Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF58 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5489,-1.6881,.1006;-.3107,-1.124,-.861;.0677,-2.8871,.5384;1.8345,-1.798,-.4528;.6568,-.7736,1.2955;1.0563,.155,1.1589;-.1956,-.7425,1.8943;-2.8329,2.7853,1.0685;.0157,2.2339,-1.4852;-1.4543,-.7244,2.6085;-1.6265,-1.5948,2.977;1.6697,1.5314,.8869;1.0162,2.0998,.4353;-2.1469,-.5753,1.8981;2.3694,1.3823,.2346;-2.7804,2.3491,.2164;-1.8866,2.5394,-.1246;-.1999,2.8276,-.7114;-.059,3.7274,-1.0143;.525,1.1616,-2.5943;1.4587,.9765,-2.3942;.0741,.3364,-2.383;3.0007,.4435,-1.4463;3.8772,.3426,-1.8218;2.7198,-.4392,-1.1482;-3.0577,-.316,.612;-3.0335,.6483,.4192;-2.6104,-.7407,-.1252; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084054/Gau-506.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084054/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF58/o #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 8h2O-BF3/ CONF58 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 (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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 13 15 18 26 17 27 18 19 21 22 23 24 25 27 28 1.4077 1.3642 1.404 1.5085 1.7646 1.0201 1.0421 1.5313 1.4473 0.9587 0.9989 1.6246 0.9607 1.0034 0.9768 0.9681 1.823 1.5971 0.9753 1.7315 1.809 0.9599 0.9726 0.9638 1.887 0.9588 0.9731 0.9836 0.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 13 13 17 9 9 21 20 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 17 27 27 13 17 19 17 19 19 21 22 22 23 24 25 25 23 27 28 28 110.856 108.7422 109.9895 112.3712 107.6874 107.1119 123.6694 118.2802 114.5071 111.7163 109.5069 104.6403 106.4102 109.701 105.7086 105.1662 105.7923 109.5588 111.5022 96.0871 110.9692 106.3176 110.7533 118.3499 112.8686 106.6307 105.5981 103.9495 160.3127 125.4476 100.0288 106.7538 164.5923 107.6347 106.2823 105.7478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 18 12 10 16 16 5 5 18 12 10 16 16 6 7 9 13 14 17 27 6 7 9 13 14 17 27 12 10 20 18 26 18 26 12 10 20 18 26 18 26 8 16 3 2 1 1 4 8 16 3 2 1 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0166 174.2015 167.6208 171.8268 177.5953 174.2909 182.5749 175.0064 186.6636 186.9714 183.5363 181.2162 173.5895 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 8 8 8 27 27 27 8 8 17 17 13 13 17 17 19 19 9 22 20 20 21 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 21 21 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 18 18 18 18 18 18 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 21 21 23 23 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 9 17 19 9 17 19 9 13 19 9 13 19 14 28 14 28 21 22 21 22 21 22 23 23 24 25 4 4 55.2228 178.3299 -63.6045 -62.7441 72.249 176.349 -48.6579 55.2731 -169.7338 4.287 64.0654 -48.6417 -160.0031 87.2898 75.45 -36.9401 -60.3642 -172.7543 -80.7206 30.6433 164.8225 -83.8136 -70.9384 42.2533 178.9988 38.2646 151.4562 -71.7982 166.4721 61.4898 -73.7933 48.3008 -56.6815 168.0354 -42.9056 -154.1975 72.0448 -39.247 -29.0281 79.7978 -142.0249 -33.199 91.48 -159.6941 58.265 -53.0409 170.7611 51.7331 -51.631 176.4328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 943.7875029025 28 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= 360 RedAO= T EigKep= 1.95D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 22 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00213 0.00245 0.00308 0.00402 0.00489 0.00532 0.00686 0.00937 0.01022 0.01283 0.01464 0.01586 0.01857 0.02152 0.02582 0.02808 0.03168 0.03375 0.03758 0.03892 0.04043 0.04309 0.04519 0.04779 0.05012 0.05236 0.05296 0.05617 0.05918 0.06213 0.06414 0.07001 0.07539 0.07605 0.08080 0.08352 0.08670 0.09145 0.09448 0.09577 0.09740 0.10452 0.10797 0.11256 0.11757 0.11929 0.12044 0.13158 0.13578 0.14078 0.15811 0.17126 0.18345 0.19430 0.23741 0.26124 0.27259 0.36353 0.39275 0.39848 0.42841 0.46056 0.47522 0.49278 0.50145 0.50840 0.51941 0.52441 0.52824 0.53925 0.54974 0.55233 0.55471 0.55600 0.55962 0.56466 0.57294 -3.80428449e-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 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 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 2.70185 2.58331 2.66178 2.85498 3.33995 1.92242 1.94433 2.94361 2.84518 1.81689 1.88611 3.14259 1.81889 1.88941 1.84660 1.83951 3.51785 3.11304 1.84772 3.37580 3.44787 1.81906 1.83768 1.83416 3.67106 1.81814 1.84461 1.85347 1.82712 1.93513 1.89184 1.89689 1.98197 1.88703 1.86829 2.25236 2.02176 1.98243 1.95695 2.00378 1.78701 1.87006 1.99120 1.86212 1.83884 1.85862 2.05520 1.99701 1.62808 1.90573 1.86264 1.87325 2.14501 2.00246 1.90232 1.85994 1.81547 2.72008 2.24910 1.72448 1.87091 2.74497 1.91649 1.84248 1.83814 3.20585 3.05001 2.96772 2.89280 2.92640 3.03637 3.02879 3.21370 3.05442 3.26241 3.30609 3.25084 3.08720 3.04402 0.99977 -3.12467 -1.04346 -1.01149 1.29084 -3.11332 -0.81100 1.02842 -2.95244 -0.09662 1.20367 -0.79343 -2.79642 1.48967 1.32304 -0.68335 -1.00164 -3.00804 -1.48851 0.44155 2.71880 -1.63434 -1.24640 0.66310 3.13555 0.68937 2.59887 -1.21186 3.09905 1.37335 -1.09946 0.79893 -0.92676 2.88362 -0.83037 -2.76543 1.33184 -0.60323 -0.65597 1.25592 -2.52419 -0.61230 1.51073 -2.86057 1.12501 -0.85376 3.11497 1.01011 -0.82600 3.09319 -0.00006 0.00008 0.00006 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00039 0.00023 0.00003 0.00049 0.00064 -0.00002 0.00027 0.00009 -0.00088 0.00000 0.00012 0.00004 0.00005 0.00012 0.00005 0.00009 -0.00010 -0.00007 0.00002 0.00097 -0.00003 0.00006 0.00008 0.00008 -0.00007 0.00005 0.00004 -0.00002 0.00005 0.00004 0.00021 0.00001 -0.00002 -0.00011 -0.00014 0.00046 -0.00024 -0.00016 0.00043 -0.00062 -0.00009 0.00003 -0.00004 0.00017 -0.00016 0.00022 0.00009 0.00016 -0.00032 0.00036 -0.00031 0.00014 -0.00015 0.00022 0.00020 -0.00047 0.00010 -0.00041 0.00008 -0.00038 -0.00003 -0.00053 -0.00026 0.00006 -0.00015 -0.00015 0.00012 0.00051 -0.00048 0.00037 -0.00005 0.00007 -0.00032 0.00027 -0.00040 0.00004 0.00017 0.00005 -0.00003 0.00058 0.00078 0.00054 -0.00051 -0.00026 -0.00051 -0.00025 -0.00034 -0.00009 -0.00092 0.00029 0.00049 0.00029 0.00049 0.00012 0.00015 0.00014 0.00018 0.00034 0.00013 0.00098 0.00077 0.00003 0.00026 0.00076 0.00004 0.00027 0.00077 -0.00023 -0.00005 -0.00022 -0.00066 -0.00047 -0.00064 -0.00087 -0.00080 -0.00030 -0.00023 0.00008 0.00018 -0.00011 -0.00001 -0.00017 -0.00006 -0.00162 -0.00122 0.00136 0.00175 0.00020 0.00036 0.00005 -0.00001 0.00004 -0.00016 0.00005 -0.00009 -0.00002 0.00029 0.00004 -0.00001 -0.00006 0.00013 -0.00002 -0.00008 -0.00002 -0.00003 0.00008 0.00011 -0.00002 0.00034 0.00009 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00012 0.00014 -0.00003 -0.00004 0.00012 0.00012 -0.00005 -0.00023 -0.00006 -0.00010 0.00013 0.00006 -0.00008 0.00020 0.00005 -0.00014 -0.00008 0.00001 -0.00013 0.00018 0.00008 0.00004 -0.00015 0.00001 0.00032 -0.00012 -0.00004 0.00007 -0.00009 -0.00014 -0.00000 -0.00005 -0.00001 0.00002 -0.00003 0.00005 0.00038 -0.00024 0.00027 -0.00035 -0.00010 -0.00031 0.00027 -0.00005 -0.00011 0.00004 0.00002 0.00047 0.00021 0.00010 -0.00008 -0.00007 0.00018 -0.00021 0.00018 -0.00021 0.00017 -0.00022 -0.00023 0.00004 -0.00008 -0.00016 -0.00027 -0.00017 -0.00026 0.00034 0.00025 -0.00010 -0.00017 0.00003 -0.00004 -0.00036 -0.00019 -0.00037 -0.00008 0.00009 -0.00008 -0.00055 -0.00047 -0.00018 -0.00012 -0.00004 0.00025 0.00102 0.00108 0.00075 0.00081 -0.00000 -0.00000 0.00002 0.00002 -0.00021 -0.00021 -0.00046 -0.00044 0.00029 0.00050 0.00017 0.00037 -0.00034 0.00022 0.00007 0.00033 0.00069 -0.00011 0.00025 0.00038 -0.00085 -0.00001 0.00006 0.00017 0.00003 0.00004 0.00003 0.00006 -0.00002 0.00004 -0.00000 0.00131 0.00006 0.00004 0.00006 0.00006 -0.00004 0.00003 0.00003 -0.00005 0.00003 -0.00001 0.00008 0.00015 -0.00005 -0.00015 -0.00003 0.00058 -0.00029 -0.00038 0.00037 -0.00072 0.00004 0.00009 -0.00012 0.00037 -0.00010 0.00008 0.00001 0.00018 -0.00045 0.00053 -0.00022 0.00018 -0.00030 0.00023 0.00052 -0.00058 0.00006 -0.00034 -0.00001 -0.00053 -0.00003 -0.00058 -0.00027 0.00008 -0.00018 -0.00010 0.00051 0.00027 -0.00021 0.00001 -0.00014 -0.00024 -0.00005 0.00022 -0.00052 0.00008 0.00018 0.00052 0.00019 0.00068 0.00070 0.00047 -0.00033 -0.00047 -0.00033 -0.00046 -0.00017 -0.00030 -0.00115 0.00033 0.00042 0.00013 0.00022 -0.00005 -0.00011 0.00049 0.00043 0.00024 -0.00004 0.00101 0.00072 -0.00033 0.00007 0.00039 -0.00004 0.00036 0.00069 -0.00078 -0.00052 -0.00041 -0.00077 -0.00051 -0.00040 0.00015 0.00029 0.00044 0.00058 0.00007 0.00018 -0.00009 0.00001 -0.00037 -0.00027 -0.00208 -0.00166 0.00166 0.00225 0.00038 0.00072 2.70151 2.58354 2.66186 2.85531 3.34064 1.92232 1.94457 2.94399 2.84433 1.81688 1.88617 3.14276 1.81892 1.88945 1.84663 1.83956 3.51782 3.11309 1.84772 3.37710 3.44793 1.81910 1.83774 1.83422 3.67103 1.81817 1.84464 1.85342 1.82715 1.93513 1.89192 1.89704 1.98192 1.88688 1.86826 2.25294 2.02147 1.98205 1.95732 2.00306 1.78706 1.87015 1.99108 1.86249 1.83874 1.85871 2.05521 1.99718 1.62762 1.90627 1.86242 1.87343 2.14471 2.00269 1.90284 1.85935 1.81553 2.71974 2.24909 1.72395 1.87089 2.74439 1.91621 1.84256 1.83796 3.20576 3.05052 2.96799 2.89259 2.92642 3.03623 3.02855 3.21366 3.05464 3.26189 3.30617 3.25103 3.08772 3.04421 1.00044 -3.12397 -1.04299 -1.01182 1.29037 -3.11365 -0.81146 1.02825 -2.95275 -0.09777 1.20399 -0.79301 -2.79629 1.48989 1.32299 -0.68346 -1.00116 -3.00761 -1.48827 0.44150 2.71980 -1.63361 -1.24673 0.66317 3.13594 0.68933 2.59923 -1.21118 3.09826 1.37284 -1.09986 0.79816 -0.92726 2.88322 -0.83022 -2.76515 1.33228 -0.60265 -0.65590 1.25609 -2.52428 -0.61228 1.51036 -2.86083 1.12293 -0.85542 3.11663 1.01236 -0.82562 3.09391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.001513 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.814869e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 13 15 18 26 17 27 18 19 21 22 23 24 25 27 28 1.4298 1.367 1.4086 1.5108 1.7674 1.0173 1.0289 1.5577 1.5056 0.9615 0.9981 1.663 0.9625 0.9998 0.9772 0.9734 1.8616 1.6474 0.9778 1.7864 1.8245 0.9626 0.9725 0.9706 1.9426 0.9621 0.9761 0.9808 0.9669 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 13 13 17 9 9 21 20 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 17 27 27 13 17 19 17 19 19 21 22 22 23 24 25 25 23 27 28 28 110.8751 108.3943 108.6836 113.5584 108.1189 107.045 129.0507 115.8382 113.5849 112.1249 114.8081 102.3883 107.1468 114.0876 106.6916 105.3579 106.4913 117.7542 114.4201 93.2819 109.1905 106.7217 107.3293 122.8998 114.7325 108.9949 106.5665 104.0185 155.8491 128.8641 98.8053 107.1954 157.2751 109.8067 105.5661 105.3175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 18 12 10 16 16 5 5 18 12 10 16 6 7 9 13 14 17 27 6 7 9 13 14 17 12 10 20 18 26 18 26 12 10 20 18 26 18 8 16 3 2 1 1 4 8 16 3 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.6819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7527 170.038 165.7452 167.6706 173.9712 173.537 184.1317 175.0055 186.9223 189.4249 186.2596 176.8837 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 8 8 8 27 27 27 8 8 17 17 13 13 17 17 19 19 9 22 20 20 21 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 21 21 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 18 18 18 18 18 18 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 21 21 23 23 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 9 17 19 9 17 19 9 13 19 9 13 19 14 28 14 28 21 22 21 22 21 22 23 23 24 25 4 57.2824 -179.0303 -59.786 -57.954 73.9596 -178.3804 -46.4668 58.9239 -169.1626 -5.5358 68.9651 -45.4601 -160.223 85.3518 75.8048 -39.1531 -57.39 -172.3479 -85.2851 25.2987 155.7756 -93.6406 -71.4136 37.9927 179.6539 39.498 148.9043 -69.4346 177.5623 78.6874 -62.9941 45.7755 -53.0993 165.2191 -47.5767 -158.4477 76.3086 -34.5624 -37.5846 71.9588 -144.6253 -35.082 86.5583 -163.8983 64.4582 -48.9168 178.4748 57.875 -47.3261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0292902101 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 0 195.8014096 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0.000000 1.408555 2.302004 2.322071 0.000000 1.510792 2.389690 2.331489 2.348206 0.000000 2.158028 2.678685 3.250484 2.642322 1.017303 0.000000 2.141262 2.772081 2.529962 3.263576 1.028894 1.697632 0.000000 5.815568 5.010992 6.523564 6.818848 5.228605 4.877992 4.791829 0.000000 4.332519 3.432705 5.571305 4.560189 4.273228 3.596744 4.668713 3.895522 0.000000 3.370090 3.673004 3.357168 4.652410 2.529781 3.060898 1.505606 4.399208 5.445329 0.000000 3.738302 4.195011 3.364533 5.019121 3.074496 3.778828 2.099852 5.228612 6.330983 0.962518 0.000000 3.457778 3.621687 4.702619 3.540495 2.572201 1.557689 3.153134 4.830341 2.941485 4.309069 5.133923 0.000000 3.861564 3.659670 5.124671 4.088014 3.112344 2.150289 3.533690 4.097853 2.162021 4.479815 5.382939 0.977177 0.000000 3.377741 3.294074 3.397402 4.745794 2.869602 3.343571 1.977983 3.833102 5.061850 0.999831 1.579097 4.507251 4.495903 0.000000 3.524449 3.709428 4.838141 3.229423 2.970019 2.060333 3.754851 5.577861 2.982763 5.051006 5.824087 0.973424 1.551219 5.216073 0.000000 5.174604 4.226507 5.913631 6.152884 4.798161 4.487391 4.465173 0.961458 3.235098 4.248884 5.084466 4.518678 3.777933 3.572305 5.166146 0.000000 4.919460 3.992979 5.849725 5.720660 4.517331 4.033303 4.376453 1.553759 2.349958 4.475344 5.380520 3.801027 2.969466 3.924766 4.382408 0.977773 0.000000 4.760924 3.978366 5.973360 5.121466 4.393238 3.628032 4.646745 3.259269 0.998087 5.272073 6.208522 2.810374 1.861565 4.940448 3.104372 2.797892 1.824536 0.000000 5.676611 4.880501 6.912908 5.932143 5.305381 4.487017 5.577019 3.681642 1.573422 6.178070 7.124242 3.464355 2.517680 5.848614 3.656852 3.342879 2.392731 0.962607 0.000000 3.777700 2.825774 4.979371 3.692939 4.264863 3.815235 4.870762 5.202374 1.662988 5.859529 6.615430 3.524739 3.133497 5.462301 3.203480 4.388247 3.684617 2.647884 3.143390 0.000000 3.705780 3.092131 4.976341 3.287293 4.159552 3.650618 4.924363 5.862337 2.182644 6.096242 6.830401 3.242942 3.066127 5.844587 2.680695 5.112057 4.350209 3.067315 3.518445 0.972457 0.000000 2.996536 1.911235 4.106499 3.109130 3.682646 3.442121 4.239627 5.069814 2.151286 5.195212 5.881905 3.564679 3.298014 4.761412 3.364093 4.206957 3.663136 3.034980 3.723482 0.970598 1.531342 0.000000 3.627245 3.775895 4.885545 2.694294 3.827871 3.285980 4.798200 6.922776 3.581418 6.218376 6.870001 2.836686 3.219026 6.274530 1.928631 6.313000 5.537768 4.159446 4.626382 2.857814 1.942643 3.068590 0.000000 4.416911 4.658929 5.595441 3.304717 4.640463 4.123724 5.637761 7.838532 4.397878 7.090305 7.708128 3.605044 4.030870 7.193172 2.646667 7.242354 6.440882 4.969043 5.328574 3.620170 2.654260 3.907633 0.962116 0.000000 2.871351 3.248322 4.038420 1.767428 3.281087 2.979806 4.288927 7.011497 3.967090 5.745585 6.300876 3.022410 3.532587 5.830406 2.279871 6.368784 5.700021 4.570316 5.181271 3.091515 2.303742 2.992884 0.976124 1.560054 0.000000 3.669842 2.926940 3.824379 4.986793 3.680619 4.003504 3.117140 3.315249 4.476660 2.629112 3.127955 4.931249 4.660668 1.647351 5.514486 2.760611 3.258626 4.500603 5.361691 4.786143 5.398580 4.069781 6.317718 7.268394 5.949373 0.000000 4.119757 3.230602 4.534643 5.331421 3.977083 4.055498 3.487275 2.390662 3.905534 3.085805 3.759281 4.688505 4.242218 2.184203 5.310145 1.786396 2.364634 3.805592 4.599062 4.496498 5.181636 3.940065 6.245207 7.206485 6.025675 0.980814 0.000000 2.989946 2.071640 3.216394 4.240102 3.339007 3.699803 3.018228 3.862365 4.095500 2.973559 3.458458 4.666964 4.450793 2.122132 5.102991 3.138662 3.409406 4.324786 5.215863 4.101340 4.692670 3.293559 5.650566 6.583768 5.233503 0.966870 1.548504 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4448,-1.6965,-.3193;.0373,-.6622,-1.2184;-.1479,-2.885,-.6432;1.8522,-1.7521,-.3143;.0116,-1.321,1.0785;.3675,-.4352,1.4302;-.9999,-1.4226,1.2373;-3.1795,2.779,.4906;.6018,2.6317,-.4342;-2.5026,-1.4914,1.302;-2.8678,-2.3815,1.2722;1.0385,.8909,1.8964;.6378,1.6963,1.5147;-2.7749,-1.0325,.4565;1.9525,.8744,1.562;-2.6228,2.4699,-.2297;-1.7056,2.7164,.0029;.0675,3.0061,.3211;.3157,3.9325,.4036;1.5141,1.7312,-1.4935;2.315,1.4212,-1.0372;1.0134,.9182,-1.6681;3.3264,.4217,.2864;4.2797,.3715,.4061;3.0157,-.4767,.0647;-2.8384,-.1851,-.9547;-2.8193,.7772,-.7657;-2.0053,-.3729,-1.4079; 0.5675176 0.5407845 0.3615306 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.89D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 6.75099453e-01 1.65051647e+00 8.26133882e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001077021 -0.000471961 0.003094838 -0.005455692 0.007073255 -0.004797862 -0.003593327 -0.006100668 0.003433924 0.007090618 0.002351656 -0.002898209 0.000329967 0.002503689 0.002004296 -0.001430850 -0.003250899 -0.000131648 0.002824590 -0.000641529 -0.002543799 -0.000650541 0.002652301 0.002965016 0.000496288 0.000301117 -0.001520115 -0.000673664 0.000931015 0.001398948 -0.001026325 -0.001988096 0.002246477 0.000261527 -0.000008808 0.001637342 -0.001043243 0.001918089 -0.000863695 -0.000556701 -0.000699334 0.000745888 0.002531693 0.000169851 -0.002712086 -0.002241057 -0.002253136 -0.001134960 0.003064356 0.001370654 -0.000920898 -0.001100792 -0.001076188 0.002730715 0.000149038 0.003167164 -0.001005696 -0.000685648 0.002100430 -0.000734962 0.002877024 -0.000727308 0.000089969 -0.002046420 -0.004977742 0.001219437 -0.002989486 0.003889631 0.001195846 0.003249378 -0.000092768 -0.001273985 -0.000553082 -0.004824147 0.001129014 -0.001526419 0.000252584 0.001829665 -0.000504178 0.000510179 -0.001473791 0.002125925 -0.002079029 -0.003709667 0.007090618 0.002478688 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512894471549 -936.512895852451 -0.000001380902 -936.512895850437 0.000000002015 -936.512895871071 -0.000000020635 -936.512895871419 -0.000000000348 -936.512895871473 -0.000000000054 -936.512895871 6 9.336448312978e+02 -4.115019001589e+03 1.297814165607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT25112.500S Fri May 5 10:44:07 2023 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.877617 -0.414799 -0.304213 -0.381533 -0.898666 0.541473 0.560329 0.258699 0.425321 -0.710742 0.280786 -0.666976 0.382066 0.433352 0.317179 -0.651068 0.393757 -0.768480 0.293892 -0.572445 0.340289 0.282054 -0.673165 0.325131 0.289198 -0.659220 0.428601 0.271563 -0.00000 -24.66183 -24.66059 -24.64444 -19.17562 -19.17079 -19.15897 -19.14737 -19.14487 -19.14174 -19.13782 -19.12387 -6.87726 -1.21456 -1.17358 -1.16702 -1.07664 -1.06095 -1.05177 -1.03801 -1.03232 -1.02884 -1.02487 -1.00851 -0.60448 -0.60301 -0.58764 -0.57436 -0.55976 -0.55580 -0.55477 -0.55259 -0.54161 -0.53188 -0.51910 -0.50570 -0.46163 -0.45010 -0.44511 -0.43632 -0.43055 -0.42383 -0.41649 -0.41234 -0.40680 -0.40081 -0.38937 -0.38339 -0.37892 -0.37436 -0.36461 -0.35680 -0.34775 -0.34353 -0.33711 -0.33505 -0.31931 -0.02242 -0.00012 0.01216 0.03318 0.03789 0.05123 0.06074 0.07796 0.08386 0.08574 0.09878 0.10535 0.11303 0.12597 0.13190 0.13356 0.13943 0.14456 0.15223 0.15769 0.15991 0.17063 0.17753 0.18247 0.18485 0.19499 0.19715 0.19840 0.20379 0.21396 0.21825 0.22050 0.22519 0.22624 0.23979 0.24145 0.25108 0.25576 0.26024 0.26782 0.27161 0.27375 0.27952 0.28789 0.29099 0.29391 0.29564 0.30170 0.30431 0.32143 0.32716 0.33024 0.34595 0.35161 0.35570 0.37529 0.37983 0.38440 0.39681 0.41550 0.43268 0.45118 0.45211 0.46401 0.47512 0.49100 0.49184 0.50378 0.50579 0.51296 0.51968 0.53008 0.54237 0.54657 0.55010 0.55916 0.56455 0.57404 0.59463 0.60695 0.61718 0.63043 0.65045 0.65808 0.66177 0.67133 0.68716 0.76224 0.92000 0.92784 0.93649 0.95118 0.95564 0.96930 0.97769 0.97949 0.98903 1.00317 1.00448 1.01711 1.01993 1.02553 1.03508 1.04419 1.04505 1.05587 1.06125 1.08166 1.09082 1.09919 1.11927 1.12986 1.15725 1.17648 1.21137 1.23662 1.24272 1.25824 1.26150 1.28098 1.29425 1.30332 1.30649 1.31486 1.32217 1.33111 1.33598 1.35559 1.36844 1.37336 1.38042 1.38862 1.39836 1.40166 1.41579 1.43048 1.43688 1.44935 1.45300 1.47216 1.48596 1.48830 1.50144 1.52413 1.53701 1.54207 1.55508 1.55617 1.56530 1.59562 1.59794 1.61576 1.63359 1.64929 1.66370 1.69562 1.70874 1.71106 1.75029 1.76071 1.77552 1.79749 1.81892 1.82455 1.88095 1.97183 1.99527 1.99795 2.00409 2.00887 2.01548 2.06613 2.07847 2.11552 2.13864 2.19282 2.23447 2.25186 2.26199 2.27401 2.28837 2.30851 2.31465 2.34305 2.37198 2.39292 2.41259 2.41613 2.47529 2.48129 2.52838 2.59563 2.62217 2.63267 2.66367 2.66746 2.68100 2.72766 2.73477 2.75248 2.79444 2.82379 2.84287 2.85425 3.03974 3.06663 3.08938 3.10183 3.10462 3.10946 3.11883 3.13141 3.13832 3.14095 3.15115 3.16534 3.17853 3.19831 3.23014 3.25540 3.28395 3.29371 3.30466 3.31356 3.32104 3.33384 3.34289 3.44757 3.61402 3.64580 3.67656 3.69659 3.70886 3.71717 3.74013 3.77883 3.79495 3.80641 3.81004 3.81403 3.82984 3.83886 3.86810 3.87509 3.88228 3.89065 3.89793 3.90289 3.91298 3.92225 3.93358 3.95041 3.97795 4.07466 4.23952 4.25975 4.38738 4.63743 4.66139 4.95912 4.96647 4.97730 4.99346 5.00724 5.02112 5.04945 5.08704 5.31636 5.36170 5.37171 5.39726 5.40279 5.43919 5.44309 5.52303 5.62158 5.63368 5.64205 5.64600 5.66067 5.66977 5.68842 5.78436 6.31312 6.33013 6.37084 6.39083 6.43419 6.46183 6.52828 6.62683 6.66821 14.53993 49.85934 49.87203 49.87778 49.88581 49.91360 49.92415 49.93161 49.95360 66.83136 66.83698 66.84906 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.861390 -0.433490 -0.283437 -0.379963 -0.842716 0.532860 0.543828 0.265380 0.406205 -0.688878 0.280295 -0.665118 0.369435 0.404025 0.325857 -0.664764 0.387539 -0.740522 0.293428 -0.561557 0.322101 0.278618 -0.675136 0.327381 0.292630 -0.640119 0.417801 0.266926 -0.00000 9.32218989e-01 1.48559088e+00 1.04336265e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3695 3.7760 2.6520 5.1870 -59.8349 -68.2848 -83.6048 4.2304 -3.6387 2.3083 10.7399 2.2900 -13.0300 4.2304 -3.6387 2.3083 83.6014 64.1882 -14.0376 -22.3634 -1.3422 32.1613 -0.4034 -9.9689 35.0357 -1.4479 -1253.2177 -1260.0643 -582.4664 7.7337 -43.2045 63.9185 40.9450 2.1327 15.0332 -444.9764 -397.7575 -350.0741 30.3897 -47.5296 -15.4614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5128959 9.096E-9 3.188E-5 1.4549673,1.3167612,-2.7717284,0.5414074,-9.2803644,-2.8675835 C01 [X(B1F3H16O8)] 1.0893269 1.7251891 -0.041321 -0.000108111 0.000131355 -0.000045599 0.000041908 -0.000041940 0.000023939 -0.000023701 -0.000070105 0.000026827 0.000031683 -0.000013277 -0.000036331 0.000057915 0.000054196 0.000086009 -0.000014843 -0.000033187 -0.000015663 -0.000035297 -0.000045825 -0.000016831 0.000002745 -0.000008640 -0.000000704 0.000018502 0.000002349 0.000004731 -0.000017031 0.000001247 -0.000037211 0.000020634 -0.000001105 0.000008077 0.000005818 -0.000013461 0.000019756 0.000004657 -0.000005052 -0.000003898 0.000001294 0.000016406 0.000029883 0.000021807 0.000028565 -0.000025323 0.000000812 0.000040914 -0.000000006 -0.000010522 -0.000003523 0.000002089 -0.000053953 -0.000001322 -0.000001616 0.000018845 0.000004071 -0.000002846 -0.000004091 0.000042503 0.000001725 0.000028012 -0.000058729 -0.000019661 -0.000010785 -0.000015167 0.000011675 -0.000005961 0.000041949 0.000015964 0.000004657 -0.000000102 -0.000010106 0.000020147 -0.000020756 -0.000006701 -0.000004130 -0.000016767 0.000001636 0.000006887 -0.000024972 0.000001575 0.000002101 0.000010377 -0.000011391 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4857,-1.6756,.0736;-.4065,-1.007,-.8215;-.0262,-2.8827,.4603;1.7473,-1.7714,-.5456;.6619,-.8227,1.3081;1.0153,.1181,1.1503;-.155,-.83,1.9335;-2.9753,2.9159,.9454;.0036,2.3336,-1.4963;-1.4544,-.8234,2.6941;-1.6748,-1.6557,3.1242;1.641,1.5012,.8012;1.0113,2.1355,.4062;-2.127,-.6794,1.9684;2.3101,1.3397,.1128;-2.7542,2.3573,.1947;-1.8691,2.6397,-.1102;-.1909,2.9648,-.7481;-.0563,3.8533,-1.0931;.4709,1.0914,-2.4983;1.4238,.9342,-2.3844;.0565,.2851,-2.1514;3.0343,.4266,-1.4239;3.9413,.3906,-1.7427;2.7796,-.4822,-1.1749;-2.9124,-.3754,.5527;-2.9398,.5912,.3887;-2.3446,-.7362,-.1418; Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF58 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4857,-1.6756,.0736;-.4065,-1.007,-.8215;-.0262,-2.8827,.4603;1.7473,-1.7714,-.5456;.6619,-.8227,1.3081;1.0153,.1181,1.1503;-.155,-.83,1.9335;-2.9753,2.9159,.9454;.0036,2.3336,-1.4963;-1.4544,-.8234,2.6941;-1.6748,-1.6557,3.1242;1.641,1.5012,.8012;1.0113,2.1355,.4062;-2.127,-.6794,1.9684;2.3101,1.3397,.1128;-2.7542,2.3573,.1947;-1.8691,2.6397,-.1102;-.1909,2.9648,-.7481;-.0563,3.8533,-1.0931;.4709,1.0914,-2.4983;1.4238,.9342,-2.3844;.0565,.2851,-2.1514;3.0343,.4266,-1.4239;3.9413,.3906,-1.7427;2.7796,-.4822,-1.1749;-2.9124,-.3754,.5527;-2.9398,.5912,.3887;-2.3446,-.7362,-.1418; Optimization 8h2O-BF3/ CONF58 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/8H2O/8h2O-BF3/gas/CONF58/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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 13 15 18 26 17 27 18 19 21 22 23 24 25 27 28 1.4298 1.367 1.4086 1.5108 1.7674 1.0173 1.0289 1.5577 1.5056 0.9615 0.9981 1.663 0.9625 0.9998 0.9772 0.9734 1.8616 1.6474 0.9778 1.7864 1.8245 0.9626 0.9725 0.9706 1.9426 0.9621 0.9761 0.9808 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 13 13 17 9 9 21 20 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 17 27 27 13 17 19 17 19 19 21 22 22 23 24 25 25 23 27 28 28 110.8751 108.3943 108.6836 113.5584 108.1189 107.045 129.0507 115.8382 113.5849 112.1249 114.8081 102.3883 107.1468 114.0876 106.6916 105.3579 106.4913 117.7542 114.4201 93.2819 109.1905 106.7217 107.3293 122.8998 114.7325 108.9949 106.5665 104.0185 155.8491 128.8641 98.8053 107.1954 157.2751 109.8067 105.5661 105.3175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 18 12 10 16 16 5 5 18 12 10 16 16 6 7 9 13 14 17 27 6 7 9 13 14 17 27 12 10 20 18 26 18 26 12 10 20 18 26 18 26 8 16 3 2 1 1 4 8 16 3 2 1 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 183.6819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7527 170.038 165.7452 167.6706 173.9712 173.537 184.1317 175.0055 186.9223 189.4249 186.2596 176.8837 174.4097 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 8 8 8 27 27 27 8 8 17 17 13 13 17 17 19 19 9 22 20 20 21 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 21 21 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 18 18 18 18 18 18 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 21 21 23 23 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 9 17 19 9 17 19 9 13 19 9 13 19 14 28 14 28 21 22 21 22 21 22 23 23 24 25 4 4 57.2824 -179.0303 -59.786 -57.954 73.9596 -178.3804 -46.4668 58.9239 -169.1626 -5.5358 68.9651 -45.4601 -160.223 85.3518 75.8048 -39.1531 -57.39 -172.3479 -85.2851 25.2987 155.7756 -93.6406 -71.4136 37.9927 179.6539 39.498 148.9043 -69.4346 177.5623 78.6874 -62.9941 45.7755 -53.0993 165.2191 -47.5767 -158.4477 76.3086 -34.5624 -37.5846 71.9588 -144.6253 -35.082 86.5583 -163.8983 64.4582 -48.9168 178.4748 57.875 -47.3261 177.2266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00060 0.00106 0.00132 0.00203 0.00231 0.00282 0.00331 0.00389 0.00456 0.00539 0.00643 0.00673 0.00776 0.00840 0.00914 0.00957 0.01109 0.01125 0.01163 0.01332 0.01444 0.01516 0.01559 0.01595 0.01650 0.01788 0.01845 0.01990 0.02122 0.02170 0.02319 0.02404 0.02632 0.02857 0.02952 0.03137 0.03592 0.03687 0.04007 0.04189 0.04599 0.04820 0.05645 0.06607 0.07015 0.07162 0.07833 0.07931 0.08084 0.08713 0.09298 0.09962 0.12443 0.12931 0.16539 0.20461 0.22077 0.27071 0.29290 0.33917 0.36059 0.36642 0.40939 0.41420 0.43055 0.46709 0.47329 0.48026 0.48257 0.49055 0.49924 0.50289 0.51916 0.53787 0.53836 0.54108 0.54191 Angle between quadratic step and forces= 77.10 degrees. 