Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization 9-agua-BF3/ CONF242 gas EM64L-G16RevC.01 13-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 opt freq 211.8008096 0 1 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:.6462,-1.0113,1.459;-.0776,-.7464,.2489;.893,.2954,2.0693;-.1386,-1.7524,2.3493;2.3653,-1.9935,1.8271;-2.3592,1.4424,1.2856;-1.6481,-.3416,-2.3898;-1.4869,2.0142,-.5405;-1.6455,-1.189,-.3168;-2.8735,.6813,.0231;-2.9987,-1.8824,-.6861;-.212,-.2282,-3.0327;2.1042,1.222,-.5117;1.3947,1.5401,.8089;-1.9846,.1162,3.1643;-.7326,.8635,2.7084;1.7708,-.821,-4.0402;1.9339,-.8132,-2.4865;.1733,2.1063,-.7997;-.8315,1.4238,-1.9432;2.5846,-.9422,-.2498;3.8524,-.428,-1.031;1.8798,-1.645,1.0736;-2.6267,1.5693,.3433;-2.496,-1.0662,-.787;-1.0494,.2693,-2.8556;1.5605,1.9119,-.077;-1.69,.9768,2.8419;1.3047,-1.0059,-3.2171;-.7413,2.1898,-1.2413;2.8894,-.3828,-1.0228; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124568/Gau-50019.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124568/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF242 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 3 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 14 16 23 24 28 25 26 24 30 25 24 25 26 29 27 31 27 28 28 29 29 31 27 30 26 30 23 31 31 1.4347 1.4632 1.3992 1.4394 1.7246 1.841 1.8367 0.9617 0.9877 1.7569 1.9527 0.9739 1.5094 1.0383 0.9795 0.9757 0.9639 0.99 1.7144 0.9801 1.8583 0.975 0.9651 0.9733 0.9639 0.9832 1.8002 1.5761 1.0191 1.4876 1.0429 1.6559 1.0017 0.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 25 2 27 3 3 1 1 5 6 6 8 7 7 9 7 7 12 13 13 14 6 6 15 12 12 17 8 8 19 13 13 13 18 18 21 1 1 1 1 1 1 2 3 3 3 7 9 13 14 16 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 31 31 31 3 4 23 4 23 23 9 14 16 16 26 25 31 27 28 5 21 21 8 10 10 9 11 11 12 20 20 14 19 19 15 16 16 17 18 18 19 20 20 18 21 22 21 22 22 105.7785 110.575 106.7326 107.5914 111.1216 114.7014 133.4698 111.3581 105.7891 105.6833 153.1526 156.1519 164.65 157.8576 162.619 112.4869 113.073 124.4055 113.0764 105.3476 105.4906 93.6433 128.7968 107.2425 106.8825 106.4711 112.0771 103.2278 111.8194 108.3003 114.5805 106.4987 104.02 115.6352 113.4097 106.7098 109.7642 105.5387 108.0028 101.8772 98.1374 117.7061 109.4191 120.7981 106.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 24 24 26 29 27 26 23 24 24 26 29 27 26 23 6 8 12 18 19 20 21 6 8 12 18 19 20 21 28 30 29 31 30 30 31 28 30 29 31 30 30 31 2 1 1 2 2 1 7 2 1 1 2 2 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3328 176.078 172.709 177.1614 177.1943 173.5502 181.2339 171.0232 183.7883 182.9933 179.1922 184.6534 171.6769 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 D65 D66 D67 3 4 23 2 2 4 4 23 23 2 2 3 3 4 4 1 1 16 1 14 1 1 1 5 5 5 8 8 10 10 26 26 25 25 6 6 10 10 2 2 7 7 20 20 31 31 27 27 27 3 3 3 3 7 7 12 12 13 13 14 14 12 12 12 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 23 23 23 23 23 23 24 24 24 24 7 7 7 7 24 24 24 24 9 9 26 26 26 26 13 13 13 13 13 14 14 16 16 26 26 26 26 27 27 27 27 29 29 29 29 29 29 2 2 2 3 3 3 3 3 3 23 23 23 23 23 23 9 14 14 16 16 31 31 31 31 31 31 28 28 28 28 25 25 26 26 30 30 30 30 25 25 29 29 29 29 27 27 31 31 31 27 27 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 9 9 9 14 16 14 16 14 16 5 21 5 21 5 21 25 27 27 28 28 13 18 22 13 18 22 15 16 15 16 9 11 12 20 19 20 19 20 7 11 17 18 17 18 14 19 18 21 22 13 19 6 15 8 19 8 19 8 20 8 20 13 21 22 13 21 22 -118.4093 -2.208 123.1685 -42.2144 72.1294 -160.4239 -46.0801 73.2456 -172.4105 -170.3364 42.4126 74.7958 -72.4552 -47.5017 165.2473 143.8179 8.6857 -105.7239 -23.1541 95.0429 28.8396 -74.4183 149.678 -111.366 145.3762 9.4725 -129.9425 -17.8652 -18.8986 93.1787 -51.2245 -166.8371 99.1298 -20.8254 9.5543 123.8492 -103.8694 10.4255 46.2865 178.9066 144.0709 -93.228 -100.9613 21.7398 27.6397 -88.5634 97.9848 -13.9331 -127.474 -50.5645 68.1138 -55.9909 65.4161 -12.7299 103.4575 -128.4732 -12.2858 121.6008 7.9713 9.1743 -104.4552 -24.6453 77.3316 -157.5234 103.3775 -154.6455 -29.5006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1106.8882877684 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= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00076 0.00102 0.00254 0.00382 0.00450 0.00560 0.00673 0.00773 0.00856 0.00938 0.01069 0.01288 0.01579 0.01749 0.02031 0.02104 0.02439 0.02676 0.02849 0.03125 0.03378 0.03503 0.03686 0.03888 0.03996 0.04342 0.04429 0.04608 0.04823 0.05148 0.05470 0.05578 0.05827 0.06118 0.06269 0.06650 0.06903 0.07147 0.07235 0.07445 0.07813 0.07897 0.08135 0.08662 0.08890 0.09435 0.09565 0.10033 0.10443 0.10531 0.11095 0.11333 0.11917 0.12201 0.12473 0.12953 0.13308 0.14010 0.15641 0.15889 0.17539 0.18548 0.19223 0.32145 0.37438 0.38202 0.39991 0.40976 0.41236 0.44618 0.46240 0.47174 0.48821 0.49654 0.49884 0.50321 0.51472 0.51919 0.52234 0.53208 0.54431 0.54559 0.54705 0.55198 0.56592 0.59339 -3.07983645e-07 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 A58 A59 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 D65 D66 D67 2.69678 2.77051 2.62409 2.71584 3.25692 3.48285 3.38351 1.81442 1.86006 3.31215 3.65225 1.83954 2.85103 1.95542 1.84811 1.84033 1.81787 1.86084 3.26536 1.84557 3.56541 1.83906 1.81732 1.84013 1.81590 1.84997 3.42078 2.92230 1.93304 2.82164 1.96200 3.17635 1.87853 1.81820 1.84622 1.93485 1.87206 1.87129 1.92937 2.00414 2.32030 1.93868 1.97747 1.88941 2.69257 2.73347 2.84140 2.79719 2.87777 1.96387 1.97478 2.22979 1.99079 1.84508 1.84245 1.67430 2.21152 1.86945 1.85816 1.85637 1.93534 1.80769 1.97838 1.87534 2.13646 1.87448 1.84749 2.14991 2.03459 1.86597 1.90398 1.83819 1.88909 1.71410 1.71767 2.06780 1.93868 2.12300 1.86139 2.97345 3.08961 3.05169 3.06735 3.09626 3.06010 2.99414 3.09442 2.98944 3.20990 3.25057 3.12841 3.23432 2.99505 -1.77928 0.24361 2.44417 -0.79822 1.33298 -2.86392 -0.73272 1.22285 -2.92914 -2.91587 0.68093 1.36244 -1.32395 -0.75719 2.83961 2.39121 0.33588 -1.84572 -1.44075 0.71768 0.60260 -1.12989 2.72976 -1.94835 2.60234 0.17881 -2.76451 -0.66444 -0.80692 1.29315 -0.96107 -2.99466 1.70677 -0.35811 0.25385 2.24201 -1.73939 0.24876 0.69745 2.99013 2.40711 -1.53028 -1.89416 0.45164 0.34976 -1.67690 1.76367 -0.20631 -2.19929 -0.96230 1.13595 0.15288 2.46177 -0.25727 1.74697 -2.25040 -0.24617 2.15528 0.17892 0.18003 -1.79633 -0.41958 1.34864 -2.68655 2.03296 -2.48201 -0.23401 0.00007 0.00002 0.00007 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00029 -0.00039 -0.00029 -0.00015 -0.00046 -0.00031 -0.00144 -0.00140 0.00134 0.00146 -0.00003 0.00001 0.00006 0.00010 0.00001 -0.00005 -0.00015 0.00073 -0.00038 0.00050 0.00037 0.00017 0.00021 0.00030 0.00049 -0.00013 0.00007 0.00085 0.00063 -0.00067 -0.00058 -0.00055 -0.00046 0.00001 -0.00018 -0.00017 -0.00037 -0.00033 -0.00050 -0.00014 0.00089 0.00071 0.00108 2.69664 2.77074 2.62408 2.71597 3.25650 3.48297 3.38468 1.81444 1.86008 3.31204 3.65125 1.83958 2.85108 1.95544 1.84815 1.84035 1.81789 1.86084 3.26539 1.84561 3.56487 1.83908 1.81733 1.84009 1.81593 1.85001 3.42085 2.92195 1.93314 2.82111 1.96217 3.17674 1.87852 1.81822 1.84619 1.93496 1.87209 1.87129 1.92929 2.00412 2.32036 1.93863 1.97734 1.88941 2.69289 2.73343 2.84175 2.79686 2.87722 1.96372 1.97477 2.22982 1.99070 1.84520 1.84220 1.67421 2.21148 1.86948 1.85819 1.85616 1.93530 1.80766 1.97851 1.87547 2.13615 1.87463 1.84759 2.15074 2.03442 1.86598 1.90406 1.83825 1.88909 1.71385 1.71759 2.06757 1.93868 2.12351 1.86135 2.97383 3.08941 3.05176 3.06741 3.09654 3.05993 2.99431 3.09471 2.98968 3.20993 3.25036 3.12843 3.23416 2.99495 -1.77966 0.24326 2.44387 -0.79799 1.33308 -2.86380 -0.73273 1.22305 -2.92907 -2.91607 0.68095 1.36230 -1.32386 -0.75724 2.83978 2.39172 0.33556 -1.84584 -1.44140 0.71688 0.60221 -1.12998 2.72899 -1.94836 2.60263 0.17843 -2.76480 -0.66459 -0.80738 1.29284 -0.96251 -2.99606 1.70811 -0.35665 0.25382 2.24202 -1.73934 0.24886 0.69746 2.99008 2.40696 -1.52955 -1.89454 0.45213 0.35013 -1.67673 1.76389 -0.20602 -2.19880 -0.96243 1.13602 0.15373 2.46240 -0.25794 1.74639 -2.25095 -0.24662 2.15529 0.17874 0.17986 -1.79669 -0.41991 1.34813 -2.68669 2.03385 -2.48130 -0.23293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.001252 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.035053e-07 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 3 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 14 16 23 24 28 25 26 24 30 25 24 25 26 29 27 31 27 28 28 29 29 31 27 30 26 30 23 31 31 1.4271 1.4661 1.3886 1.4372 1.7235 1.843 1.7905 0.9602 0.9843 1.7527 1.9327 0.9734 1.5087 1.0348 0.978 0.9739 0.962 0.9847 1.728 0.9766 1.8867 0.9732 0.9617 0.9738 0.9609 0.979 1.8102 1.5464 1.0229 1.4931 1.0382 1.6809 0.9941 0.9622 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 25 2 27 3 3 1 1 5 6 6 8 7 7 9 7 7 12 13 13 14 6 6 15 12 12 17 8 8 19 13 13 13 18 18 21 1 1 1 1 1 1 2 3 3 3 7 9 13 14 16 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 31 31 31 3 4 23 4 23 23 9 14 16 16 26 25 31 27 28 5 21 21 8 10 10 9 11 11 12 20 20 14 19 19 15 16 16 17 18 18 19 20 20 18 21 22 21 22 22 105.7806 110.859 107.2612 107.2172 110.5448 114.8289 132.9432 111.0784 113.3007 108.2554 154.2728 156.6165 162.7999 160.2675 164.8839 112.5216 113.1465 127.7575 114.0641 105.7155 105.5649 95.9302 126.7106 107.1115 106.4648 106.362 110.8866 103.5729 113.3529 107.4489 122.41 107.3996 105.8535 123.181 116.5735 106.9122 109.0901 105.3207 108.2369 98.2109 98.4155 118.4762 111.0784 121.6392 106.6497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 24 24 26 29 27 26 23 24 24 26 29 27 26 6 8 12 18 19 20 21 6 8 12 18 19 20 28 30 29 31 30 30 31 28 30 29 31 30 30 2 1 1 2 2 1 7 2 1 1 2 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0216 174.8492 175.7461 177.4024 175.3308 171.5514 177.297 171.2822 183.9138 186.2439 179.2449 185.3129 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 D65 D66 3 4 23 2 2 4 4 23 23 2 2 3 3 4 4 1 1 16 1 14 1 1 1 5 5 5 8 8 10 10 26 26 25 25 6 6 10 10 2 2 7 7 20 20 31 31 27 27 27 3 3 3 3 7 7 12 12 13 13 14 14 12 12 12 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 23 23 23 23 23 23 24 24 24 24 7 7 7 7 24 24 24 24 9 9 26 26 26 26 13 13 13 13 13 14 14 16 16 26 26 26 26 27 27 27 27 29 29 29 29 29 2 2 2 3 3 3 3 3 3 23 23 23 23 23 23 9 14 14 16 16 31 31 31 31 31 31 28 28 28 28 25 25 26 26 30 30 30 30 25 25 29 29 29 29 27 27 31 31 31 27 27 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 9 9 9 14 16 14 16 14 16 5 21 5 21 5 21 25 27 27 28 28 13 18 22 13 18 22 15 16 15 16 9 11 12 20 19 20 19 20 7 11 17 18 17 18 14 19 18 21 22 13 19 6 15 8 19 8 19 8 20 8 20 13 21 22 13 21 -101.945 13.9578 140.0405 -45.7346 76.3742 -164.0905 -41.9817 70.0639 -167.8273 -167.0671 39.0143 78.0621 -75.8565 -43.3838 162.6976 137.0062 19.2447 -105.7518 -82.5491 41.1201 34.5265 -64.7382 156.4036 -111.632 149.1033 10.2451 -158.3946 -38.0696 -46.2331 74.0919 -55.0651 -171.5816 97.7909 -20.5181 14.5446 128.4576 -99.6598 14.2532 39.9608 171.322 137.9172 -87.6785 -108.5275 25.8768 20.0395 -96.0792 101.0511 -11.8208 -126.01 -55.1357 65.0852 8.7596 141.049 -14.7403 100.0939 -128.9385 -14.1042 123.4882 10.2514 10.3148 -102.922 -24.04 77.2712 -153.9279 116.4803 -142.