,1.7294;.2335,2.0399,-1.6404;3.9466,-1.6171,.6231;1.9421,1.1458,-1.2527;2.4199,-1.7961,.5989;1.1439,2.2036,1.0374;-4.029,-.5739,1.1628;-2.6507,-1.1524,.7638;2.8504,.4176,.6649;3.4949,1.8194,.4645;-2.7293,.4584,-.6667;-1.6603,-.0047,-1.6782;-1.337,1.878,-1.2894;-.2974,2.636,-.2312;-1.9489,.5219,2.1422;-.5056,.0929,2.296;-.2451,-1.1575,-1.6691;1.3865,1.0926,-2.062;3.1328,-1.2987,1.0337;.2935,2.6712,1.1818;-3.1231,-.3211,.9445;2.6559,1.3464,.3993;-2.3141,.7113,-1.5177;-.558,2.5472,-1.2249;-1.1325,.7531,2.6276; 0.4881703 0.4623190 0.3718826 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04226638714 -1013.04226639 1 1.009729263547e+03 -4.630876974408e+03 1.493142333127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT4480.900S Fri Mar 15 01:38:32 2024 -24.64461 -24.64316 -24.64183 -19.17083 -19.13968 -19.13267 -19.13128 -19.12700 -19.12651 -19.12595 -19.12279 -19.12229 -6.85453 -1.19801 -1.15435 -1.15314 -1.07663 -1.03044 -1.02718 -1.02093 -1.01789 -1.01385 -1.00995 -1.00441 -1.00004 -0.57671 -0.57038 -0.55753 -0.55061 -0.54269 -0.54093 -0.53724 -0.53474 -0.53064 -0.52498 -0.52208 -0.50223 -0.49434 -0.44322 -0.43433 -0.42925 -0.42442 -0.42132 -0.41633 -0.41154 -0.40728 -0.40242 -0.39501 -0.38799 -0.38314 -0.38170 -0.37019 -0.35966 -0.33630 -0.33423 -0.33107 -0.32931 -0.32784 -0.32577 -0.32179 -0.32050 -0.00567 0.01803 0.02420 0.03027 0.06404 0.06728 0.07713 0.08185 0.08744 0.10903 0.11395 0.12317 0.12455 0.12893 0.13171 0.14074 0.14301 0.15736 0.15757 0.16339 0.16682 0.17195 0.18024 0.18191 0.18857 0.19741 0.19884 0.20668 0.20755 0.21368 0.22094 0.22383 0.22796 0.23110 0.23777 0.24084 0.24390 0.24553 0.25660 0.25796 0.26107 0.26799 0.27070 0.28005 0.28154 0.28337 0.29194 0.29334 0.29764 0.30246 0.30276 0.30528 0.31796 0.32439 0.33031 0.33524 0.35797 0.36932 0.37801 0.38546 0.40087 0.41314 0.42512 0.44275 0.44754 0.45800 0.46906 0.47778 0.48225 0.49578 0.49896 0.50880 0.51169 0.52238 0.52640 0.52955 0.53382 0.54737 0.55604 0.57157 0.58769 0.59477 0.60425 0.60863 0.61288 0.61635 0.62760 0.63588 0.65247 0.65614 0.66644 0.67602 0.69333 0.69987 0.70534 0.78290 0.93997 0.95281 0.96276 0.96771 0.97390 0.97915 0.98613 0.99865 1.00030 1.01637 1.01663 1.02782 1.03999 1.04311 1.05399 1.06010 1.06582 1.06756 1.08244 1.08669 1.09304 1.09789 1.10671 1.11178 1.12087 1.13808 1.14507 1.16700 1.20059 1.21631 1.23698 1.25645 1.25943 1.27483 1.28438 1.29088 1.29539 1.31614 1.32773 1.33708 1.34685 1.35845 1.36397 1.37384 1.37671 1.38194 1.39680 1.40473 1.40755 1.42476 1.43606 1.44765 1.47131 1.47699 1.48797 1.50585 1.50764 1.51816 1.52512 1.54015 1.55952 1.56471 1.57360 1.59049 1.59527 1.60240 1.61668 1.62858 1.62990 1.65341 1.66524 1.67058 1.68857 1.69947 1.70384 1.72512 1.73702 1.75833 1.76201 1.79197 1.79669 1.81505 1.82226 1.86624 1.88556 1.95869 2.01237 2.02999 2.03818 2.05695 2.08178 2.12777 2.14471 2.15571 2.21910 