1 2 3 0.00210665 0.00000807 0.00000000 0.00000752 0.00000125 0.00000125 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 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 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 2.70185 2.58331 2.66178 2.85498 3.33995 1.92242 1.94433 2.94361 2.84518 1.81689 1.88611 3.14259 1.81889 1.88941 1.84660 1.83951 3.51785 3.11304 1.84772 3.37580 3.44787 1.81906 1.83768 1.83416 3.67106 1.81814 1.84461 1.85347 1.82712 1.93513 1.89184 1.89689 1.98197 1.88703 1.86829 2.25236 2.02176 1.98243 1.95695 2.00378 1.78701 1.87006 1.99120 1.86212 1.83884 1.85862 2.05520 1.99701 1.62808 1.90573 1.86264 1.87325 2.14501 2.00246 1.90232 1.85994 1.81547 2.72008 2.24910 1.72448 1.87091 2.74497 1.91649 1.84248 1.83814 3.20585 3.05001 2.96772 2.89280 2.92640 3.03637 3.02879 3.21370 3.05442 3.26241 3.30609 3.25084 3.08720 3.04402 0.99977 -3.12467 -1.04346 -1.01149 1.29084 -3.11332 -0.81100 1.02842 -2.95244 -0.09662 1.20367 -0.79343 -2.79642 1.48967 1.32304 -0.68335 -1.00164 -3.00804 -1.48851 0.44155 2.71880 -1.63434 -1.24640 0.66310 3.13555 0.68937 2.59887 -1.21186 3.09905 1.37335 -1.09946 0.79893 -0.92676 2.88362 -0.83037 -2.76543 1.33184 -0.60323 -0.65597 1.25592 -2.52419 -0.61230 1.51073 -2.86057 1.12501 -0.85376 3.11497 1.01011 -0.82600 3.09319 -0.00006 0.00008 0.00006 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00027 0.00018 0.00022 0.00244 -0.00021 0.00018 0.00088 -0.00061 0.00000 -0.00005 0.00047 0.00000 -0.00006 -0.00002 0.00003 0.00107 0.00028 -0.00004 0.00196 0.00041 0.00002 0.00004 0.00004 0.00025 0.00002 -0.00005 -0.00006 0.00002 0.00001 -0.00004 0.00032 -0.00006 -0.00022 0.00000 0.00250 -0.00045 -0.00087 0.00020 -0.00054 0.00103 0.00025 -0.00079 0.00102 -0.00005 -0.00020 -0.00160 -0.00112 -0.00120 0.00246 -0.00017 0.00019 -0.00163 0.00061 0.00180 -0.00078 0.00012 0.00040 -0.00089 -0.00145 0.00006 -0.00291 -0.00071 -0.00027 -0.00014 -0.00014 0.00053 0.00024 0.00009 -0.00038 0.00042 -0.00042 -0.00033 0.00038 -0.00083 0.00003 0.00023 0.00151 -0.00084 0.00404 0.00399 0.00369 -0.00094 -0.00201 -0.00101 -0.00208 -0.00082 -0.00189 -0.00840 0.00199 0.00115 0.00099 0.00015 -0.00111 -0.00135 0.00050 0.00026 -0.00032 -0.00091 -0.00025 -0.00084 -0.00071 0.00152 0.00071 0.00022 0.00246 0.00164 -0.00743 -0.00712 -0.00509 -0.00349 -0.00318 -0.00116 0.00563 0.00645 0.00261 0.00342 0.00122 0.00182 0.00119 0.00179 -0.00096 -0.00036 -0.00731 -0.00724 0.00605 0.00804 0.00459 0.00647 -0.00040 0.00027 0.00018 0.00022 0.00244 -0.00021 0.00018 0.00088 -0.00061 0.00000 -0.00005 0.00047 0.00000 -0.00006 -0.00002 0.00003 0.00107 0.00028 -0.00004 0.00196 0.00041 0.00002 0.00004 0.00004 0.00025 0.00002 -0.00005 -0.00006 0.00002 0.00001 -0.00004 0.00032 -0.00006 -0.00021 0.00000 0.00249 -0.00045 -0.00087 0.00020 -0.00054 0.00103 0.00025 -0.00079 0.00102 -0.00005 -0.00020 -0.00160 -0.00112 -0.00120 0.00246 -0.00017 0.00019 -0.00163 0.00061 0.00180 -0.00078 0.00012 0.00040 -0.00089 -0.00145 0.00006 -0.00291 -0.00071 -0.00027 -0.00014 -0.00014 0.00053 0.00024 0.00009 -0.00038 0.00042 -0.00042 -0.00032 0.00038 -0.00083 0.00003 0.00023 0.00151 -0.00084 0.00404 0.00399 0.00369 -0.00094 -0.00201 -0.00101 -0.00208 -0.00082 -0.00189 -0.00839 0.00199 0.00115 0.00099 0.00015 -0.00111 -0.00135 0.00050 0.00026 -0.00032 -0.00091 -0.00025 -0.00084 -0.00071 0.00152 0.00071 0.00023 0.00246 0.00164 -0.00743 -0.00712 -0.00509 -0.00350 -0.00318 -0.00116 0.00563 0.00645 0.00261 0.00342 0.00122 0.00182 0.00119 0.00179 -0.00096 -0.00036 -0.00732 -0.00724 0.00605 0.00803 0.00459 0.00646 2.70145 2.58358 2.66196 2.85521 3.34239 1.92221 1.94450 2.94449 2.84457 1.81690 1.88606 3.14306 1.81889 1.88935 1.84658 1.83953 3.51892 3.11332 1.84769 3.37776 3.44829 1.81908 1.83772 1.83420 3.67131 1.81816 1.84456 1.85341 1.82714 1.93515 1.89179 1.89721 1.98191 1.88682 1.86829 2.25485 2.02131 1.98156 1.95715 2.00324 1.78804 1.87032 1.99041 1.86314 1.83879 1.85842 2.05360 1.99589 1.62687 1.90819 1.86247 1.87344 2.14337 2.00307 1.90412 1.85915 1.81558 2.72048 2.24822 1.72302 1.87097 2.74206 1.91578 1.84221 1.83800 3.20572 3.05054 2.96796 2.89289 2.92603 3.03679 3.02837 3.21338 3.05480 3.26158 3.30612 3.25107 3.08872 3.04318 1.00381 -3.12068 -1.03977 -1.01243 1.28883 -3.11434 -0.81308 1.02759 -2.95434 -0.10501 1.20566 -0.79228 -2.79543 1.48982 1.32193 -0.68470 -1.00115 -3.00778 -1.48882 0.44063 2.71855 -1.63518 -1.24711 0.66462 3.13626 0.68960 2.60133 -1.21022 3.09161 1.36624 -1.10455 0.79544 -0.92994 2.88246 -0.82474 -2.75899 1.33444 -0.59981 -0.65476 1.25773 -2.52300 -0.61051 1.50977 -2.86093 1.11769 -0.86100 3.12102 1.01814 -0.82141 3.09965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.010622 0.002106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.792397e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 947.0767441379 28 28 28 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) -0.0296353248 0.000000 1.429758 0.000000 1.367031 2.303454 0.000000 1.408555 2.302004 2.322071 0.000000 1.510792 2.389690 2.331489 2.348206 0.000000 2.158028 2.678685 3.250484 2.642322 1.017303 0.000000 2.141262 2.772081 2.529962 3.263576 1.028894 1.697632 0.000000 5.815568 5.010992 6.523564 6.818848 5.228605 4.877992 4.791829 0.000000 4.332519 3.432705 5.571305 4.560189 4.273228 3.596744 4.668713 3.895522 0.000000 3.370090 3.673004 3.357168 4.652410 2.529781 3.060898 1.505606 4.399208 5.445329 0.000000 3.738302 4.195011 3.364533 5.019121 3.074496 3.778828 2.099852 5.228612 6.330983 0.962518 0.000000 3.457778 3.621687 4.702619 3.540495 2.572201 1.557689 3.153134 4.830341 2.941485 4.309069 5.133923 0.000000 3.861564 3.659670 5.124671 4.088014 3.112344 2.150289 3.533690 4.097853 2.162021 4.479815 5.382939 0.977177 0.000000 3.377741 3.294074 3.397402 4.745794 2.869602 3.343571 1.977983 3.833102 5.061850 0.999831 1.579097 4.507251 4.495903 0.000000 3.524449 3.709428 4.838141 3.229423 2.970019 2.060333 3.754851 5.577861 2.982763 5.051006 5.824087 0.973424 1.551219 5.216073 0.000000 5.174604 4.226507 5.913631 6.152884 4.798161 4.487391 4.465173 0.961458 3.235098 4.248884 5.084466 4.518678 3.777933 3.572305 5.166146 0.000000 4.919460 3.992979 5.849725 5.720660 4.517331 4.033303 4.376453 1.553759 2.349958 4.475344 5.380520 3.801027 2.969466 3.924766 4.382408 0.977773 0.000000 4.760924 3.978366 5.973360 5.121466 4.393238 3.628032 4.646745 3.259269 0.998087 5.272073 6.208522 2.810374 1.861565 4.940448 3.104372 2.797892 1.824536 0.000000 5.676611 4.880501 6.912908 5.932143 5.305381 4.487017 5.577019 3.681642 1.573422 6.178070 7.124242 3.464355 2.517680 5.848614 3.656852 3.342879 2.392731 0.962607 0.000000 3.777700 2.825774 4.979371 3.692939 4.264863 3.815235 4.870762 5.202374 1.662988 5.859529 6.615430 3.524739 3.133497 5.462301 3.203480 4.388247 3.684617 2.647884 3.143390 0.000000 3.705780 3.092131 4.976341 3.287293 4.159552 3.650618 4.924363 5.862337 2.182644 6.096242 6.830401 3.242942 3.066127 5.844587 2.680695 5.112057 4.350209 3.067315 3.518445 0.972457 0.000000 2.996536 1.911235 4.106499 3.109130 3.682646 3.442121 4.239627 5.069814 2.151286 5.195212 5.881905 3.564679 3.298014 4.761412 3.364093 4.206957 3.663136 3.034980 3.723482 0.970598 1.531342 0.000000 3.627245 3.775895 4.885545 2.694294 3.827871 3.285980 4.798200 6.922776 3.581418 6.218376 6.870001 2.836686 3.219026 6.274530 1.928631 6.313000 5.537768 4.159446 4.626382 2.857814 1.942643 3.068590 0.000000 4.416911 4.658929 5.595441 3.304717 4.640463 4.123724 5.637761 7.838532 4.397878 7.090305 7.708128 3.605044 4.030870 7.193172 2.646667 7.242354 6.440882 4.969043 5.328574 3.620170 2.654260 3.907633 0.962116 0.000000 2.871351 3.248322 4.038420 1.767428 3.281087 2.979806 4.288927 7.011497 3.967090 5.745585 6.300876 3.022410 3.532587 5.830406 2.279871 6.368784 5.700021 4.570316 5.181271 3.091515 2.303742 2.992884 0.976124 1.560054 0.000000 3.669842 2.926940 3.824379 4.986793 3.680619 4.003504 3.117140 3.315249 4.476660 2.629112 3.127955 4.931249 4.660668 1.647351 5.514486 2.760611 3.258626 4.500603 5.361691 4.786143 5.398580 4.069781 6.317718 7.268394 5.949373 0.000000 4.119757 3.230602 4.534643 5.331421 3.977083 4.055498 3.487275 2.390662 3.905534 3.085805 3.759281 4.688505 4.242218 2.184203 5.310145 1.786396 2.364634 3.805592 4.599062 4.496498 5.181636 3.940065 6.245207 7.206485 6.025675 0.980814 0.000000 2.989946 2.071640 3.216394 4.240102 3.339007 3.699803 3.018228 3.862365 4.095500 2.973559 3.458458 4.666964 4.450793 2.122132 5.102991 3.138662 3.409406 4.324786 5.215863 4.101340 4.692670 3.293559 5.650566 6.583768 5.233503 0.966870 1.548504 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4448,-1.6965,-.3193;.0373,-.6622,-1.2184;-.1479,-2.885,-.6432;1.8522,-1.7521,-.3143;.0116,-1.321,1.0785;.3675,-.4352,1.4302;-.9999,-1.4226,1.2373;-3.1795,2.779,.4906;.6018,2.6317,-.4342;-2.5026,-1.4914,1.302;-2.8678,-2.3815,1.2722;1.0385,.8909,1.8964;.6378,1.6963,1.5147;-2.7749,-1.0325,.4565;1.9525,.8744,1.562;-2.6228,2.4699,-.2297;-1.7056,2.7164,.0029;.0675,3.0061,.3211;.3157,3.9325,.4036;1.5141,1.7312,-1.4935;2.315,1.4212,-1.0372;1.0134,.9182,-1.6681;3.3264,.4217,.2864;4.2797,.3715,.4061;3.0157,-.4767,.0647;-2.8384,-.1851,-.9547;-2.8193,.7772,-.7657;-2.0053,-.3729,-1.4079; 0.5675176 0.5407845 0.3615306 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= 360 RedAO= T EigKep= 1.89D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512895871473 -936.512895871 1 9.336448191344e+02 -4.115018963014e+03 1.297814139195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 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= 860000000 NMat= 84 IRICut= 210 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.86% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.04D+01 1.