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0339894670 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:.6462,-1.0113,1.459;-.0777,-.7464,.2489;.893,.2954,2.0693;-.1386,-1.7524,2.3493;2.3653,-1.9935,1.827;-2.3592,1.4424,1.2856;-1.6481,-.3416,-2.3898;-1.4869,2.0142,-.5405;-1.6455,-1.189,-.3168;-2.8735,.6813,.0231;-2.9987,-1.8824,-.6861;-.212,-.2282,-3.0327;2.1042,1.222,-.5117;1.3947,1.5401,.8089;-1.9846,.1162,3.1643;-.7326,.8635,2.7084;1.7708,-.821,-4.0402;1.9339,-.8132,-2.4865;.1733,2.1063,-.7997;-.8315,1.4238,-1.9432;2.5846,-.9422,-.2498;3.8524,-.428,-1.031;1.8798,-1.645,1.0736;-2.6267,1.5693,.3433;-2.496,-1.0662,-.787;-1.0494,.2693,-2.8556;1.5605,1.9119,-.077;-1.69,.9768,2.8419;1.3047,-1.0059,-3.2171;-.7413,2.1898,-1.2413;2.8894,-.3828,-1.0228; 0.000000 1.434726 0.000000 1.463198 2.311073 0.000000 1.399212 2.329641 2.310033 0.000000 2.013794 3.164460 2.732377 2.569123 0.000000 3.883763 3.327331 3.536403 4.033529 5.866842 0.000000 4.530573 3.097314 5.171684 5.169934 6.051334 4.146960 0.000000 4.207342 3.198401 3.927905 4.935147 6.042037 2.102986 2.999246 0.000000 2.904690 1.724600 3.786939 3.113871 4.618445 3.162564 2.239557 3.214919 0.000000 4.161132 3.147358 4.303673 4.337433 6.152522 1.561351 2.893087 2.004222 2.263068 0.000000 4.318089 3.270686 5.242147 4.172619 5.924607 3.918056 2.664714 4.182077 1.564674 2.662885 0.000000 4.639560 3.325051 5.246477 5.594166 5.777237 5.103902 1.577543 3.586754 3.217836 4.153171 4.001067 0.000000 3.316174 3.035379 2.997806 4.697067 3.984696 4.816688 4.477939 3.677485 4.462220 5.035408 5.975535 3.718001 0.000000 2.737254 2.776548 1.841049 3.945174 3.803339 3.785278 4.799045 3.216960 4.237696 4.424030 5.766280 4.523954 1.532443 0.000000 3.331813 3.588887 3.084137 2.750239 5.016096 2.329943 5.583121 4.192334 3.733209 3.313073 4.455165 6.454792 5.608406 4.358375 0.000000 2.641396 3.011542 1.836713 2.706402 4.305358 2.237231 5.318071 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3.763393 2.841231 0.000000 3.454094 3.207566 2.778583 4.734522 4.423508 4.133902 4.484950 3.050084 4.417289 4.508913 5.879798 4.008476 0.976631 0.973188 5.252745 3.784792 4.826431 3.600993 1.546412 3.049106 3.047413 3.440063 3.740718 4.163661 4.981483 4.120048 0.000000 3.570444 3.799248 2.742322 3.495747 5.239582 1.752712 5.448702 3.530463 3.993703 3.101585 4.870063 6.225233 5.059287 3.660656 0.961685 0.973757 7.978162 6.711220 4.199584 4.908487 5.733754 6.988943 4.911889 2.727413 4.340888 5.827536 4.396138 0.000000 4.667918 3.613883 5.369169 5.737572 5.341905 6.261405 3.130341 4.854672 4.094075 5.467465 5.029722 1.727953 3.513734 4.639956 7.670702 6.505952 0.960933 0.978964 4.036145 3.455386 3.276897 3.412028 4.443849 5.826812 4.460882 2.708698 4.198562 7.063930 0.000000 4.506060 3.550044 4.118223 5.469567 6.134423 3.095630 2.911950 1.034764 3.674110 2.896945 4.669007 3.033588 3.086526 2.994792 5.206448 4.220391 4.904567 4.211868 1.022923 1.038245 4.772193 5.342519 5.290235 2.535611 3.713131 2.526754 2.568651 4.342271 4.234484 0.000000 3.408992 3.216933 3.784539 4.724730 3.368936 6.071129 4.800679 5.074356 4.682284 5.949539 6.116051 3.785737 1.886734 3.042833 6.842075 5.405338 3.237798 1.810197 3.741680 4.331600 0.994076 0.962151 2.661553 6.038331 5.443085 4.488826 2.834440 6.220917 2.783909 4.525222 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:-.7829,-1.6643,-.544;-.062,-.4657,-.8271;-1.3828,-1.4657,.7789;-1.8244,-1.8395,-1.4456;-.2461,-3.6023,-.5213;-2.4369,1.8059,.5204;1.2483,2.3365,-1.2679;-.479,2.2838,1.1482;-.4016,.9024,-1.8188;-1.5069,2.4336,-.5647;-.685,1.8981,-2.9866;2.5132,1.6387,-.6565;1.3708,-.7976,1.8795;-.1585,-.7618,1.9631;-4.1331,.1371,.1436;-2.8174,-.3947,.7525;4.4403,.2204,-.6217;3.1483,-.5753,-.266;.5499,1.1692,1.8613;1.1136,2.2555,.7249;1.6239,-2.3072,.22;2.8947,-2.6064,1.0905;.1719,-2.7379,-.5088;-1.7557,2.5012,.3744;-.4484,1.8502,-2.0554;1.8931,2.3949,-.541;.6356,-.3112,2.2999;-3.4187,.3712,.7434;3.4864,.2132,-.7374;.4706,2.1341,1.531;2.3776,-1.8876,.7142; 0.4950102 0.4542697 0.3401101 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= 1.70D-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 1.22455552e+00 -1.09193143e+00 -8.03821703e-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 -0.001992802 -0.000973549 -0.001635067 0.001358107 -0.001083553 0.003578862 -0.000885545 -0.002584276 -0.000113449 0.002528755 0.003349019 -0.003193303 -0.000759982 0.000145137 -0.000670013 -0.000683915 -0.000870160 -0.001824218 0.000691429 0.000098122 -0.000636732 0.000964893 0.000092265 -0.001119492 -0.001995332 -0.000325765 -0.000414423 0.000693151 0.001980223 0.000857142 0.001270121 0.001623230 -0.000395158 -0.002595829 0.000876328 0.001390746 -0.001340365 0.002108835 0.000670448 0.000149425 0.000999001 -0.002660766 0.001172466 0.001472106 -0.000195498 -0.001223038 -0.000666850 0.001034113 -0.000464679 -0.000976332 0.002127192 -0.001801713 -0.001082489 -0.001808475 -0.000063612 -0.000152224 0.001620017 0.000045254 0.001444129 0.000202694 0.001604305 0.002236800 -0.003060692 -0.001736583 0.000071370 -0.000053371 -0.000575412 0.000413995 0.002765831 0.000425879 -0.001595877 0.000280640 0.000906621 -0.000615856 0.000943814 0.001047542 -0.001043190 0.000420965 0.000294580 -0.001841740 0.000116763 0.000094574 -0.000773572 0.000068072 0.002563063 0.002212847 -0.000575574 -0.000338665 -0.002078675 -0.000142343 0.000647310 -0.002459299 0.002421276 0.003578862 0.001460023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99290746643 -1012.99290924695 -0.000001780511 -1012.99290922972 0.000000017231 -1012.99290927932 -0.000000049607 -1012.99290927965 -0.000000000332 -1012.99290927968 -0.000000000031 -1012.99290928 6 1.009880556950e+03 -4.607217357406e+03 1.481977389437e+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) PT32283.100S Wed Mar 13 18:04:47 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 0.893433 -0.352422 -0.460304 -0.408891 0.283525 0.434384 0.329372 0.467566 0.265462 0.328276 0.303746 0.415521 0.369279 0.286220 0.273320 0.308687 0.272807 0.389847 0.499942 0.458355 0.398078 0.292099 -0.685322 -0.697980 -0.645031 -0.675522 -0.646711 -0.613484 -0.671299 -0.686669 -0.726283 -0.00000 -24.64994 -24.64983 -24.63465 -19.17556 -19.15846 -19.15581 -19.14075 -19.13916 -19.13717 -19.13407 -19.13250 -19.12523 -6.85600 -1.20039 -1.15962 -1.15218 -1.08302 -1.04815 -1.04740 -1.03328 -1.03128 -1.02647 -1.01929 -1.01430 -1.01147 -0.59456 -0.58535 -0.57461 -0.57210 -0.56706 -0.55681 -0.55159 -0.55000 -0.54748 -0.54367 -0.52517 -0.49978 -0.49669 -0.45779 -0.45180 -0.43731 -0.43117 -0.42930 -0.42433 -0.41370 -0.40931 -0.40337 -0.39684 -0.39047 -0.38767 -0.38453 -0.37070 -0.35974 -0.35379 -0.35227 -0.33812 -0.33707 -0.33499 -0.33230 -0.32836 -0.32264 -0.01955 -0.00401 0.00931 0.02058 0.03768 0.04766 0.07018 0.07434 0.07829 0.08777 0.10010 0.10807 0.11604 0.12039 0.12601 0.13017 0.13428 0.14182 0.14427 0.15202 0.15775 0.16160 0.16508 0.17663 0.17977 0.18503 0.19409 0.19756 0.20219 0.20531 0.21464 0.21668 0.21862 0.22060 0.22932 0.23301 0.23872 0.24291 0.24690 0.25528 0.25603 0.26527 0.26582 0.27061 0.27223 0.27894 0.28262 0.29339 0.29864 0.29981 0.30213 0.30659 0.31467 0.31525 0.32413 0.32807 0.32966 0.35138 0.35547 0.37081 0.37272 0.38410 0.40225 0.42151 0.42634 0.43741 0.44623 0.46178 0.46240 0.47881 0.48577 0.49071 0.50153 0.50486 0.51331 0.52146 0.53545 0.53828 0.54801 0.56453 0.57007 0.57688 0.58774 0.59095 0.59589 0.60199 0.61168 0.61954 0.62367 0.63642 0.64520 0.65245 0.65642 0.66776 0.70041 0.77599 0.93209 0.94395 0.94926 0.95643 0.96962 0.97445 0.98399 0.98946 1.00155 1.00415 1.00783 1.01412 1.02438 1.03236 1.03549 1.04095 1.04605 1.05689 1.06055 1.06833 1.07383 1.07657 1.08462 1.09648 1.10870 1.11699 1.13310 1.14830 1.18805 1.21629 1.25415 1.25653 1.26267 1.27280 1.28121 1.29250 1.29839 1.30514 1.31534 1.32247 1.33589 1.34671 1.35543 1.36836 1.38362 1.38702 1.38833 1.40530 1.41853 1.41963 1.43502 1.44274 1.45417 1.46366 1.46600 1.47900 1.49377 1.49668 1.50603 1.51597 1.53208 1.54025 1.56007 1.57134 1.57867 1.58468 1.59404 1.60619 1.62342 1.63009 1.64216 1.64893 1.68905 1.69592 1.71336 1.71510 1.72607 1.74610 1.75843 1.78413 1.79135 1.79971 1.82300 1.83946 1.86181 1.92097 2.00022 2.01221 2.02249 2.02634 2.04752 2.06862 2.13825 2.16725 2.17580 2.20956 2.21532 2.23025 2.24761 2.25819 2.28215 2.29781 2.32005 2.34049 2.37512 2.38719 2.39675 2.41994 2.42725 2.45526 2.47048 2.48347 2.50974 2.53334 2.60880 2.61562 2.63810 2.66414 2.67503 2.70107 2.70930 2.73046 2.75995 2.78016 2.79498 2.81642 2.84903 2.92838 3.05822 3.06472 3.08541 3.10559 3.10998 3.12067 3.12206 3.13067 3.13930 3.14733 3.15674 3.16353 3.16657 3.17584 3.20147 3.21141 3.22618 3.27951 3.28867 3.29472 3.30178 3.30738 3.31195 