2.22528 2.23227 2.24429 2.27658 2.29773 2.30370 2.31485 2.33193 2.34377 2.36574 2.39855 2.42436 2.46558 2.48620 2.51630 2.55623 2.56216 2.59841 2.63190 2.67943 2.68905 2.70445 2.71309 2.72214 2.73052 2.76015 2.77194 2.79909 2.82502 2.84155 2.86925 2.88485 2.95127 3.06282 3.08168 3.08473 3.09635 3.10151 3.10913 3.12533 3.13167 3.13319 3.13521 3.14287 3.15181 3.15527 3.15950 3.17045 3.19217 3.23810 3.29861 3.31178 3.31514 3.31652 3.32108 3.33652 3.34168 3.36728 3.36918 3.47861 3.53344 3.66720 3.66971 3.69333 3.70062 3.71473 3.72107 3.73919 3.78962 3.80952 3.82277 3.83125 3.83947 3.85307 3.87789 3.88309 3.90016 3.90495 3.90917 3.91629 3.92087 3.92502 3.93891 3.95022 3.96059 3.97013 3.97455 4.09927 4.21960 4.24071 4.36359 4.64746 4.69358 4.98070 4.99872 5.01008 5.02555 5.03194 5.03284 5.04550 5.12205 5.24313 5.34827 5.38185 5.39545 5.41152 5.43860 5.44535 5.49166 5.49965 5.57427 5.62978 5.63403 5.65234 5.67253 5.67655 5.68819 5.73195 5.73804 5.77841 6.34435 6.36413 6.41220 6.42313 6.47886 6.51573 6.57302 6.64221 6.65313 14.56413 49.87831 49.89519 49.91050 49.91302 49.91993 49.92907 49.94505 49.96150 49.99290 66.83580 66.84859 66.86968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.900791 -0.441029 -0.419247 -0.462601 0.331548 0.347447 0.397242 0.431454 0.322566 0.372607 0.324087 0.376974 0.358905 0.324052 0.430768 0.348612 0.391728 0.366795 0.482208 0.507717 0.373134 0.296975 -0.755830 -0.674403 -0.665526 -0.750260 -0.690564 -0.776981 -0.736729 -0.652882 -0.659557 -0.00000 1.3092 -0.9929 -2.1630 2.7163 -49.1731 -97.0580 -97.5896 7.0391 -3.6822 3.7487 32.1004 -15.7844 -16.3160 7.0391 -3.6822 3.7487 36.6687 -15.7617 -32.3553 16.6688 -15.3842 38.9556 -6.6899 -43.3813 -15.7612 9.4554 -877.9160 -1656.0241 -1106.9745 80.1301 -124.5876 18.6623 -4.8578 39.9952 30.4473 -420.0300 -503.0267 -423.9627 22.4944 -3.5772 32.4844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0422664 RMSD=7.643e-09 Dipole=-0.5206373,0.0857051,0.929323 Quadrupole=24.5350443,-15.1966996,-9.3383447,3.0301429,0.1826746,-0.7770116 PG=C01 [X(B1F3H18O9)] 0 0.3947664124 -1.0960094151 1.2293831181 0 0.0032744553 -0.8601127994 -0.1079155772 0 -0.4458105023 -2.121787797 1.7642330065 0 1.7356513108 -1.5977202281 1.2234371587 0 0.4191443111 0.0237558585 2.9078730279 0 -1.1637709441 1.1519544695 1.4175147828 0 0.0334929767 0.6299334042 -2.6868973344 0 -0.8057564811 2.4991236078 0.0316250393 0 -3.4651016132 -2.4977750438 0.5249852574 0 -2.2549157606 1.1979407002 0.307518909 0 -1.9448887211 -2.2841689897 0.6082017618 0 -1.4280704643 0.8421373846 -2.1805553023 0 4.1666265002 -0.2406268305 -0.7607116956 0 2.8910561352 -0.7590268815 -0.0550729339 0 -2.7864407692 -0.7012290805 -0.7615630278 0 -3.7087396815 0.3618173523 -1.4248089671 0 2.496763726 1.3531848342 0.1185051581 0 1.4324853662 1.3548203876 1.2354798653 0 0.7953091693 2.5139777468 -0.1966110322 0 -0.2476939515 2.2464874681 -1.4676644208 0 2.0351420123 -0.4300889769 -2.1419434539 0 0.7285368403 -1.1735003065 -1.9659583403 0 0.2775790142 0.141729427 1.9609129862 0 -1.792740866 1.7579318193 0.9702960375 0 -2.6880614224 -2.3131375393 -0.017560623 0 -0.673800041 1.3079953746 -2.6010635881 0 3.210363981 -0.1162464893 -0.7122063225 0 -2.8063738521 0.2193230082 -1.1126551554 0 1.9486471387 1.9602388792 0.6585529514 0 -0.0865820484 2.8224448587 -0.6276341907 0 1.2482967691 -0.7183712028 -2.6453080948 Gaussian 16 15-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3948,-1.096,1.2294;.0033,-.8601,-.1079;-.4458,-2.1218,1.7642;1.7357,-1.5977,1.2234;.4191,.0238,2.9079;-1.1638,1.152,1.4175;.0335,.6299,-2.6869;-.8058,2.4991,.0316;-3.4651,-2.4978,.525;-2.2549,1.1979,.3075;-1.9449,-2.2842,.6082;-1.4281,.8421,-2.1806;4.1666,-.2406,-.7607;2.8911,-.759,-.0551;-2.7864,-.7012,-.7616;-3.7087,.3618,-1.4248;2.4968,1.3532,.1185;1.4325,1.3548,1.2355;.7953,2.514,-.1966;-.2477,2.2465,-1.4677;2.0351,-.4301,-2.1419;.7285,-1.1735,-1.966;.2776,.1417,1.9609;-1.7927,1.7579,.9703;-2.6881,-2.3131,-.0176;-.6738,1.308,-2.6011;3.2104,-.1162,-.7122;-2.8064,.2193,-1.1127;1.9486,1.9602,.6586;-.0866,2.8224,-.6276;1.2483,-.7184,-2.6453; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF50 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 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1114.9872550592 31 31 31 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) -0.0354160995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413252 0.000000 1.429984 2.301834 0.000000 1.431685 2.306013 2.307787 0.000000 2.017869 3.170040 2.580585 2.683226 0.000000 2.741856 2.781609 3.369432 4.000628 2.449412 0.000000 4.294956 2.978640 5.254927 4.811497 5.640712 4.307220 0.000000 3.975030 3.458102 4.948163 4.966216 3.987559 1.965637 3.404200 0.000000 4.166498 3.887433 3.285304 5.324074 5.208036 4.406048 5.686731 5.681947 0.000000 3.623928 3.083439 4.051602 4.957747 3.910390 1.557178 3.811296 1.967043 3.894888 0.000000 2.696586 2.517161 1.900003 3.794219 4.025377 3.615533 4.823242 4.950753 1.537400 3.508791 0.000000 4.325139 3.040105 5.031008 5.248734 5.474856 3.621043 1.561275 2.833129 4.756518 2.645899 4.221144 0.000000 4.349607 4.259508 5.584683 3.418799 5.250908 5.924280 4.642290 5.732244 8.061700 6.666843 6.587914 5.872731 0.000000 2.827516 2.890034 4.037533 1.916495 3.937276 4.718261 4.125697 4.928436 6.615168 5.517447 5.113937 5.073091 1.547173 0.000000 3.773566 2.869671 3.725075 5.019287 4.926067 3.288727 3.664824 3.846364 2.311572 2.243279 2.256139 2.498137 6.968307 5.721577 0.000000 5.099878 4.123878 5.194708 6.363520 5.993817 3.896150 3.958416 3.888006 3.469629 2.411155 3.774327 2.450166 7.926245 6.832992 1.555827 0.000000 3.413355 3.341772 4.841756 3.241606 3.723501 3.889400 3.802772 3.496765 7.109076 4.757971 5.761807 4.577245 2.470162 