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.45D+00 2.34D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.69D-02 1.68D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.19D-04 1.28D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.11D-07 4.03D-05. 62 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D-10 1.04D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-13 3.30D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 490 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.631 1.578 87.196 -0.505 0.192 74.817 103.815 2.077 101.940 -0.526 1.256 91.360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13560.100S Fri May 5 11:12:24 2023 -24.66183 -24.66059 -24.64443 -19.17562 -19.17079 -19.15897 -19.14736 -19.14487 -19.14174 -19.13782 -19.12387 -6.87726 -1.21456 -1.17358 -1.16702 -1.07664 -1.06095 -1.05177 -1.03801 -1.03232 -1.02884 -1.02487 -1.00851 -0.60448 -0.60301 -0.58764 -0.57436 -0.55976 -0.55580 -0.55477 -0.55259 -0.54161 -0.53188 -0.51910 -0.50570 -0.46163 -0.45010 -0.44511 -0.43632 -0.43055 -0.42383 -0.41649 -0.41234 -0.40680 -0.40081 -0.38937 -0.38339 -0.37892 -0.37436 -0.36461 -0.35680 -0.34775 -0.34353 -0.33711 -0.33505 -0.31931 -0.02242 -0.00012 0.01216 0.03318 0.03789 0.05123 0.06074 0.07796 0.08386 0.08574 0.09878 0.10535 0.11303 0.12597 0.13190 0.13356 0.13943 0.14456 0.15223 0.15769 0.15991 0.17063 0.17753 0.18247 0.18485 0.19499 0.19715 0.19840 0.20379 0.21396 0.21825 0.22050 0.22519 0.22624 0.23979 0.24145 0.25108 0.25576 0.26024 0.26782 0.27161 0.27375 0.27952 0.28789 0.29099 0.29391 0.29564 0.30170 0.30431 0.32143 0.32716 0.33024 0.34595 0.35161 0.35570 0.37529 0.37983 0.38440 0.39681 0.41550 0.43268 0.45118 0.45211 0.46401 0.47512 0.49100 0.49184 0.50378 0.50579 0.51296 0.51968 0.53008 0.54237 0.54657 0.55010 0.55916 0.56455 0.57404 0.59463 0.60695 0.61718 0.63043 0.65045 0.65808 0.66177 0.67133 0.68716 0.76224 0.92000 0.92784 0.93649 0.95118 0.95564 0.96930 0.97769 0.97949 0.98903 1.00317 1.00448 1.01711 1.01993 1.02553 1.03508 1.04419 1.04505 1.05587 1.06125 1.08166 1.09082 1.09919 1.11927 1.12986 1.15725 1.17648 1.21137 1.23662 1.24272 1.25824 1.26150 1.28098 1.29425 1.30332 1.30649 1.31486 1.32217 1.33111 1.33598 1.35559 1.36844 1.37336 1.38042 1.38862 1.39836 1.40166 1.41579 1.43048 1.43688 1.44935 1.45300 1.47216 1.48596 1.48830 1.50144 1.52413 1.53701 1.54207 1.55508 1.55617 1.56530 1.59562 1.59794 1.61576 1.63359 1.64929 1.66370 1.69562 1.70874 1.71106 1.75029 1.76071 1.77552 1.79749 1.81892 1.82455 1.88095 1.97183 1.99527 1.99795 2.00409 2.00887 2.01548 2.06613 2.07847 2.11552 2.13864 2.19282 2.23447 2.25186 2.26199 2.27401 2.28837 2.30851 2.31465 2.34305 2.37198 2.39292 2.41259 2.41613 2.47529 2.48129 2.52838 2.59563 2.62217 2.63267 2.66367 2.66746 2.68100 2.72766 2.73477 2.75248 2.79444 2.82379 2.84287 2.85425 3.03974 3.06663 3.08938 3.10183 3.10462 3.10946 3.11883 3.13141 3.13832 3.14095 3.15115 3.16534 3.17853 3.19831 3.23014 3.25540 3.28395 3.29371 3.30466 3.31356 3.32104 3.33384 3.34289 3.44757 3.61403 3.64580 3.67656 3.69659 3.70886 3.71717 3.74013 3.77883 3.79495 3.80641 3.81004 3.81403 3.82984 3.83886 3.86810 3.87509 3.88228 3.89065 3.89793 3.90289 3.91298 3.92225 3.93358 3.95041 3.97795 4.07466 4.23952 4.25975 4.38738 4.63743 4.66139 4.95912 4.96647 4.97730 4.99346 5.00724 5.02112 5.04945 5.08704 5.31636 5.36170 5.37171 5.39726 5.40279 5.43919 5.44309 5.52303 5.62158 5.63368 5.64205 5.64600 5.66067 5.66977 5.68842 5.78436 6.31312 6.33013 6.37084 6.39083 6.43419 6.46183 6.52828 6.62683 6.66821 14.53993 49.85934 49.87203 49.87778 49.88581 49.91360 49.92415 49.93161 49.95360 66.83136 66.83698 66.84906 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.861390 -0.433490 -0.283437 -0.379963 -0.842716 0.532860 0.543828 0.265380 0.406205 -0.688878 0.280295 -0.665117 0.369435 0.404025 0.325857 -0.664764 0.387539 -0.740523 0.293428 -0.561557 0.322101 0.278618 -0.675136 0.327381 0.292630 -0.640119 0.417801 0.266926 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.861390 -0.433490 -0.283437 -0.379963 0.233972 -0.004558 0.030175 -0.011845 -0.040889 0.039162 -0.055125 0.044608 -0.00000 9.32219415e-01 1.48559026e+00 1.04336241e+00 9.06307096e+01 1.57814810e+00 8.71957096e+01 -5.04841409e-01 1.92034016e-01 7.48173647e+01 -4.5276 -3.6452 -1.1800 0.0005 0.0007 0.0013 32.5777 38.6306 42.3627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5739 38.6292 42.3585 53.5832 67.2413 71.6161 81.5109 101.3683 103.7510 121.8119 147.7862 167.6108 190.3552 194.2130 196.8657 211.2921 218.2363 245.2931 262.8394 270.5008 293.1887 306.6001 317.2492 350.7782 362.0339 376.2012 385.0976 401.8733 408.2389 462.6687 486.6919 497.2716 501.7675 508.5590 510.2399 527.9654 537.4807 602.8047 629.1940 667.1957 691.8890 733.3581 736.2690 751.7693 804.2056 821.2966 922.4876 990.3942 1001.9780 1030.1302 1084.8324 1105.9069 1226.2281 1344.7413 1623.6645 1655.4631 1662.9204 1671.5584 1693.8702 1706.1732 1715.9978 1743.9754 2616.8367 2850.2895 3163.9236 3176.0011 3504.3795 3563.3183 3594.8202 3610.0300 3658.4691 3690.3600 3745.8001 3799.6281 3868.7918 3869.5800 3883.1713 3886.2015 4.5709 6.1566 6.6997 7.3894 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4857,-1.6756,.0736;-.4065,-1.007,-.8215;-.0262,-2.8827,.4603;1.7473,-1.7714,-.5456;.6619,-.8227,1.3081;1.0153,.1181,1.1503;-.155,-.83,1.9335;-2.9753,2.9159,.9454;.0036,2.3336,-1.4963;-1.4544,-.8234,2.6941;-1.6748,-1.6557,3.1242;1.641,1.5012,.8012;1.0113,2.1355,.4062;-2.127,-.6794,1.9684;2.3101,1.3397,.1128;-2.7542,2.3573,.1947;-1.8691,2.6397,-.1102;-.1909,2.9648,-.7481;-.0563,3.8533,-1.0931;.4709,1.0914,-2.4983;1.4238,.9342,-2.3844;.0565,.2851,-2.1514;3.0343,.4266,-1.4239;3.9413,.3906,-1.7427;2.7796,-.4822,-1.1749;-2.9124,-.3754,.5527;-2.9398,.5912,.3887;-2.3446,-.7362,-.1418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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 8h2O-BF3/ CONF58 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 947.0767441379 28 28 28 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) -0.0296353248 0.000000 1.429758 0.000000 1.367031 2.303454 0.000000 1.408555 2.302004 2.322071 0.000000 1.510792 2.389690 2.331489 2.348206 0.000000 2.158028 2.678685 3.250484 2.642322 1.017303 0.000000 2.141262 2.772081 2.529962 3.263576 1.028894 1.697632 0.000000 5.815568 5.010992 6.523564 6.818848 5.228605 4.877992 4.791829 0.000000 4.332519 3.432705 5.571305 4.560189 4.273228 3.596744 4.668713 3.895522 0.000000 3.370090 3.673004 3.357168 4.652410 2.529781 3.060898 1.505606 4.399208 5.445329 0.000000 3.738302 4.195011 3.364533 5.019121 3.074496 3.778828 2.099852 5.228612 6.330983 0.962518 0.000000 3.457778 3.621687 4.702619 3.540495 2.572201 1.557689 3.153134 4.830341 2.941485 4.309069 5.133923 0.000000 3.861564 3.659670 5.124671 4.088014 3.112344 2.150289 3.533690 4.097853 2.162021 4.479815 5.382939 0.977177 0.000000 3.377741 3.294074 3.397402 4.745794 2.869602 3.343571 1.977983 3.833102 5.061850 0.999831 1.579097 4.507251 4.495903 0.000000 3.524449 3.709428 4.838141 3.229423 2.970019 2.060333 3.754851 5.577861 2.982763 5.051006 5.824087 0.973424 1.551219 5.216073 0.000000 5.174604 4.226507 5.913631 6.152884 4.798161 4.487391 4.465173 0.961458 3.235098 4.248884 5.084466 4.518678 3.777933 3.572305 5.166146 0.000000 4.919460 3.992979 5.849725 5.720660 4.517331 4.033303 4.376453 1.553759 2.349958 4.475344 5.380520 3.801027 2.969466 3.924766 4.382408 0.977773 0.000000 4.760924 3.978366 5.973360 5.121466 4.393238 3.628032 4.646745 3.259269 0.998087 5.272073 6.208522 2.810374 1.861565 4.940448 3.104372 2.797892 1.824536 0.000000 5.676611 4.880501 6.912908 5.932143 5.305381 4.487017 5.577019 3.681642 1.573422 6.178070 7.124242 3.464355 2.517680 5.848614 3.656852 3.342879 2.392731 0.962607 0.000000 3.777700 2.825774 4.979371 3.692939 4.264863 3.815235 4.870762 5.202374 1.662988 5.859529 6.615430 3.524739 3.133497 5.462301 3.203480 4.388247 3.684617 2.647884 3.143390 0.000000 3.705780 3.092131 4.976341 3.287293 4.159552 3.650618 4.924363 5.862337 2.182644 6.096242 6.830401 3.242942 3.066127 5.844587 2.680695 5.112057 4.350209 3.067315 3.518445 0.972457 0.000000 2.996536 1.911235 4.106499 3.109130 3.682646 3.442121 4.239627 5.069814 2.151286 5.195212 5.881905 3.564679 3.298014 4.761412 3.364093 4.206957 3.663136 3.034980 3.723482 0.970598 1.531342 0.000000 3.627245 3.775895 4.885545 2.694294 3.827871 3.285980 4.798200 6.922776 3.581418 6.218376 6.870001 2.836686 3.219026 6.274530 1.928631 6.313000 5.537768 4.159446 4.626382 2.857814 1.942643 3.068590 0.000000 4.416911 4.658929 5.595441 3.304717 4.640463 4.123724 5.637761 7.838532 4.397878 7.090305 7.708128 3.605044 4.030870 7.193172 2.646667 7.242354 6.440882 4.969043 5.328574 3.620170 2.654260 3.907633 0.962116 0.000000 2.871351 3.248322 4.038420 1.767428 3.281087 2.979806 4.288927 7.011497 3.967090 5.745585 6.300876 3.022410 3.532587 5.830406 2.279871 6.368784 5.700021 4.570316 5.181271 3.091515 2.303742 2.992884 0.976124 1.560054 0.000000 3.669842 2.926940 3.824379 4.986793 3.680619 4.003504 3.117140 3.315249 4.476660 2.629112 3.127955 4.931249 4.660668 1.647351 5.514486 2.760611 3.258626 4.500603 5.361691 4.786143 5.398580 4.069781 6.317718 7.268394 5.949373 0.000000 4.119757 3.230602 4.534643 5.331421 3.977083 4.055498 3.487275 2.390662 3.905534 3.085805 3.759281 4.688505 4.242218 2.184203 5.310145 1.786396 2.364634 3.805592 4.599062 4.496498 5.181636 3.940065 6.245207 7.206485 