Gaussian 16 GINC-CIBELES2-133 LAMSABHI Optimization 9Agua-BF3 CONF25 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8552,-1.6715,-.7031;2.0574,-2.1289,-1.1584;-.1258,-2.656,-.6723;.9991,-1.1202,.5938;.3725,-.5988,-1.6517;-.5598,-.1313,-1.4796;1.0445,.1287,-1.8239;-2.9347,1.2573,1.7941;2.1896,.6664,.9732;-2.3398,-3.9838,1.2241;1.9667,1.4362,-1.8574;2.2136,1.549,-.8958;-1.7114,.6795,-1.2915;-1.4233,1.5999,-1.501;2.7833,1.339,-2.3527;-1.9699,.7088,-.3518;2.3253,1.5866,.7236;1.5264,2.0554,1.0304;-2.0563,1.0402,1.4746;-1.7872,.1749,1.9195;-2.4248,-3.0748,.9303;-1.7894,-2.9803,.2081;-.5405,3.112,-1.5668;-.3687,3.2767,-.628;.3157,2.8594,-1.9322;-1.3024,-1.1866,2.5067;-1.7873,-1.9054,2.0421;-.3939,-1.2831,2.2003;-.0944,2.8551,1.2879;-.8304,2.2182,1.4436;-.1517,3.5226,1.9738; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212100/Gau-7824.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212100/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF25/ #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 9Agua-BF3 CONF25 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 30 26 22 27 24 25 29 27 28 30 31 1.3645 1.3902 1.4165 1.5111 1.9099 1.057 1.0052 1.421 1.6003 0.9596 0.9631 0.959 0.9991 0.96 1.6236 0.9869 0.975 1.7522 1.8582 0.9757 1.8257 1.0095 1.7005 1.56 0.9666 1.7349 0.9685 0.9646 1.9808 0.9836 0.9636 0.9856 0.9588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 8 16 16 20 10 10 22 3 14 14 24 23 20 20 27 18 18 18 24 24 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 24 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 23 19 12 18 18 16 20 30 20 30 30 22 27 27 21 24 25 25 29 27 28 28 24 30 31 30 31 31 113.0596 110.27 108.0531 109.0899 106.9341 109.3247 138.1684 119.5643 114.0682 107.3054 102.3846 114.7256 107.3294 105.5184 111.0744 104.7082 163.7104 164.7819 103.1016 105.1994 105.5769 114.2182 106.9243 120.6138 105.5452 94.1348 114.1853 105.2666 114.205 99.8712 159.001 101.5227 103.618 104.7267 157.8075 107.87 105.1094 103.9689 94.572 113.7102 117.314 100.7708 122.3754 107.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 17 19 21 19 5 5 11 17 19 21 19 6 7 12 18 20 27 30 6 7 12 18 20 27 30 13 11 17 29 26 26 29 13 11 17 29 26 26 29 10 9 1 3 1 1 1 10 9 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 188.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8927 171.169 173.218 175.4357 167.8379 173.4683 176.8845 189.3633 187.5949 188.86 180.1217 177.1343 174.2659 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 13 13 13 9 9 9 12 12 12 8 8 16 16 30 30 8 8 8 16 16 16 20 20 20 10 27 10 10 22 22 14 25 23 23 23 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 24 24 24 3 3 3 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 23 23 19 19 19 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 22 22 26 26 26 26 24 24 29 29 29 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 9 18 9 18 23 23 19 19 24 25 8 20 30 24 30 31 24 30 31 27 28 27 28 27 28 18 24 31 18 24 31 18 24 31 3 3 20 28 20 28 29 29 18 30 31 158.8885 35.8111 -82.3157 178.7214 -52.3817 56.7238 -174.3792 -61.2495 67.6475 -52.3415 -41.8212 74.1095 88.6456 -155.4237 135.9893 24.4893 6.1492 -105.3508 24.9692 -83.4936 -95.363 156.1742 -48.9027 68.4016 71.5686 -41.8593 -47.1059 61.3351 136.829 -106.0132 10.5038 -116.389 -14.1811 114.07 -10.1825 92.0254 -139.7235 75.3543 -174.9873 -46.5214 63.137 -146.9624 -37.304 166.5524 -96.019 32.8269 -73.4941 23.9345 152.7804 34.1534 131.5821 -99.5721 -86.5464 32.066 -171.159 80.7986 78.7808 -29.2617 25.0708 -82.5091 70.2069 -44.997 -163.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1090.0533360308 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= 1.83D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 31 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00116 0.00288 0.00339 0.00427 0.00483 0.00596 0.00699 0.00820 0.01054 0.01114 0.01312 0.01474 0.01587 0.01714 0.02025 0.02181 0.02632 0.03033 0.03078 0.03276 0.03417 0.03725 0.03824 0.03975 0.04243 0.04587 0.04741 0.04996 0.05147 0.05163 0.05584 0.06406 0.06616 0.06716 0.07060 0.07135 0.07509 0.07549 0.07687 0.07784 0.08146 0.08708 0.08972 0.09085 0.09278 0.09568 0.09901 0.10484 0.10658 0.11089 0.11507 0.11814 0.12601 0.13290 0.13657 0.14597 0.16160 0.16693 0.17647 0.19201 0.19316 0.20818 0.23216 0.27987 0.32414 0.37023 0.40334 0.45018 0.45172 0.46908 0.47509 0.48055 0.48613 0.49624 0.50205 0.51642 0.52111 0.52645 0.54295 0.54737 0.54899 0.55256 0.55567 0.55659 0.55761 0.58530 -1.74652745e-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 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 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 2.58592 2.63734 2.71897 2.85912 3.48864 1.98380 1.88410 2.75038 3.15991 1.81887 1.83165 1.81709 1.88873 1.81890 3.12251 1.86609 1.84637 3.33653 3.50991 1.84464 3.51518 1.90332 3.31656 3.03285 1.83515 3.38916 1.83649 1.83401 3.70086 1.85319 1.83178 1.86318 1.81849 1.99580 1.92215 1.88640 1.89857 1.86899 1.88855 2.43372 2.05688 1.97968 1.88190 1.74573 2.08392 1.88435 1.82089 1.98868 1.83000 2.83473 2.88372 1.81329 1.83593 1.91156 2.04091 1.86760 2.11781 1.81105 1.63087 1.96923 1.85470 2.19282 1.77180 2.81117 1.78518 1.83753 1.83591 2.73012 1.95467 1.84341 1.80731 1.55708 1.94911 2.06070 1.81780 2.19107 1.86463 3.28853 2.97845 2.94384 3.01227 3.01443 2.83595 2.96786 3.10520 3.32882 3.34035 3.31535 3.10643 3.07535 3.04704 2.52355 0.36689 -1.67039 -3.05132 -0.82918 1.07376 -2.98729 -0.97013 1.25201 -0.18406 -0.69303 1.35057 1.52540 -2.71418 2.32056 0.35986 0.08160 -1.87910 0.34289 -1.56464 -1.83240 2.54325 -0.73693 1.35869 1.24505 -0.73496 -1.01438 0.90066 2.46871 -1.76316 0.23547 -1.96931 -0.16323 2.04975 -0.08290 1.72318 -2.34702 1.20740 3.13917 -0.96509 0.96668 -2.66863 -0.73686 2.88283 -1.79611 0.56976 -1.25032 0.35393 2.71980 0.57847 2.18272 -1.73460 -2.28160 0.03547 -2.72538 1.67170 1.52552 -0.36059 0.35698 -1.55928 1.29263 -0.66526 -2.81506 0.00003 0.00002 -0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00003 0.00004 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00003 -0.00011 0.00028 -0.00074 0.00000 0.00005 0.00011 -0.00018 0.00002 0.00002 0.00002 0.00009 0.00001 -0.00029 0.00002 0.00004 -0.00012 -0.00033 0.00004 -0.00035 0.00016 -0.00011 -0.00055 0.00004 -0.00000 0.00002 0.00003 -0.00022 0.00002 0.00002 0.00004 0.00001 0.00007 0.00006 0.00001 0.00005 -0.00013 -0.00007 0.00062 0.00001 0.00003 -0.00011 -0.00035 0.00015 0.00005 0.00027 -0.00013 0.00007 -0.00026 -0.00001 -0.00016 0.00001 0.00011 0.00008 -0.00020 0.00026 -0.00019 0.00005 -0.00002 0.00005 -0.00031 0.00017 -0.00043 -0.00009 -0.00026 0.00001 0.00012 0.00016 -0.00019 -0.00003 0.00019 -0.00007 0.00009 -0.00012 -0.00011 0.00001 -0.00009 0.00022 0.00044 -0.00007 0.00020 0.00007 0.00017 0.00002 0.00003 0.00001 -0.00003 0.00008 0.00033 -0.00018 -0.00040 -0.00058 -0.00044 -0.00027 -0.00040 -0.00028 -0.00041 -0.00023 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0.00016 -0.00020 0.00035 0.00008 -0.00046 -0.00038 -0.00044 -0.00036 0.00068 0.00091 -0.00056 -0.00059 -0.00051 2.58591 2.63742 2.71881 2.85919 3.48791 1.98378 1.88413 2.75050 3.15988 1.81887 1.83165 1.81709 1.88879 1.81890 3.12209 1.86610 1.84640 3.33655 3.50951 1.84466 3.51489 1.90341 3.31644 3.03243 1.83517 3.38925 1.83650 1.83402 3.70082 1.85319 1.83178 1.86320 1.81849 1.99581 1.92219 1.88640 1.89855 1.86891 1.88860 2.43449 2.05670 1.97964 1.88185 1.74557 2.08407 1.88438 1.82108 1.98862 1.83005 2.83449 2.88374 1.81317 1.83593 1.91165 2.04092 1.86750 2.11791 1.81089 1.63109 1.96914 1.85474 2.19251 1.77193 2.81064 1.78507 1.83736 1.83590 2.73027 1.95498 1.84329 1.80729 1.55730 1.94908 2.06068 1.81785 2.19087 1.86465 3.28838 2.97870 2.94420 3.01222 3.01458 2.83594 2.96793 3.10507 3.32896 3.34033 3.31541 3.10653 3.07547 3.04655 2.52296 0.36626 -1.67104 -3.05161 -0.82975 1.07351 -2.98782 -0.97034 1.25151 -0.18341 -0.69264 1.35102 1.52554 -2.71399 2.32065 0.35981 0.08196 -1.87888 0.34289 -1.56466 -1.83261 2.54302 -0.73701 1.35866 1.24598 -0.73427 -1.01444 0.90048 2.46789 -1.76421 0.23437 -1.96935 -0.16315 2.04984 -0.08306 1.72314 -2.34706 1.20736 3.13919 -0.96499 0.96684 -2.66873 -0.73690 2.88279 -1.79597 0.56955 -1.25024 0.35420 2.71972 0.57844 2.18287 -1.73480 -2.28125 0.03555 -2.72584 1.67132 1.52509 -0.36094 0.35766 -1.55837 1.29206 -0.66586 -2.81557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.001059 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.548514e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 30 26 22 27 24 25 29 27 28 30 31 1.3684 1.3956 1.4388 1.513 1.8461 1.0498 0.997 1.4554 1.6722 0.9625 0.9693 0.9616 0.9995 0.9625 1.6524 0.9875 0.9771 1.7656 1.8574 0.9761 1.8602 1.0072 1.755 1.6049 0.9711 1.7935 0.9718 0.9705 1.9584 0.9807 0.9693 0.986 0.9623 -DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 8 16 16 20 10 10 22 3 14 14 24 23 20 20 27 18 18 18 24 24 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 24 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 23 19 12 18 18 16 20 30 20 30 30 22 27 27 21 24 25 25 29 27 28 28 24 30 31 30 31 31 114.3508 110.1312 108.0826 108.7802 107.085 108.2059 139.4419 117.8503 113.427 107.8251 100.0231 119.3999 107.9651 104.3291 113.9428 104.8511 162.4183 165.2251 103.8937 105.1913 109.5246 116.9357 107.0058 121.3414 103.7654 93.4421 112.8285 106.2665 125.6394 101.5167 161.0685 102.2831 105.2825 105.1902 156.4244 111.9942 105.6195 103.551 89.2142 111.676 118.0696 104.1522 125.5393 106.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 17 19 21 19 5 5 11 17 19 21 6 7 12 18 20 27 30 6 7 12 18 20 27 13 11 17 29 26 26 29 13 11 17 29 26 26 10 9 1 3 1 1 1 10 9 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 188.