3.31597 3.35201 3.36044 3.51906 3.54842 3.67454 3.68434 3.68795 3.71474 3.72198 3.72336 3.74812 3.78683 3.80077 3.81711 3.83075 3.84241 3.85482 3.85517 3.87106 3.87963 3.89029 3.89575 3.89905 3.91017 3.91662 3.92337 3.92996 3.93896 3.94646 3.99214 4.09069 4.21197 4.24107 4.35808 4.64723 4.68900 4.95617 4.96550 4.98452 4.99558 5.00517 5.01400 5.02111 5.04881 5.16826 5.30906 5.34841 5.37416 5.38275 5.39289 5.41438 5.43678 5.46993 5.57526 5.63613 5.64206 5.64784 5.65407 5.66209 5.68985 5.71770 5.74960 5.76376 6.34058 6.37466 6.40885 6.43613 6.48169 6.56766 6.60281 6.65597 6.71752 14.56060 49.87412 49.87657 49.88398 49.88665 49.89294 49.92077 49.93552 49.95016 49.96490 66.84020 66.85708 66.86274 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 0.838273 -0.341908 -0.435448 -0.370075 0.288698 0.430720 0.325198 0.442884 0.264097 0.335191 0.308298 0.411113 0.368762 0.284028 0.276441 0.301494 0.282120 0.389418 0.497062 0.444643 0.393549 0.298727 -0.705935 -0.695841 -0.644287 -0.659589 -0.639353 -0.622644 -0.682650 -0.655023 -0.727962 -0.00000 9.94389503e-01 -1.06217275e+00 -7.00746079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5275 -2.6998 -1.7811 4.1048 -65.3683 -80.2011 -83.1385 -8.2783 7.4398 -11.2021 10.8676 -3.9651 -6.9025 -8.2783 7.4398 -11.2021 50.3294 -90.8470 -47.1985 15.7489 -29.6100 -3.2467 -3.7774 16.8234 -4.2988 3.1032 -1213.1017 -1499.4635 -733.8187 -46.8561 83.3507 -50.4322 -52.6521 24.3131 -79.8165 -574.7843 -459.8878 -382.8950 -55.7818 42.3507 -30.0731 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9929093 7.463E-9 2.656E-5 11.5866441,-11.3900664,-0.1965777,3.5688097,-6.4287843,1.384624 C01 [X(B1F3H18O9)] 1.0244224 -1.1711184 -0.4325586 0.000134026 -0.000007006 -0.000000076 -0.000026652 0.000022071 -0.000052104 0.000006435 0.000034057 -0.000015840 -0.000035962 -0.000032385 0.000045095 0.000003820 0.000006144 0.000017863 0.000030264 -0.000007574 0.000023139 0.000012399 -0.000006778 0.000028499 -0.000001155 0.000006829 0.000023861 -0.000002539 -0.000009188 0.000001460 -0.000004709 -0.000008253 0.000005412 -0.000000466 -0.000010754 -0.000000433 0.000017159 -0.000005627 0.000013840 0.000015131 -0.000044048 -0.000011578 0.000019011 -0.000004905 0.000024627 0.000000851 -0.000001644 0.000005592 -0.000032412 -0.000024096 0.000029783 0.000007773 -0.000005850 -0.000006012 -0.000006137 0.000016613 0.000031080 0.000044100 -0.000013069 0.000008355 -0.000016469 -0.000048270 -0.000036433 0.000029372 -0.000013175 0.000005959 0.000011620 0.000019150 0.000028870 -0.000056488 -0.000006537 -0.000009375 -0.000026225 0.000003971 -0.000043053 -0.000008672 0.000014836 -0.000014879 -0.000006565 0.000022186 -0.000011224 -0.000038990 0.000030881 -0.000016305 -0.000001459 0.000026204 -0.000028723 -0.000011525 0.000003481 -0.000028819 -0.000009228 0.000040396 0.000017000 -0.000046308 0.000002339 -0.000035582 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:.6728,-1.1325,1.412;.0021,-.9531,.1653;.7589,.2015,2.014;-.0809,-1.9226,2.2698;2.4321,-1.9746,1.9023;-2.3744,1.4382,1.2833;-1.6638,-.2991,-2.396;-1.505,2.0223,-.5495;-1.6169,-1.2434,-.3494;-2.8303,.6344,.0253;-2.9948,-1.8541,-.7546;-.249,-.1579,-3.0586;2.0733,1.2179,-.5315;1.3149,1.4515,.779;-2.1005,.5571,3.5086;-.7882,.7609,2.7206;1.8134,-.9013,-4.018;1.92,-.7927,-2.4669;.1517,2.1027,-.7907;-.8588,1.4792,-1.9651;2.679,-.9372,-.2393;3.8975,-.3955,-1.0663;1.9855,-1.6401,1.1209;-2.6246,1.5341,.3361;-2.461,-1.0554,-.8061;-1.0902,.3215,-2.8792;1.5047,1.8702,-.0788;-1.6781,1.13,2.8619;1.2947,-.9196,-3.2094;-.7598,2.2164,-1.2407;2.9362,-.3856,-1.0253; Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization 9-agua-BF3/ CONF242 gas 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:.6728,-1.1325,1.412;.0021,-.9531,.1653;.7589,.2015,2.014;-.0809,-1.9226,2.2698;2.4321,-1.9746,1.9023;-2.3744,1.4382,1.2833;-1.6638,-.2991,-2.396;-1.505,2.0223,-.5495;-1.6169,-1.2434,-.3494;-2.8303,.6344,.0253;-2.9947,-1.8541,-.7546;-.249,-.1579,-3.0586;2.0733,1.2179,-.5315;1.3149,1.4515,.779;-2.1005,.5571,3.5086;-.7882,.7609,2.7206;1.8134,-.9013,-4.018;1.92,-.7927,-2.4669;.1517,2.1027,-.7907;-.8588,1.4792,-1.9651;2.679,-.9372,-.2393;3.8975,-.3955,-1.0663;1.9855,-1.6401,1.1209;-2.6246,1.5341,.3361;-2.461,-1.0554,-.8061;-1.0902,.3215,-2.8792;1.5047,1.8702,-.0788;-1.6781,1.13,2.8619;1.2947,-.9196,-3.2094;-.7598,2.2164,-1.2407;2.9362,-.3856,-1.0253; Optimization 9-agua-BF3/ CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/gas/CONF242/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 3 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 14 16 23 24 28 25 26 24 30 25 24 25 26 29 27 31 27 28 28 29 29 31 27 30 26 30 23 31 31 1.4271 1.4661 1.3886 1.4372 1.7235 1.843 1.7905 0.9602 0.9843 1.7527 1.9327 0.9734 1.5087 1.0348 0.978 0.9739 0.962 0.9847 1.728 0.9766 1.8867 0.9732 0.9617 0.9738 0.9609 0.979 1.8102 1.5464 1.0229 1.4931 1.0382 1.6809 0.9941 0.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 25 2 27 3 3 1 1 5 6 6 8 7 7 9 7 7 12 13 13 14 6 6 15 12 12 17 8 8 19 13 13 13 18 18 21 1 1 1 1 1 1 2 3 3 3 7 9 13 14 16 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 31 31 31 3 4 23 4 23 23 9 14 16 16 26 25 31 27 28 5 21 21 8 10 10 9 11 11 12 20 20 14 19 19 15 16 16 17 18 18 19 20 20 18 21 22 21 22 22 105.7806 110.859 107.2612 107.2172 110.5448 114.8289 132.9432 111.0784 113.3007 108.2554 154.2728 156.6165 162.7999 160.2675 164.8839 112.5216 113.1465 127.7575 114.0641 105.7155 105.5649 95.9302 126.7106 107.1115 106.4648 106.362 110.8866 103.5729 113.3529 107.4489 122.41 107.3996 105.8535 123.181 116.5735 106.9122 109.0901 105.3207 108.2369 98.2109 98.4155 118.4762 111.0784 121.6392 106.6497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 24 24 26 29 27 26 23 24 24 26 29 27 26 23 6 8 12 18 19 20 21 6 8 12 18 19 20 21 28 30 29 31 30 30 31 28 30 29 31 30 30 31 2 1 1 2 2 1 7 2 1 1 2 2 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0216 174.8492 175.7461 177.4024 175.3308 171.5514 177.297 171.2822 183.9138 186.2439 179.2449 185.3129 171.6039 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 D65 D66 D67 3 4 23 2 2 4 4 23 23 2 2 3 3 4 4 1 1 16 1 14 1 1 1 5 5 5 8 8 10 10 26 26 25 25 6 6 10 10 2 2 7 7 20 20 31 31 27 27 27 3 3 3 3 7 7 12 12 13 13 14 14 12 12 12 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 23 23 23 23 23 23 24 24 24 24 7 7 7 7 24 24 24 24 9 9 26 26 26 26 13 13 13 13 13 14 14 16 16 26 26 26 26 27 27 27 27 29 29 29 29 29 29 2 2 2 3 3 3 3 3 3 23 23 23 23 23 23 9 14 14 16 16 31 31 31 31 31 31 28 28 28 28 25 25 26 26 30 30 30 30 25 25 29 29 29 29 27 27 31 31 31 27 27 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 9 9 9 14 16 14 16 14 16 5 21 5 21 5 21 25 27 27 28 28 13 18 22 13 18 22 15 16 15 16 9 11 12 20 19 20 19 20 7 11 17 18 17 18 14 19 18 21 22 13 19 6 15 8 19 8 19 8 20 8 20 13 21 22 13 21 22 -101.945 13.9578 140.0405 -45.7346 76.3742 -164.0905 -41.9817 70.0639 -167.8273 -167.0671 39.0143 78.0621 -75.8565 -43.3838 162.6976 137.0062 19.2447 -105.7518 -82.5491 41.1201 34.5265 -64.7382 156.4036 -111.632 149.1033 10.2451 -158.3946 -38.0696 -46.2331 74.0919 -55.0651 -171.5816 97.7909 -20.5181 14.5446 128.4576 -99.6598 14.2532 39.9608 171.322 137.9172 -87.6785 -108.5275 25.8768 20.0395 -96.0792 101.0511 -11.8208 -126.01 -55.1357 65.0852 8.7596 141.049 -14.7403 100.0939 -128.9385 -14.1042 123.4882 10.2514 10.3148 -102.922 -24.04 77.2712 -153.9279 116.4803 -142.2086 -13.4076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00034 0.00046 0.00050 0.00057 0.00073 0.00108 0.00127 0.00137 0.00223 0.00257 0.00342 0.00383 0.00433 0.00445 0.00572 0.00647 0.00701 0.00758 0.00814 0.00846 0.00891 0.01046 0.01071 0.01137 0.01153 0.01234 0.01271 0.01391 0.01497 0.01584 0.01654 0.01742 0.01852 0.01899 0.02054 0.02071 0.02269 0.02366 0.02423 0.02550 0.02620 0.02862 0.02983 0.03058 0.03437 0.03645 0.04124 0.04272 0.04277 0.04964 0.05444 0.05556 0.06083 0.06456 0.06519 0.06998 0.07297 0.07369 0.08178 0.08382 0.09183 0.09869 0.11397 0.17755 0.22645 0.25241 0.27454 0.32410 0.33299 0.35221 0.39037 0.39558 0.43335 0.45141 0.46330 0.46834 0.47350 0.47490 0.48175 0.48803 0.49087 0.53967 0.54146 0.54191 0.54390 0.54565 Angle between quadratic step and forces= 78.97 degrees. 1 2 3 0.00166503 0.00000866 0.00000000 0.00002267 0.00000265 0.00000265 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 A58 A59 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 D65 D66 D67 2.69678 2.77051 2.62409 2.71584 3.25692 3.48285 3.38351 1.81442 1.86006 3.31215 3.65225 1.83954 2.85103 1.95542 1.84811 1.84033 1.81787 1.86084 3.26536 1.84557 3.56541 1.83906 1.81732 1.84013 1.81590 1.84997 3.42078 2.92230 1.93304 2.82164 1.96200 3.17635 1.87853 1.81820 1.84622 1.93485 1.87206 1.87129 1.92937 2.00414 2.32030 1.93868 1.97747 1.88941 2.69257 2.73347 2.84140 2.79719 2.87777 1.96387 1.97478 2.22979 1.99079 1.84508 1.84245 1.67430 2.21152 1.86945 1.85816 1.85637 1.93534 1.80769 1.97838 1.87534 2.13646 1.87448 1.84749 2.14991 2.03459 1.86597 1.90398 1.83819 1.88909 1.71410 1.71767 2.06780 1.93868 2.12300 1.86139 2.97345 3.08961 3.05169 3.06735 3.09626 3.06010 2.99414 3.09442 2.98944 3.20990 3.25057 3.12841 3.23432 2.99505 -1.77928 0.24361 2.44417 -0.79822 1.33298 -2.86392 -0.73272 1.22285 -2.92914 -2.91587 0.68093 1.36244 -1.32395 -0.75719 2.83961 2.39121 0.33588 -1.84572 -1.44075 0.71768 0.60260 -1.12989 2.72976 -1.94835 2.60234 0.17881 -2.76451 -0.66444 -0.80692 1.29315 -0.96107 -2.99466 1.70677 -0.35811 0.25385 2.24201 -1.73939 0.24876 0.69745 2.99013 2.40711 -1.53028 -1.89416 0.45164 0.34976 -1.67690 1.76367 -0.20631 -2.19929 -0.96230 1.13595 0.15288 2.46177 -0.25727 1.74697 -2.25040 -0.24617 2.15528 0.17892 0.18003 -1.79633 -0.41958 1.34864 -2.68655 2.03296 -2.48201 -0.23401 0.00007 0.00002 0.00007 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00030 -0.00004 0.00025 -0.00020 0.00035 0.00038 0.00217 0.00004 0.00005 -0.00071 -0.00223 0.00009 0.00059 -0.00014 0.00001 -0.00003 0.00002 