6.025675 0.980814 0.000000 2.989946 2.071640 3.216394 4.240102 3.339007 3.699803 3.018228 3.862365 4.095500 2.973559 3.458458 4.666964 4.450793 2.122132 5.102991 3.138662 3.409406 4.324786 5.215863 4.101340 4.692670 3.293559 5.650566 6.583768 5.233503 0.966870 1.548504 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4448,-1.6965,-.3193;.0373,-.6622,-1.2184;-.1479,-2.885,-.6432;1.8522,-1.7521,-.3143;.0116,-1.321,1.0785;.3675,-.4352,1.4302;-.9999,-1.4226,1.2373;-3.1795,2.779,.4906;.6018,2.6317,-.4342;-2.5026,-1.4914,1.302;-2.8678,-2.3815,1.2722;1.0385,.8909,1.8964;.6378,1.6963,1.5147;-2.7749,-1.0325,.4565;1.9525,.8744,1.562;-2.6228,2.4699,-.2297;-1.7056,2.7164,.0029;.0675,3.0061,.3211;.3157,3.9325,.4036;1.5141,1.7312,-1.4935;2.315,1.4212,-1.0372;1.0134,.9182,-1.6681;3.3264,.4217,.2864;4.2797,.3715,.4061;3.0157,-.4767,.0647;-2.8384,-.1851,-.9547;-2.8193,.7772,-.7657;-2.0053,-.3729,-1.4079; 0.5675176 0.5407845 0.3615306 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= 360 RedAO= T EigKep= 1.89D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512895871480 -936.512895871 1 9.336448362329e+02 -4.115018968416e+03 1.297814127499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT133.600S Fri May 5 11:12:41 2023 -24.66183 -24.66059 -24.64444 -19.17562 -19.17079 -19.15897 -19.14737 -19.14487 -19.14174 -19.13782 -19.12387 -6.87726 -1.21456 -1.17358 -1.16702 -1.07664 -1.06095 -1.05177 -1.03801 -1.03232 -1.02884 -1.02487 -1.00851 -0.60448 -0.60301 -0.58764 -0.57436 -0.55976 -0.55580 -0.55477 -0.55259 -0.54161 -0.53188 -0.51910 -0.50570 -0.46163 -0.45010 -0.44511 -0.43632 -0.43055 -0.42383 -0.41649 -0.41234 -0.40680 -0.40081 -0.38937 -0.38339 -0.37892 -0.37436 -0.36461 -0.35680 -0.34775 -0.34353 -0.33711 -0.33505 -0.31931 -0.02242 -0.00012 0.01216 0.03318 0.03789 0.05123 0.06074 0.07796 0.08386 0.08574 0.09878 0.10535 0.11303 0.12597 0.13190 0.13356 0.13943 0.14456 0.15223 0.15769 0.15991 0.17063 0.17753 0.18247 0.18485 0.19499 0.19715 0.19840 0.20379 0.21396 0.21825 0.22050 0.22519 0.22624 0.23979 0.24145 0.25108 0.25576 0.26024 0.26782 0.27161 0.27375 0.27952 0.28789 0.29099 0.29391 0.29564 0.30170 0.30431 0.32143 0.32716 0.33024 0.34595 0.35161 0.35570 0.37529 0.37983 0.38440 0.39681 0.41550 0.43268 0.45118 0.45211 0.46401 0.47512 0.49100 0.49184 0.50378 0.50579 0.51296 0.51968 0.53008 0.54237 0.54657 0.55010 0.55916 0.56455 0.57404 0.59463 0.60695 0.61718 0.63043 0.65045 0.65808 0.66177 0.67133 0.68716 0.76224 0.92000 0.92784 0.93649 0.95118 0.95564 0.96930 0.97769 0.97949 0.98903 1.00317 1.00448 1.01711 1.01993 1.02553 1.03508 1.04419 1.04505 1.05587 1.06125 1.08166 1.09082 1.09919 1.11927 1.12986 1.15725 1.17648 1.21137 1.23662 1.24272 1.25824 1.26150 1.28098 1.29425 1.30332 1.30649 1.31486 1.32217 1.33111 1.33598 1.35559 1.36844 1.37336 1.38042 1.38862 1.39836 1.40166 1.41579 1.43048 1.43688 1.44935 1.45300 1.47216 1.48596 1.48830 1.50144 1.52413 1.53701 1.54207 1.55508 1.55617 1.56530 1.59562 1.59794 1.61576 1.63359 1.64929 1.66370 1.69562 1.70874 1.71106 1.75029 1.76071 1.77552 1.79749 1.81892 1.82455 1.88095 1.97183 1.99527 1.99795 2.00409 2.00887 2.01548 2.06613 2.07847 2.11552 2.13864 2.19282 2.23447 2.25186 2.26199 2.27401 2.28837 2.30851 2.31465 2.34305 2.37198 2.39292 2.41259 2.41613 2.47529 2.48129 2.52838 2.59563 2.62217 2.63267 2.66367 2.66746 2.68100 2.72766 2.73477 2.75248 2.79444 2.82379 2.84287 2.85425 3.03974 3.06663 3.08938 3.10183 3.10462 3.10946 3.11883 3.13141 3.13832 3.14095 3.15115 3.16534 3.17853 3.19831 3.23014 3.25540 3.28395 3.29371 3.30466 3.31356 3.32104 3.33384 3.34289 3.44757 3.61402 3.64580 3.67656 3.69659 3.70886 3.71717 3.74013 3.77883 3.79495 3.80641 3.81004 3.81403 3.82984 3.83886 3.86810 3.87509 3.88228 3.89065 3.89793 3.90289 3.91298 3.92225 3.93358 3.95041 3.97795 4.07466 4.23952 4.25975 4.38738 4.63743 4.66139 4.95912 4.96647 4.97730 4.99346 5.00724 5.02112 5.04945 5.08704 5.31636 5.36170 5.37171 5.39726 5.40279 5.43919 5.44309 5.52303 5.62158 5.63368 5.64205 5.64600 5.66067 5.66977 5.68842 5.78436 6.31312 6.33013 6.37084 6.39083 6.43419 6.46183 6.52828 6.62683 6.66821 14.53993 49.85934 49.87203 49.87778 49.88581 49.91360 49.92415 49.93161 49.95360 66.83136 66.83698 66.84906 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.861390 -0.433490 -0.283437 -0.379963 -0.842716 0.532860 0.543828 0.265380 0.406205 -0.688878 0.280295 -0.665118 0.369435 0.404025 0.325857 -0.664765 0.387539 -0.740522 0.293428 -0.561557 0.322101 0.278618 -0.675136 0.327381 0.292630 -0.640119 0.417801 0.266926 -0.00000 2.3695 3.7760 2.6520 5.1870 -59.8349 -68.2848 -83.6048 4.2304 -3.6387 2.3083 10.7399 2.2901 -13.0300 4.2304 -3.6387 2.3083 83.6014 64.1882 -14.0376 -22.3634 -1.3422 32.1613 -0.4034 -9.9689 35.0357 -1.4479 -1253.2177 -1260.0644 -582.4664 7.7337 -43.2045 63.9185 40.9450 2.1327 15.0332 -444.9764 -397.7575 -350.0741 30.3897 -47.5296 -15.4614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5128959 RMSD=3.841e-09 Dipole=1.089327,1.7251889,-0.0413206 Quadrupole=1.4549655,1.3167637,-2.7717291,0.5414098,-9.280365,-2.8675856 PG=C01[X(B1F3H16O8)] 0 0.4857279854 -1.6756220605 0.0735567951 0 -0.4065160207 -1.0070451424 -0.8214925718 0 -0.0261869092 -2.882744759 0.4603028309 0 1.7472752055 -1.7714303589 -0.5455932707 0 0.6619325387 -0.8227420886 1.3080770111 0 1.0153306374 0.1180611959 1.1502677248 0 -0.1550426321 -0.8299727338 1.9334740388 0 -2.9752610283 2.9159207589 0.9454062906 0 0.0036447003 2.33358683 -1.4963346858 0 -1.4543886711 -0.8233513498 2.6940695814 0 -1.6747788443 -1.6557064577 3.124247893 0 1.6410068419 1.5011923872 0.8011632209 0 1.0112984044 2.13551694 0.4062261806 0 -2.126979043 -0.6794284366 1.9684175787 0 2.310073344 1.339666018 0.1128214746 0 -2.7541817577 2.3573458281 0.1947263615 0 -1.8691221133 2.6396990865 -0.1102103634 0 -0.1909151213 2.9647957874 -0.7480708801 0 -0.0563363294 3.8532908585 -1.0931473014 0 0.4709304911 1.0913501473 -2.4983424969 0 1.423818973 0.9341845799 -2.3844300422 0 0.0565405444 0.2851423681 -2.151398752 0 3.0342847798 0.4266188226 -1.423889143 0 3.9413158365 0.3905580217 -1.7427339837 0 2.7795850429 -0.4821955222 -1.1748867405 0 -2.9124452326 -0.3753836151 0.5526616542 0 -2.9398199689 0.5912452097 0.3887269064 0 -2.3446379012 -0.7362362895 -0.1417580278 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4857,-1.6756,.0736;-.4065,-1.007,-.8215;-.0262,-2.8827,.4603;1.7473,-1.7714,-.5456;.6619,-.8227,1.3081;1.0153,.1181,1.1503;-.155,-.83,1.9335;-2.9753,2.9159,.9454;.0036,2.3336,-1.4963;-1.4544,-.8234,2.6941;-1.6748,-1.6557,3.1242;1.641,1.5012,.8012;1.0113,2.1355,.4062;-2.127,-.6794,1.9684;2.3101,1.3397,.1128;-2.7542,2.3573,.1947;-1.8691,2.6397,-.1102;-.1909,2.9648,-.7481;-.0563,3.8533,-1.0931;.4709,1.0914,-2.4983;1.4238,.9342,-2.3844;.0565,.2851,-2.1514;3.0343,.4266,-1.4239;3.9413,.3906,-1.7427;2.7796,-.4822,-1.1749;-2.9124,-.3754,.5527;-2.9398,.5912,.3887;-2.3446,-.7362,-.1418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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 8h2O-BF3/ CONF58 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 947.0767441379 28 28 28 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) -0.0296353248 0.000000 1.429758 0.000000 1.367031 2.303454 0.000000 1.408555 2.302004 2.322071 0.000000 1.510792 2.389690 2.331489 2.348206 0.000000 2.158028 2.678685 3.250484 2.642322 1.017303 0.000000 2.141262 2.772081 2.529962 3.263576 1.028894 1.697632 0.000000 5.815568 5.010992 6.523564 6.818848 5.228605 4.877992 4.791829 0.000000 4.332519 3.432705 5.571305 4.560189 4.273228 3.596744 4.668713 3.895522 0.000000 3.370090 3.673004 3.357168 4.652410 2.529781 3.060898 1.505606 4.399208 5.445329 0.000000 3.738302 4.195011 3.364533 5.019121 3.074496 3.778828 2.099852 5.228612 6.330983 0.962518 0.000000 3.457778 3.621687 4.702619 3.540495 2.572201 1.557689 3.153134 4.830341 2.941485 4.309069 5.133923 0.000000 3.861564 3.659670 5.124671 4.088014 3.112344 2.150289 3.533690 4.097853 2.162021 4.479815 5.382939 0.977177 0.000000 3.377741 3.294074 3.397402 4.745794 2.869602 3.343571 1.977983 3.833102 5.061850 0.999831 1.579097 4.507251 4.495903 0.000000 3.524449 3.709428 4.838141 3.229423 2.970019 2.060333 3.754851 5.577861 2.982763 5.051006 5.824087 0.973424 1.551219 5.216073 0.000000 5.174604 4.226507 5.913631 6.152884 4.798161 4.487391 4.465173 0.961458 3.235098 4.248884 5.084466 4.518678 3.777933 3.572305 5.166146 0.000000 4.919460 3.992979 5.849725 5.720660 4.517331 4.033303 4.376453 1.553759 2.349958 4.475344 5.380520 3.801027 2.969466 3.924766 4.382408 0.977773 0.000000 4.760924 3.978366 5.973360 5.121466 4.393238 3.628032 4.646745 3.259269 0.998087 5.272073 6.208522 2.810374 1.861565 4.940448 3.104372 2.797892 1.824536 0.000000 5.676611 4.880501 6.912908 5.932143 5.305381 4.487017 5.577019 3.681642 1.573422 6.178070 7.124242 3.464355 2.517680 5.848614 3.656852 3.342879 2.392731 0.962607 0.000000 3.777700 2.825774 4.979371 3.692939 4.264863 3.815235 4.870762 5.202374 1.662988 5.859529 6.615430 3.524739 3.133497 5.462301 3.203480 4.388247 3.684617 2.647884 3.143390 0.000000 3.705780 3.092131 4.976341 3.287293 4.159552 3.650618 4.924363 5.862337 2.182644 6.096242 6.830401 3.242942 3.066127 5.844587 2.680695 5.112057 4.350209 3.067315 3.518445 0.972457 0.000000 2.996536 1.911235 4.106499 3.109130 3.682646 3.442121 4.239627 5.069814 2.151286 