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6528 168.6695 172.5901 172.7142 162.4879 170.0461 177.915 190.7276 191.3877 189.9553 177.9855 176.2046 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 13 13 13 9 9 9 12 12 12 8 8 16 16 30 30 8 8 8 16 16 16 20 20 20 10 27 10 10 22 22 14 25 23 23 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 24 24 3 3 3 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 23 23 19 19 19 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 22 22 26 26 26 26 24 24 29 29 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 9 18 9 18 23 23 19 19 24 25 8 20 30 24 30 31 24 30 31 27 28 27 28 27 28 18 24 31 18 24 31 18 24 31 3 3 20 28 20 28 29 29 18 30 144.589 21.0213 -95.7063 -174.8277 -47.5085 61.5217 -171.159 -55.5843 71.735 -10.5458 -39.7076 77.3821 87.3992 -155.5111 132.9583 20.6186 4.6753 -107.6644 19.6463 -89.6474 -104.9889 145.7174 -42.2229 77.8474 71.3362 -42.1103 -58.1196 51.604 141.4466 -101.0218 13.4915 -112.8332 -9.3524 117.4423 -4.7499 98.7309 -134.4744 69.1787 179.861 -55.2958 55.3864 -152.9013 -42.219 165.1738 -102.9096 32.645 -71.638 20.2786 155.8332 33.1438 125.0604 -99.385 -130.7259 2.0322 -156.1528 95.7811 87.406 -20.6602 20.4536 -89.34 74.062 -38.1166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0335041631 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8552,-1.6714,-.7031;2.0574,-2.1289,-1.1584;-.1258,-2.656,-.6723;.9991,-1.1202,.5938;.3725,-.5988,-1.6517;-.5598,-.1313,-1.4796;1.0445,.1287,-1.8239;-2.9347,1.2573,1.7941;2.1896,.6664,.9732;-2.3398,-3.9838,1.2241;1.9667,1.4362,-1.8574;2.2136,1.5489,-.8958;-1.7114,.6795,-1.2915;-1.4233,1.5999,-1.501;2.7833,1.339,-2.3527;-1.9699,.7088,-.3518;2.3252,1.5866,.7236;1.5264,2.0554,1.0304;-2.0563,1.0402,1.4745;-1.7872,.1749,1.9195;-2.4248,-3.0748,.9303;-1.7894,-2.9803,.2081;-.5405,3.112,-1.5668;-.3687,3.2767,-.628;.3157,2.8594,-1.9322;-1.3024,-1.1866,2.5067;-1.7873,-1.9054,2.0421;-.3939,-1.2831,2.2003;-.0944,2.8551,1.2879;-.8304,2.2182,1.4436;-.1517,3.5226,1.9738; 0.000000 1.364508 0.000000 1.390179 2.297928 0.000000 1.416492 2.282007 2.286283 0.000000 1.511092 2.328784 2.332324 2.388827 0.000000 2.230889 3.307977 2.685855 2.776086 1.057022 0.000000 2.129014 2.562351 3.232713 2.721580 1.005184 1.661265 0.000000 5.401488 6.715932 5.411688 4.750529 5.124046 4.276143 5.495190 0.000000 3.171198 3.517853 4.371214 2.180211 3.434022 3.769837 3.069910 5.223090 0.000000 4.389615 5.334060 3.203296 4.443616 5.204348 5.031853 6.136476 5.305389 6.496373 0.000000 3.496476 3.634075 4.746478 3.671437 2.593208 2.997175 1.600347 6.114640 2.941843 7.577440 0.000000 3.500496 3.690503 4.817095 3.289092 2.928061 3.294822 2.060410 5.815955 2.067030 7.472519 0.999149 0.000000 3.529939 4.701960 3.744739 3.760312 2.471137 1.420959 2.860358 3.369144 4.510734 5.335668 3.797538 4.039575 0.000000 4.065696 5.112390 4.525793 4.201788 2.842888 1.934794 2.891155 3.641288 4.477299 6.280375 3.412685 3.687322 0.986879 0.000000 3.937248 3.738954 5.219850 4.232369 3.171448 3.755033 2.183546 7.063827 3.444840 8.208036 0.959985 1.578376 4.665095 4.299901 0.000000 3.710788 4.992187 3.850365 3.613071 2.980993 1.991514 3.404383 2.415914 4.365615 4.963963 4.276969 4.301539 0.975010 1.553442 5.195486 0.000000 3.848597 4.173582 5.094723 3.017032 3.772380 4.016056 3.202423 5.377839 0.963064 7.283052 2.610061 1.623643 4.601940 4.358984 3.120064 4.513878 0.000000 4.164739 4.751955 5.275079 3.248554 3.945843 3.928646 3.477284 4.595831 1.540188 7.173351 2.986065 2.106890 4.215203 3.913657 3.679479 3.993504 0.975690 0.000000 4.535567 5.822147 4.690121 3.844238 4.284679 3.512668 4.617910 0.959596 4.291637 5.038163 5.238598 4.910113 2.810695 3.093147 6.177254 1.858198 4.478867 3.750164 0.000000 4.155613 5.437077 4.182311 3.346392 4.244568 3.626860 4.693992 1.582350 4.117256 4.252489 5.472425 5.081369 3.251280 3.723235 6.363670 2.340372 4.509485 3.912403 1.009468 0.000000 3.923675 5.034582 2.833535 3.956825 4.541180 4.236700 5.466611 4.446657 5.940601 0.959044 6.885142 6.799120 4.420427 5.363449 7.575205 4.020774 6.658393 6.476166 4.167112 3.456229 0.000000 3.088210 4.170117 1.909908 3.374102 3.715434 3.532243 4.671821 4.667355 5.451299 1.530422 6.154672 6.144659 3.955899 4.902352 6.791445 3.735756 6.168729 6.085186 4.223682 3.589500 0.966570 0.000000 5.057219 5.863691 5.851667 4.995009 3.822398 3.244592 3.387966 4.524132 4.459380 7.834328 3.029705 3.237090 2.713622 1.752204 3.848209 3.048683 3.973071 3.483456 3.979934 4.725997 6.932710 6.467327 0.000000 5.097843 5.948766 5.937871 4.764084 4.076378 3.518074 3.652010 4.065611 3.990252 7.747947 3.217615 3.118519 2.998124 2.164786 4.082172 3.038797 3.455474 2.798830 3.502986 4.257137 6.855492 6.470569 0.968542 0.000000 4.725479 5.339940 5.674646 4.762831 3.469964 3.148932 2.828304 5.197788 4.094129 7.990159 2.181045 2.528532 3.044897 2.190107 2.928682 3.513723 3.565288 3.299916 4.532292 5.144325 7.135717 6.566142 0.964601 1.530856 0.000000 3.897774 5.060509 3.694479 2.993417 4.521376 4.189899 5.098223 3.024005 4.240218 3.247307 6.050725 5.605589 4.251561 4.882668 6.832687 3.494177 4.902097 4.548914 2.567536 1.560014 2.703605 2.955992 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5.471357 6.076372 0.000000 3.790505 4.954421 3.286571 3.125327 4.501656 4.164260 5.231573 3.485340 4.545814 2.480087 6.407127 6.033828 4.280021 5.046094 7.211573 3.637972 5.322765 5.117360 3.114323 2.171712 1.793465 2.203417 6.332217 6.053179 6.528350 0.980665 0.000000 3.025124 4.064904 3.105826 1.913230 3.833641 3.680887 4.350038 3.669393 3.081619 3.656724 5.294323 4.775008 4.055025 4.622336 6.058980 3.494704 3.893498 3.782516 2.975913 2.086410 2.972859 2.922999 5.583466 5.211119 5.637095 0.969338 1.531923 0.000000 5.119540 5.994919 5.954973 4.197322 4.674164 4.165387 4.442343 3.370992 3.204626 7.423375 4.139394 3.562901 3.734969 3.306397 4.982914 3.292904 2.822240 1.860153 2.728824 3.248373 6.521097 6.371523 2.875517 1.958411 3.255883 4.360653 5.156079 4.200006 0.000000 4.878365 5.920457 5.509717 3.950315 4.505717 3.865045 4.487527 2.400804 3.414493 6.647645 4.545400 4.040164 3.276541 3.062902 5.455791 2.630859 3.300870 2.405636 1.755046 2.338002 5.739120 5.683384 3.166959 2.398266 3.661908 3.613724 4.367516 3.616471 0.985951 0.000000 6.009314 6.854609 6.830010 4.991112 5.629051 5.120924 5.378866 3.699747 3.875754 8.094241 4.956137 4.324437 4.619702 4.171524 5.743547 4.108509 3.429892 2.463893 3.242279 3.766329 7.212767 7.144815 3.599791 2.636716 4.022758 4.874885 5.731342 4.803567 0.962303 1.564514 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1595,-1.5823,.0524;-1.1234,-2.8614,.5371;-2.3764,-1.2207,-.5275;-.8497,-.6466,1.1006;-.1008,-1.4569,-1.0212;.0613,-.5088,-1.4418;.7847,-1.8259,-.7497;.0099,3.7553,-.4777;.8706,-.6522,1.9793;-4.781,1.0282,-.4152;2.3361,-2.0605,-.1715;2.2556,-1.6247,.7243;.4999,.754,-2.0173;1.4857,.7106,-1.9793;2.6598,-2.957,-.0375;.263,1.5369,-1.4828;1.8394,-.6244,1.972;2.0672,.2965,1.7417;.1496,2.852,-.1762;-.6637,2.5904,.3573;-3.8373,1.1473,-.5558;-3.468,.2592,-.6897;3.138,.4288,-1.4241;3.1755,.9579,-.6098;3.1542,-.4953,-1.1279;-1.8901,1.9755,1.19;-2.6834,1.8401,.6295;-1.6209,1.0742,1.4241;2.4629,1.9259,.9363;1.652,2.3679,.5912;2.9396,2.5826,1.4534; 0.5347127 0.4116720 0.3120779 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= 407 407 407 407 407 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 7.35862108e-01 1.46421802e+00 6.05237558e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000276827 0.000591327 -0.003650597 0.007209246 -0.001069677 -0.002862912 -0.008591993 -0.004830443 0.000985432 -0.000865015 0.006332738 0.008417399 -0.000507454 0.002422017 -0.001638673 0.003680358 -0.002572351 0.000065021 -0.001607240 -0.002919771 0.000933140 -0.002829544 0.000867040 0.001288085 -0.001099169 -0.005012880 0.001550073 -0.000583811 -0.003836809 0.000435474 -0.002280378 0.002125426 -0.001380404 0.001439036 0.000412541 0.000484966 -0.002645497 0.000082558 -0.000687402 -0.000742918 0.000761041 -0.000200086 0.002411036 0.000554447 -0.001835846 -0.000877697 0.000594993 0.001982491 0.001172505 0.001808398 -0.001334436 -0.001692998 0.000864446 0.001431092 0.000702470 0.000797229 -0.002983430 -0.000434594 -0.000310397 0.001216653 -0.002055790 0.002679173 0.002128396 0.004074850 -0.000291885 -0.004262636 -0.002807008 -0.000449434 -0.001561584 0.001259279 0.000930962 0.003746217 0.004321888 -0.000994402 -0.001582287 -0.001170744 0.000541714 0.001267478 -0.000578162 -0.001107836 0.000235267 0.005010120 -0.000789108 -0.001794898 0.002388581 0.000296244 -0.004288365 -0.001812577 -0.000874289 0.001195368 -0.000209952 0.002396990 0.002701005 0.008591993 0.002577798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99364712127 -1012.99364946501 -0.000002343737 -1012.99364945684 0.000000008172 -1012.99364949957 -0.000000042734 -1012.99364950002 -0.000000000449 -1012.99364950012 -0.000000000102 -1012.99364950014 -0.000000000014 -1012.99364950 7 1.009877391750e+03 -4.585944536962e+03 1.470927830087e+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) PT24842.800S Fri Sep 30 00:01:21 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.929635 -0.322823 -0.423671 -0.437191 -0.827876 0.540521 0.495792 0.299315 0.265377 0.276445 -0.793794 0.413513 -0.696095 0.375828 0.312662 0.364381 -0.576205 0.372306 -0.807049 0.464474 -0.602796 0.320130 -0.575489 0.318771 0.304211 -0.659701 0.397607 0.293509 -0.742804 0.413416 0.307603 -0.00000 -24.66349 -24.65775 -24.64430 -19.17890 -19.16408 -19.16105 -19.15809 -19.14390 -19.13937 -19.13902 -19.13291 -19.13159 -6.87758 -1.21422 -1.17306 -1.16704 -1.08007 -1.05754 -1.05053 -1.04446 -1.03533 -1.03144 -1.02564 -1.01803 -1.01486 -0.60757 -0.59764 -0.58056 -0.57584 -0.56999 -0.56217 -0.55868 -0.55094 -0.54606 -0.54357 -0.53114 -0.51691 -0.50513 -0.46918 -0.45368 -0.44239 -0.43839 -0.43390 -0.42681 -0.41820 -0.41674 -0.41143 -0.40256 -0.39521 -0.39427 -0.38475 -0.38105 -0.37737 -0.36056 -0.35851 -0.35634 -0.34275 -0.33759 -0.33631 -0.33163 -0.32398 -0.02268 0.00139 0.00767 0.02737 0.03577 0.05068 0.05653 0.06851 0.08400 0.08693 0.09333 0.09611 0.10702 0.11067 0.12215 0.12592 0.13114 0.13799 0.14675 0.14978 0.15875 0.16423 0.16645 0.17127 0.17921 0.18362 0.18934 0.19676 0.19995 0.20473 0.20754 0.21207 0.21650 0.22196 0.22924 0.23307 0.23479 0.23617 0.24141 0.24155 0.24989 0.25407 0.26098 0.26556 0.27149 0.27533 0.27822 0.28158 0.28909 0.28995 0.29753 0.30154 0.30711 0.31358 0.31682 0.32809 0.33874 0.34745 0.35579 0.36844 0.37836 0.38743 0.40307 0.40693 0.41940 0.42247 0.43453 0.44033 0.46096 0.47375 0.48898 0.49349 0.50190 0.50866 0.51353 0.52308 0.52576 0.53074 0.54996 0.55560 0.55867 0.56682 0.57408 0.57860 0.58841 0.59444 0.60644 0.61630 0.62276 0.63107 0.64639 0.65095 0.67834 0.69241 0.69801 0.76328 0.91015 0.91669 0.93356 0.94403 0.95167 0.95563 0.95996 0.98295 0.98835 0.99906 1.00571 1.01560 1.01953 1.02713 1.02946 1.03598 1.03967 1.04967 1.06254 1.06343 1.06695 1.07380 1.07723 1.09362 1.10712 1.11178 1.13570 1.15581 1.18454 1.21628 1.22780 1.24095 1.25615 1.26864 1.27820 1.28951 1.29702 1.30126 1.31006 