0.00000 -0.00027 0.00019 -0.00301 0.00003 -0.00000 -0.00007 -0.00001 -0.00000 -0.00038 -0.00096 0.00025 -0.00099 0.00039 0.00048 0.00001 0.00003 -0.00006 -0.00007 -0.00004 -0.00015 0.00036 -0.00003 0.00037 0.00068 -0.00108 0.00035 0.00206 -0.00086 0.00263 -0.00199 -0.00253 -0.00015 -0.00053 -0.00023 -0.00113 0.00007 0.00043 0.00039 -0.00048 0.00000 0.00001 -0.00043 -0.00001 -0.00025 -0.00055 0.00045 0.00067 0.00134 0.00024 0.00219 -0.00023 0.00016 -0.00000 -0.00027 -0.00023 -0.00097 0.00053 -0.00395 0.00189 0.00236 -0.00010 0.00121 -0.00010 -0.00044 -0.00025 0.00016 -0.00035 -0.00049 -0.00029 -0.00041 -0.00037 0.00021 0.00032 -0.00028 -0.00088 -0.00102 -0.00127 -0.00138 0.00048 0.00066 0.00067 0.00085 0.00058 0.00076 -0.00153 0.00019 -0.00162 0.00010 -0.00168 0.00004 0.00102 -0.00220 -0.00154 -0.01334 -0.01295 -0.00123 -0.00031 -0.00577 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-1.79842 -0.42064 1.34804 -2.68271 2.03529 -2.47921 -0.22679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.010959 0.001666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.982026e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.3998790577 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) -0.0333773188 0.000000 1.427074 0.000000 1.466089 2.307365 0.000000 1.388608 2.318617 2.298443 0.000000 2.011073 3.156841 2.747254 2.540241 0.000000 3.988839 3.551889 3.446934 4.186733 5.927296 0.000000 4.544835 3.124565 5.056553 5.187593 6.169177 4.130403 0.000000 4.306211 3.411039 3.874603 5.053632 6.122690 2.110944 2.970463 0.000000 2.891052 1.723485 3.649476 3.111464 4.690354 3.229641 2.254393 3.273744 0.000000 4.161382 3.249940 4.126183 4.374427 6.166266 1.560944 2.845116 2.003266 2.266895 0.000000 4.320459 3.261741 5.097178 4.200289 6.043528 3.921337 2.623632 4.157833 1.560599 2.612978 0.000000 4.667555 3.329955 5.184263 5.615543 5.924432 5.090828 1.568633 3.553338 3.223203 4.098899 3.965402 0.000000 3.356035 3.080375 3.039783 4.727675 4.030405 4.808752 4.443386 3.667670 4.439494 4.969506 5.930605 3.697582 0.000000 2.736750 2.807487 1.843045 3.944033 3.774632 3.723650 4.692284 3.169021 4.138994 4.291680 5.643717 4.445507 1.531995 0.000000 3.865489 4.228440 3.246051 3.429673 5.434550 2.409080 5.982355 4.355463 4.284913 3.559843 4.978833 6.860593 5.846383 4.462753 0.000000 2.726150 3.176809 1.790475 2.811536 4.303798 2.245202 5.298137 3.577563 3.758906 3.383982 4.876916 5.876587 4.355850 2.944494 1.544240 0.000000 5.553402 4.558928 6.222073 6.645964 6.048586 7.149471 3.883883 5.620491 5.034182 6.345923 5.888647 2.393050 4.088351 5.366118 8.607950 7.412225 0.000000 4.088697 3.260798 4.734538 5.264720 4.555148 6.122358 3.618339 4.830294 4.146923 5.550980 5.311637 2.336163 2.795017 3.992297 7.327648 6.054681 1.558552 0.000000 3.948440 3.205336 3.442362 5.062047 5.392287 3.335325 3.411999 1.676148 3.810427 3.422628 5.055460 3.227074 2.131319 2.059373 5.093730 3.874746 4.711755 3.784178 0.000000 4.535581 3.345938 4.481377 5.487400 6.141241 3.584758 1.998996 1.648156 3.255371 2.926088 4.139799 2.060954 3.274236 3.500780 5.688026 4.740976 4.125745 3.624234 1.670044 0.000000 2.605728 2.707390 3.171917 3.857958 2.392400 5.787761 4.890657 5.134325 4.308254 5.735221 5.770425 4.138714 2.257639 2.933186 6.254936 4.864821 3.876792 2.357827 3.991554 4.618805 0.000000 4.133217 4.123306 4.437925 5.411947 3.667911 6.944005 5.718809 5.941333 5.625058 6.893110 7.051742 4.606365 2.493305 3.672299 7.603506 6.134611 3.648543 2.455568 4.510797 5.190750 1.569078 0.000000 1.437162 2.306321 2.386151 2.381104 0.960152 5.339576 5.242528 5.327963 3.911089 5.437427 5.325976 4.965686 3.302501 3.181897 5.217697 4.002141 5.194665 3.687161 4.585380 5.229061 1.680853 3.160500 0.000000 4.375077 3.621412 4.004930 4.707272 6.350884 0.984304 3.427571 1.508699 3.033126 0.973863 3.578589 4.475519 4.787803 3.965176 3.360653 3.107435 6.677250 5.824496 3.049775 2.901141 5.879365 6.944579 5.651920 0.000000 3.840240 2.649726 4.461104 3.984791 5.667730 3.254376 1.932687 3.232940 0.977980 1.919070 0.961977 3.282113 5.079730 4.801512 4.620297 4.305256 5.348949 4.692667 4.098817 3.214700 5.172575 6.397943 4.881281 2.834914 0.000000 4.861833 3.476582 5.232390 5.706779 6.367233 4.496941 0.973442 2.914169 3.020936 3.400262 3.588041 0.984711 4.040240 4.521499 6.471551 5.625194 3.350104 3.236213 3.012823 1.493145 4.770835 5.355164 5.413778 3.763393 2.841231 0.000000 3.454094 3.207566 2.778583 4.734522 4.423508 4.133902 4.484950 3.050084 4.417289 4.508913 5.879798 4.008476 0.976631 0.973188 5.252745 3.784792 4.826431 3.600993 1.546412 3.049106 3.047413 3.440063 3.740718 4.163661 4.981483 4.120048 0.000000 3.570444 3.799248 2.742322 3.495747 5.239582 1.752712 5.448702 3.530463 3.993703 3.101585 4.870063 6.225233 5.059287 3.660656 0.961685 0.973757 7.978162 6.711220 4.199584 4.908487 5.733754 6.988943 4.911889 2.727413 4.340888 5.827536 4.396138 0.000000 4.667918 3.613883 5.369169 5.737572 5.341905 6.261405 3.130341 4.854672 4.094075 5.467465 5.029722 1.727953 3.513734 4.639956 7.670702 6.505952 0.960933 0.978964 4.036145 3.455386 3.276897 3.412028 4.443849 5.826812 4.460882 2.708698 4.198562 7.063930 0.000000 4.506060 3.550044 4.118223 5.469567 6.134423 3.095630 2.911950 1.034764 3.674110 2.896945 4.669007 3.033588 3.086526 2.994792 5.206448 4.220391 4.904567 4.211868 1.022923 1.038245 4.772193 5.342519 5.290235 2.535611 3.713131 2.526754 2.568651 4.342271 4.234484 0.000000 3.408992 3.216933 3.784539 4.724730 3.368936 6.071129 4.800679 5.074356 4.682284 5.949539 6.116051 3.785737 1.886734 3.042833 6.842075 5.405338 3.237798 1.810197 3.741680 4.331600 0.994076 0.962151 2.661553 6.038331 5.443085 4.488826 2.834440 6.220917 2.783909 4.525222 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:-.7829,-1.6643,-.544;-.062,-.4657,-.8271;-1.3828,-1.4657,.7789;-1.8244,-1.8395,-1.4456;-.2461,-3.6023,-.5213;-2.4369,1.8059,.5204;1.2483,2.3365,-1.2679;-.479,2.2838,1.1482;-.4016,.9024,-1.8188;-1.5069,2.4336,-.5647;-.685,1.8981,-2.9866;2.5132,1.6387,-.6565;1.3708,-.7976,1.8795;-.1585,-.7618,1.9631;-4.1331,.1371,.1436;-2.8174,-.3947,.7525;4.4403,.2204,-.6217;3.1483,-.5753,-.266;.5499,1.1692,1.8613;1.1136,2.2555,.7249;1.6239,-2.3072,.22;2.8947,-2.6064,1.0905;.1719,-2.7379,-.5088;-1.7557,2.5012,.3744;-.4484,1.8502,-2.0554;1.8931,2.3949,-.541;.6356,-.3112,2.2999;-3.4187,.3712,.7434;3.4864,.2132,-.7374;.4706,2.1341,1.531;2.3776,-1.8876,.7142; 0.4950102 0.4542697 0.3401101 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= 1.70D-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 Closed 1 1 1 -1012.99290927970 -1012.99290928 1 1.009880548529e+03 -4.607217317171e+03 1.481977357623e+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 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.22% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.49D+01 1.17D+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= 2.65D+00 1.85D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.33D-02 1.55D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-04 9.48D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-07 3.42D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.60D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-13 4.43D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.23D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.445 -1.542 94.214 1.050 -2.249 86.417 114.220 -0.454 109.863 2.700 -2.626 105.818 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9774.100S Wed Mar 13 18:25:20 2024 -24.64994 -24.64983 -24.63465 -19.17556 -19.15846 -19.15581 -19.14075 -19.13916 -19.13717 -19.13407 -19.13250 -19.12523 -6.85600 -1.20039 -1.15962 -1.15218 -1.08302 -1.04815 -1.04740 -1.03328 -1.03128 -1.02647 -1.01929 -1.01430 -1.01147 -0.59456 -0.58535 -0.57461 -0.57210 -0.56706 -0.55681 -0.55159 -0.55000 -0.54748 -0.54367 -0.52517 -0.49978 -0.49669 -0.45779 -0.45180 -0.43731 -0.43117 -0.42930 -0.42433 -0.41370 -0.40931 -0.40337 -0.39684 -0.39047 -0.38767 -0.38453 -0.37070 -0.35974 -0.35379 -0.35227 -0.33812 -0.33707 -0.33499 -0.33230 -0.32836 -0.32264 -0.01955 -0.00401 0.00931 0.02058 0.03768 0.04766 0.07018 0.07434 0.07829 0.08777 0.10010 0.10807 0.11604 0.12039 0.12601 0.13017 0.13428 0.14182 0.14427 0.15202 0.15775 0.16160 0.16508 0.17663 0.17977 0.18503 0.19409 0.19756 0.20219 0.20531 0.21464 0.21668 0.21862 0.22060 0.22932 0.23301 0.23872 0.24291 0.24690 0.25528 0.25603 0.26527 0.26582 0.27061 0.27223 0.27894 0.28262 0.29339 0.29864 0.29981 0.30213 0.30659 0.31467 0.31525 0.32413 0.32807 0.32966 0.35138 0.35547 0.37081 0.37272 0.38410 0.40225 0.42151 0.42634 0.43741 0.44623 0.46178 0.46240 0.47881 0.48577 0.49071 0.50153 0.50486 0.51331 0.52146 0.53545 0.53828 0.54801 0.56453 0.57007 0.57688 0.58774 0.59095 0.59589 0.60199 0.61168 0.61954 0.62367 0.63642 0.64520 0.65245 0.65642 0.66776 0.70041 0.77599 0.93209 0.94395 0.94926 0.95643 0.96962 0.97445 0.98399 0.98946 1.00155 1.00415 1.00783 1.01412 1.02438 1.03236 1.03549 1.04095 1.04605 1.05689 1.06055 1.06833 1.07383 1.07657 1.08462 1.09648 1.10870 1.11699 1.13310 1.14830 1.18805 1.21629 1.25415 1.25653 1.26267 1.27280 1.28121 1.29250 1.29839 1.30514 1.31534 1.32247 1.33589 1.34671 1.35543 1.36836 1.38362 1.38702 1.38833 1.40530 1.41853 1.41963 1.43502 1.44274 1.45417 1.46366 1.46600 1.47900 1.49377 1.49668 1.50603 1.51597 1.53208 1.54025 1.56007 1.57134 1.57867 1.58468 1.59404 1.60619 1.62342 1.63009 1.64216 1.64893 1.68905 1.69592 1.71336 1.71510 1.72607 1.74610 1.75843 1.78413 1.79135 1.79971 1.82300 1.83946 1.86181 1.92097 2.00022 2.01221 2.02249 2.02634 2.04752 2.06862 2.13825 2.16725 2.17580 2.20956 2.21532 2.23025 2.24761 2.25819 2.28215 2.29781 2.32005 2.34049 2.37512 2.38719 2.39675 2.41994 2.42725 2.45526 2.47048 2.48347 2.50974 2.53334 2.60880 2.61562 2.63810 2.66414 2.67503 2.70107 2.70929 2.73046 2.75995 2.78016 2.79498 2.81642 2.84903 2.92838 3.05823 3.06472 3.08541 3.10559 3.10998 3.12067 3.12206 3.13067 3.13930 3.14733 