2.155698 5.736496 6.470927 0.000000 2.661478 2.958595 3.986776 2.968089 2.365479 2.610524 4.227018 2.787189 6.271655 3.805608 5.004236 4.484966 3.742427 2.874249 5.100476 5.873277 1.542830 0.000000 3.902038 3.466940 5.184169 4.450488 3.997565 2.880712 3.214267 1.617320 6.617361 3.360055 5.583782 3.416797 4.389970 3.889055 4.846200 5.140693 2.083671 1.949493 0.000000 4.342707 3.400422 5.437485 5.094469 4.952831 3.218922 2.044222 1.619607 6.068805 2.877441 5.264650 1.968172 5.115833 4.569495 3.953840 3.941149 3.293322 3.305308 1.665828 0.000000 3.807903 2.907005 4.926985 3.574751 5.321473 5.040402 2.329640 4.623353 6.452946 5.201437 5.180884 3.689701 2.546944 2.279434 5.022612 5.842395 2.915954 3.867310 3.740192 3.581906 0.000000 3.213661 2.019044 4.024011 3.371422 5.028258 4.520670 2.062817 4.453376 5.054217 4.437727 3.873898 2.959696 3.760762 2.915435 3.745487 4.726464 3.722332 4.139705 4.090543 3.591328 1.513555 0.000000 1.442521 2.314948 2.384426 2.386531 0.964724 1.842098 4.679750 3.233122 4.799639 3.203564 3.557271 4.533384 4.762156 3.421377 4.184575 5.234720 3.128398 1.825281 3.248156 4.057223 4.499937 4.165755 0.000000 3.605176 3.352964 4.182915 4.875862 3.413797 0.981232 4.240586 1.550679 4.594141 0.983092 4.061138 3.301443 6.519562 5.415202 3.167688 3.369973 4.391949 3.261120 2.937904 2.927372 5.396865 4.855072 2.807073 0.000000 3.541200 3.059858 2.870382 4.649853 4.865589 4.048428 4.816003 5.167528 0.965525 3.552599 0.971969 4.027640 7.199606 5.791651 1.778051 3.190222 6.351602 5.657113 5.955415 5.371068 5.510674 4.094896 4.328482 4.283814 0.000000 4.646869 3.372671 5.556186 5.373588 5.761266 4.051345 0.983564 2.892620 5.661045 3.312385 4.981837 0.981211 5.405077 4.843847 3.447317 3.389644 4.177388 4.376951 3.064974 1.531968 3.251168 2.920227 4.803845 3.769493 4.883067 0.000000 3.557709 3.347227 4.850006 2.848905 4.573345 5.027634 3.814276 4.850017 7.194732 5.712811 5.746303 4.958792 0.965537 0.973113 6.025472 6.972112 1.832631 3.019664 3.607826 4.255748 1.877177 2.974751 3.976600 5.601287 6.332479 4.547854 0.000000 4.178821 3.173138 4.396538 5.421159 5.158184 3.157484 3.272871 3.241811 3.240125 1.810716 3.157685 1.851494 6.997010 5.876764 0.985433 0.965406 5.560995 4.977049 4.367688 3.283637 4.992138 3.894057 4.354722 2.780909 2.761627 2.819297 6.039379 0.000000 3.475780 3.510888 4.859928 3.608813 3.338980 3.304012 4.077936 2.875791 7.014300 4.286521 5.759961 4.551144 3.431844 2.965097 5.614374 6.237097 0.980101 0.982751 1.538870 3.070285 3.682924 4.265800 2.792058 3.759800 6.341762 4.234117 2.789749 5.364531 0.000000 4.362854 3.720136 5.504136 5.126876 4.537426 2.851931 3.010330 1.027799 6.406845 2.866216 5.572979 2.851802 5.243081 4.692664 4.441109 4.450865 3.064168 2.816502 1.028914 1.031181 4.168192 4.292215 3.744252 2.568569 5.789136 2.555935 4.417342 3.795887 2.557310 0.000000 3.985518 