1.32333 1.32823 1.34241 1.34993 1.35882 1.36927 1.37326 1.38717 1.39795 1.40320 1.41444 1.41764 1.42472 1.43525 1.44334 1.45290 1.46957 1.47309 1.48524 1.49596 1.49620 1.52443 1.52466 1.54358 1.54560 1.55446 1.56591 1.57437 1.58629 1.60011 1.62390 1.64399 1.66732 1.67622 1.68812 1.69928 1.70441 1.71939 1.72800 1.73630 1.75984 1.76738 1.79571 1.82792 1.83549 1.85030 1.97304 1.99961 2.00852 2.01201 2.01372 2.03147 2.06335 2.07568 2.14182 2.16530 2.19252 2.19726 2.22464 2.23464 2.26958 2.27283 2.29053 2.30379 2.32628 2.33614 2.37139 2.37466 2.39746 2.40976 2.42578 2.47465 2.49529 2.54444 2.55044 2.62723 2.63359 2.63643 2.65950 2.66968 2.68811 2.69705 2.73143 2.76827 2.78694 2.79167 2.80835 2.88300 2.90145 3.05097 3.06212 3.07239 3.08787 3.09350 3.10824 3.11259 3.11470 3.11960 3.13689 3.14998 3.16121 3.16581 3.17568 3.18630 3.20345 3.22085 3.27331 3.28632 3.29164 3.30334 3.31237 3.32818 3.33253 3.33985 3.34621 3.44669 3.63586 3.65132 3.65607 3.69546 3.70105 3.71474 3.72362 3.74135 3.76574 3.78093 3.79980 3.80653 3.81874 3.82299 3.83998 3.87175 3.87906 3.88289 3.89055 3.89373 3.90149 3.91162 3.92095 3.92428 3.93151 3.94784 3.98063 4.07521 4.24297 4.25869 4.39137 4.64443 4.66944 4.96199 4.98209 4.98841 4.99458 5.00871 5.01220 5.02342 5.02714 5.10940 5.34470 5.36777 5.37637 5.38569 5.39375 5.43787 5.45882 5.47076 5.51260 5.63044 5.63191 5.63267 5.64683 5.65853 5.66671 5.68395 5.70136 5.76962 6.32516 6.33363 6.37083 6.40263 6.41088 6.47366 6.54924 6.63862 6.67086 14.55633 49.86420 49.88103 49.88539 49.88900 49.91360 49.92175 49.92838 49.93123 49.95619 66.82527 66.83767 66.84349 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.938793 -0.312709 -0.409212 -0.460254 -0.785166 0.532111 0.472238 0.304364 0.259884 0.283583 -0.784366 0.403347 -0.687400 0.361715 0.322589 0.368219 -0.579474 0.366708 -0.785543 0.443081 -0.619049 0.319269 -0.602612 0.325530 0.321707 -0.644311 0.376690 0.295031 -0.730631 0.391867 0.314000 -0.00000 6.66144673e-01 1.30330435e+00 4.54650829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6932 3.3127 1.1556 3.8956 -70.2655 -69.6037 -93.1666 -3.9854 6.0024 3.9953 7.4131 8.0749 -15.4880 -3.9854 6.0024 3.9953 -81.7156 52.5814 12.2594 61.2235 2.2812 23.5602 -6.4034 -1.6860 -6.2384 18.8854 -1680.3228 -1204.8294 -758.6280 -49.2254 110.7740 -38.0913 -12.9015 6.1418 24.0276 -517.6492 -534.4626 -366.9368 57.5826 47.9349 41.0451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9936495 2.677E-9 1.942E-5 -1.059271,3.4505732,-2.3913022,5.1112026,-9.6524953,2.8906798 C01 [X(B1F3H18O9)] -0.4634215 1.0695476 0.9951718 -0.000008953 0.000107191 0.000023853 0.000024708 -0.000013934 -0.000005207 -0.000035345 0.000004323 0.000047172 -0.000010515 -0.000044286 -0.000040834 0.000013781 -0.000034092 -0.000017312 -0.000003392 -0.000011284 0.000007379 0.000007181 -0.000007770 0.000013949 0.000007448 0.000006174 -0.000003779 0.000004172 0.000011043 -0.000006384 0.000003766 0.000012415 -0.000000266 0.000017681 0.000002402 -0.000007294 0.000004529 -0.000005254 0.000025777 -0.000005595 0.000005191 0.000012125 -0.000006953 0.000002688 -0.000006416 -0.000010195 0.000002576 0.000007251 0.000002100 -0.000020304 0.000014929 -0.000002262 0.000006327 -0.000021567 0.000002972 0.000001466 0.000007621 0.000000633 -0.000007247 -0.000026762 0.000005376 0.000011813 0.000005651 0.000012025 -0.000010286 0.000010065 -0.000006872 -0.000023697 -0.000036566 -0.000008116 0.000011862 -0.000000636 0.000017590 -0.000005658 -0.000013687 -0.000000201 0.000004715 0.000002170 -0.000005975 0.000014744 -0.000031177 0.000017272 -0.000003496 0.000016028 -0.000015028 -0.000004081 0.000008236 -0.000037245 -0.000012492 -0.000012339 0.000005645 -0.000002880 0.000037651 0.000009765 0.000001833 -0.000009633 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8186,-1.6631,-.7207;2.0576,-2.0826,-1.1226;-.1496,-2.668,-.6975;.8977,-1.0659,.586;.3412,-.6082,-1.6945;-.5634,-.1192,-1.4832;1.0263,.0889,-1.891;-3.0345,1.2979,1.8335;1.9401,.5294,.9025;-2.3677,-4.1425,1.2411;1.9954,1.4515,-1.9088;2.2287,1.5118,-.9388;-1.7159,.7411,-1.26;-1.3856,1.6495,-1.4621;2.8162,1.441,-2.4115;-2.0059,.7817,-.3278;2.1856,1.4474,.7117;1.4398,1.9851,1.0398;-2.1536,1.1096,1.4944;-1.853,.2469,1.9183;-2.2797,-3.2139,1.0076;-1.6225,-3.174,.2938;-.3691,3.0907,-1.547;-.2219,3.2955,-.6085;.4889,2.7794,-1.877;-1.2232,-1.1314,2.447;-1.7032,-1.9122,2.0983;-.3505,-1.1964,2.0301;-.1347,2.9366,1.3148;-.8984,2.3362,1.4828;-.1458,3.6028,2.0091; Gaussian 16 GINC-CIBELES2-133 LAMSABHI Optimization 9Agua-BF3 CONF25 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8186,-1.6631,-.7207;2.0576,-2.0826,-1.1226;-.1496,-2.668,-.6975;.8977,-1.0659,.586;.3412,-.6082,-1.6945;-.5634,-.1192,-1.4832;1.0263,.0889,-1.891;-3.0345,1.2979,1.8335;1.9401,.5294,.9025;-2.3677,-4.1425,1.2411;1.9954,1.4515,-1.9088;2.2287,1.5118,-.9388;-1.7159,.7411,-1.26;-1.3856,1.6495,-1.4621;2.8162,1.441,-2.4115;-2.0059,.7817,-.3278;2.1856,1.4474,.7117;1.4398,1.9851,1.0398;-2.1536,1.1096,1.4944;-1.853,.2469,1.9183;-2.2797,-3.2139,1.0076;-1.6225,-3.174,.2938;-.3691,3.0907,-1.547;-.2219,3.2955,-.6085;.4889,2.7794,-1.877;-1.2232,-1.1314,2.447;-1.7032,-1.9122,2.0983;-.3505,-1.1964,2.0301;-.1347,2.9366,1.3148;-.8984,2.3362,1.4828;-.1458,3.6028,2.0091; Optimization 9Agua-BF3 CONF25 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF25/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 30 26 22 27 24 25 29 27 28 30 31 1.3684 1.3956 1.4388 1.513 1.8461 1.0498 0.997 1.4554 1.6722 0.9625 0.9693 0.9616 0.9995 0.9625 1.6524 0.9875 0.9771 1.7656 1.8574 0.9761 1.8602 1.0072 1.755 1.6049 0.9711 1.7935 0.9718 0.9705 1.9584 0.9807 0.9693 0.986 0.9623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 8 16 16 20 10 10 22 3 14 14 24 23 20 20 27 18 18 18 24 24 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 24 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 23 19 12 18 18 16 20 30 20 30 30 22 27 27 21 24 25 25 29 27 28 28 24 30 31 30 31 31 114.3508 110.1312 108.0826 108.7802 107.085 108.2059 139.4419 117.8503 113.427 107.8251 100.0231 119.3999 107.9651 104.3291 113.9428 104.8511 162.4183 165.2251 103.8937 105.1913 109.5246 116.9357 107.0058 121.3414 103.7654 93.4421 112.8285 106.2665 125.6394 101.5167 161.0685 102.2831 105.2825 105.1902 156.4244 111.9942 105.6195 103.551 89.2142 111.676 118.0696 104.1522 125.5393 106.8354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 17 19 21 19 5 5 11 17 19 21 19 6 7 12 18 20 27 30 6 7 12 18 20 27 30 13 11 17 29 26 26 29 13 11 17 29 26 26 29 10 9 1 3 1 1 1 10 9 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 188.4189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6528 168.6695 172.5901 172.7142 162.4879 170.0461 177.915 190.7276 191.3877 189.9553 177.9855 176.2046 174.5823 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 13 13 13 9 9 9 12 12 12 8 8 16 16 30 30 8 8 8 16 16 16 20 20 20 10 27 10 10 22 22 14 25 23 23 23 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 24 24 24 3 3 3 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 23 23 19 19 19 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 22 22 26 26 26 26 24 24 29 29 29 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 9 18 9 18 23 23 19 19 24 25 8 20 30 24 30 31 24 30 31 27 28 27 28 27 28 18 24 31 18 24 31 18 24 31 3 3 20 28 20 28 29 29 18 30 31 144.589 21.0213 -95.7063 -174.8277 -47.5085 61.5217 -171.159 -55.5843 71.735 -10.5458 -39.7076 77.3821 87.3992 -155.5111 132.9583 20.6186 4.6753 -107.6644 19.6463 -89.6474 -104.9889 145.7174 -42.2229 77.8474 71.3362 -42.1103 -58.1196 51.604 141.4466 -101.0218 13.4915 -112.8332 -9.3524 117.4423 -4.7499 98.7309 -134.4744 69.1787 179.861 -55.2958 55.3864 -152.9013 -42.219 165.1738 -102.9096 32.645 -71.638 20.2786 155.8332 33.1438 125.0604 -99.385 -130.7259 2.0322 -156.1528 95.7811 87.406 -20.6602 20.4536 -89.34 74.062 -38.1166 -161.2908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00033 0.00047 0.00061 0.00083 0.00155 0.00198 0.00269 0.00284 0.00341 0.00395 0.00448 0.00555 0.00566 0.00663 0.00702 0.00729 0.00753 0.00895 0.00921 0.00967 0.01037 0.01048 0.01125 0.01252 0.01322 0.01409 0.01484 0.01505 0.01602 0.01668 0.01771 0.01879 0.01911 0.02043 0.02153 0.02227 0.02304 0.02488 0.02505 0.02821 0.02928 0.03001 0.03050 0.03452 0.03519 0.04021 0.04372 0.04617 0.05333 0.05727 0.05895 0.06167 0.06696 0.07320 0.07533 0.08246 0.09335 0.10349 0.11121 0.11303 0.13083 0.14708 0.18252 0.20582 0.24296 0.28382 0.31457 0.32417 0.39086 0.40688 0.41117 0.41665 0.42753 0.43699 0.45649 0.47114 0.48721 0.49432 0.49799 0.50470 0.50671 0.51069 0.53837 0.53894 0.53935 0.54209 Angle between quadratic step and forces= 74.28 degrees. 1 2 3 0.00369081 0.00001786 0.00000000 0.00001476 0.00000458 0.00000458 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 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 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 2.58592 2.63734 2.71897 2.85912 3.48864 1.98380 1.88410 2.75038 3.15991 1.81887 1.83165 1.81709 1.88873 1.81890 3.12251 1.86609 1.84637 3.33653 3.50991 1.84464 3.51518 1.90332 3.31656 3.03285 1.83515 3.38916 1.83649 1.83401 3.70086 1.85319 1.83178 1.86318 1.81849 1.99580 1.92215 1.88640 1.89857 1.86899 1.88855 2.43372 2.05688 1.97968 1.88190 1.74573 2.08392 1.88435 1.82089 1.98868 1.83000 2.83473 2.88372 1.81329 1.83593 1.91156 2.04091 1.86760 2.11781 1.81105 1.63087 1.96923 1.85470 2.19282 1.77180 2.81117 1.78518 1.83753 1.83591 2.73012 1.95467 1.84341 1.80731 1.55708 1.94911 2.06070 1.81780 2.19107 1.86463 3.28853 2.97845 2.94384 3.01227 3.01443 2.83595 2.96786 3.10520 3.32882 3.34035 3.31535 3.10643 3.07535 3.04704 2.52355 0.36689 -1.67039 -3.05132 -0.82918 1.07376 -2.98729 -0.97013 1.25201 -0.18406 -0.69303 1.35057 1.52540 -2.71418 2.32056 0.35986 0.08160 -1.87910 0.34289 -1.56464 -1.83240 2.54325 -0.73693 1.35869 1.24505 -0.73496 -1.01438 0.90066 2.46871 -1.76316 0.23547 -1.96931 -0.16323 2.04975 -0.08290 1.72318 -2.34702 1.20740 3.13917 -0.96509 0.96668 -2.66863 -0.73686 2.88283 -1.79611 0.56976 -1.25032 0.35393 2.71980 0.57847 2.18272 -1.73460 -2.28160 0.03547 -2.72538 1.67170 1.52552 -0.36059 0.35698 -1.55928 1.29263 -0.66526 -2.81506 0.00003 0.00002 -0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00003 0.00004 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00020 -0.00014 -0.00033 0.00084 0.00017 -0.00002 -0.00036 0.00028 -0.00001 -0.00002 -0.00002 0.00010 -0.00003 -0.00097 -0.00005 0.00007 0.00085 -0.00168 0.00002 -0.00007 0.00004 -0.00020 -0.00059 -0.00005 0.00079 -0.00001 -0.00001 0.00007 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00032 -0.00028 -0.00029 0.00029 0.00720 -0.00098 0.00028 0.00014 0.00071 0.00057 0.00007 0.00015 -0.00057 0.00012 -0.00056 0.00050 -0.00078 -0.00016 0.00023 0.00000 0.00010 -0.00067 0.00047 0.00078 -0.00047 0.00005 -0.00062 -0.00068 -0.00462 -0.00051 -0.00004 -0.00013 0.00066 0.00267 -0.00021 0.00021 -0.00046 0.00076 -0.00068 0.00124 -0.00082 0.00020 -0.00089 0.00082 -0.00014 -0.00018 -0.00037 0.00029 -0.00074 -0.00079 0.00052 -0.00054 -0.00009 -0.00111 0.00064 -0.00174 -0.01095 -0.01070 -0.01073 -0.00417 -0.00463 -0.00422 -0.00468 -0.00389 -0.00434 0.01158 0.00083 0.00203 -0.00008 0.00112 0.00047 0.00046 0.00078 0.00076 0.00081 0.00118 -0.00032 0.00005 0.00088 0.00036 0.00199 0.00201 -0.00048 -0.00082 -0.00248 -0.00202 -0.00220 -0.00035 0.00081 0.00130 -0.00123 -0.00007 0.00041 -0.00264 -0.00143 -0.00323 -0.00203 -0.00405 -0.00284 -0.00003 -0.00038 -0.00068 -0.00011 -0.00047 -0.00076 0.00046 0.00010 -0.00020 0.00211 0.00101 -0.00518 -0.00564 -0.00393 -0.00440 -0.00173 -0.00146 0.00302 0.00225 0.00133 0.00004 0.00020 -0.00014 -0.00033 0.00085 0.00017 -0.00002 -0.00036 0.00028 -0.00001 -0.00002 -0.00002 0.00010 -0.00003 -0.00097 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-0.17248 -0.69220 1.35260 1.52533 -2.71306 2.32103 0.36032 0.08237 -1.87834 0.34370 -1.56346 -1.83273 2.54330 -0.73605 1.35905 1.24704 -0.73295 -1.01486 0.89984 2.46623 -1.76519 0.23327 -1.96966 -0.16242 2.05105 -0.08413 1.72311 -2.34661 1.20477 3.13774 -0.96832 0.96466 -2.67268 -0.73970 2.88280 -1.79649 0.56909 -1.25043 0.35346 2.71904 0.57892 2.18281 -1.73479 -2.27949 0.03648 -2.73055 1.66605 1.52160 -0.36497 0.35525 -1.56073 1.29565 -0.66301 -2.81373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.016783 0.003691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.915693e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.1794542622 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) -0.0337886370 0.000000 1.368408 0.000000 1.395623 2.322756 0.000000 1.438816 2.301739 2.304536 0.000000 1.512979 2.333855 2.340422 2.391561 0.000000 2.207972 3.294616 2.699061 2.704157 1.049782 0.000000 2.117224 2.523776 3.226145 2.736003 0.997022 1.654352 0.000000 5.489824 6.789375 5.518821 4.754623 5.241670 4.372061 5.641281 0.000000 2.949492 3.307094 4.141291 1.931791 3.254964 3.518469 2.971981 5.119022 0.000000 4.488732 5.423463 3.294337 4.534042 5.333616 5.183126 6.263809 5.513080 6.363851 0.000000 3.535216 3.621026 4.799895 3.710343 2.650452 3.032473 1.672151 6.271279 2.959228 7.762266 0.000000 3.480817 3.603119 4.815107 3.277379 2.937333 3.279031 2.092077 5.952529 2.106877 7.605946 0.999472 0.000000 3.534861 4.715042 3.793670 3.674781 2.498235 1.455436 2.888515 3.408554 4.252969 5.525459 3.834030 4.031977 0.000000 4.047462 5.089142 4.555579 4.096529 2.851865 1.950598 2.904624 3.701778 4.231570 6.466830 3.416157 3.654531 0.987490 0.000000 4.060180 3.827845 5.349571 4.353173 3.292298 3.836386 2.302767 7.229885 3.546959 8.449307 0.962522 1.587084 4.728231 4.312793 0.000000 3.756209 5.034604 3.934815 3.560799 3.050921 2.056001 3.481040 2.448643 4.141008 5.180790 4.354141 4.340222 0.977059 1.557039 5.294219 0.000000 3.687265 3.980171 4.937201 2.826915 3.662929 3.850811 3.156508 5.341373 0.969268 7.229132 2.627446 1.652363 4.428117 4.185625 3.186201 4.369437 0.000000 4.098129 4.647922 5.214974 3.131859 3.925348 3.847908 3.515123 4.595870 1.545378 7.217026 3.047610 2.182037 4.098210 3.788807 3.755218 3.897608 0.976142 0.000000 4.629131 5.896859 4.805319 3.856013 4.398158 3.592317 4.755515 0.962502 4.176811 5.262604 5.377134 5.028604 2.813175 3.101932 6.329690 1.857365 4.422163 3.726409 0.000000 4.213058 5.474126 4.270911 3.326404 4.312517 3.656129 4.777718 1.583638 3.936943 4.471032 5.559574 5.140381 3.219426 3.689569 6.478796 2.313983 4.382646 3.825715 1.007196 0.000000 3.871867 4.962837 2.782593 3.858413 4.578217 4.327485 5.499160 4.648494 5.641798 0.961565 6.967689 6.815155 4.593729 5.527377 7.702400 4.221765 6.461756 6.392603 4.352669 3.603926 0.000000 3.044804 4.091492 1.846111 3.298582 3.793778 3.689374 4.736735 4.935888 5.174713 1.546220 6.271894 6.189324 4.213274 5.138688 6.951210 4.022598 6.002817 6.045716 4.480320 3.794032 0.971117 0.000000 4.969128 5.729866 5.825140 4.840639 3.769335 3.216375 3.328054 4.663296 4.229993 8.005479 2.899770 3.100170 2.723363 1.765616 3.689830 3.081700 3.785306 3.344599 4.044678 4.722074 7.065730 6.648788 0.000000 5.067879 5.863793 5.964617 4.658583 4.090879 3.541442 3.672198 4.226620 3.822167 7.959269 3.163509 3.048946 3.030065 2.189048 3.990000 3.095229 3.309748 2.682465 3.596076 4.282469 7.015612 6.680625 0.971830 0.000000 4.602406 5.164191 5.610115 4.584751 3.395756 3.108769 2.743677 5.326996 3.859291 8.111505 2.008466 2.348124 3.065395 2.227693 2.737410 3.551718 3.369595 3.169048 4.597541 5.128622 7.204601 6.679379 0.970517 1.542927 0.000000 3.806023 4.940651 3.660886 2.822364 4.457889 4.111729 5.036652 3.091762 3.892258 3.439681 6.000331 5.510466 4.182231 4.800075 6.821907 3.460086 4.613108 4.334025 2.606781 1.604914 2.743218 2.994728 5.874303 5.471357 6.076372 0.000000 3.790505 4.954421 3.286571 3.125327 4.501656 4.164260 5.231573 3.485340 4.545814 2.480087 6.407127 6.033828 4.280021 5.046094 7.211573 3.637972 5.322765 5.117360 3.114323 2.171712 1.793465 2.203417 6.332217 6.053179 6.528350 0.980665 0.000000 3.025124 4.064904 3.105826 1.913230 3.833641 3.680887 4.350038 3.669393 3.081619 3.656724 5.294323 4.775008 4.055025 4.622336 6.058980 3.494704 3.893498 3.782516 2.975913 2.086410 2.972859 2.922999 5.583466 5.211119 5.637095 0.969338 1.531923 0.000000 5.119540 5.994919 5.954973 4.197322 4.674164 4.165387 4.442343 3.370992 3.204626 7.423375 4.139394 3.562901 3.734969 3.306397 4.982914 3.292904 2.822240 1.860153 2.728824 3.248373 6.521097 6.371523 2.875517 1.958411 3.255883 4.360653 5.156079 4.200006 0.000000 4.878365 5.920457 5.509717 3.950315 4.505717 3.865045 4.487527 2.400804 3.414493 6.647645 4.545400 4.040164 3.276541 3.062902 5.455791 2.630859 3.300870 2.405636 1.755046 2.338002 5.739120 5.683384 3.166959 2.398266 3.661908 3.613724 4.367516 3.616471 0.985951 0.000000 6.009314 6.854609 6.830010 4.991112 5.629051 5.120924 5.378866 3.699747 3.875754 8.094241 4.956137 4.324437 4.619702 4.171524 5.743547 4.108509 3.429892 2.463893 3.242279 3.766329 7.212767 7.144815 3.599791 2.636716 4.022758 4.874885 5.731342 4.803567 0.962303 1.564514 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1595,-1.5823,.0524;-1.1234,-2.8614,.5371;-2.3764,-1.2207,-.5275;-.8497,-.6466,1.1006;-.1008,-1.4569,-1.0212;.0613,-.5088,-1.4418;.7847,-1.8259,-.7497;.0099,3.7553,-.4777;.8706,-.6522,1.9793;-4.781,1.0282,-.4152;2.3361,-2.0605,-.1715;2.2556,-1.6247,.7243;.4999,.754,-2.0173;1.4857,.7106,-1.9793;2.6598,-2.957,-.0375;.263,1.5369,-1.4828;1.8394,-.6244,1.972;2.0672,.2965,1.7417;.1496,2.852,-.1762;-.6637,2.5904,.3573;-3.8373,1.1473,-.5558;-3.468,.2592,-.6897;3.138,.4288,-1.4241;3.1755,.9579,-.6098;3.1542,-.4953,-1.1279;-1.8901,1.9755,1.19;-2.6834,1.8401,.6295;-1.6209,1.0742,1.4241;2.4629,1.9259,.9363;1.652,2.3679,.5912;2.9396,2.5826,1.4534; 0.5347127 0.4116720 0.3120779 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99364950015 -1012.99364950 1 1.009877396902e+03 -4.585944533252e+03 1.470927821224e+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 81.65% 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= 4.45D+01 1.20D+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= 2.80D+00 2.41D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.66D-02 1.62D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-04 1.10D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.22D-07 3.76D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.18D-10 9.26D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.77D-13 2.76D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 8.08D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.431 -1.266 96.343 1.040 -0.195 83.702 112.438 -1.730 114.928 1.712 -0.558 102.338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10047.500S Fri Sep 30 00:22:19 2022 -24.66349 -24.65775 -24.64430 -19.17890 -19.16408 -19.16105 -19.15809 -19.14390 -19.13937 -19.13902 -19.13291 -19.13159 -6.87758 -1.21422 -1.17306 -1.16704 -1.08007 -1.05754 -1.05053 -1.04446 -1.03533 -1.03144 -1.02564 -1.01803 -1.01486 -0.60757 -0.59764 -0.58056 -0.57584 -0.56999 -0.56217 -0.55868 -0.55094 -0.54606 -0.54357 -0.53114 -0.51691 -0.50513 -0.46918 -0.45368 -0.44239 -0.43839 -0.43390 -0.42681 -0.41820 -0.41674 -0.41143 -0.40256 -0.39521 -0.39427 -0.38475 -0.38105 -0.37737 -0.36056 -0.35851 -0.35634 -0.34275 -0.33759 -0.33631 -0.33163 -0.32398 -0.02268 0.00139 0.00767 0.02737 0.03577 0.05068 0.05653 0.06851 0.08400 0.08693 0.09333 0.09611 0.10702 0.11067 0.12215 0.12592 0.13114 0.13799 0.14675 0.14978 0.15875 0.16423 0.16645 0.17127 0.17921 0.18362 0.18934 0.19676 0.19995 0.20473 0.20754 0.21207 0.21650 0.22196 0.22924 0.23307 0.23479 0.23617 0.24141 0.24155 0.24989 0.25407 0.26098 0.26556 0.27149 0.27533 0.27822 0.28158 0.28909 0.28995 0.29753 0.30154 0.30711 0.31358 0.31682 0.32809 0.33874 0.34745 0.35579 0.36844 0.37836 0.38743 0.40307 0.40693 0.41940 0.42247 0.43453 0.44033 0.46096 0.47375 0.48898 0.49349 0.50190 0.50866 0.51353 0.52308 0.52576 0.53074 0.54996 0.55560 0.55867 0.56682 0.57408 0.57860 0.58841 0.59444 0.60644 0.61630 0.62276 0.63107 0.64639 0.65095 0.67834 0.69241 0.69801 0.76328 0.91015 0.91669 0.93356 0.94403 0.95167 0.95563 0.95996 0.98295 0.98835 0.99906 1.00571 1.01560 1.01953 1.02713 1.02946 1.03598 1.03967 1.04967 1.06254 1.06343 1.06695 1.07380 1.07723 1.09362 1.10712 1.11178 1.13570 1.15581 1.18454 1.21628 1.22780 1.24095 1.25615 1.26864 1.27820 1.28951 1.29702 1.30126 1.31006 1.32333 1.32823 1.34241 1.34993 1.35882 1.36927 1.37326 1.38717 1.39795 1.40320 1.41444 1.41764 1.42472 1.43525 1.44334 1.45290 1.46957 1.47309 1.48524 1.49596 1.49620 1.52443 1.52466 1.54358 1.54560 1.55446 1.56591 1.57437 1.58629 1.60011 1.62390 1.64399 1.66732 1.67622 1.68812 1.69928 1.70441 1.71939 1.72800 1.73630 1.75984 1.76738 1.79571 1.82792 1.83549 1.85030 1.97304 1.99961 2.00852 2.01201 2.01372 2.03147 2.06335 2.07568 2.14182 2.16530 2.19252 2.19726 2.22464 2.23464 