3.15674 3.16353 3.16657 3.17584 3.20147 3.21141 3.22618 3.27951 3.28867 3.29472 3.30178 3.30738 3.31195 3.31597 3.35201 3.36044 3.51906 3.54842 3.67454 3.68434 3.68795 3.71474 3.72198 3.72336 3.74812 3.78683 3.80077 3.81712 3.83075 3.84241 3.85482 3.85517 3.87106 3.87963 3.89029 3.89575 3.89905 3.91017 3.91662 3.92337 3.92996 3.93896 3.94646 3.99214 4.09069 4.21197 4.24107 4.35808 4.64723 4.68900 4.95617 4.96550 4.98452 4.99558 5.00517 5.01400 5.02111 5.04881 5.16826 5.30906 5.34841 5.37416 5.38275 5.39289 5.41438 5.43678 5.46993 5.57526 5.63613 5.64206 5.64784 5.65407 5.66209 5.68985 5.71770 5.74960 5.76376 6.34058 6.37466 6.40885 6.43613 6.48169 6.56766 6.60281 6.65597 6.71752 14.56060 49.87412 49.87656 49.88398 49.88665 49.89294 49.92077 49.93552 49.95016 49.96490 66.84020 66.85708 66.86274 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 0.838273 -0.341908 -0.435448 -0.370075 0.288698 0.430720 0.325198 0.442883 0.264097 0.335191 0.308298 0.411113 0.368762 0.284028 0.276441 0.301494 0.282120 0.389418 0.497062 0.444643 0.393549 0.298727 -0.705936 -0.695841 -0.644287 -0.659589 -0.639353 -0.622645 -0.682650 -0.655023 -0.727962 -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 0.838273 -0.341908 -0.435448 -0.370075 -0.417237 0.070070 -0.071892 0.076722 0.013437 -0.044709 -0.011111 0.729565 -0.035686 -0.00000 9.94389668e-01 -1.06217227e+00 -7.00745894e-01 9.94450597e+01 -1.54240490e+00 9.42137989e+01 1.05047183e+00 -2.24891515e+00 8.64174151e+01 -4.8660 -2.1077 -0.0002 0.0004 0.0006 4.8538 29.5729 36.8346 44.3619 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 29.5670 36.8285 44.3573 50.6537 54.2029 58.9805 67.0753 89.5225 92.8253 98.8916 117.6345 160.7983 172.0198 173.4241 181.3504 186.6565 191.0892 211.5554 213.5695 220.1818 234.1939 238.1037 250.3566 279.2955 329.2148 334.5699 344.4014 354.7646 360.4586 374.5375 386.6270 394.3670 400.9763 432.4833 487.4882 493.4824 501.2602 529.1453 538.2692 587.1336 626.4349 644.6783 653.0796 676.8128 693.8887 739.6453 760.3611 774.4175 806.4545 865.0302 885.9293 894.6381 908.6778 972.4476 985.8475 987.2599 1084.2094 1116.3302 1185.0123 1369.1931 1625.2919 1643.0637 1658.9515 1679.9721 1685.6140 1708.8521 1722.7011 1806.9055 1854.8089 2433.0279 2578.8997 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 1102.3998790577 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) -0.0333773188 0.000000 1.427074 0.000000 1.466089 2.307365 0.000000 1.388608 2.318617 2.298443 0.000000 2.011073 3.156841 2.747254 2.540241 0.000000 3.988839 3.551889 3.446934 4.186733 5.927296 0.000000 4.544835 3.124565 5.056553 5.187593 6.169177 4.130403 0.000000 4.306211 3.411039 3.874603 5.053632 6.122690 2.110944 2.970463 0.000000 2.891052 1.723485 3.649476 3.111464 4.690354 3.229641 2.254393 3.273744 0.000000 4.161382 3.249940 4.126183 4.374427 6.166266 1.560944 2.845116 2.003266 2.266895 0.000000 4.320459 3.261741 5.097178 4.200289 6.043528 3.921337 2.623632 4.157833 1.560599 2.612978 0.000000 4.667555 3.329955 5.184263 5.615543 5.924432 5.090828 1.568633 3.553338 3.223203 4.098899 3.965402 0.000000 3.356035 3.080375 3.039783 4.727675 4.030405 4.808752 4.443386 3.667670 4.439494 4.969506 5.930605 3.697582 0.000000 2.736750 2.807487 1.843045 3.944033 3.774632 3.723650 4.692284 3.169021 4.138994 4.291680 5.643717 4.445507 1.531995 0.000000 3.865489 4.228440 3.246051 3.429673 5.434550 2.409080 5.982355 4.355463 4.284913 3.559843 4.978833 6.860593 5.846383 4.462753 0.000000 2.726150 3.176809 1.790475 2.811536 4.303798 2.245202 5.298137 3.577563 3.758906 3.383982 4.876916 5.876587 4.355850 2.944494 1.544240 0.000000 5.553402 4.558928 6.222073 6.645964 6.048586 7.149471 3.883883 5.620491 5.034182 6.345923 5.888647 2.393050 4.088351 5.366118 8.607950 7.412225 0.000000 4.088697 3.260798 4.734538 5.264720 4.555148 6.122358 3.618339 4.830294 4.146923 5.550980 5.311637 2.336163 2.795017 3.992297 7.327648 6.054681 1.558552 0.000000 3.948440 3.205336 3.442362 5.062047 5.392287 3.335325 3.411999 1.676148 3.810427 3.422628 5.055460 3.227074 2.131319 2.059373 5.093730 3.874746 4.711755 3.784178 0.000000 4.535581 3.345938 4.481377 5.487400 6.141241 3.584758 1.998996 1.648156 3.255371 2.926088 4.139799 2.060954 3.274236 3.500780 5.688026 4.740976 4.125745 3.624234 1.670044 0.000000 2.605728 2.707390 3.171917 3.857958 2.392400 5.787761 4.890657 5.134325 4.308254 5.735221 5.770425 4.138714 2.257639 2.933186 6.254936 4.864821 3.876792 2.357827 3.991554 4.618805 0.000000 4.133217 4.123306 4.437925 5.411947 3.667911 6.944005 5.718809 5.941333 5.625058 6.893110 7.051742 4.606365 2.493305 3.672299 7.603506 6.134611 3.648543 2.455568 4.510797 5.190750 1.569078 0.000000 1.437162 2.306321 2.386151 2.381104 0.960152 5.339576 5.242528 5.327963 3.911089 5.437427 5.325976 4.965686 3.302501 3.181897 5.217697 4.002141 5.194665 3.687161 4.585380 5.229061 1.680853 3.160500 0.000000 4.375077 3.621412 4.004930 4.707272 6.350884 0.984304 3.427571 1.508699 3.033126 0.973863 3.578589 4.475519 4.787803 3.965176 3.360653 3.107435 6.677250 5.824496 3.049775 2.901141 5.879365 6.944579 5.651920 0.000000 3.840240 2.649726 4.461104 3.984791 5.667730 3.254376 1.932687 3.232940 0.977980 1.919070 0.961977 3.282113 5.079730 4.801512 4.620297 4.305256 5.348949 4.692667 4.098817 3.214700 5.172575 6.397943 4.881281 2.834914 0.000000 4.861833 3.476582 5.232390 5.706779 6.367233 4.496941 0.973442 2.914169 3.020936 3.400262 3.588041 0.984711 4.040240 4.521499 6.471551 5.625194 3.350104 3.236213 3.012823 1.493145 4.770835 5.355164 5.413778 3.763393 2.841231 0.000000 3.454094 3.207566 2.778583 4.734522 4.423508 4.133902 4.484950 3.050084 4.417289 4.508913 5.879798 4.008476 0.976631 0.973188 5.252745 3.784792 4.826431 3.600993 1.546412 3.049106 3.047413 3.440063 3.740718 4.163661 4.981483 4.120048 0.000000 3.570444 3.799248 2.742322 3.495747 5.239582 1.752712 5.448702 3.530463 3.993703 3.101585 4.870063 6.225233 5.059287 3.660656 0.961685 0.973757 7.978162 6.711220 4.199584 4.908487 5.733754 6.988943 4.911889 2.727413 4.340888 5.827536 4.396138 0.000000 4.667918 3.613883 5.369169 5.737572 5.341905 6.261405 3.130341 4.854672 4.094075 5.467465 5.029722 1.727953 3.513734 4.639956 7.670702 6.505952 0.960933 0.978964 4.036145 3.455386 3.276897 3.412028 4.443849 5.826812 4.460882 2.708698 4.198562 7.063930 0.000000 4.506060 3.550044 4.118223 5.469567 6.134423 3.095630 2.911950 1.034764 3.674110 2.896945 4.669007 3.033588 3.086526 2.994792 5.206448 4.220391 4.904567 4.211868 1.022923 1.038245 4.772193 5.342519 5.290235 2.535611 3.713131 2.526754 2.568651 4.342271 4.234484 0.000000 3.408992 3.216933 3.784539 4.724730 3.368936 6.071129 4.800679 5.074356 4.682284 5.949539 6.116051 3.785737 1.886734 3.042833 6.842075 5.405338 3.237798 1.810197 3.741680 4.331600 0.994076 0.962151 2.661553 6.038331 5.443085 4.488826 2.834440 6.220917 2.783909 4.525222 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:-.7829,-1.6643,-.544;-.062,-.4657,-.8271;-1.3828,-1.4657,.7789;-1.8244,-1.8395,-1.4456;-.2461,-3.6023,-.5213;-2.4369,1.8059,.5204;1.2483,2.3365,-1.2679;-.479,2.2838,1.1482;-.4016,.9024,-1.8188;-1.5069,2.4336,-.5647;-.685,1.8981,-2.9866;2.5132,1.6387,-.6565;1.3708,-.7976,1.8795;-.1585,-.7618,1.9631;-4.1331,.1371,.1436;-2.8174,-.3947,.7525;4.4403,.2204,-.6217;3.1483,-.5753,-.266;.5499,1.1692,1.8613;1.1136,2.2555,.7249;1.6239,-2.3072,.22;2.8947,-2.6064,1.0905;.1719,-2.7379,-.5088;-1.7557,2.5012,.3744;-.4484,1.8502,-2.0554;1.8931,2.3949,-.541;.6356,-.3112,2.2999;-3.4187,.3712,.7434;3.4864,.2132,-.7374;.4706,2.1341,1.531;2.3776,-1.8876,.7142; 0.4950102 0.4542697 0.3401101 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= 1.70D-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 Closed 1 1 1 -1012.99290927970 -1012.99290928 1 1.009880559512e+03 -4.607217321743e+03 1.481977351212e+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. PT87.700S Wed Mar 13 18:25:31 2024 -24.64994 -24.64983 -24.63465 -19.17556 -19.15846 -19.15581 -19.14075 -19.13916 -19.13717 -19.13407 -19.13250 -19.12523 -6.85600 -1.20039 -1.15962 -1.15218 -1.08302 -1.04815 -1.04740 -1.03328 -1.03128 -1.02647 -1.01929 -1.01430 -1.01147 -0.59456 -0.58535 -0.57461 -0.57210 -0.56706 -0.55681 -0.55159 -0.55000 -0.54748 -0.54367 -0.52517 -0.49978 -0.49669 -0.45779 -0.45180 -0.43731 -0.43117 -0.42930 -0.42433 -0.41370 -0.40931 -0.40337 -0.39684 -0.39047 -0.38767 -0.38453 -0.37070 -0.35974 -0.35379 -0.35227 -0.33812 -0.33707 -0.33499 -0.33230 -0.32836 -0.32264 -0.01955 -0.00401 0.00931 0.02058 0.03768 0.04766 0.07018 0.07434 0.07829 0.08777 0.10010 0.10807 0.11604 0.12039 0.12601 0.13017 0.13428 0.14182 0.14427 0.15202 0.15775 0.16160 0.16508 0.17663 0.17977 0.18503 0.19409 0.19756 0.20219 0.20531 0.21464 0.21668 0.21862 0.22060 0.22932 0.23301 0.23872 0.24291 0.24690 0.25528 0.25603 0.26527 0.26582 0.27061 0.27223 0.27894 0.28262 0.29339 0.29864 0.29981 0.30213 0.30659 0.31467 0.31525 0.32413 0.32807 0.32966 0.35138 0.35547 0.37081 0.37272 0.38410 0.40225 0.42151 0.42634 0.43741 0.44623 0.46178 0.46240 0.47881 0.48577 0.49071 0.50153 0.50486 0.51331 0.52146 0.53545 0.53828 0.54801 0.56453 0.57007 0.57688 0.58774 0.59095 0.59589 0.60199 0.61168 0.61954 0.62367 0.63642 0.64520 0.65245 0.65642 0.66776 0.70041 0.77599 0.93209 0.94395 0.94926 0.95643 0.96962 0.97445 0.98399 0.98946 1.00155 1.00415 1.00783 1.01412 1.02438 1.03236 1.03549 1.04095 1.04605 1.05689 1.06055 1.06833 1.07383 1.07657 1.08462 1.09648 1.10870 1.11699 1.13310 1.14830 1.18805 1.21629 1.25415 1.25653 1.26267 1.27280 1.28121 1.29250 1.29839 1.30514 1.31534 1.32247 1.33589 1.34671 1.35543 1.36836 1.38362 1.38702 1.38833 1.40530 1.41853 1.41963 1.43502 1.44274 1.45417 1.46366 1.46600 1.47900 1.49377 1.49668 1.50603 1.51597 1.53208 1.54025 1.56007 1.57134 1.57867 1.58468 1.59404 1.60619 1.62342 1.63009 1.64216 1.64893 1.68905 1.69592 1.71336 1.71510 1.72607 1.74610 1.75843 1.78413 1.79135 1.79971 1.82300 1.83946 1.86181 1.92097 2.00022 