5.195212 5.881905 3.564679 3.298014 4.761412 3.364093 4.206957 3.663136 3.034980 3.723482 0.970598 1.531342 0.000000 3.627245 3.775895 4.885545 2.694294 3.827871 3.285980 4.798200 6.922776 3.581418 6.218376 6.870001 2.836686 3.219026 6.274530 1.928631 6.313000 5.537768 4.159446 4.626382 2.857814 1.942643 3.068590 0.000000 4.416911 4.658929 5.595441 3.304717 4.640463 4.123724 5.637761 7.838532 4.397878 7.090305 7.708128 3.605044 4.030870 7.193172 2.646667 7.242354 6.440882 4.969043 5.328574 3.620170 2.654260 3.907633 0.962116 0.000000 2.871351 3.248322 4.038420 1.767428 3.281087 2.979806 4.288927 7.011497 3.967090 5.745585 6.300876 3.022410 3.532587 5.830406 2.279871 6.368784 5.700021 4.570316 5.181271 3.091515 2.303742 2.992884 0.976124 1.560054 0.000000 3.669842 2.926940 3.824379 4.986793 3.680619 4.003504 3.117140 3.315249 4.476660 2.629112 3.127955 4.931249 4.660668 1.647351 5.514486 2.760611 3.258626 4.500603 5.361691 4.786143 5.398580 4.069781 6.317718 7.268394 5.949373 0.000000 4.119757 3.230602 4.534643 5.331421 3.977083 4.055498 3.487275 2.390662 3.905534 3.085805 3.759281 4.688505 4.242218 2.184203 5.310145 1.786396 2.364634 3.805592 4.599062 4.496498 5.181636 3.940065 6.245207 7.206485 6.025675 0.980814 0.000000 2.989946 2.071640 3.216394 4.240102 3.339007 3.699803 3.018228 3.862365 4.095500 2.973559 3.458458 4.666964 4.450793 2.122132 5.102991 3.138662 3.409406 4.324786 5.215863 4.101340 4.692670 3.293559 5.650566 6.583768 5.233503 0.966870 1.548504 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4448,-1.6965,-.3193;.0373,-.6622,-1.2184;-.1479,-2.885,-.6432;1.8522,-1.7521,-.3143;.0116,-1.321,1.0785;.3675,-.4352,1.4302;-.9999,-1.4226,1.2373;-3.1795,2.779,.4906;.6018,2.6317,-.4342;-2.5026,-1.4914,1.302;-2.8678,-2.3815,1.2722;1.0385,.8909,1.8964;.6378,1.6963,1.5147;-2.7749,-1.0325,.4565;1.9525,.8744,1.562;-2.6228,2.4699,-.2297;-1.7056,2.7164,.0029;.0675,3.0061,.3211;.3157,3.9325,.4036;1.5141,1.7312,-1.4935;2.315,1.4212,-1.0372;1.0134,.9182,-1.6681;3.3264,.4217,.2864;4.2797,.3715,.4061;3.0157,-.4767,.0647;-2.8384,-.1851,-.9547;-2.8193,.7772,-.7657;-2.0053,-.3729,-1.4079; 0.5675176 0.5407845 0.3615306 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= 360 RedAO= T EigKep= 1.89D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512895871479 -936.512895871 1 9.336448362329e+02 -4.115018968416e+03 1.297814127499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.3847 167.89 0.0142 0.000 56 57 0.65166 56 58 -0.22592 -936.241512545 2 Singlet-A 7.6973 161.07 0.0481 0.000 54 57 0.68871 3 Singlet-A 7.7218 160.56 0.0350 0.000 55 57 0.61305 55 58 -0.25283 56 57 -0.11785 56 59 -0.11101 4 Singlet-A 7.9347 156.26 0.0362 0.000 52 57 0.41234 53 57 0.55454 5 Singlet-A 8.0268 154.46 0.0146 0.000 56 57 0.23616 56 58 0.61910 56 59 -0.18910 6 Singlet-A 8.0859 153.33 0.0221 0.000 51 57 0.31160 51 59 -0.10894 52 57 0.46407 52 58 -0.11187 53 57 -0.30734 53 58 0.12322 53 59 -0.14233 7 Singlet-A 8.1646 151.86 0.0562 0.000 50 57 -0.24869 50 58 -0.11910 51 57 0.51195 51 59 -0.10308 52 57 -0.22431 52 59 -0.10316 53 57 0.17911 53 58 -0.14996 8 Singlet-A 8.2475 150.33 0.0794 0.000 50 57 0.57372 50 58 0.23655 51 57 0.23665 54 58 0.12707 9 Singlet-A 8.2930 149.50 0.0212 0.000 55 57 0.23984 55 58 0.22670 56 58 0.13543 56 59 0.57539 56 61 -0.12857 10 Singlet-A 8.4507 146.71 0.0098 0.000 55 57 0.21070 55 58 0.53893 55 61 -0.18700 56 58 -0.13031 56 59 -0.30673 11 Singlet-A 8.4593 146.57 0.0099 0.000 50 57 -0.10158 54 58 0.66472 54 59 0.14562 12 Singlet-A 8.5487 145.03 0.0210 0.000 49 57 -0.11722 52 57 -0.18624 52 58 -0.13605 52 59 0.17155 53 57 0.21621 53 58 0.43755 53 59 -0.30310 55 59 -0.15369 13 Singlet-A 8.6986 142.53 0.0020 0.000 52 58 0.52949 53 58 0.37157 53 59 0.19521 55 59 0.11891 14 Singlet-A 8.7674 141.41 0.0161 0.000 48 57 0.10975 49 57 0.14274 52 58 -0.15718 53 59 -0.14622 55 59 0.57244 56 60 -0.20197 15 Singlet-A 8.8329 140.37 0.0074 0.000 49 57 0.52782 54 59 0.24734 55 59 -0.19582 56 60 -0.21751 16 Singlet-A 8.8438 140.19 0.0050 0.000 49 57 0.18446 54 59 0.13853 55 58 -0.10048 55 59 0.17331 55 61 -0.11799 56 58 -0.10972 56 60 0.56955 56 61 -0.13178 17 Singlet-A 8.8752 139.70 0.0041 0.000 48 57 -0.10577 49 57 -0.26685 53 58 0.11793 54 58 -0.12121 54 59 0.53283 55 59 0.10298 56 61 0.15617 18 Singlet-A 8.8961 139.37 0.0071 0.000 48 57 -0.10437 49 57 0.17915 51 57 0.10011 51 58 0.21076 52 59 0.10087 55 58 0.17340 55 61 0.21650 56 60 0.16604 56 61 0.46791 19 Singlet-A 8.9493 138.54 0.0070 0.000 51 57 0.14999 51 58 0.36304 51 59 0.16725 52 58 0.20210 52 59 0.20986 53 58 -0.15824 53 59 -0.21964 54 59 0.23274 56 61 -0.21043 20 Singlet-A 8.9764 138.12 0.0039 0.000 48 57 -0.18932 51 57 0.10172 51 58 0.33057 51 59 0.14023 52 58 -0.29741 53 58 0.19184 53 59 0.38095 56 61 -0.13836 PT10141S Fri May 5 11:33:49 2023 -24.66183 -24.66059 -24.64444 -19.17562 -19.17079 -19.15897 -19.14737 -19.14487 -19.14174 -19.13782 -19.12387 -6.87726 -1.21456 -1.17358 -1.16702 -1.07664 -1.06095 -1.05177 -1.03801 -1.03232 -1.02884 -1.02487 -1.00851 -0.60448 -0.60301 -0.58764 -0.57436 -0.55976 -0.55580 -0.55477 -0.55259 -0.54161 -0.53188 -0.51910 -0.50570 -0.46163 -0.45010 -0.44511 -0.43632 -0.43055 -0.42383 -0.41649 -0.41234 -0.40680 -0.40081 -0.38937 -0.38339 -0.37892 -0.37436 -0.36461 -0.35680 -0.34775 -0.34353 -0.33711 -0.33505 -0.31931 -0.02242 -0.00012 0.01216 0.03318 0.03789 0.05123 0.06074 0.07796 0.08386 0.08574 0.09878 0.10535 0.11303 0.12597 0.13190 0.13356 0.13943 0.14456 0.15223 0.15769 0.15991 0.17063 0.17753 0.18247 0.18485 0.19499 0.19715 0.19840 0.20379 0.21396 0.21825 0.22050 0.22519 0.22624 0.23979 0.24145 0.25108 0.25576 0.26024 0.26782 0.27161 0.27375 0.27952 0.28789 0.29099 0.29391 0.29564 0.30170 0.30431 0.32143 0.32716 0.33024 0.34595 0.35161 0.35570 0.37529 0.37983 0.38440 0.39681 0.41550 0.43268 0.45118 0.45211 0.46401 0.47512 0.49100 0.49184 0.50378 0.50579 0.51296 0.51968 0.53008 0.54237 0.54657 0.55010 0.55916 0.56455 0.57404 0.59463 0.60695 0.61718 0.63043 0.65045 0.65808 0.66177 0.67133 0.68716 0.76224 0.92000 0.92784 0.93649 0.95118 0.95564 0.96930 0.97769 0.97949 0.98903 1.00317 1.00448 1.01711 1.01993 1.02553 1.03508 1.04419 1.04505 1.05587 1.06125 1.08166 1.09082 1.09919 1.11927 1.12986 1.15725 1.17648 1.21137 1.23662 1.24272 1.25824 1.26150 1.28098 1.29425 1.30332 1.30649 1.31486 1.32217 1.33111 1.33598 1.35559 1.36844 1.37336 1.38042 1.38862 1.39836 1.40166 1.41579 1.43048 1.43688 1.44935 1.45300 1.47216 1.48596 1.48830 1.50144 1.52413 1.53701 1.54207 1.55508 1.55617 1.56530 1.59562 1.59794 1.61576 1.63359 1.64929 1.66370 1.69562 1.70874 1.71106 1.75029 1.76071 1.77552 1.79749 1.81892 1.82455 1.88095 1.97183 1.99527 1.99795 2.00409 2.00887 2.01548 2.06613 2.07847 2.11552 2.13864 2.19282 2.23447 2.25186 2.26199 2.27401 2.28837 2.30851 2.31465 2.34305 2.37198 2.39292 2.41259 2.41613 2.47529 2.48129 2.52838 2.59563 2.62217 2.63267 2.66367 2.66746 2.68100 2.72766 2.73477 2.75248 2.79444 2.82379 2.84287 2.85425 3.03974 3.06663 3.08938 3.10183 3.10462 3.10946 3.11883 3.13141 3.13832 3.14095 3.15115 3.16534 3.17853 3.19831 3.23014 3.25540 3.28395 3.29371 3.30466 3.31356 3.32104 3.33384 3.34289 3.44757 3.61402 3.64580 3.67656 3.69659 3.70886 3.71717 3.74013 3.77883 3.79495 3.80641 3.81004 3.81403 3.82984 3.83886 3.86810 3.87509 3.88228 3.89065 3.89793 3.90289 3.91298 3.92225 3.93358 3.95041 3.97795 4.07466 4.23952 4.25975 4.38738 4.63743 4.66139 4.95912 4.96647 4.97730 4.99346 5.00724 5.02112 5.04945 5.08704 5.31636 5.36170 5.37171 5.39726 5.40279 5.43919 5.44309 5.52303 5.62158 5.63368 5.64205 5.64600 5.66067 5.66977 5.68842 5.78436 6.31312 6.33013 6.37084 6.39083 6.43419 6.46183 6.52828 6.62683 6.66821 14.53993 49.85934 49.87203 49.87778 49.88581 49.91360 49.92415 49.93161 49.95360 66.83136 66.83698 66.84906 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.861390 -0.433490 -0.283437 -0.379963 -0.842716 0.532860 0.543828 0.265380 0.406205 -0.688878 0.280295 -0.665118 0.369435 0.404025 0.325857 -0.664765 0.387539 -0.740522 0.293428 -0.561557 0.322101 0.278618 -0.675136 0.327381 0.292630 -0.640119 0.417801 0.266926 -0.00000 2.3695 3.7760 2.6520 5.1870 -59.8349 -68.2848 -83.6048 4.2304 -3.6387 2.3083 10.7399 2.2901 -13.0300 4.2304 -3.6387 2.3083 83.6014 64.1882 -14.0376 -22.3634 -1.3422 32.1613 -0.4034 -9.9689 35.0357 -1.4479 -1253.2177 -1260.0644 -582.4664 7.7337 -43.2045 63.9185 40.9450 2.1327 15.0332 -444.9764 -397.7575 -350.0741 30.3897 -47.5296 -15.4614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5128959 RMSD=3.841e-09 PG=C01 [X(B1F3H16O8)] 0 0.4857279854 -1.6756220605 0.0735567951 0 -0.4065160207 -1.0070451424 -0.8214925718 0 -0.0261869092 -2.882744759 0.4603028309 0 1.7472752055 -1.7714303589 -0.5455932707 0 0.6619325387 -0.8227420886 1.3080770111 0 1.0153306374 0.1180611959 1.1502677248 0 -0.1550426321 -0.8299727338 1.9334740388 0 -2.9752610283 2.9159207589 0.9454062906 0 0.0036447003 2.33358683 -1.4963346858 0 -1.4543886711 -0.8233513498 2.6940695814 0 -1.6747788443 -1.6557064577 3.124247893 0 1.6410068419 1.5011923872 0.8011632209 0 1.0112984044 2.13551694 0.4062261806 0 -2.126979043 -0.6794284366 1.9684175787 0 2.310073344 1.339666018 0.1128214746 0 -2.7541817577 2.3573458281 0.1947263615 0 -1.8691221133 2.6396990865 -0.1102103634 0 -0.1909151213 2.9647957874 -0.7480708801 0 -0.0563363294 3.8532908585 -1.0931473014 0 