2.829935 4.927842 3.997244 5.663574 5.081606 1.815325 4.662336 5.952576 4.966280 4.820112 3.132750 3.506650 3.067512 4.452853 5.218107 3.672694 4.403699 4.080367 3.523524 0.977552 0.968922 4.785325 5.334096 4.994322 2.793309 2.819423 4.434935 4.310561 4.288390 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1061,-1.7011,-.3402;.185,-.6391,.5456;.9558,-2.655,-.2547;-1.3021,-2.3467,.1096;-.3299,-1.8451,-2.3405;.9205,.232,-1.9916;-.2482,2.0596,1.7294;.2335,2.0399,-1.6404;3.9466,-1.6171,.6231;1.9421,1.1458,-1.2527;2.4199,-1.7961,.5989;1.1439,2.2036,1.0374;-4.029,-.5739,1.1628;-2.6507,-1.1524,.7638;2.8504,.4176,.6649;3.4949,1.8194,.4645;-2.7293,.4584,-.6667;-1.6603,-.0047,-1.6782;-1.337,1.878,-1.2894;-.2974,2.636,-.2312;-1.9489,.5219,2.1422;-.5056,.0929,2.296;-.2451,-1.1575,-1.6691;1.3865,1.0926,-2.062;3.1328,-1.2987,1.0337;.2935,2.6712,1.1818;-3.1231,-.3211,.9445;2.6559,1.3464,.3993;-2.3141,.7113,-1.5177;-.558,2.5472,-1.2249;-1.1325,.7531,2.6276; 0.4881703 0.4623190 0.3718826 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= 669 RedAO= T EigKep= 4.43D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04911293410 -1013.08759880721 -0.038485873114 -1013.08777012172 -0.000171314506 -1013.08792854534 -0.000158423623 -1013.08793751232 -0.000008966983 -1013.08793843213 -0.000000919808 -1013.08793845764 -0.000000025512 -1013.08793846989 -0.000000012245 -1013.08793847004 -0.000000000147 -1013.08793847 9 1.009602486629e+03 -4.631231951375e+03 1.493578414928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3175.700S Fri Mar 15 01:45:15 2024 -24.64267 -24.64128 -24.63970 -19.17024 -19.13925 -19.13230 -19.13101 -19.12677 -19.12632 -19.12576 -19.12265 -19.12033 -6.84442 -1.19417 -1.15126 -1.15019 -1.07549 -1.02936 -1.02619 -1.01967 -1.01659 -1.01257 -1.00872 -1.00305 -0.99833 -0.57336 -0.56925 -0.55647 -0.54904 -0.54129 -0.53974 -0.53615 -0.53354 -0.52940 -0.52349 -0.51974 -0.49933 -0.49140 -0.44256 -0.43397 -0.42922 -0.42383 -0.42026 -0.41571 -0.41101 -0.40721 -0.40216 -0.39445 -0.38753 -0.38258 -0.38126 -0.36928 -0.35857 -0.33652 -0.33443 -0.33123 -0.32945 -0.32794 -0.32586 -0.32128 -0.32063 -0.00611 0.01724 0.02324 0.02942 0.06203 0.06497 0.07547 0.08077 0.08532 0.10719 0.11200 0.12166 0.12297 0.12705 0.12975 0.13841 0.14079 0.15541 0.15559 0.15889 0.16523 0.16996 0.17702 0.17918 0.18125 0.19474 0.19530 0.20192 0.20426 0.20497 0.21739 0.22023 0.22493 0.22650 0.22986 0.23297 0.23921 0.24207 0.24551 0.25261 0.25703 0.26262 0.26774 0.27374 0.27549 0.27953 0.28458 0.28838 0.28922 0.29321 0.29744 0.30032 0.30429 0.31664 0.32223 0.32498 0.35067 0.35550 0.36139 0.36862 0.37250 0.38972 0.40085 0.41494 0.42440 0.42597 0.43766 0.44104 0.45347 0.46838 0.46973 0.47902 0.48768 0.49051 0.49589 0.49770 0.50082 0.50694 0.51671 0.52000 0.52913 0.53355 0.54322 0.55347 0.56016 0.56615 0.57107 0.58146 0.58623 0.59115 0.60328 0.60697 