2.26958 2.27283 2.29053 2.30379 2.32628 2.33614 2.37139 2.37466 2.39746 2.40976 2.42578 2.47465 2.49529 2.54444 2.55044 2.62723 2.63359 2.63643 2.65950 2.66968 2.68811 2.69705 2.73143 2.76827 2.78694 2.79167 2.80835 2.88300 2.90145 3.05097 3.06212 3.07239 3.08787 3.09350 3.10824 3.11259 3.11470 3.11960 3.13689 3.14998 3.16121 3.16581 3.17568 3.18630 3.20345 3.22085 3.27331 3.28632 3.29164 3.30334 3.31237 3.32818 3.33253 3.33985 3.34621 3.44669 3.63586 3.65132 3.65607 3.69546 3.70105 3.71474 3.72362 3.74135 3.76574 3.78093 3.79980 3.80653 3.81874 3.82299 3.83998 3.87175 3.87906 3.88289 3.89055 3.89373 3.90149 3.91162 3.92095 3.92428 3.93151 3.94784 3.98063 4.07521 4.24297 4.25869 4.39137 4.64443 4.66944 4.96199 4.98209 4.98841 4.99458 5.00871 5.01220 5.02342 5.02714 5.10940 5.34470 5.36777 5.37637 5.38569 5.39375 5.43787 5.45882 5.47076 5.51260 5.63044 5.63191 5.63267 5.64683 5.65853 5.66671 5.68395 5.70136 5.76962 6.32516 6.33363 6.37083 6.40263 6.41088 6.47366 6.54924 6.63862 6.67086 14.55633 49.86420 49.88103 49.88539 49.88900 49.91360 49.92175 49.92838 49.93123 49.95619 66.82527 66.83767 66.84349 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.938793 -0.312709 -0.409212 -0.460254 -0.785166 0.532111 0.472238 0.304364 0.259885 0.283583 -0.784366 0.403347 -0.687400 0.361715 0.322589 0.368219 -0.579474 0.366708 -0.785543 0.443081 -0.619049 0.319269 -0.602612 0.325530 0.321707 -0.644311 0.376690 0.295031 -0.730631 0.391867 0.314000 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.938793 -0.312709 -0.409212 -0.460254 0.219183 -0.058430 0.042534 0.047118 -0.038098 -0.016197 0.044625 0.027411 -0.024764 0.00000 6.66144828e-01 1.30330461e+00 4.54651264e-01 9.94307008e+01 -1.26626676e+00 9.63425425e+01 1.03999693e+00 -1.94850661e-01 8.37019420e+01 -3.1746 -0.0013 -0.0006 -0.0004 1.9586 4.2948 23.6829 39.3574 49.5392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6763 39.3533 49.5360 55.2799 65.6695 70.4928 82.8123 86.3351 100.0807 113.6819 144.8946 154.0351 161.8585 165.1370 172.4314 182.0573 196.4039 214.9291 224.2417 234.9261 246.4141 262.9506 298.5544 301.0052 312.1608 330.4606 348.3884 351.7872 361.3148 374.2046 400.1850 440.5276 462.3246 471.8016 494.2125 501.8551 506.3400 522.1699 527.2277 547.2742 597.7448 604.3401 613.2510 640.1447 700.5170 731.4570 736.5565 775.5684 789.7271 832.4215 866.2539 870.2197 913.4921 939.3475 1018.5764 1050.9568 1064.1368 1135.0305 1195.4707 1341.4743 1631.4251 1636.8333 1655.3616 1680.3209 1691.5937 1704.7186 1723.7216 1736.3359 1795.8445 2326.4787 3005.5444 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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) 0 1-A -1012.9936495 1.289E-9 1.942E-5 0.2429304 0.2674903 -1012.7261592 -1012.725215 -1012.8041949 -1.0592707,3.4505738,-2.3913031,5.1112016,-9.6524978,2.8906789 C01 [X(B1F3H18O9)] -0.4634213 1.0695478 0.9951722 1.8423164 -0.0472902 -0.0986193 -0.0028237 2.1067124 -0.0194191 -0.0680774 -0.0628753 1.7916182 -0.9529305 0.2384419 0.1952967 0.1951499 -0.6060559 -0.0629114 0.160746 -0.0451315 -0.5010156 -0.8358631 -0.3947761 0.1276292 -0.3571625 -0.9000675 0.0655984 0.100749 0.0620804 -0.4939788 -0.5584082 -0.0772404 0.03669 -0.0604415 -0.7102585 -0.1987497 0.0651386 -0.2134136 -1.02571 -1.1034795 0.2336864 0.0348861 0.1657466 -1.1624553 0.1926062 0.0750424 0.2455337 -0.7070067 1.0802753 -0.5934352 -0.1322048 -0.5142478 0.6384198 0.1230655 -0.1651551 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8186,-1.6631,-.7207;2.0576,-2.0826,-1.1226;-.1496,-2.668,-.6975;.8977,-1.0659,.586;.3412,-.6082,-1.6945;-.5634,-.1192,-1.4832;1.0263,.0889,-1.891;-3.0345,1.2979,1.8335;1.9401,.5294,.9025;-2.3677,-4.1425,1.2411;1.9954,1.4515,-1.9088;2.2287,1.5118,-.9388;-1.7159,.7411,-1.26;-1.3856,1.6495,-1.4621;2.8162,1.441,-2.4115;-2.0059,.7817,-.3278;2.1856,1.4474,.7117;1.4398,1.9851,1.0398;-2.1536,1.1096,1.4944;-1.853,.2469,1.9183;-2.2797,-3.2139,1.0076;-1.6225,-3.174,.2938;-.3691,3.0907,-1.547;-.2219,3.2955,-.6085;.4889,2.7794,-1.877;-1.2232,-1.1314,2.447;-1.7032,-1.9122,2.0983;-.3505,-1.1964,2.0301;-.1347,2.9366,1.3148;-.8984,2.3362,1.4828;-.1458,3.6028,2.0091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF25 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1092.1794542622 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) -0.0337886370 0.000000 1.368408 0.000000 1.395623 2.322756 0.000000 1.438816 2.301739 2.304536 0.000000 1.512979 2.333855 2.340422 2.391561 0.000000 2.207972 3.294616 2.699061 2.704157 1.049782 0.000000 2.117224 2.523776 3.226145 2.736003 0.997022 1.654352 0.000000 5.489824 6.789375 5.518821 4.754623 5.241670 4.372061 5.641281 0.000000 2.949492 3.307094 4.141291 1.931791 3.254964 3.518469 2.971981 5.119022 0.000000 4.488732 5.423463 3.294337 4.534042 5.333616 5.183126 6.263809 5.513080 6.363851 0.000000 3.535216 3.621026 4.799895 3.710343 2.650452 3.032473 1.672151 6.271279 2.959228 7.762266 0.000000 3.480817 3.603119 4.815107 3.277379 2.937333 3.279031 2.092077 5.952529 2.106877 7.605946 0.999472 0.000000 3.534861 4.715042 3.793670 3.674781 2.498235 1.455436 2.888515 3.408554 4.252969 5.525459 3.834030 4.031977 0.000000 4.047462 5.089142 4.555579 4.096529 2.851865 1.950598 2.904624 3.701778 4.231570 6.466830 3.416157 3.654531 0.987490 0.000000 4.060180 3.827845 5.349571 4.353173 3.292298 3.836386 2.302767 7.229885 3.546959 8.449307 0.962522 1.587084 4.728231 4.312793 0.000000 3.756209 5.034604 3.934815 3.560799 3.050921 2.056001 3.481040 2.448643 4.141008 5.180790 4.354141 4.340222 0.977059 1.557039 5.294219 0.000000 3.687265 3.980171 4.937201 2.826915 3.662929 3.850811 3.156508 5.341373 0.969268 7.229132 2.627446 1.652363 4.428117 4.185625 3.186201 4.369437 0.000000 4.098129 4.647922 5.214974 3.131859 3.925348 3.847908 3.515123 4.595870 1.545378 7.217026 3.047610 2.182037 4.098210 3.788807 3.755218 3.897608 0.976142 0.000000 4.629131 5.896859 4.805319 3.856013 4.398158 3.592317 4.755515 0.962502 4.176811 5.262604 5.377134 5.028604 2.813175 3.101932 6.329690 1.857365 4.422163 3.726409 0.000000 4.213058 5.474126 4.270911 3.326404 4.312517 3.656129 4.777718 1.583638 3.936943 4.471032 5.559574 5.140381 3.219426 3.689569 6.478796 2.313983 4.382646 3.825715 1.007196 0.000000 3.871867 4.962837 2.782593 3.858413 4.578217 4.327485 5.499160 4.648494 5.641798 0.961565 6.967689 6.815155 4.593729 5.527377 7.702400 4.221765 6.461756 6.392603 4.352669 3.603926 0.000000 3.044804 4.091492 1.846111 3.298582 3.793778 3.689374 4.736735 4.935888 5.174713 1.546220 6.271894 6.189324 4.213274 5.138688 6.951210 4.022598 6.002817 6.045716 4.480320 3.794032 0.971117 0.000000 4.969128 5.729866 5.825140 4.840639 3.769335 3.216375 3.328054 4.663296 4.229993 8.005479 2.899770 3.100170 2.723363 1.765616 3.689830 3.081700 3.785306 3.344599 4.044678 4.722074 7.065730 6.648788 0.000000 5.067879 5.863793 5.964617 4.658583 4.090879 3.541442 3.672198 4.226620 3.822167 7.959269 3.163509 3.048946 3.030065 2.189048 3.990000 3.095229 3.309748 2.682465 3.596076 4.282469 7.015612 6.680625 0.971830 0.000000 4.602406 5.164191 5.610115 4.584751 3.395756 3.108769 2.743677 5.326996 3.859291 8.111505 2.008466 2.348124 3.065395 2.227693 2.737410 3.551718 3.369595 3.169048 4.597541 5.128622 7.204601 6.679379 0.970517 1.542927 0.000000 3.806023 4.940651 3.660886 2.822364 4.457889 4.111729 5.036652 3.091762 3.892258 3.439681 6.000331 5.510466 4.182231 4.800075 6.821907 3.460086 4.613108 4.334025 2.606781 1.604914 2.743218 2.994728 5.874303 5.471357 6.076372 0.000000 3.790505 4.954421 3.286571 3.125327 4.501656 4.164260 5.231573 3.485340 4.545814 2.480087 6.407127 6.033828 4.280021 5.046094 7.211573 3.637972 5.322765 5.117360 3.114323 2.171712 1.793465 2.203417 6.332217 6.053179 6.528350 0.980665 0.000000 3.025124 4.064904 3.105826 1.913230 3.833641 3.680887 4.350038 3.669393 3.081619 3.656724 5.294323 4.775008 4.055025 4.622336 6.058980 3.494704 3.893498 3.782516 2.975913 2.086410 2.972859 2.922999 5.583466 5.211119 5.637095 0.969338 1.531923 0.000000 5.119540 5.994919 5.954973 4.197322 4.674164 4.165387 4.442343 3.370992 3.204626 7.423375 4.139394 3.562901 3.734969 3.306397 4.982914 3.292904 2.822240 1.860153 2.728824 3.248373 6.521097 6.371523 2.875517 1.958411 3.255883 4.360653 5.156079 4.200006 0.000000 4.878365 5.920457 5.509717 3.950315 4.505717 3.865045 4.487527 2.400804 3.414493 6.647645 4.545400 4.040164 3.276541 3.062902 5.455791 2.630859 3.300870 2.405636 1.755046 2.338002 5.739120 5.683384 3.166959 2.398266 3.661908 3.613724 4.367516 3.616471 0.985951 0.000000 6.009314 6.854609 6.830010 4.991112 5.629051 5.120924 5.378866 3.699747 3.875754 8.094241 4.956137 4.324437 4.619702 4.171524 5.743547 4.108509 3.429892 2.463893 3.242279 3.766329 7.212767 7.144815 3.599791 2.636716 4.022758 4.874885 5.731342 4.803567 0.962303 1.564514 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1595,-1.5823,.0524;-1.1234,-2.8614,.5371;-2.3764,-1.2207,-.5275;-.8497,-.6466,1.1006;-.1008,-1.4569,-1.0212;.0613,-.5088,-1.4418;.7847,-1.8259,-.7497;.0099,3.7553,-.4777;.8706,-.6522,1.9793;-4.781,1.0282,-.4152;2.3361,-2.0605,-.1715;2.2556,-1.6247,.7243;.4999,.754,-2.0173;1.4857,.7106,-1.9793;2.6598,-2.957,-.0375;.263,1.5369,-1.4828;1.8394,-.6244,1.972;2.0672,.2965,1.7417;.1496,2.852,-.1762;-.6637,2.5904,.3573;-3.8373,1.1473,-.5558;-3.468,.2592,-.6897;3.138,.4288,-1.4241;3.1755,.9579,-.6098;3.1542,-.4953,-1.1279;-1.8901,1.9755,1.19;-2.6834,1.8401,.6295;-1.6209,1.0742,1.4241;2.4629,1.9259,.9363;1.652,2.3679,.5912;2.9396,2.5826,1.4534; 0.5347127 0.4116720 0.3120779 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99364950013 -1012.99364950 1 1.009877389848e+03 -4.585944532165e+03 1.470927827192e+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. PT94.200S Fri Sep 30 00:22:31 2022 -24.66350 -24.65775 -24.64430 -19.17890 -19.16408 -19.16105 -19.15809 -19.14390 -19.13937 -19.13902 -19.13291 -19.13159 -6.87758 -1.21422 -1.17306 -1.16704 -1.08007 -1.05754 -1.05053 -1.04446 -1.03533 -1.03144 -1.02564 -1.01803 -1.01486 -0.60757 -0.59764 -0.58056 -0.57584 -0.56999 -0.56217 -0.55868 -0.55094 -0.54606 -0.54357 -0.53114 -0.51691 -0.50513 -0.46918 -0.45368 -0.44239 -0.43839 -0.43390 -0.42681 -0.41820 -0.41674 -0.41143 -0.40256 -0.39521 -0.39427 -0.38475 -0.38105 -0.37737 -0.36056 -0.35851 -0.35634 -0.34275 -0.33759 -0.33631 -0.33163 -0.32398 -0.02268 0.00139 0.00767 0.02737 0.03577 0.05068 0.05653 0.06851 0.08400 0.08693 