2.01221 2.02249 2.02634 2.04752 2.06862 2.13825 2.16725 2.17580 2.20956 2.21532 2.23025 2.24761 2.25819 2.28215 2.29781 2.32005 2.34049 2.37512 2.38719 2.39675 2.41994 2.42725 2.45526 2.47048 2.48347 2.50974 2.53334 2.60880 2.61562 2.63810 2.66414 2.67503 2.70107 2.70930 2.73046 2.75995 2.78016 2.79498 2.81642 2.84903 2.92838 3.05822 3.06472 3.08541 3.10559 3.10998 3.12067 3.12206 3.13067 3.13930 3.14733 3.15674 3.16353 3.16657 3.17584 3.20147 3.21141 3.22618 3.27951 3.28867 3.29472 3.30178 3.30738 3.31195 3.31597 3.35201 3.36044 3.51906 3.54842 3.67454 3.68434 3.68795 3.71474 3.72198 3.72336 3.74812 3.78683 3.80077 3.81711 3.83075 3.84241 3.85482 3.85517 3.87106 3.87963 3.89029 3.89575 3.89905 3.91017 3.91662 3.92337 3.92996 3.93896 3.94646 3.99214 4.09069 4.21197 4.24107 4.35808 4.64723 4.68900 4.95617 4.96550 4.98452 4.99558 5.00517 5.01400 5.02111 5.04881 5.16826 5.30906 5.34841 5.37416 5.38275 5.39289 5.41438 5.43678 5.46993 5.57526 5.63613 5.64206 5.64784 5.65407 5.66209 5.68985 5.71770 5.74960 5.76376 6.34058 6.37466 6.40885 6.43613 6.48169 6.56766 6.60281 6.65597 6.71752 14.56060 49.87412 49.87657 49.88398 49.88665 49.89294 49.92077 49.93552 49.95016 49.96490 66.84020 66.85708 66.86274 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 0.838273 -0.341908 -0.435449 -0.370075 0.288698 0.430720 0.325198 0.442884 0.264098 0.335191 0.308298 0.411113 0.368762 0.284028 0.276441 0.301494 0.282120 0.389418 0.497062 0.444643 0.393549 0.298727 -0.705935 -0.695841 -0.644287 -0.659589 -0.639353 -0.622644 -0.682650 -0.655023 -0.727962 -0.00000 2.5275 -2.6998 -1.7811 4.1048 -65.3683 -80.2011 -83.1384 -8.2783 7.4398 -11.2021 10.8676 -3.9651 -6.9025 -8.2783 7.4398 -11.2021 50.3295 -90.8470 -47.1985 15.7489 -29.6100 -3.2467 -3.7774 16.8234 -4.2988 3.1032 -1213.1016 -1499.4635 -733.8186 -46.8561 83.3507 -50.4322 -52.6521 24.3131 -79.8166 -574.7843 -459.8878 -382.8949 -55.7818 42.3507 -30.0731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929093 RMSD=4.185e-09 Dipole=1.0244224,-1.1711188,-0.4325586 Quadrupole=11.5866457,-11.3900671,-0.1965786,3.5688087,-6.4287856,1.3846241 PG=C01 [X(B1F3H18O9)] 0 0.6728412013 -1.1324867929 1.41204582 0 0.0020777792 -0.9530856515 0.1652771661 0 0.7589455112 0.2015297463 2.0140459639 0 -0.0809066876 -1.9226336233 2.2698135846 0 2.432071884 -1.9746064646 1.9023061362 0 -2.3744118744 1.4382135105 1.2832660107 0 -1.6637848663 -0.2991045646 -2.3959956283 0 -1.5050127676 2.0223038666 -0.5495105882 0 -1.6169290021 -1.2434040415 -0.3494397592 0 -2.8303101451 0.6343922037 0.0252621089 0 -2.9947504888 -1.8540588686 -0.754626945 0 -0.248986485 -0.1578813189 -3.0585742933 0 2.0733149796 1.2179103405 -0.5314760168 0 1.3149083546 1.4514584424 0.7789753995 0 -2.1005295685 0.5571010549 3.5086413075 0 -0.7881958808 0.7608767037 2.7206477528 0 1.8134122705 -0.901261293 -4.0180472051 0 1.9200254835 -0.792712445 -2.4669393279 0 0.1517390467 2.1027049241 -0.790716557 0 -0.8587798113 1.4791674761 -1.9650679962 0 2.6790212374 -0.9372430577 -0.2392983726 0 3.8974545276 -0.3954867418 -1.0662971304 0 1.9854669259 -1.6401256264 1.1209240612 0 -2.6245942673 1.5340878065 0.3361275701 0 -2.4610469509 -1.055366585 -0.8061149556 0 -1.0902357546 0.3214808013 -2.8792190008 0 1.5046853178 1.8702273794 -0.0787611114 0 -1.6781390581 1.1299860271 2.861935959 0 1.2946694323 -0.9195959434 -3.2093683718 0 -0.7598249366 2.2163766026 -1.2407180623 0 2.9362295934 -0.3856218673 -1.0252665183 Gaussian 16 13-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 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:.6728,-1.1325,1.412;.0021,-.9531,.1653;.7589,.2015,2.014;-.0809,-1.9226,2.2698;2.4321,-1.9746,1.9023;-2.3744,1.4382,1.2833;-1.6638,-.2991,-2.396;-1.505,2.0223,-.5495;-1.6169,-1.2434,-.3494;-2.8303,.6344,.0253;-2.9947,-1.8541,-.7546;-.249,-.1579,-3.0586;2.0733,1.2179,-.5315;1.3149,1.4515,.779;-2.1005,.5571,3.5086;-.7882,.7609,2.7206;1.8134,-.9013,-4.018;1.92,-.7927,-2.4669;.1517,2.1027,-.7907;-.8588,1.4792,-1.9651;2.679,-.9372,-.2393;3.8975,-.3955,-1.0663;1.9855,-1.6401,1.1209;-2.6246,1.5341,.3361;-2.461,-1.0554,-.8061;-1.0902,.3215,-2.8792;1.5047,1.8702,-.0788;-1.6781,1.13,2.8619;1.2947,-.9196,-3.2094;-.7598,2.2164,-1.2407;2.9362,-.3856,-1.0253; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 1102.3998790577 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) -0.0333773188 0.000000 1.427074 0.000000 1.466089 2.307365 0.000000 1.388608 2.318617 2.298443 0.000000 2.011073 3.156841 2.747254 2.540241 0.000000 3.988839 3.551889 3.446934 4.186733 5.927296 0.000000 4.544835 3.124565 5.056553 5.187593 6.169177 4.130403 0.000000 4.306211 3.411039 3.874603 5.053632 6.122690 2.110944 2.970463 0.000000 2.891052 1.723485 3.649476 3.111464 4.690354 3.229641 2.254393 3.273744 0.000000 4.161382 3.249940 4.126183 4.374427 6.166266 1.560944 2.845116 2.003266 2.266895 0.000000 4.320459 3.261741 5.097178 4.200289 6.043528 3.921337 2.623632 4.157833 1.560599 2.612978 0.000000 4.667555 3.329955 5.184263 5.615543 5.924432 5.090828 1.568633 3.553338 3.223203 4.098899 3.965402 0.000000 3.356035 3.080375 3.039783 4.727675 4.030405 4.808752 4.443386 3.667670 4.439494 4.969506 5.930605 3.697582 0.000000 2.736750 2.807487 1.843045 3.944033 3.774632 3.723650 4.692284 3.169021 4.138994 4.291680 5.643717 4.445507 1.531995 0.000000 3.865489 4.228440 3.246051 3.429673 5.434550 2.409080 5.982355 4.355463 4.284913 3.559843 4.978833 6.860593 5.846383 4.462753 0.000000 2.726150 3.176809 1.790475 2.811536 4.303798 2.245202 5.298137 3.577563 3.758906 3.383982 4.876916 5.876587 4.355850 2.944494 1.544240 0.000000 5.553402 4.558928 6.222073 6.645964 6.048586 7.149471 3.883883 5.620491 5.034182 6.345923 5.888647 2.393050 4.088351 5.366118 8.607950 7.412225 0.000000 4.088697 3.260798 4.734538 5.264720 4.555148 6.122358 3.618339 4.830294 4.146923 5.550980 5.311637 2.336163 2.795017 3.992297 7.327648 6.054681 1.558552 0.000000 3.948440 3.205336 3.442362 5.062047 5.392287 3.335325 3.411999 1.676148 3.810427 3.422628 5.055460 3.227074 2.131319 2.059373 5.093730 3.874746 4.711755 3.784178 0.000000 4.535581 3.345938 4.481377 5.487400 6.141241 3.584758 1.998996 1.648156 3.255371 2.926088 4.139799 2.060954 3.274236 3.500780 5.688026 4.740976 4.125745 3.624234 1.670044 0.000000 2.605728 2.707390 3.171917 3.857958 2.392400 5.787761 4.890657 5.134325 4.308254 5.735221 5.770425 4.138714 2.257639 2.933186 6.254936 4.864821 3.876792 2.357827 3.991554 4.618805 0.000000 4.133217 4.123306 4.437925 5.411947 3.667911 6.944005 5.718809 5.941333 5.625058 6.893110 7.051742 4.606365 2.493305 3.672299 7.603506 6.134611 3.648543 2.455568 4.510797 5.190750 1.569078 0.000000 1.437162 2.306321 2.386151 2.381104 0.960152 5.339576 5.242528 5.327963 3.911089 5.437427 5.325976 4.965686 3.302501 3.181897 5.217697 4.002141 5.194665 3.687161 4.585380 5.229061 1.680853 3.160500 0.000000 4.375077 3.621412 4.004930 4.707272 6.350884 0.984304 3.427571 1.508699 3.033126 0.973863 3.578589 4.475519 4.787803 3.965176 3.360653 3.107435 6.677250 5.824496 3.049775 2.901141 5.879365 6.944579 5.651920 0.000000 3.840240 2.649726 4.461104 3.984791 5.667730 3.254376 1.932687 3.232940 0.977980 1.919070 0.961977 3.282113 5.079730 4.801512 4.620297 4.305256 5.348949 4.692667 4.098817 3.214700 5.172575 6.397943 4.881281 2.834914 0.000000 4.861833 3.476582 5.232390 5.706779 6.367233 4.496941 0.973442 2.914169 3.020936 3.400262 3.588041 0.984711 4.040240 4.521499 6.471551 5.625194 3.350104 3.236213 3.012823 1.493145 4.770835 5.355164 5.413778 3.763393 2.841231 0.000000 3.454094 3.207566 2.778583 4.734522 4.423508 4.133902 4.484950 3.050084 4.417289 4.508913 5.879798 4.008476 0.976631 0.973188 5.252745 3.784792 4.826431 3.600993 1.546412 3.049106 3.047413 3.440063 3.740718 4.163661 4.981483 4.120048 0.000000 3.570444 3.799248 2.742322 3.495747 5.239582 1.752712 5.448702 3.530463 3.993703 3.101585 4.870063 6.225233 5.059287 3.660656 0.961685 0.973757 7.978162 6.711220 4.199584 4.908487 5.733754 6.988943 4.911889 2.727413 4.340888 5.827536 4.396138 0.000000 4.667918 3.613883 5.369169 5.737572 5.341905 6.261405 3.130341 4.854672 4.094075 5.467465 5.029722 1.727953 3.513734 4.639956 7.670702 6.505952 0.960933 0.978964 4.036145 3.455386 3.276897 3.412028 4.443849 5.826812 4.460882 2.708698 4.198562 7.063930 0.000000 4.506060 3.550044 4.118223 5.469567 6.134423 3.095630 2.911950 1.034764 3.674110 2.896945 4.669007 3.033588 3.086526 2.994792 5.206448 4.220391 4.904567 4.211868 1.022923 1.038245 4.772193 5.342519 5.290235 2.535611 3.713131 2.526754 2.568651 4.342271 4.234484 0.000000 3.408992 3.216933 3.784539 4.724730 3.368936 6.071129 4.800679 5.074356 4.682284 5.949539 6.116051 3.785737 1.886734 3.042833 6.842075 5.405338 3.237798 1.810197 3.741680 4.331600 0.994076 0.962151 2.661553 6.038331 5.443085 4.488826 2.834440 6.220917 2.783909 4.525222 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:-.7829,-1.6643,-.544;-.062,-.4657,-.8271;-1.3828,-1.4657,.7789;-1.8244,-1.8395,-1.4456;-.2461,-3.6023,-.5213;-2.4369,1.8059,.5204;1.2483,2.3365,-1.2679;-.479,2.2838,1.1482;-.4016,.9024,-1.8188;-1.5069,2.4336,-.5647;-.685,1.8981,-2.9866;2.5132,1.6387,-.6565;1.3708,-.7976,1.8795;-.1585,-.7618,1.9631;-4.1331,.1371,.1436;-2.8174,-.3947,.7525;4.4403,.2204,-.6217;3.1483,-.5753,-.266;.5499,1.1692,1.8613;1.1136,2.2555,.7249;1.6239,-2.3072,.22;2.8947,-2.6064,1.0905;.1719,-2.7379,-.5088;-1.7557,2.5012,.3744;-.4484,1.8502,-2.0554;1.8931,2.3949,-.541;.6356,-.3112,2.2999;-3.4187,.3712,.7434;3.4864,.2132,-.7374;.4706,2.1341,1.531;2.3776,-1.8876,.7142; 0.4950102 0.4542697 0.3401101 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= 1.70D-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 Closed 1 1 1 -1012.99290927970 -1012.99290928 1 1.009880559512e+03 -4.607217321743e+03 1.481977351212e+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. PT3560.200S Wed Mar 13 18:34:00 2024 -24.64994 -24.64983 -24.63465 -19.17556 -19.15846 -19.15581 -19.14075 -19.13916 -19.13717 -19.13407 -19.13250 -19.12523 -6.85600 -1.20039 -1.15962 -1.15218 -1.08302 -1.04815 -1.04740 -1.03328 -1.03128 -1.02647 -1.01929 -1.01430 -1.01147 -0.59456 -0.58535 -0.57461 -0.57210 -0.56706 -0.55681 -0.55159 -0.55000 -0.54748 -0.54367 -0.52517 -0.49978 -0.49669 -0.45779 -0.45180 -0.43731 -0.43117 -0.42930 -0.42433 -0.41370 -0.40931 -0.40337 -0.39684 -0.39047 -0.38767 -0.38453 -0.37070 -0.35974 -0.35379 -0.35227 -0.33812 -0.33707 -0.33499 -0.33230 -0.32836 -0.32264 -0.01955 -0.00401 0.00931 0.02058 0.03768 0.04766 0.07018 0.07434 0.07829 0.08777 0.10010 0.10807 0.11604 0.12039 0.12601 0.13017 0.13428 0.14182 0.14427 0.15202 0.15775 0.16160 0.16508 0.17663 0.17977 0.18503 0.19409 0.19756 0.20219 0.20531 0.21464 0.21668 0.21862 0.22060 0.22932 0.23301 0.23872 0.24291 0.24690 0.25528 0.25603 0.26527 0.26582 0.27061 0.27223 0.27894 0.28262 0.29339 0.29864 0.29981 0.30213 0.30659 0.31467 0.31525 0.32413 0.32807 0.32966 0.35138 0.35547 0.37081 0.37272 0.38410 0.40225 0.42151 0.42634 0.43741 0.44623 0.46178 0.46240 0.47881 0.48577 0.49071 0.50153 0.50486 0.51331 0.52146 0.53545 0.53828 0.54801 0.56453 0.57007 0.57688 0.58774 0.59095 0.59589 0.60199 0.61168 0.61954 0.62367 0.63642 0.64520 0.65245 0.65642 0.66776 0.70041 0.77599 0.93209 0.94395 0.94926 0.95643 0.96962 0.97445 0.98399 0.98946 1.00155 1.00415 1.00783 1.01412 1.02438 1.03236 1.03549 1.04095 1.04605 1.05689 1.06055 1.06833 1.07383 1.07657 1.08462 1.09648 1.10870 1.11699 1.13310 1.14830 1.18805 1.21629 1.25415 1.25653 1.26267 1.27280 1.28121 1.29250 1.29839 1.30514 1.31534 1.32247 1.33589 1.34671 1.35543 1.36836 1.38362 1.38702 1.38833 1.40530 1.41853 1.41963 1.43502 1.44274 1.45417 1.46366 1.46600 1.47900 1.49377 1.49668 1.50603 1.51597 1.53208 1.54025 1.56007 1.57134 1.57867 1.58468 1.59404 1.60619 1.62342 1.63009 1.64216 1.64893 1.68905 1.69592 1.71336 1.71510 1.72607 1.74610 1.75843 1.78413 1.79135 1.79971 1.82300 1.83946 1.86181 1.92097 2.00022 2.01221 2.02249 2.02634 2.04752 2.06862 2.13825 2.16725 2.17580 2.20956 2.21532 2.23025 2.24761 2.25819 2.28215 2.29781 2.32005 2.34049 2.37512 2.38719 2.39675 2.41994 2.42725 2.45526 2.47048 2.48347 2.50974 2.53334 2.60880 2.61562 2.63810 2.66414 2.67503 2.70107 2.70930 2.73046 2.75995 2.78016 2.79498 2.81642 2.84903 2.92838 3.05822 3.06472 3.08541 3.10559 3.10998 3.12067 3.12206 3.13067 3.13930 3.14733 3.15674 3.16353 3.16657 3.17584 3.20147 3.21141 3.22618 3.27951 3.28867 3.29472 3.30178 3.30738 3.31195 3.31597 3.35201 3.36044 3.51906 3.54842 3.67454 3.68434 3.68795 3.71474 3.72198 3.72336 3.74812 3.78683 3.80077 3.81711 3.83075 3.84241 3.85482 3.85517 3.87106 3.87963 3.89029 3.89575 3.89905 3.91017 3.91662 3.92337 3.92996 3.93896 3.94646 3.99214 4.09069 4.21197 4.24107 4.35808 4.64723 4.68900 4.95617 4.96550 4.98452 4.99558 5.00517 5.01400 5.02111 5.04881 5.16826 5.30906 5.34841 5.37416 5.38275 5.39289 5.41438 5.43678 5.46993 5.57526 5.63613 5.64206 5.64784 5.65407 5.66209 5.68985 5.71770 5.74960 5.76376 6.34058 6.37466 6.40885 6.43613 6.48169 6.56766 6.60281 6.65597 6.71752 14.56060 49.87412 49.87657 49.88398 49.88665 49.89294 49.92077 49.93552 49.95016 49.96490 66.84020 66.85708 66.86274 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 0.838273 -0.341908 -0.435449 -0.370075 0.288698 0.430720 0.325198 0.442884 0.264098 0.335191 0.308298 0.411113 0.368762 0.284028 0.276441 0.301494 0.282120 0.389418 0.497062 0.444643 0.393549 0.298727 -0.705935 -0.695841 -0.644287 -0.659589 -0.639353 -0.622644 -0.682650 -0.655023 -0.727962 -0.00000 2.5275 -2.6998 -1.7811 4.1048 -65.3683 -80.2011 -83.1384 -8.2783 7.4398 -11.2021 10.8676 -3.9651 -6.9025 -8.2783 7.4398 -11.2021 50.3295 -90.8470 -47.1985 15.7489 -29.6100 -3.2467 -3.7774 16.8234 -4.2988 3.1032 -1213.1016 -1499.4635 -733.8186 -46.8561 83.3507 -50.4322 -52.6521 24.3131 -79.8166 -574.7843 -459.8878 -382.8949 -55.7818 42.3507 -30.0731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929093 RMSD=4.184e-09 Dipole=1.0244224,-1.1711188,-0.4325586 Quadrupole=11.5866457,-11.3900671,-0.1965786,3.5688087,-6.4287856,1.3846241 PG=C01 [X(B1F3H18O9)] 0 0.6728412013 -1.1324867929 1.41204582 0 0.0020777792 -0.9530856515 0.1652771661 0 0.7589455112 0.2015297463 2.0140459639 0 -0.0809066876 -1.9226336233 2.2698135846 0 2.432071884 -1.9746064646 1.9023061362 0 -2.3744118744 1.4382135105 1.2832660107 0 -1.6637848663 -0.2991045646 -2.3959956283 0 -1.5050127676 2.0223038666 -0.5495105882 0 -1.6169290021 -1.2434040415 -0.3494397592 0 -2.8303101451 0.6343922037 0.0252621089 0 -2.9947504888 -1.8540588686 -0.754626945 0 -0.248986485 -0.1578813189 -3.0585742933 0 2.0733149796 1.2179103405 -0.5314760168 0 1.3149083546 1.4514584424 0.7789753995 0 -2.1005295685 0.5571010549 3.5086413075 0 -0.7881958808 0.7608767037 2.7206477528 0 1.8134122705 -0.901261293 -4.0180472051 0 1.9200254835 -0.792712445 -2.4669393279 0 0.1517390467 2.1027049241 -0.790716557 0 -0.8587798113 1.4791674761 -1.9650679962 0 2.6790212374 -0.9372430577 -0.2392983726 0 3.8974545276 -0.3954867418 -1.0662971304 0 1.9854669259 -1.6401256264 1.1209240612 0 -2.6245942673 1.5340878065 0.3361275701 0 -2.4610469509 -1.055366585 -0.8061149556 0 -1.0902357546 0.3214808013 -2.8792190008 0 1.5046853178 1.8702273794 -0.0787611114 0 -1.6781390581 1.1299860271 2.861935959 0 1.2946694323 -0.9195959434 -3.2093683718 0 -0.7598249366 2.2163766026 -1.2407180623 0 2.9362295934 -0.3856218673 -1.0252665183 Gaussian 16 13-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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6728,-1.1325,1.412;.0021,-.9531,.1653;.7589,.2015,2.014;-.0809,-1.9226,2.2698;2.4321,-1.9746,1.9023;-2.3744,1.4382,1.2833;-1.6638,-.2991,-2.396;-1.505,2.0223,-.5495;-1.6169,-1.2434,-.3494;-2.8303,.6344,.0253;-2.9947,-1.8541,-.7546;-.249,-.1579,-3.0586;2.0733,1.2179,-.5315;1.3149,1.4515,.779;-2.1005,.5571,3.5086;-.7882,.7609,2.7206;1.8134,-.9013,-4.018;1.92,-.7927,-2.4669;.1517,2.1027,-.7907;-.8588,1.4792,-1.9651;2.679,-.9372,-.2393;3.8975,-.3955,-1.0663;1.9855,-1.6401,1.1209;-2.6246,1.5341,.3361;-2.461,-1.0554,-.8061;-1.0902,.3215,-2.8792;1.5047,1.8702,-.0788;-1.6781,1.13,2.8619;1.2947,-.9196,-3.2094;-.7598,2.2164,-1.2407;2.9362,-.3856,-1.0253; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 1102.3998790577 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) -0.0333773188 0.000000 1.427074 0.000000 1.466089 2.307365 0.000000 1.388608 2.318617 2.298443 0.000000 2.011073 3.156841 2.747254 2.540241 0.000000 3.988839 3.551889 3.446934 4.186733 5.927296 0.000000 4.544835 3.124565 5.056553 5.187593 6.169177 4.130403 0.000000 4.306211 3.411039 3.874603 5.053632 6.122690 2.110944 2.970463 0.000000 2.891052 1.723485 3.649476 3.111464 4.690354 3.229641 2.254393 3.273744 0.000000 4.161382 3.249940 4.126183 4.374427 6.166266 1.560944 2.845116 2.003266 2.266895 0.000000 4.320459 3.261741 5.097178 4.200289 6.043528 3.921337 2.623632 4.157833 1.560599 2.612978 0.000000 4.667555 3.329955 5.184263 5.615543 5.924432 5.090828 1.568633 3.553338 3.223203 4.098899 3.965402 0.000000 3.356035 3.080375 3.039783 4.727675 4.030405 4.808752 4.443386 3.667670 4.439494 4.969506 5.930605 3.697582 0.000000 2.736750 2.807487 1.843045 3.944033 3.774632 3.723650 4.692284 3.169021 4.138994 4.291680 5.643717 4.445507 1.531995 0.000000 3.865489 4.228440 3.246051 3.429673 5.434550 2.409080 5.982355 4.355463 4.284913 3.559843 4.978833 6.860593 5.846383 4.462753 0.000000 2.726150 3.176809 1.790475 2.811536 4.303798 2.245202 5.298137 3.577563 3.758906 3.383982 4.876916 5.876587 4.355850 2.944494 1.544240 0.000000 5.553402 4.558928 6.222073 6.645964 6.048586 7.149471 3.883883 5.620491 5.034182 6.345923 5.888647 2.393050 4.088351 5.366118 8.607950 7.412225 0.000000 4.088697 3.260798 4.734538 5.264720 4.555148 6.122358 3.618339 4.830294 4.146923 5.550980 5.311637 2.336163 2.795017 3.992297 7.327648 6.054681 1.558552 0.000000 3.948440 3.205336 3.442362 5.062047 5.392287 3.335325 3.411999 1.676148 3.810427 3.422628 5.055460 3.227074 2.131319 2.059373 5.093730 3.874746 4.711755 3.784178 0.000000 4.535581 3.345938 4.481377 5.487400 6.141241 3.584758 1.998996 1.648156 3.255371 2.926088 4.139799 2.060954 3.274236 3.500780 5.688026 4.740976 4.125745 3.624234 1.670044 0.000000 2.605728 2.707390 3.171917 3.857958 2.392400 5.787761 4.890657 5.134325 4.308254 5.735221 5.770425 4.138714 2.257639 2.933186 6.254936 4.864821 3.876792 2.357827 3.991554 4.618805 0.000000 4.133217 4.123306 4.437925 5.411947 3.667911 6.944005 5.718809 5.941333 5.625058 6.893110 7.051742 4.606365 2.493305 3.672299 7.603506 6.134611 3.648543 2.455568 4.510797 5.190750 1.569078 0.000000 1.437162 2.306321 2.386151 2.381104 0.960152 5.339576 5.242528 5.327963 3.911089 5.437427 5.325976 4.965686 3.302501 3.181897 5.217697 4.002141 5.194665 3.687161 4.585380 5.229061 1.680853 3.160500 0.000000 4.375077 3.621412 4.004930 4.707272 6.350884 0.984304 3.427571 1.508699 3.033126 0.973863 3.578589 4.475519 4.787803 3.965176 3.360653 3.107435 6.677250 5.824496 3.049775 2.901141 5.879365 6.944579 5.651920 0.000000 3.840240 2.649726 4.461104 3.984791 5.667730 3.254376 1.932687 3.232940 0.977980 1.919070 0.961977 3.282113 5.079730 4.801512 4.620297 4.305256 5.348949 4.692667 4.098817 3.214700 5.172575 6.397943 4.881281 2.834914 0.000000 4.861833 3.476582 5.232390 5.706779 6.367233 4.496941 0.973442 2.914169 3.020936 3.400262 3.588041 0.984711 4.040240 4.521499 6.471551 5.625194 3.350104 3.236213 3.012823 1.493145 4.770835 5.355164 5.413778 3.763393 2.841231 0.000000 3.454094 3.207566 2.778583 4.734522 4.423508 4.133902 4.484950 3.050084 4.417289 4.508913 5.879798 4.008476 0.976631 0.973188 5.252745 3.784792 4.826431 3.600993 1.546412 3.049106 3.047413 3.440063 3.740718 4.163661 4.981483 4.120048 0.000000 3.570444 3.799248 2.742322 3.495747 5.239582 1.752712 5.448702 3.530463 3.993703 3.101585 4.870063 6.225233 5.059287 3.660656 0.961685 0.973757 7.978162 6.711220 4.199584 