0.4709304911 1.0913501473 -2.4983424969 0 1.423818973 0.9341845799 -2.3844300422 0 0.0565405444 0.2851423681 -2.151398752 0 3.0342847798 0.4266188226 -1.423889143 0 3.9413158365 0.3905580217 -1.7427339837 0 2.7795850429 -0.4821955222 -1.1748867405 0 -2.9124452326 -0.3753836151 0.5526616542 0 -2.9398199689 0.5912452097 0.3887269064 0 -2.3446379012 -0.7362362895 -0.1417580278 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4857,-1.6756,.0736;-.4065,-1.007,-.8215;-.0262,-2.8827,.4603;1.7473,-1.7714,-.5456;.6619,-.8227,1.3081;1.0153,.1181,1.1503;-.155,-.83,1.9335;-2.9753,2.9159,.9454;.0036,2.3336,-1.4963;-1.4544,-.8234,2.6941;-1.6748,-1.6557,3.1242;1.641,1.5012,.8012;1.0113,2.1355,.4062;-2.127,-.6794,1.9684;2.3101,1.3397,.1128;-2.7542,2.3573,.1947;-1.8691,2.6397,-.1102;-.1909,2.9648,-.7481;-.0563,3.8533,-1.0931;.4709,1.0914,-2.4983;1.4238,.9342,-2.3844;.0565,.2851,-2.1514;3.0343,.4266,-1.4239;3.9413,.3906,-1.7427;2.7796,-.4822,-1.1749;-2.9124,-.3754,.5527;-2.9398,.5912,.3887;-2.3446,-.7362,-.1418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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 8h2O-BF3/ CONF58 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 684 A 612 A 612 872 684 56 56 947.0767441379 28 28 28 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) -0.0296353248 0.000000 1.429758 0.000000 1.367031 2.303454 0.000000 1.408555 2.302004 2.322071 0.000000 1.510792 2.389690 2.331489 2.348206 0.000000 2.158028 2.678685 3.250484 2.642322 1.017303 0.000000 2.141262 2.772081 2.529962 3.263576 1.028894 1.697632 0.000000 5.815568 5.010992 6.523564 6.818848 5.228605 4.877992 4.791829 0.000000 4.332519 3.432705 5.571305 4.560189 4.273228 3.596744 4.668713 3.895522 0.000000 3.370090 3.673004 3.357168 4.652410 2.529781 3.060898 1.505606 4.399208 5.445329 0.000000 3.738302 4.195011 3.364533 5.019121 3.074496 3.778828 2.099852 5.228612 6.330983 0.962518 0.000000 3.457778 3.621687 4.702619 3.540495 2.572201 1.557689 3.153134 4.830341 2.941485 4.309069 5.133923 0.000000 3.861564 3.659670 5.124671 4.088014 3.112344 2.150289 3.533690 4.097853 2.162021 4.479815 5.382939 0.977177 0.000000 3.377741 3.294074 3.397402 4.745794 2.869602 3.343571 1.977983 3.833102 5.061850 0.999831 1.579097 4.507251 4.495903 0.000000 3.524449 3.709428 4.838141 3.229423 2.970019 2.060333 3.754851 5.577861 2.982763 5.051006 5.824087 0.973424 1.551219 5.216073 0.000000 5.174604 4.226507 5.913631 6.152884 4.798161 4.487391 4.465173 0.961458 3.235098 4.248884 5.084466 4.518678 3.777933 3.572305 5.166146 0.000000 4.919460 3.992979 5.849725 5.720660 4.517331 4.033303 4.376453 1.553759 2.349958 4.475344 5.380520 3.801027 2.969466 3.924766 4.382408 0.977773 0.000000 4.760924 3.978366 5.973360 5.121466 4.393238 3.628032 4.646745 3.259269 0.998087 5.272073 6.208522 2.810374 1.861565 4.940448 3.104372 2.797892 1.824536 0.000000 5.676611 4.880501 6.912908 5.932143 5.305381 4.487017 5.577019 3.681642 1.573422 6.178070 7.124242 3.464355 2.517680 5.848614 3.656852 3.342879 2.392731 0.962607 0.000000 3.777700 2.825774 4.979371 3.692939 4.264863 3.815235 4.870762 5.202374 1.662988 5.859529 6.615430 3.524739 3.133497 5.462301 3.203480 4.388247 3.684617 2.647884 3.143390 0.000000 3.705780 3.092131 4.976341 3.287293 4.159552 3.650618 4.924363 5.862337 2.182644 6.096242 6.830401 3.242942 3.066127 5.844587 2.680695 5.112057 4.350209 3.067315 3.518445 0.972457 0.000000 2.996536 1.911235 4.106499 3.109130 3.682646 3.442121 4.239627 5.069814 2.151286 5.195212 5.881905 3.564679 3.298014 4.761412 3.364093 4.206957 3.663136 3.034980 3.723482 0.970598 1.531342 0.000000 3.627245 3.775895 4.885545 2.694294 3.827871 3.285980 4.798200 6.922776 3.581418 6.218376 6.870001 2.836686 3.219026 6.274530 1.928631 6.313000 5.537768 4.159446 4.626382 2.857814 1.942643 3.068590 0.000000 4.416911 4.658929 5.595441 3.304717 4.640463 4.123724 5.637761 7.838532 4.397878 7.090305 7.708128 3.605044 4.030870 7.193172 2.646667 7.242354 6.440882 4.969043 5.328574 3.620170 2.654260 3.907633 0.962116 0.000000 2.871351 3.248322 4.038420 1.767428 3.281087 2.979806 4.288927 7.011497 3.967090 5.745585 6.300876 3.022410 3.532587 5.830406 2.279871 6.368784 5.700021 4.570316 5.181271 3.091515 2.303742 2.992884 0.976124 1.560054 0.000000 3.669842 2.926940 3.824379 4.986793 3.680619 4.003504 3.117140 3.315249 4.476660 2.629112 3.127955 4.931249 4.660668 1.647351 5.514486 2.760611 3.258626 4.500603 5.361691 4.786143 5.398580 4.069781 6.317718 7.268394 5.949373 0.000000 4.119757 3.230602 4.534643 5.331421 3.977083 4.055498 3.487275 2.390662 3.905534 3.085805 3.759281 4.688505 4.242218 2.184203 5.310145 1.786396 2.364634 3.805592 4.599062 4.496498 5.181636 3.940065 6.245207 7.206485 6.025675 0.980814 0.000000 2.989946 2.071640 3.216394 4.240102 3.339007 3.699803 3.018228 3.862365 4.095500 2.973559 3.458458 4.666964 4.450793 2.122132 5.102991 3.138662 3.409406 4.324786 5.215863 4.101340 4.692670 3.293559 5.650566 6.583768 5.233503 0.966870 1.548504 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4448,-1.6965,-.3193;.0373,-.6622,-1.2184;-.1479,-2.885,-.6432;1.8522,-1.7521,-.3143;.0116,-1.321,1.0785;.3675,-.4352,1.4302;-.9999,-1.4226,1.2373;-3.1795,2.779,.4906;.6018,2.6317,-.4342;-2.5026,-1.4914,1.302;-2.8678,-2.3815,1.2722;1.0385,.8909,1.8964;.6378,1.6963,1.5147;-2.7749,-1.0325,.4565;1.9525,.8744,1.562;-2.6228,2.4699,-.2297;-1.7056,2.7164,.0029;.0675,3.0061,.3211;.3157,3.9325,.4036;1.5141,1.7312,-1.4935;2.315,1.4212,-1.0372;1.0134,.9182,-1.6681;3.3264,.4217,.2864;4.2797,.3715,.4061;3.0157,-.4767,.0647;-2.8384,-.1851,-.9547;-2.8193,.7772,-.7657;-2.0053,-.3729,-1.4079; 0.5675176 0.5407845 0.3615306 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= 612 RedAO= T EigKep= 3.84D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.519360462704 -936.560463063697 -0.041102600994 -936.560671897525 -0.000208833828 -936.560954342177 -0.000282444652 -936.560972143356 -0.000017801179 -936.560973458868 -0.000001315512 -936.560973556825 -0.000000097956 -936.560973571913 -0.000000015088 -936.560973572018 -0.000000000106 -936.560973572102 -0.000000000084 -936.560973572 10 9.335075396677e+02 -4.115259568022e+03 1.298143945969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.72644 5.74511 5.75403 5.75720 5.77825 5.79986 5.82751 5.83336 5.86220 5.90997 5.93967 6.08959 6.43687 6.46612 6.50423 6.53200 6.56626 6.59295 6.63985 6.64888 6.64901 6.65497 6.67721 6.71082 6.74691 6.75722 6.76727 6.80153 6.86791 6.89773 6.90378 6.91798 6.92509 6.95628 6.96635 6.98569 6.99033 7.00001 7.00262 7.01636 7.02670 7.03997 7.05101 7.06398 7.07926 7.11170 7.13529 7.13672 7.18922 7.23282 7.33382 7.36962 7.43033 7.46217 7.48627 7.65042 8.02389 8.04999 14.31965 14.35436 14.36767 14.37470 14.38515 14.38777 14.39636 14.40130 14.40259 14.40698 14.41935 14.42265 14.42809 14.43274 14.43741 14.44350 14.44760 14.45781 14.46545 14.47038 14.47561 14.48413 14.49507 14.59792 14.64940 14.65562 14.65759 14.66644 14.67334 14.68089 14.69732 14.79587 14.92649 15.01201 15.01738 15.04313 15.05447 15.06324 15.07803 15.07813 16.02159 19.33376 19.35253 19.36722 19.37059 19.38364 19.39627 19.40638 19.42766 19.45791 19.48032 19.51530 19.58064 19.60350 19.63108 19.64649 49.98080 49.99450 50.01127 50.02502 50.03571 50.05326 50.06132 50.10734 66.98828 67.06241 67.09248 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.114378 -0.419175 -0.379034 -0.418333 -1.102698 0.638318 0.607100 0.230882 0.481412 -0.741148 0.234919 -0.658150 0.359163 0.492074 0.282462 -0.663700 0.421577 -0.753925 0.250436 -0.598611 0.300251 0.293572 -0.623513 0.282370 0.348291 -0.695179 0.437707 0.278553 -0.00000 2.1617 3.7513 2.6078 5.0543 -59.4515 -68.0166 -82.4323 4.1996 -3.4254 2.0228 10.5153 1.9502 -12.4655 4.1996 -3.4254 2.0228 79.0068 62.5443 -13.0558 -21.3954 -0.6733 30.7208 -0.8703 -9.4554 33.5822 -1.2067 -1249.5730 -1260.7428 -575.1289 8.4749 -38.8407 62.1233 38.4187 1.4501 13.8571 -443.4241 -393.6410 -346.6929 28.5179 -46.5067 -14.3446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5609736 RMSD=2.794e-09 Dipole=1.0102776,1.7126823,-0.0153363 Quadrupole=1.5518825,1.0050854,-2.5569679,0.5919818,-8.927415,-2.8327799 PG=C01 [X(B1F3H16O8)] 0 0.4857279854 -1.6756220605 0.0735567951 0 -0.4065160207 -1.0070451424 -0.8214925718 0 -0.0261869092 -2.882744759 0.4603028309 0 1.7472752055 -1.7714303589 -0.5455932707 0 0.6619325387 -0.8227420886 1.3080770111 0 1.0153306374 0.1180611959 1.1502677248 0 -0.1550426321 -0.8299727338 1.9334740388 0 -2.9752610283 2.9159207589 0.9454062906 0 0.0036447003 2.33358683 -1.4963346858 0 -1.4543886711 -0.8233513498 2.6940695814 0 -1.6747788443 -1.6557064577 3.124247893 0 1.6410068419 1.5011923872 0.8011632209 0 1.0112984044 2.13551694 0.4062261806 0 -2.126979043 -0.6794284366 1.9684175787 0 2.310073344 1.339666018 0.1128214746 0 -2.7541817577 2.3573458281 0.1947263615 0 -1.8691221133 2.6396990865 -0.1102103634 0 -0.1909151213 2.9647957874 -0.7480708801 0 -0.0563363294 3.8532908585 -1.0931473014 0 0.4709304911 1.0913501473 -2.4983424969 0 1.423818973 0.9341845799 -2.3844300422 0 0.0565405444 0.2851423681 -2.151398752 0 3.0342847798 0.4266188226 -1.423889143 0 3.9413158365 0.3905580217 -1.7427339837 0 2.7795850429 -0.4821955222 -1.1748867405 0 -2.9124452326 -0.3753836151 0.5526616542 0 -2.9398199689 0.5912452097 0.3887269064 0 -2.3446379012 -0.7362362895 -0.1417580278