0.61199 0.61873 0.63177 0.63762 0.64165 0.65435 0.66021 0.67096 0.67804 0.68158 0.68782 0.70002 0.70784 0.72640 0.74048 0.74607 0.76136 0.77187 0.77301 0.78001 0.79658 0.80951 0.81659 0.82563 0.83560 0.83931 0.84889 0.85511 0.86218 0.86730 0.87327 0.89077 0.90021 0.91150 0.91713 0.92210 0.93067 0.93290 0.93999 0.94612 0.95144 0.96254 0.96549 0.96828 0.98085 0.99454 0.99683 1.00145 1.00474 1.00669 1.02326 1.02889 1.03452 1.03615 1.04350 1.04567 1.05180 1.05577 1.06918 1.07066 1.07754 1.08250 1.09245 1.09728 1.10219 1.11962 1.12190 1.13839 1.14448 1.14950 1.15789 1.16661 1.17104 1.18229 1.18422 1.20021 1.20656 1.21768 1.22540 1.22643 1.24630 1.25369 1.25922 1.26908 1.27065 1.28452 1.29052 1.29211 1.30669 1.31551 1.31636 1.33002 1.33347 1.35063 1.35188 1.35425 1.36982 1.37328 1.37636 1.39361 1.39737 1.40420 1.41248 1.41720 1.42823 1.43932 1.44267 1.46094 1.46349 1.46812 1.47747 1.49071 1.49556 1.50270 1.50588 1.51987 1.52891 1.53240 1.54541 1.56349 1.57498 1.57680 1.58595 1.59044 1.59871 1.60867 1.61872 1.63186 1.63692 1.64315 1.66584 1.67355 1.68112 1.71427 1.71882 1.73525 1.73866 1.74886 1.76729 1.77818 1.80103 1.80634 1.81674 1.82585 1.84523 1.86373 1.88585 1.91047 1.93305 1.95038 1.97467 1.97769 1.98929 2.02465 2.04019 2.04763 2.04969 2.08356 2.11318 2.12357 2.15609 2.16322 2.18614 2.20193 2.22457 2.22826 2.23931 2.25309 2.26591 2.27143 2.30250 2.31143 2.35461 2.38830 2.40358 2.41878 2.53253 2.58045 2.59070 2.69769 2.71404 2.72897 2.73604 2.75675 2.76213 2.77779 2.78375 2.78918 2.81236 2.81973 2.83352 2.83768 2.84378 2.86266 2.87770 2.91561 2.95543 2.99489 3.00069 3.01880 3.03732 3.07805 3.12774 3.15170 3.16636 3.17780 3.21569 3.22712 3.24162 3.26048 3.26841 3.28298 3.29600 3.31317 3.32001 3.32493 3.33935 3.35835 3.36903 3.39126 3.39408 3.40034 3.41977 3.42433 3.43449 3.45092 3.45211 3.46155 3.46959 3.47911 3.48001 3.49569 3.50494 3.50908 3.51140 3.53398 3.53665 3.54840 3.55721 3.56478 3.58056 3.59553 3.59761 3.60916 3.62892 3.64666 3.66601 3.75964 3.79410 3.83936 3.84356 3.90814 3.93837 3.94993 3.97520 3.99369 4.00931 4.02788 4.05030 4.05620 4.06232 4.07606 4.08166 4.10220 4.11177 4.12562 4.14648 4.16374 4.17140 4.18285 4.20094 4.22900 4.24380 4.26751 4.27351 4.30823 4.32349 4.33919 4.35199 4.35927 4.37327 4.37934 4.40531 4.41680 4.43799 4.62322 4.63754 4.63998 4.65111 4.67420 4.68647 4.69198 4.70880 4.72357 4.72716 4.74132 4.74976 4.75476 4.76012 4.78286 4.78481 4.79407 4.81927 4.83626 4.84862 4.85478 4.88120 4.89091 4.89449 4.90215 4.91829 4.92390 4.93846 4.97807 4.98794 5.00013 5.01025 5.02227 5.04663 5.05716 5.05844 5.06982 5.08119 5.08438 5.11090 5.12273 5.14934 5.15823 5.16268 5.18216 5.19229 5.20683 5.22192 5.23588 5.24220 5.24563 5.26447 5.28485 5.28902 5.29701 5.30829 5.31704 5.32223 5.33641 5.34744 5.35544 5.37913 5.38849 5.39171 5.39906 5.40331 5.41630 5.42171 5.43156 5.43823 5.44016 5.45301 