0.09333 0.09611 0.10702 0.11067 0.12215 0.12592 0.13114 0.13799 0.14675 0.14978 0.15875 0.16423 0.16645 0.17127 0.17921 0.18362 0.18934 0.19676 0.19995 0.20473 0.20754 0.21207 0.21650 0.22196 0.22924 0.23307 0.23479 0.23617 0.24141 0.24155 0.24989 0.25407 0.26098 0.26556 0.27149 0.27533 0.27822 0.28158 0.28909 0.28995 0.29753 0.30154 0.30711 0.31358 0.31682 0.32809 0.33874 0.34745 0.35579 0.36844 0.37836 0.38743 0.40307 0.40693 0.41940 0.42247 0.43453 0.44033 0.46096 0.47375 0.48898 0.49349 0.50190 0.50866 0.51353 0.52308 0.52576 0.53074 0.54996 0.55560 0.55867 0.56682 0.57408 0.57860 0.58841 0.59444 0.60644 0.61630 0.62276 0.63107 0.64639 0.65095 0.67834 0.69241 0.69801 0.76328 0.91015 0.91669 0.93356 0.94403 0.95167 0.95563 0.95996 0.98295 0.98835 0.99906 1.00571 1.01560 1.01953 1.02713 1.02946 1.03598 1.03967 1.04967 1.06254 1.06343 1.06695 1.07380 1.07723 1.09362 1.10712 1.11178 1.13570 1.15581 1.18454 1.21628 1.22780 1.24095 1.25615 1.26864 1.27820 1.28951 1.29702 1.30126 1.31006 1.32333 1.32823 1.34241 1.34993 1.35882 1.36927 1.37326 1.38717 1.39795 1.40320 1.41444 1.41764 1.42472 1.43525 1.44334 1.45290 1.46957 1.47309 1.48524 1.49596 1.49620 1.52443 1.52466 1.54358 1.54560 1.55446 1.56591 1.57437 1.58629 1.60011 1.62390 1.64399 1.66732 1.67622 1.68812 1.69928 1.70441 1.71939 1.72800 1.73630 1.75984 1.76738 1.79571 1.82792 1.83549 1.85030 1.97304 1.99961 2.00852 2.01201 2.01372 2.03147 2.06335 2.07568 2.14182 2.16530 2.19252 2.19726 2.22464 2.23464 2.26958 2.27283 2.29053 2.30379 2.32628 2.33614 2.37139 2.37466 2.39746 2.40976 2.42578 2.47465 2.49529 2.54444 2.55044 2.62723 2.63359 2.63643 2.65950 2.66968 2.68811 2.69705 2.73143 2.76827 2.78694 2.79167 2.80835 2.88300 2.90145 3.05097 3.06212 3.07239 3.08787 3.09350 3.10824 3.11259 3.11470 3.11960 3.13689 3.14998 3.16121 3.16581 3.17568 3.18630 3.20345 3.22085 3.27331 3.28632 3.29164 3.30334 3.31237 3.32818 3.33253 3.33985 3.34621 3.44669 3.63586 3.65132 3.65607 3.69546 3.70105 3.71474 3.72362 3.74135 3.76574 3.78093 3.79980 3.80653 3.81874 3.82299 3.83998 3.87175 3.87906 3.88289 3.89055 3.89373 3.90149 3.91162 3.92095 3.92428 3.93151 3.94784 3.98063 4.07521 4.24297 4.25869 4.39137 4.64443 4.66944 4.96199 4.98209 4.98841 4.99458 5.00871 5.01220 5.02342 5.02714 5.10940 5.34470 5.36777 5.37637 5.38569 5.39375 5.43787 5.45882 5.47076 5.51260 5.63044 5.63191 5.63267 5.64683 5.65853 5.66671 5.68395 5.70136 5.76962 6.32516 6.33363 6.37083 6.40263 6.41088 6.47366 6.54924 6.63862 6.67086 14.55633 49.86420 49.88103 49.88539 49.88900 49.91360 49.92175 49.92838 49.93123 49.95619 66.82527 66.83767 66.84349 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.938793 -0.312709 -0.409212 -0.460254 -0.785166 0.532111 0.472238 0.304364 0.259884 0.283583 -0.784366 0.403347 -0.687400 0.361715 0.322589 0.368219 -0.579474 0.366708 -0.785543 0.443081 -0.619049 0.319269 -0.602612 0.325530 0.321707 -0.644311 0.376690 0.295031 -0.730631 0.391867 0.314000 -0.00000 1.6932 3.3127 1.1556 3.8956 -70.2655 -69.6037 -93.1666 -3.9854 6.0024 3.9953 7.4131 8.0749 -15.4880 -3.9854 6.0024 3.9953 -81.7156 52.5814 12.2594 61.2235 2.2812 23.5602 -6.4034 -1.6860 -6.2384 18.8854 -1680.3228 -1204.8294 -758.6280 -49.2254 110.7740 -38.0913 -12.9015 6.1418 24.0276 -517.6492 -534.4626 -366.9368 57.5826 47.9349 41.0451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-133 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9936495 RMSD=1.996e-09 Dipole=-0.4634216,1.0695476,0.9951715 Quadrupole=-1.059271,3.450574,-2.391303,5.1112039,-9.6524942,2.8906807 PG=C01 [X(B1F3H18O9)] 0 0.8185855182 -1.6631491902 -0.7206724575 0 2.0575753698 -2.0825790498 -1.1225714603 0 -0.149641906 -2.6680189299 -0.6975449013 0 0.8976695793 -1.0659441562 0.5859578497 0 0.3411707519 -0.6082084202 -1.6944698144 0 -0.5634135947 -0.1191984699 -1.4831904831 0 1.0263155399 0.0889254211 -1.8910236789 0 -3.034540148 1.2979279215 1.8334644085 0 1.9400916871 0.5293554247 0.9024878674 0 -2.3677372853 -4.1425306254 1.2411458289 0 1.9954155231 1.4515030049 -1.9088483268 0 2.2286514204 1.5117840996 -0.9388423239 0 -1.7159383733 0.7411301473 -1.2599974055 0 -1.3856055519 1.6495265012 -1.4620707908 0 2.8162241095 1.4410035827 -2.4114535314 0 -2.0058679655 0.7816911447 -0.3278280767 0 2.1855723332 1.4474084251 0.7117041194 0 1.4398287666 1.9850596802 1.0398071665 0 -2.1536492357 1.1096156801 1.4943772493 0 -1.853037233 0.2468508884 1.9183033835 0 -2.2797142111 -3.213914551 1.0076271256 0 -1.6224868373 -3.1740484149 0.2938124236 0 -0.3690934308 3.0906665088 -1.5470402663 0 -0.2219252201 3.2954952347 -0.6085096252 0 0.488911297 2.7794200152 -1.8769743273 0 -1.2231533459 -1.1313539735 2.4470254451 0 -1.7031560024 -1.9121910606 2.0983216722 0 -0.3504741197 -1.1963781566 2.0301087242 0 -0.1346802795 2.9366308343 1.3147635998 0 -0.8984406715 2.3361983149 1.4828435681 0 -0.1457814022 3.6027801445 2.0091324898 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8186,-1.6631,-.7207;2.0576,-2.0826,-1.1226;-.1496,-2.668,-.6975;.8977,-1.0659,.586;.3412,-.6082,-1.6945;-.5634,-.1192,-1.4832;1.0263,.0889,-1.891;-3.0345,1.2979,1.8335;1.9401,.5294,.9025;-2.3677,-4.1425,1.2411;1.9954,1.4515,-1.9088;2.2287,1.5118,-.9388;-1.7159,.7411,-1.26;-1.3856,1.6495,-1.4621;2.8162,1.441,-2.4115;-2.0059,.7817,-.3278;2.1856,1.4474,.7117;1.4398,1.9851,1.0398;-2.1536,1.1096,1.4944;-1.853,.2469,1.9183;-2.2797,-3.2139,1.0076;-1.6225,-3.174,.2938;-.3691,3.0907,-1.547;-.2219,3.2955,-.6085;.4889,2.7794,-1.877;-1.2232,-1.1314,2.447;-1.7032,-1.9122,2.0983;-.3505,-1.1964,2.0301;-.1347,2.9366,1.3148;-.8984,2.3362,1.4828;-.1458,3.6028,2.0091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF25 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1092.1794542622 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) -0.0337886370 0.000000 1.368408 0.000000 1.395623 2.322756 0.000000 1.438816 2.301739 2.304536 0.000000 1.512979 2.333855 2.340422 2.391561 0.000000 2.207972 3.294616 2.699061 2.704157 1.049782 0.000000 2.117224 2.523776 3.226145 2.736003 0.997022 1.654352 0.000000 5.489824 6.789375 5.518821 4.754623 5.241670 4.372061 5.641281 0.000000 2.949492 3.307094 4.141291 1.931791 3.254964 3.518469 2.971981 5.119022 0.000000 4.488732 5.423463 3.294337 4.534042 5.333616 5.183126 6.263809 5.513080 6.363851 0.000000 3.535216 3.621026 4.799895 3.710343 2.650452 3.032473 1.672151 6.271279 2.959228 7.762266 0.000000 3.480817 3.603119 4.815107 3.277379 2.937333 3.279031 2.092077 5.952529 2.106877 7.605946 0.999472 0.000000 3.534861 4.715042 3.793670 3.674781 2.498235 1.455436 2.888515 3.408554 4.252969 5.525459 3.834030 4.031977 0.000000 4.047462 5.089142 4.555579 4.096529 2.851865 1.950598 2.904624 3.701778 4.231570 6.466830 3.416157 3.654531 0.987490 0.000000 4.060180 3.827845 5.349571 4.353173 3.292298 3.836386 2.302767 7.229885 3.546959 8.449307 0.962522 1.587084 4.728231 4.312793 0.000000 3.756209 5.034604 3.934815 3.560799 3.050921 2.056001 3.481040 2.448643 4.141008 5.180790 4.354141 4.340222 0.977059 1.557039 5.294219 0.000000 3.687265 3.980171 4.937201 2.826915 3.662929 3.850811 3.156508 5.341373 0.969268 7.229132 2.627446 1.652363 4.428117 4.185625 3.186201 4.369437 0.000000 4.098129 4.647922 5.214974 3.131859 3.925348 3.847908 3.515123 4.595870 1.545378 7.217026 3.047610 2.182037 4.098210 3.788807 3.755218 3.897608 0.976142 0.000000 4.629131 5.896859 4.805319 3.856013 4.398158 3.592317 4.755515 0.962502 4.176811 5.262604 5.377134 5.028604 2.813175 3.101932 6.329690 1.857365 4.422163 3.726409 0.000000 4.213058 5.474126 4.270911 3.326404 4.312517 3.656129 4.777718 1.583638 3.936943 4.471032 5.559574 5.140381 3.219426 3.689569 6.478796 2.313983 4.382646 3.825715 1.007196 0.000000 3.871867 4.962837 2.782593 3.858413 4.578217 4.327485 5.499160 4.648494 5.641798 0.961565 6.967689 6.815155 4.593729 5.527377 7.702400 4.221765 6.461756 6.392603 4.352669 3.603926 0.000000 3.044804 4.091492 1.846111 3.298582 3.793778 3.689374 4.736735 4.935888 5.174713 1.546220 6.271894 6.189324 4.213274 5.138688 6.951210 4.022598 6.002817 6.045716 4.480320 3.794032 0.971117 0.000000 4.969128 5.729866 5.825140 4.840639 3.769335 3.216375 3.328054 4.663296 4.229993 8.005479 2.899770 3.100170 2.723363 1.765616 3.689830 3.081700 3.785306 3.344599 4.044678 4.722074 7.065730 6.648788 0.000000 5.067879 5.863793 5.964617 4.658583 4.090879 3.541442 3.672198 4.226620 3.822167 7.959269 3.163509 3.048946 3.030065 2.189048 3.990000 3.095229 3.309748 2.682465 3.596076 4.282469 7.015612 6.680625 0.971830 0.000000 4.602406 5.164191 5.610115 4.584751 3.395756 3.108769 2.743677 5.326996 3.859291 8.111505 2.008466 2.348124 3.065395 2.227693 2.737410 3.551718 3.369595 3.169048 4.597541 5.128622 7.204601 6.679379 0.970517 1.542927 0.000000 3.806023 4.940651 3.660886 2.822364 4.457889 4.111729 5.036652 3.091762 3.892258 3.439681 6.000331 5.510466 4.182231 4.800075 6.821907 3.460086 4.613108 4.334025 2.606781 1.604914 2.743218 2.994728 5.874303 5.471357 6.076372 0.000000 3.790505 4.954421 3.286571 3.125327 4.501656 4.164260 5.231573 3.485340 4.545814 2.480087 6.407127 6.033828 4.280021 5.046094 7.211573 3.637972 5.322765 5.117360 3.114323 2.171712 1.793465 2.203417 6.332217 6.053179 6.528350 0.980665 0.000000 3.025124 4.064904 3.105826 1.913230 3.833641 3.680887 4.350038 3.669393 3.081619 3.656724 5.294323 4.775008 4.055025 4.622336 6.058980 3.494704 3.893498 3.782516 2.975913 2.086410 2.972859 2.922999 5.583466 5.211119 5.637095 0.969338 1.531923 0.000000 5.119540 5.994919 5.954973 4.197322 4.674164 4.165387 4.442343 3.370992 3.204626 7.423375 4.139394 3.562901 3.734969 3.306397 4.982914 3.292904 2.822240 1.860153 2.728824 3.248373 6.521097 6.371523 2.875517 1.958411 3.255883 4.360653 5.156079 4.200006 0.000000 4.878365 5.920457 5.509717 3.950315 4.505717 3.865045 4.487527 2.400804 3.414493 6.647645 4.545400 4.040164 3.276541 3.062902 5.455791 2.630859 3.300870 2.405636 1.755046 2.338002 5.739120 5.683384 3.166959 2.398266 3.661908 3.613724 4.367516 3.616471 0.985951 0.000000 6.009314 6.854609 6.830010 4.991112 5.629051 5.120924 5.378866 3.699747 3.875754 8.094241 4.956137 4.324437 4.619702 4.171524 5.743547 4.108509 3.429892 2.463893 3.242279 3.766329 7.212767 7.144815 3.599791 2.636716 4.022758 4.874885 5.731342 4.803567 0.962303 1.564514 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1595,-1.5823,.0524;-1.1234,-2.8614,.5371;-2.3764,-1.2207,-.5275;-.8497,-.6466,1.1006;-.1008,-1.4569,-1.0212;.0613,-.5088,-1.4418;.7847,-1.8259,-.7497;.0099,3.7553,-.4777;.8706,-.6522,1.9793;-4.781,1.0282,-.4152;2.3361,-2.0605,-.1715;2.2556,-1.6247,.7243;.4999,.754,-2.0173;1.4857,.7106,-1.9793;2.6598,-2.957,-.0375;.263,1.5369,-1.4828;1.8394,-.6244,1.972;2.0672,.2965,1.7417;.1496,2.852,-.1762;-.6637,2.5904,.3573;-3.8373,1.1473,-.5558;-3.468,.2592,-.6897;3.138,.4288,-1.4241;3.1755,.9579,-.6098;3.1542,-.4953,-1.1279;-1.8901,1.9755,1.19;-2.6834,1.8401,.6295;-1.6209,1.0742,1.4241;2.4629,1.9259,.9363;1.652,2.3679,.5912;2.9396,2.5826,1.4534; 0.5347127 0.4116720 0.3120779 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99364950013 -1012.99364950 1 1.009877389848e+03 -4.585944532165e+03 1.470927827192e+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. 