4.908487 5.733754 6.988943 4.911889 2.727413 4.340888 5.827536 4.396138 0.000000 4.667918 3.613883 5.369169 5.737572 5.341905 6.261405 3.130341 4.854672 4.094075 5.467465 5.029722 1.727953 3.513734 4.639956 7.670702 6.505952 0.960933 0.978964 4.036145 3.455386 3.276897 3.412028 4.443849 5.826812 4.460882 2.708698 4.198562 7.063930 0.000000 4.506060 3.550044 4.118223 5.469567 6.134423 3.095630 2.911950 1.034764 3.674110 2.896945 4.669007 3.033588 3.086526 2.994792 5.206448 4.220391 4.904567 4.211868 1.022923 1.038245 4.772193 5.342519 5.290235 2.535611 3.713131 2.526754 2.568651 4.342271 4.234484 0.000000 3.408992 3.216933 3.784539 4.724730 3.368936 6.071129 4.800679 5.074356 4.682284 5.949539 6.116051 3.785737 1.886734 3.042833 6.842075 5.405338 3.237798 1.810197 3.741680 4.331600 0.994076 0.962151 2.661553 6.038331 5.443085 4.488826 2.834440 6.220917 2.783909 4.525222 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:-.7829,-1.6643,-.544;-.062,-.4657,-.8271;-1.3828,-1.4657,.7789;-1.8244,-1.8395,-1.4456;-.2461,-3.6023,-.5213;-2.4369,1.8059,.5204;1.2483,2.3365,-1.2679;-.479,2.2838,1.1482;-.4016,.9024,-1.8188;-1.5069,2.4336,-.5647;-.685,1.8981,-2.9866;2.5132,1.6387,-.6565;1.3708,-.7976,1.8795;-.1585,-.7618,1.9631;-4.1331,.1371,.1436;-2.8174,-.3947,.7525;4.4403,.2204,-.6217;3.1483,-.5753,-.266;.5499,1.1692,1.8613;1.1136,2.2555,.7249;1.6239,-2.3072,.22;2.8947,-2.6064,1.0905;.1719,-2.7379,-.5088;-1.7557,2.5012,.3744;-.4484,1.8502,-2.0554;1.8931,2.3949,-.541;.6356,-.3112,2.2999;-3.4187,.3712,.7434;3.4864,.2132,-.7374;.4706,2.1341,1.531;2.3776,-1.8876,.7142; 0.4950102 0.4542697 0.3401101 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= 3.77D-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 -1013.00025234717 -1013.04211940837 -0.041867061193 -1013.04234245934 -0.000223050975 -1013.04263230714 -0.000289847801 -1013.04264780587 -0.000015498728 -1013.04264893389 -0.000001128016 -1013.04264900434 -0.000000070451 -1013.04264901644 -0.000000012101 -1013.04264901658 -0.000000000136 -1013.04264902 9 1.009731266105e+03 -4.607454377733e+03 1.482313960873e+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. PT2804.700S Wed Mar 13 18:39:52 2024 -24.64613 -24.64578 -24.63044 -19.17516 -19.15614 -19.15359 -19.14015 -19.13837 -19.13577 -19.13421 -19.13214 -19.12156 -6.84384 -1.19454 -1.15470 -1.14685 -1.08151 -1.04504 -1.04443 -1.03161 -1.02896 -1.02419 -1.01761 -1.01247 -1.00692 -0.58971 -0.58385 -0.57324 -0.56900 -0.56340 -0.55478 -0.54904 -0.54802 -0.54522 -0.54184 -0.52043 -0.49497 -0.49161 -0.45596 -0.45098 -0.43569 -0.42992 -0.42769 -0.42210 -0.41186 -0.40753 -0.40175 -0.39551 -0.38822 -0.38773 -0.38241 -0.36780 -0.35673 -0.35230 -0.35081 -0.33828 -0.33696 -0.33474 -0.33291 -0.32820 -0.32038 -0.01947 -0.00321 0.00953 0.02049 0.03680 0.04671 0.06935 0.07316 0.07698 0.08663 0.09938 0.10737 0.11541 0.11856 0.12476 0.12892 0.13277 0.13985 0.14166 0.14997 0.15661 0.16000 0.16198 0.17416 0.17551 0.18222 0.18948 0.19321 0.19713 0.20275 0.20877 0.20993 0.21477 0.21868 0.22498 0.22707 0.23100 0.24029 0.24197 0.24770 0.25171 0.25800 0.26192 0.26836 0.26885 0.27455 0.27803 0.28067 0.28918 0.29146 0.29551 0.29820 0.30537 0.30683 0.31081 0.31831 0.31994 0.33544 0.34709 0.35751 0.36487 0.37064 0.38213 0.40083 0.40627 0.41241 0.41477 0.43300 0.43880 0.44633 0.45165 0.45602 0.46284 0.47939 0.48348 0.48749 0.49477 0.50688 0.51448 0.51864 0.52229 0.52864 0.53143 0.54064 0.54531 0.55628 0.55999 0.56726 0.57036 0.57839 0.58283 0.58538 0.59525 0.59988 0.60702 0.61207 0.63006 0.63438 0.64875 0.65178 0.66134 0.67574 0.68422 0.69439 0.70912 0.71995 0.72395 0.73732 0.75384 0.75641 0.77129 0.77786 0.79736 0.80192 0.80539 0.81224 0.81652 0.82208 0.84160 0.84477 0.85510 0.86637 0.87438 0.87950 0.89066 0.89358 0.89625 0.91293 0.91733 0.92087 0.92268 0.92837 0.93677 0.94515 0.94935 0.95931 0.96272 0.97089 0.97805 0.98254 0.98454 0.98771 0.99934 1.00793 1.00919 1.01462 1.03195 1.04137 1.04467 1.05283 1.05831 1.05983 1.07293 1.07684 1.08206 1.08712 1.09468 1.09749 1.10189 1.12308 1.12609 1.12960 1.13558 1.14098 1.15355 1.16631 1.16951 1.17924 1.18188 1.19481 1.20597 1.20960 1.21873 1.22502 1.22549 1.24385 1.25756 1.26607 1.27592 1.28232 1.28509 1.28804 1.30026 1.30326 1.31795 1.32514 1.33725 1.34040 1.34697 1.35032 1.35958 1.36193 1.37328 1.37729 1.38186 1.39438 1.40155 1.42368 1.42716 1.42963 1.43827 1.44692 1.45058 1.46119 1.48047 1.48413 1.49696 1.50813 1.51864 1.52138 1.52635 1.53446 1.55583 1.56052 1.57521 1.58783 1.59818 1.59921 1.61768 1.62539 1.63686 1.63960 1.65360 1.65810 1.67631 1.68284 1.68713 1.70429 1.71842 1.71946 1.73991 1.75593 1.76826 1.77983 1.78728 1.78990 1.81970 1.83050 1.84435 1.85791 1.88177 1.90031 1.91874 1.94074 1.96211 1.97835 1.98654 1.99443 2.03326 2.07273 2.07820 2.09248 2.12350 2.12558 2.15501 2.16414 2.19453 2.22545 2.23716 2.25040 2.26169 2.27894 2.29344 2.30415 2.34226 2.37291 2.38148 2.45816 2.52628 2.55222 2.65145 2.68668 2.70184 2.70925 2.72606 2.73064 2.74331 2.76298 2.76889 2.78628 2.79211 2.80588 2.82564 2.84916 2.86072 2.88609 2.89937 2.93765 2.93918 2.97775 2.98601 2.99539 3.00671 3.03773 3.10144 3.12486 3.16516 3.17768 3.19171 3.20664 3.21897 3.23739 3.24943 3.25985 3.27754 3.29648 3.30152 3.30783 3.31561 3.32218 3.34319 3.35857 3.36505 3.37444 3.38619 3.39450 3.40594 3.42013 3.42858 3.43046 3.44557 3.45936 3.46033 3.46944 3.47346 3.48607 3.49989 3.51137 3.51838 3.53008 3.54080 3.54365 3.55519 3.55815 3.57043 3.59421 3.59503 3.62070 3.63691 3.72054 3.75129 3.77336 3.79614 3.84564 3.84983 3.89709 3.90732 3.94538 3.97142 3.98932 3.99740 4.02524 4.02962 4.05666 4.06907 4.07591 4.10048 4.11638 4.13661 4.15098 4.15965 4.16655 4.17550 4.22251 4.22491 4.24852 4.25971 4.28857 4.30267 4.31566 4.33915 4.34808 4.37266 4.37906 4.38793 4.41332 4.42805 4.61676 4.63064 4.63545 4.63794 4.65461 4.67350 4.68186 4.69200 4.70064 4.70290 4.71939 4.72306 4.74207 4.75861 4.77603 4.80815 4.81846 4.82469 4.82716 4.83612 4.84420 4.87905 4.88297 4.90141 4.91002 4.91495 4.93250 4.94978 4.96410 4.99597 5.00729 5.02744 5.03775 5.05531 5.07439 5.07633 5.08808 5.09418 5.10653 5.11261 5.12335 5.13921 5.14446 5.15395 5.16174 5.18218 5.19665 5.20561 5.20909 5.21727 5.22496 5.23709 5.25247 5.26273 5.27383 5.27888 5.28844 5.29508 5.31072 5.32035 5.32694 5.34483 5.34990 5.35625 5.38178 5.39837 5.40243 5.41212 5.41848 5.43128 5.43655 5.44136 5.46440 5.46954 5.47624 5.48699 5.49525 5.51416 5.53581 5.54045 5.56014 5.56486 5.57347 5.58037 5.58580 5.59435 5.60746 5.61377 5.62586 5.62901 5.63966 5.64926 5.66096 5.68956 5.69511 5.71335 5.72135 5.75423 5.75778 5.76932 5.78533 5.79489 5.80184 5.82859 5.85801 5.91872 5.92518 5.92762 6.00021 6.15109 6.43990 6.50586 6.52312 6.55976 6.62879 6.63891 6.66021 6.66285 6.66818 6.69666 6.70354 6.71770 6.72260 6.72614 6.75632 6.77387 6.84970 6.86699 6.91348 6.93197 6.94181 6.96911 6.97572 6.98128 6.99575 7.00632 7.00742 7.01875 7.02084 7.03312 7.04445 7.05001 7.07263 7.09588 7.12056 7.12285 7.13091 7.14386 7.18617 7.23489 7.33136 7.38437 7.42464 7.46180 7.48936 7.66296 8.04061 8.10025 14.33163 14.35826 14.36228 14.36682 14.37640 14.38209 14.39905 14.39939 14.40934 14.41455 14.41924 14.42271 14.42505 14.42889 14.43683 14.44033 14.45514 14.45833 14.46681 14.47198 14.47608 14.47851 14.48583 14.48996 14.49191 14.51930 14.55755 14.65692 14.65980 14.66242 14.66625 14.67520 14.68066 14.68828 14.69566 14.84514 14.84813 14.99218 15.03525 15.04218 15.04855 15.05995 15.06745 15.07616 15.07846 16.07288 19.35263 19.36848 19.37161 19.39160 19.39967 19.43213 19.43995 19.46473 19.46647 19.52494 19.56428 19.57935 19.61251 19.65241 19.67598 49.98779 50.00614 50.01238 50.02747 50.03853 50.04756 50.06070 50.07737 50.17984 66.99638 67.06084 67.09208 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 1.076828 -0.345301 -0.474949 -0.387801 0.238095 0.440805 0.303426 0.538488 0.328227 0.314685 0.270556 0.447867 0.367931 0.309927 0.237572 0.345745 0.235599 0.416098 0.601190 0.564089 0.464423 0.258442 -0.914328 -0.727615 -0.622932 -0.718508 -0.712543 -0.623467 -0.675588 -0.839618 -0.717345 -0.00000 2.5366 -2.2342 -1.5174 3.7052 -65.2528 -79.1666 -82.2260 -8.0632 6.9208 -10.7262 10.2956 -3.6181 -6.6775 -8.0632 6.9208 -10.7262 48.3815 -84.1165 -44.3213 15.2970 -27.0590 -2.4050 -3.4735 17.3579 -3.5722 2.7257 -1219.0168 -1486.2426 -727.1590 -45.9810 77.4716 -47.4648 -49.6913 24.1422 -77.0706 -570.0696 -455.6373 -379.4685 -53.7137 40.7491 -29.9192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.042649 RMSD=8.218e-09 Dipole=0.9283699,-1.0009643,-0.5110221 Quadrupole=11.1593594,-10.8914717,-0.2678877,3.2688749,-6.0730706,1.436813 PG=C01 [X(B1F3H18O9)] 0 0.6728412013 -1.1324867929 1.41204582 0 0.0020777792 -0.9530856515 0.1652771661 0 0.7589455112 0.2015297463 2.0140459639 0 -0.0809066876 -1.9226336233 2.2698135846 0 2.432071884 -1.9746064646 1.9023061362 0 -2.3744118744 1.4382135105 1.2832660107 0 -1.6637848663 -0.2991045646 -2.3959956283 0 -1.5050127676 2.0223038666 -0.5495105882 0 -1.6169290021 -1.2434040415 -0.3494397592 0 -2.8303101451 0.6343922037 0.0252621089 0 -2.9947504888 -1.8540588686 -0.754626945 0 -0.248986485 -0.1578813189 -3.0585742933 0 2.0733149796 1.2179103405 -0.5314760168 0 1.3149083546 1.4514584424 0.7789753995 0 -2.1005295685 0.5571010549 3.5086413075 0 -0.7881958808 0.7608767037 2.7206477528 0 1.8134122705 -0.901261293 -4.0180472051 0 1.9200254835 -0.792712445 -2.4669393279 0 0.1517390467 2.1027049241 -0.790716557 0 -0.8587798113 1.4791674761 -1.9650679962 0 2.6790212374 -0.9372430577 -0.2392983726 0 3.8974545276 -0.3954867418 -1.0662971304 0 1.9854669259 -1.6401256264 1.1209240612 0 -2.6245942673 1.5340878065 0.3361275701 0 -2.4610469509 -1.055366585 -0.8061149556 0 -1.0902357546 0.3214808013 -2.8792190008 0 1.5046853178 1.8702273794 -0.0787611114 0 -1.6781390581 1.1299860271 2.861935959 0 1.2946694323 -0.9195959434 -3.2093683718 0 -0.7598249366 2.2163766026 -1.2407180623 0 2.9362295934 -0.3856218673 -1.0252665183