5.45751 5.46777 5.47883 5.49896 5.52830 5.54952 5.55274 5.56074 5.56822 5.57330 5.58008 5.58350 5.59181 5.59587 5.60167 5.60917 5.61721 5.61899 5.63864 5.64133 5.66510 5.69801 5.70290 5.73084 5.75402 5.76360 5.77863 5.79164 5.81110 5.82263 5.86846 5.89329 5.89821 5.91410 5.96070 5.97532 5.99713 6.12075 6.45456 6.48663 6.52887 6.56064 6.58810 6.62454 6.65463 6.65616 6.65776 6.68427 6.70734 6.73159 6.73881 6.75105 6.76008 6.77958 6.81138 6.86411 6.87140 6.92142 6.94771 6.95617 6.96311 6.98218 6.99591 7.00202 7.01684 7.02331 7.03035 7.04611 7.06163 7.07522 7.07896 7.08984 7.12941 7.13541 7.14201 7.15889 7.16648 7.24901 7.33237 7.38020 7.40422 7.43334 7.47367 7.66318 8.05872 8.09526 14.36292 14.36819 14.37786 14.37889 14.38711 14.39206 14.39427 14.40403 14.41271 14.41674 14.42006 14.42464 14.42645 14.43537 14.44502 14.45098 14.45916 14.46336 14.46850 14.47664 14.48874 14.49512 14.50465 14.51318 14.51633 14.53413 14.59563 14.66499 14.67087 14.68005 14.68230 14.68878 14.69669 14.69921 14.71230 14.85643 14.89230 14.98979 15.05165 15.06194 15.06619 15.07439 15.07519 15.08018 15.10469 16.04221 19.35936 19.37032 19.37686 19.38195 19.40237 19.41494 19.43616 19.44171 19.46640 19.50232 19.52846 19.53976 19.60089 19.63343 19.66937 50.00530 50.02039 50.02589 50.03814 50.05027 50.06930 50.08277 50.10198 50.19739 66.99749 67.06554 67.07667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.202377 -0.379577 -0.487315 -0.536676 0.314907 0.427419 0.451848 0.542014 0.298666 0.429252 0.360726 0.427212 0.315869 0.349763 0.468281 0.307480 0.424175 0.447502 0.609393 0.614477 0.394084 0.341657 -0.965607 -0.854491 -0.699622 -0.886661 -0.667511 -0.752633 -0.895363 -0.840688 -0.760959 -0.00000 1.2192 -0.5464 -2.1426 2.5250 -49.1338 -95.5807 -96.1198 6.7212 -3.4943 3.6100 31.1443 -15.3026 -15.8417 6.7212 -3.4943 3.6100 35.0082 -11.9953 -31.8500 16.0222 -13.3412 38.4954 -6.6322 -40.8622 -15.8507 8.8762 -879.2222 -1633.4235 -1090.8413 77.0437 -120.5751 18.8501 -4.3256 38.0014 29.9405 -419.9531 -496.7207 -418.2533 20.8337 -3.3701 30.1742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 15-Mar-2024 0 Single Point 9-agua-BF3/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0879385 RMSD=7.914e-09 Dipole=-0.5193294,0.2250652,0.8164 Quadrupole=23.7623552,-14.680513,-9.0818422,3.0245324,0.1760591,-0.7598618 PG=C01 [X(B1F3H18O9)] 0 0.3947664124 -1.0960094151 1.2293831181 0 0.0032744553 -0.8601127994 -0.1079155772 0 -0.4458105023 -2.121787797 1.7642330065 0 1.7356513108 -1.5977202281 1.2234371587 0 0.4191443111 0.0237558585 2.9078730279 0 -1.1637709441 1.1519544695 1.4175147828 0 0.0334929767 0.6299334042 -2.6868973344 0 -0.8057564811 2.4991236078 0.0316250393 0 -3.4651016132 -2.4977750438 0.5249852574 0 -2.2549157606 1.1979407002 0.307518909 0 -1.9448887211 -2.2841689897 0.6082017618 0 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