1 Singlet-A 7.4164 167.18 0.0239 0.000 61 62 0.69527 -1012.72110336 2 Singlet-A 7.6196 162.72 0.0441 0.000 60 62 0.67798 60 63 0.16131 3 Singlet-A 7.7294 160.41 0.0381 0.000 58 62 0.66063 59 62 -0.18301 4 Singlet-A 7.8230 158.49 0.0301 0.000 58 62 0.16874 59 62 0.57056 59 63 0.26116 59 64 0.23441 5 Singlet-A 7.9267 156.41 0.0189 0.000 57 62 0.68159 61 63 0.10920 6 Singlet-A 8.0744 153.55 0.0212 0.000 54 62 -0.18393 56 62 0.62220 56 64 -0.13929 7 Singlet-A 8.1767 151.63 0.0092 0.000 54 62 -0.13418 56 62 -0.12706 61 63 0.61545 61 64 -0.23014 8 Singlet-A 8.2006 151.19 0.0868 0.000 54 62 0.59827 54 64 -0.13835 55 62 -0.11935 56 62 0.13160 56 65 0.11429 59 64 0.10717 61 63 0.16244 9 Singlet-A 8.2606 150.09 0.0371 0.000 54 62 0.11339 55 62 0.54351 55 63 -0.25605 59 62 0.15048 59 63 -0.16424 59 64 -0.14107 10 Singlet-A 8.2791 149.76 0.0091 0.000 55 62 0.26484 55 63 -0.12414 59 62 -0.32384 59 63 0.29417 59 64 0.34977 60 63 -0.11347 60 64 -0.11882 11 Singlet-A 8.3848 147.87 0.0091 0.000 59 63 0.12519 59 64 0.11606 60 62 -0.14049 60 63 0.52578 60 64 0.39097 12 Singlet-A 8.4496 146.73 0.0003 0.000 61 63 0.22369 61 64 0.63203 61 65 0.12947 13 Singlet-A 8.4975 145.91 0.0225 0.000 58 63 0.61343 58 64 -0.25554 59 63 -0.12664 14 Singlet-A 8.5642 144.77 0.0088 0.000 60 63 -0.39647 60 64 0.53960 60 65 -0.16234 15 Singlet-A 8.6854 142.75 0.0056 0.000 57 63 0.64932 57 64 -0.16974 16 Singlet-A 8.7842 141.14 0.0015 0.000 58 63 0.16170 59 63 0.48435 59 64 -0.44023 59 65 0.12052 17 Singlet-A 8.7911 141.03 0.0004 0.000 58 63 0.21845 58 64 0.61400 59 63 -0.13621 18 Singlet-A 8.8633 139.88 0.0077 0.000 52 62 -0.11875 53 62 -0.28711 55 63 0.10818 57 63 -0.20927 57 64 -0.38670 58 64 0.11211 61 65 0.38882 19 Singlet-A 8.8858 139.53 0.0218 0.000 51 62 -0.15672 55 62 0.28538 55 63 0.49922 55 64 -0.19061 61 65 -0.19748 20 Singlet-A 8.9321 138.81 0.0090 0.000 53 62 0.36432 55 63 0.13464 57 64 0.21212 61 65 0.49199 PT6840.600S Fri Sep 30 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1.82792 1.83549 1.85030 1.97304 1.99961 2.00852 2.01201 2.01372 2.03147 2.06335 2.07568 2.14182 2.16530 2.19252 2.19726 2.22464 2.23464 2.26958 2.27283 2.29053 2.30379 2.32628 2.33614 2.37139 2.37466 2.39746 2.40976 2.42578 2.47465 2.49529 2.54444 2.55044 2.62723 2.63359 2.63643 2.65950 2.66968 2.68811 2.69705 2.73143 2.76827 2.78694 2.79167 2.80835 2.88300 2.90145 3.05097 3.06212 3.07239 3.08787 3.09350 3.10824 3.11259 3.11470 3.11960 3.13689 3.14998 3.16121 3.16581 3.17568 3.18630 3.20345 3.22085 3.27331 3.28632 3.29164 3.30334 3.31237 3.32818 3.33253 3.33985 3.34621 3.44669 3.63586 3.65132 3.65607 3.69546 3.70105 3.71474 3.72362 3.74135 3.76574 3.78093 3.79980 3.80653 3.81874 3.82299 3.83998 3.87175 3.87906 3.88289 3.89055 3.89373 3.90149 3.91162 3.92095 3.92428 3.93151 3.94784 3.98063 4.07521 4.24297 4.25869 4.39137 4.64443 4.66944 4.96199 4.98209 4.98841 4.99458 5.00871 5.01220 5.02342 5.02714 5.10940 5.34470 5.36777 5.37637 5.38569 5.39375 5.43787 5.45882 5.47076 5.51260 5.63044 5.63191 5.63267 5.64683 5.65853 5.66671 5.68395 5.70136 5.76962 6.32516 6.33363 6.37083 6.40263 6.41088 6.47366 6.54924 6.63862 6.67086 14.55633 49.86420 49.88103 49.88539 49.88900 49.91360 49.92175 49.92838 49.93123 49.95619 66.82527 66.83767 66.84349 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.938793 -0.312709 -0.409212 -0.460254 -0.785166 0.532111 0.472238 0.304364 0.259884 0.283583 -0.784366 0.403347 -0.687400 0.361715 0.322589 0.368219 -0.579474 0.366708 -0.785543 0.443081 -0.619049 0.319269 -0.602612 0.325530 0.321707 -0.644311 0.376690 0.295031 -0.730631 0.391867 0.314000 -0.00000 1.6932 3.3127 1.1556 3.8956 -70.2655 -69.6037 -93.1666 -3.9854 6.0024 3.9953 7.4131 8.0749 -15.4880 -3.9854 6.0024 3.9953 -81.7156 52.5814 12.2594 61.2235 2.2812 23.5602 -6.4034 -1.6860 -6.2384 18.8854 -1680.3228 -1204.8294 -758.6280 -49.2254 110.7740 -38.0913 -12.9015 6.1418 24.0276 -517.6492 -534.4626 -366.9368 57.5826 47.9349 41.0451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-133 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9936495 RMSD=1.996e-09 PG=C01 [X(B1F3H18O9)] 0 0.8185855182 -1.6631491902 -0.7206724575 0 2.0575753698 -2.0825790498 -1.1225714603 0 -0.149641906 -2.6680189299 -0.6975449013 0 0.8976695793 -1.0659441562 0.5859578497 0 0.3411707519 -0.6082084202 -1.6944698144 0 -0.5634135947 -0.1191984699 -1.4831904831 0 1.0263155399 0.0889254211 -1.8910236789 0 -3.034540148 1.2979279215 1.8334644085 0 1.9400916871 0.5293554247 0.9024878674 0 -2.3677372853 -4.1425306254 1.2411458289 0 1.9954155231 1.4515030049 -1.9088483268 0 2.2286514204 1.5117840996 -0.9388423239 0 -1.7159383733 0.7411301473 -1.2599974055 0 -1.3856055519 1.6495265012 -1.4620707908 0 2.8162241095 1.4410035827 -2.4114535314 0 -2.0058679655 0.7816911447 -0.3278280767 0 2.1855723332 1.4474084251 0.7117041194 0 1.4398287666 1.9850596802 1.0398071665 0 -2.1536492357 1.1096156801 1.4943772493 0 -1.853037233 0.2468508884 1.9183033835 0 -2.2797142111 -3.213914551 1.0076271256 0 -1.6224868373 -3.1740484149 0.2938124236 0 -0.3690934308 3.0906665088 -1.5470402663 0 -0.2219252201 3.2954952347 -0.6085096252 0 0.488911297 2.7794200152 -1.8769743273 0 -1.2231533459 -1.1313539735 2.4470254451 0 -1.7031560024 -1.9121910606 2.0983216722 0 -0.3504741197 -1.1963781566 2.0301087242 0 -0.1346802795 2.9366308343 1.3147635998 0 -0.8984406715 2.3361983149 1.4828435681 0 -0.1457814022 3.6027801445 2.0091324898 Gaussian 16 30-Sep-2022 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8186,-1.6631,-.7207;2.0576,-2.0826,-1.1226;-.1496,-2.668,-.6975;.8977,-1.0659,.586;.3412,-.6082,-1.6945;-.5634,-.1192,-1.4832;1.0263,.0889,-1.891;-3.0345,1.2979,1.8335;1.9401,.5294,.9025;-2.3677,-4.1425,1.2411;1.9954,1.4515,-1.9088;2.2287,1.5118,-.9388;-1.7159,.7411,-1.26;-1.3856,1.6495,-1.4621;2.8162,1.441,-2.4115;-2.0059,.7817,-.3278;2.1856,1.4474,.7117;1.4398,1.9851,1.0398;-2.1536,1.1096,1.4944;-1.853,.2469,1.9183;-2.2797,-3.2139,1.0076;-1.6225,-3.174,.2938;-.3691,3.0907,-1.547;-.2219,3.2955,-.6085;.4889,2.7794,-1.877;-1.2232,-1.1314,2.447;-1.7032,-1.9122,2.0983;-.3505,-1.1964,2.0301;-.1347,2.9366,1.3148;-.8984,2.3362,1.4828;-.1458,3.6028,2.0091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF25 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1092.1794542622 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) -0.0337886370 0.000000 1.368408 0.000000 1.395623 2.322756 0.000000 1.438816 2.301739 2.304536 0.000000 1.512979 2.333855 2.340422 2.391561 0.000000 2.207972 3.294616 2.699061 2.704157 1.049782 0.000000 2.117224 2.523776 3.226145 2.736003 0.997022 1.654352 0.000000 5.489824 6.789375 5.518821 4.754623 5.241670 4.372061 5.641281 0.000000 2.949492 3.307094 4.141291 1.931791 3.254964 3.518469 2.971981 5.119022 0.000000 4.488732 5.423463 3.294337 4.534042 5.333616 5.183126 6.263809 5.513080 6.363851 0.000000 3.535216 3.621026 4.799895 3.710343 2.650452 3.032473 1.672151 6.271279 2.959228 7.762266 0.000000 3.480817 3.603119 4.815107 3.277379 2.937333 3.279031 2.092077 5.952529 2.106877 7.605946 0.999472 0.000000 3.534861 4.715042 3.793670 3.674781 2.498235 1.455436 2.888515 3.408554 4.252969 5.525459 3.834030 4.031977 0.000000 4.047462 5.089142 4.555579 4.096529 2.851865 1.950598 2.904624 3.701778 4.231570 6.466830 3.416157 3.654531 0.987490 0.000000 4.060180 3.827845 5.349571 4.353173 3.292298 3.836386 2.302767 7.229885 3.546959 8.449307 0.962522 1.587084 4.728231 4.312793 0.000000 3.756209 5.034604 3.934815 3.560799 3.050921 2.056001 3.481040 2.448643 4.141008 5.180790 4.354141 4.340222 0.977059 1.557039 5.294219 0.000000 3.687265 3.980171 4.937201 2.826915 3.662929 3.850811 3.156508 5.341373 0.969268 7.229132 2.627446 1.652363 4.428117 4.185625 3.186201 4.369437 0.000000 4.098129 4.647922 5.214974 3.131859 3.925348 3.847908 3.515123 4.595870 1.545378 7.217026 3.047610 2.182037 4.098210 3.788807 3.755218 3.897608 0.976142 0.000000 4.629131 5.896859 4.805319 3.856013 4.398158 3.592317 4.755515 0.962502 4.176811 5.262604 5.377134 5.028604 2.813175 3.101932 6.329690 1.857365 4.422163 3.726409 0.000000 4.213058 5.474126 4.270911 3.326404 4.312517 3.656129 4.777718 1.583638 3.936943 4.471032 5.559574 5.140381 3.219426 3.689569 6.478796 2.313983 4.382646 3.825715 1.007196 0.000000 3.871867 4.962837 2.782593 3.858413 4.578217 4.327485 5.499160 4.648494 5.641798 0.961565 6.967689 6.815155 4.593729 5.527377 7.702400 4.221765 6.461756 6.392603 4.352669 3.603926 0.000000 3.044804 4.091492 1.846111 3.298582 3.793778 3.689374 4.736735 4.935888 5.174713 1.546220 6.271894 6.189324 4.213274 5.138688 6.951210 4.022598 6.002817 6.045716 4.480320 3.794032 0.971117 0.000000 4.969128 5.729866 5.825140 4.840639 3.769335 3.216375 3.328054 4.663296 4.229993 8.005479 2.899770 3.100170 2.723363 1.765616 3.689830 3.081700 3.785306 3.344599 4.044678 4.722074 7.065730 6.648788 0.000000 5.067879 5.863793 5.964617 4.658583 4.090879 3.541442 3.672198 4.226620 3.822167 7.959269 3.163509 3.048946 3.030065 2.189048 3.990000 3.095229 3.309748 2.682465 3.596076 4.282469 7.015612 6.680625 0.971830 0.000000 4.602406 5.164191 5.610115 4.584751 3.395756 3.108769 2.743677 5.326996 3.859291 8.111505 2.008466 2.348124 3.065395 2.227693 2.737410 3.551718 3.369595 3.169048 4.597541 5.128622 7.204601 6.679379 0.970517 1.542927 0.000000 3.806023 4.940651 3.660886 2.822364 4.457889 4.111729 5.036652 3.091762 3.892258 3.439681 6.000331 5.510466 4.182231 4.800075 6.821907 3.460086 4.613108 4.334025 2.606781 1.604914 2.743218 2.994728 5.874303 5.471357 6.076372 0.000000 3.790505 4.954421 3.286571 3.125327 4.501656 4.164260 5.231573 3.485340 4.545814 2.480087 6.407127 6.033828 4.280021 5.046094 7.211573 3.637972 5.322765 5.117360 3.114323 2.171712 1.793465 2.203417 6.332217 6.053179 6.528350 0.980665 0.000000 3.025124 4.064904 3.105826 1.913230 3.833641 3.680887 4.350038 3.669393 3.081619 3.656724 5.294323 4.775008 4.055025 4.622336 6.058980 3.494704 3.893498 3.782516 2.975913 2.086410 2.972859 2.922999 5.583466 5.211119 5.637095 0.969338 1.531923 0.000000 5.119540 5.994919 5.954973 4.197322 4.674164 4.165387 4.442343 3.370992 3.204626 7.423375 4.139394 3.562901 3.734969 3.306397 4.982914 3.292904 2.822240 1.860153 2.728824 3.248373 6.521097 6.371523 2.875517 1.958411 3.255883 4.360653 5.156079 4.200006 0.000000 4.878365 5.920457 5.509717 3.950315 4.505717 3.865045 4.487527 2.400804 3.414493 6.647645 4.545400 4.040164 3.276541 3.062902 5.455791 2.630859 3.300870 2.405636 1.755046 2.338002 5.739120 5.683384 3.166959 2.398266 3.661908 3.613724 4.367516 3.616471 0.985951 0.000000 6.009314 6.854609 6.830010 4.991112 5.629051 5.120924 5.378866 3.699747 3.875754 8.094241 4.956137 4.324437 4.619702 4.171524 5.743547 4.108509 3.429892 2.463893 3.242279 3.766329 7.212767 7.144815 3.599791 2.636716 4.022758 4.874885 5.731342 4.803567 0.962303 1.564514 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1595,-1.5823,.0524;-1.1234,-2.8614,.5371;-2.3764,-1.2207,-.5275;-.8497,-.6466,1.1006;-.1008,-1.4569,-1.0212;.0613,-.5088,-1.4418;.7847,-1.8259,-.7497;.0099,3.7553,-.4777;.8706,-.6522,1.9793;-4.781,1.0282,-.4152;2.3361,-2.0605,-.1715;2.2556,-1.6247,.7243;.4999,.754,-2.0173;1.4857,.7106,-1.9793;2.6598,-2.957,-.0375;.263,1.5369,-1.4828;1.8394,-.6244,1.972;2.0672,.2965,1.7417;.1496,2.852,-.1762;-.6637,2.5904,.3573;-3.8373,1.1473,-.5558;-3.468,.2592,-.6897;3.138,.4288,-1.4241;3.1755,.9579,-.6098;3.1542,-.4953,-1.1279;-1.8901,1.9755,1.19;-2.6834,1.8401,.6295;-1.6209,1.0742,1.4241;2.4629,1.9259,.9363;1.652,2.3679,.5912;2.9396,2.5826,1.4534; 0.5347127 0.4116720 0.3120779 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= 3.84D-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= 741 735 735 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00088034361 -1013.04380212912 -0.042921785508 -1013.04402256185 -0.000220432735 -1013.04430358067 -0.000281018822 -1013.04432328993 -0.000019709255 -1013.04432453363 -0.000001243699 -1013.04432462581 -0.000000092178 -1013.04432463893 -0.000000013120 -1013.04432463904 -0.000000000113 -1013.04432463915 -0.000000000110 -1013.04432464 10 1.009729913515e+03 -4.586201805964e+03 1.471281902185e+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. PT3162.700S Fri Sep 30 00:43:22 2022 -24.65948 -24.65467 -24.64127 -19.17532 -19.16202 -19.15881 -19.15602 -19.14238 -19.13807 -19.13795 -19.13167 -19.13145 -6.86556 -1.20885 -1.16846 -1.16229 -1.07612 -1.05472 -1.04757 -1.04164 -1.03244 -1.02917 -1.02281 -1.01554 -1.01265 -0.60262 -0.59380 -0.57763 -0.57255 -0.56714 -0.55894 -0.55521 -0.54838 -0.54329 -0.54184 -0.52764 -0.51254 -0.50108 -0.46743 -0.45174 -0.44071 -0.43614 -0.43162 -0.42483 -0.41678 -0.41558 -0.40997 -0.40133 -0.39390 -0.39285 -0.38358 -0.37911 -0.37566 -0.35907 -0.35695 -0.35487 -0.34198 -0.33668 -0.33544 -0.33082 -0.32426 -0.02232 0.00157 0.00766 0.02686 0.03535 0.04980 0.05568 0.06794 0.08361 0.08628 0.09248 0.09578 0.10641 0.11054 0.12134 0.12451 0.13025 0.13563 0.14536 0.14766 0.15630 0.16298 0.16468 0.17018 0.17753 0.18123 0.18699 0.18860 0.19540 0.19708 0.20313 0.20816 0.20919 0.21895 0.22581 0.22793 0.22951 0.23420 0.23897 0.24063 0.24567 0.24838 0.25857 0.26174 0.26283 0.26996 0.27222 0.27497 0.28030 0.28508 0.29093 0.29411 0.30060 0.30387 0.30703 0.31595 0.32553 0.33042 0.34661 0.35708 0.36626 0.37246 0.37964 0.38824 0.40277 0.40472 0.41655 0.42080 0.43623 0.44169 0.44592 0.45905 0.46024 0.46930 0.47940 0.48357 0.49229 0.50236 0.50584 0.50917 0.51663 0.51891 0.53095 0.53289 0.54328 0.54955 0.56061 0.56463 0.56577 0.57501 0.58174 0.58909 0.59922 0.61943 0.62197 0.62555 0.63297 0.64615 0.65484 0.65657 0.66008 0.67226 0.67835 0.68939 0.70063 0.70477 0.71282 0.72717 0.73598 0.75199 0.75805 0.76202 0.77918 0.78592 0.80046 0.80597 0.81273 0.82276 0.83232 0.84191 0.85131 0.85456 0.85620 0.86246 0.87087 0.88026 0.88300 0.88995 0.90815 0.91375 0.92095 0.92872 0.93352 0.93756 0.94504 0.94799 0.96424 0.97391 0.97546 0.98242 0.98628 0.99809 1.00215 1.00757 1.01501 1.01925 1.02847 1.03053 1.03943 1.04592 1.04842 1.05631 1.05885 1.06990 1.07403 1.07987 1.09694 1.10221 1.10903 1.11344 1.11866 1.12636 1.12708 1.14243 1.15086 1.15744 1.16270 1.17403 1.18281 1.18969 1.20039 1.20699 1.21430 1.21884 1.23089 1.23517 1.24467 1.25212 1.25649 1.26707 1.27402 1.28772 1.29178 1.29766 1.30491 1.31893 1.32416 1.32966 1.34511 1.34823 1.35084 1.36465 1.36905 1.37377 1.38530 1.39515 1.39995 1.40354 1.41400 1.42289 1.42543 1.43954 1.44041 1.45032 1.45277 1.45485 1.47080 1.48864 1.49365 1.50381 1.51560 1.52044 1.53042 1.53616 1.54036 1.55606 1.56578 1.57206 1.57817 1.58903 1.60043 1.61993 1.63505 1.64007 1.65419 1.66101 1.66406 1.69507 1.70805 1.71248 1.73007 1.73089 1.77233 1.79206 1.80472 1.80648 1.81624 1.82894 1.85162 1.86501 1.90011 1.91480 1.93997 1.94535 1.95506 1.97775 1.99284 2.02166 2.03243 2.05197 2.07015 2.08697 2.10839 2.12859 2.14629 2.16828 2.17237 2.19203 2.20901 2.21331 2.23112 2.25238 2.27137 2.28344 2.30389 2.32589 2.38958 2.42476 2.51975 2.59880 2.64494 2.64883 2.67910 2.69334 2.70983 2.71410 2.73236 2.74725 2.75813 2.77124 2.78498 2.79800 2.80403 2.83195 2.85918 2.87113 2.88612 2.91619 2.93183 2.96623 2.97382 3.00906 3.08500 3.09734 3.12996 3.14481 3.14816 3.15948 3.17785 3.20160 3.22013 3.23396 3.24300 3.26655 3.27696 3.29338 3.30753 3.31546 3.33197 3.33815 3.34685 3.35779 3.36749 3.36863 3.37890 3.38139 3.39908 3.41284 3.42544 3.42965 3.43721 3.44095 3.45058 3.45369 3.46157 3.47135 3.48014 3.48895 3.50785 3.51299 3.52173 3.53974 3.54444 3.55387 3.56273 3.57655 3.58942 3.61267 3.62006 3.67590 3.72967 3.78676 3.81386 3.82533 3.84689 3.86135 3.89616 3.93907 3.95203 3.98832 3.99321 3.99965 4.04370 4.05857 4.10069 4.10618 4.11585 4.13361 4.15561 4.16575 4.17713 4.18724 4.20854 4.22951 4.23409 4.23842 4.27609 4.27821 4.30417 4.31122 4.32247 4.33060 4.35417 4.36024 4.37281 4.38714 4.41256 4.61615 4.62174 4.62736 4.63220 4.65135 4.66951 4.67920 4.68159 4.68847 4.69830 4.70132 4.72219 4.73399 4.74212 4.75689 4.76695 4.77570 4.79453 4.81117 4.82292 4.83042 4.84253 4.85916 4.86290 4.87437 4.89416 4.90358 4.93316 4.94176 4.96951 4.97222 4.98457 5.03001 5.06264 5.06902 5.07221 5.08259 5.09077 5.10111 5.11711 5.12739 5.13700 5.15138 5.16018 5.17065 5.18383 5.19458 5.20159 5.22367 5.22850 5.23663 5.25735 5.26278 5.26858 5.27032 5.27825 5.29193 5.29665 5.31645 5.32172 5.33707 5.34342 5.35139 5.35610 5.37050 5.37432 5.37951 5.39247 5.39698 5.42249 5.42957 5.43452 5.44516 5.45949 5.46387 5.47049 5.47260 5.50194 5.50593 5.52718 5.54285 5.54875 5.55628 5.56144 5.56844 5.58201 5.59131 5.59438 5.59796 5.61614 5.63736 5.65448 5.66906 5.68567 5.70101 5.71046 5.73839 5.75252 5.75316 5.76359 5.76497 5.78889 5.79358 5.81583 5.83532 5.85572 5.87902 5.89823 5.94256 6.09780 6.40063 6.48957 6.49860 6.52715 6.54639 6.60532 6.64328 6.65154 6.65633 6.65922 6.67161 6.71060 6.74851 6.76323 6.76908 6.78778 6.86889 6.87372 6.89884 6.90661 6.92395 6.95768 6.96253 6.97035 6.97894 6.99608 7.00760 7.01265 7.02314 7.02875 7.03266 7.05154 7.06319 7.07850 7.10534 7.11820 7.14137 7.14951 7.18750 7.24016 7.32857 7.37206 7.44095 7.45135 7.47857 7.65744 8.01728 8.05125 14.34422 14.34948 14.35443 14.36092 14.37492 14.38246 14.38601 14.38990 14.39557 14.40673 14.41064 14.41419 14.42239 14.42792 14.43045 14.43339 14.43813 14.44150 14.45134 14.45441 14.46215 14.46543 14.47041 14.48520 14.48657 14.49384 14.60040 14.64481 14.65077 14.65398 14.66047 14.66906 14.68002 14.68582 14.69353 14.76450 14.96477 15.00229 15.01052 15.03055 15.04967 15.06928 15.07057 15.07917 15.08060 16.01003 19.33896 19.35201 19.36403 19.36979 19.38179 19.38750 19.43257 19.43981 19.44965 19.47761 19.50233 19.58749 19.60040 19.62550 19.66339 49.98602 49.99606 50.01294 50.02760 50.03996 50.04861 50.06689 50.08427 50.10644 66.98991 67.06546 67.09114 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.110834 -0.329550 -0.443665 -0.427972 -1.034748 0.691421 0.457775 0.257313 0.283280 0.240298 -0.747345 0.467516 -0.760999 0.376429 0.272622 0.359796 -0.653116 0.375069 -0.790079 0.531289 -0.648651 0.401097 -0.575526 0.300809 0.283365 -0.718683 0.401844 0.317310 -0.698591 0.429926 0.270931 -0.00000 1.7783 3.3155 0.9854 3.8892 -69.9335 -69.2731 -91.7346 -4.2482 5.7286 3.8480 7.0469 7.7073 -14.7542 -4.2482 5.7286 3.8480 -77.5293 51.7414 11.2506 58.7620 3.3886 22.2363 -5.0743 -1.5720 -6.2801 18.1545 -1684.4978 -1205.1671 -748.5207 -50.3961 105.4117 -40.3330 -11.7199 4.9981 22.1099 -513.0683 -526.0366 -363.8959 55.0350 46.4565 39.2169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-133 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0443246 RMSD=2.746e-09 Dipole=-0.4974417,1.1025059,0.9371941 Quadrupole=-0.8951537,3.0591336,-2.1639799,5.0693615,-9.3107099,2.6071617 PG=C01 [X(B1F3H18O9)] 0 0.8185855182 -1.6631491902 -0.7206724575 0 2.0575753698 -2.0825790498 -1.1225714603 0 -0.149641906 -2.6680189299 -0.6975449013 0 0.8976695793 -1.0659441562 0.5859578497 0 0.3411707519 -0.6082084202 -1.6944698144 0 -0.5634135947 -0.1191984699 -1.4831904831 0 1.0263155399 0.0889254211 -1.8910236789 0 -3.034540148 1.2979279215 1.8334644085 0 1.9400916871 0.5293554247 0.9024878674 0 -2.3677372853 -4.1425306254 1.2411458289 0 1.9954155231 1.4515030049 -1.9088483268 0 2.2286514204 1.5117840996 -0.9388423239 0 -1.7159383733 0.7411301473 -1.2599974055 0 -1.3856055519 1.6495265012 -1.4620707908 0 2.8162241095 1.4410035827 -2.4114535314 0 -2.0058679655 0.7816911447 -0.3278280767 0 2.1855723332 1.4474084251 0.7117041194 0 1.4398287666 1.9850596802 1.0398071665 0 -2.1536492357 1.1096156801 1.4943772493 0 -1.853037233 0.2468508884 1.9183033835 0 -2.2797142111 -3.213914551 1.0076271256 0 -1.6224868373 -3.1740484149 0.2938124236 0 -0.3690934308 3.0906665088 -1.5470402663 0 -0.2219252201 3.2954952347 -0.6085096252 0 0.488911297 2.7794200152 -1.8769743273 0 -1.2231533459 -1.1313539735 2.4470254451 0 -1.7031560024 -1.9121910606 2.0983216722 0 -0.3504741197 -1.1963781566 2.0301087242 0 -0.1346802795 2.9366308343 1.3147635998 0 -0.8984406715 2.3361983149 1.4828435681 0 -0.1457814022 3.6027801445 2.0091324898