Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF35 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:.1452,-1.5495,.4866;-1.2153,-1.3953,.7897;.5844,-2.8251,.6767;.3505,-1.168,-.8654;.9043,-.6168,1.3893;1.9011,-.5501,1.1861;.5392,.3661,1.4491;-2.71,.6917,1.5001;.4498,.6129,-1.3964;.1292,1.7437,1.3406;-.8514,1.7913,1.4493;3.335,-.2334,.7362;3.3302,.5534,.1427;.2746,1.9166,.3928;3.7485,-.9485,.2479;-2.5493,1.6018,1.2386;-2.6317,1.6078,.2691;.4117,1.5786,-1.4619;-.5086,1.7623,-1.7146;-2.4092,1.4133,-1.5976;-2.5184,.4375,-1.7157;-3.0779,1.8311,-2.1438;3.1428,1.9593,-.8328;2.2634,1.9962,-1.2404;3.2126,2.7518,-.2968;-2.6248,-1.245,-1.712;-1.9355,-1.6304,-2.2581;-2.3605,-1.4823,-.8132; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084053/Gau-605.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084053/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF35/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/ CONF35 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 R30 R31 1 1 1 1 2 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 17 18 18 19 20 20 21 23 23 26 26 2 3 4 5 28 9 6 7 12 10 16 18 11 14 16 13 15 23 18 17 20 19 24 20 21 22 26 24 25 27 28 1.4023 1.3625 1.4196 1.5037 1.9719 1.861 1.0195 1.0502 1.5358 1.4414 0.9605 0.9687 0.9878 0.9744 1.7214 0.9856 0.9595 1.7214 1.8902 0.9729 1.89 0.9718 1.9111 1.936 0.989 0.9592 1.6858 0.9699 0.9593 0.9601 0.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 7 7 11 10 6 6 13 10 8 8 11 9 9 9 14 14 19 18 17 17 17 19 19 21 13 13 24 18 21 21 27 2 1 1 1 1 1 1 2 4 5 5 5 10 10 10 11 12 12 12 14 16 16 16 18 18 18 18 18 18 19 20 20 20 20 20 20 23 23 23 24 26 26 26 28 3 4 5 4 5 5 28 9 6 7 7 11 14 14 16 13 15 15 18 11 17 17 14 19 24 19 24 24 20 19 21 22 21 22 22 24 25 25 23 27 28 28 26 112.6744 108.4596 106.9602 109.7492 109.5264 109.3929 112.5078 122.4536 114.4862 116.0525 106.8574 108.6726 101.561 104.2795 163.8234 109.6599 113.4392 106.8933 158.9954 103.6471 105.2478 101.8212 96.5913 104.0829 99.8975 98.7811 85.2652 155.0004 151.6235 99.017 101.9155 115.8155 106.207 124.8551 106.5476 111.592 110.4962 105.6226 156.7532 110.735 103.2858 103.5305 154.6882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 4 12 16 20 5 5 4 12 16 20 6 7 9 13 17 21 6 7 9 13 17 21 12 10 18 23 20 26 12 10 18 23 20 26 9 9 7 4 1 5 9 9 7 4 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.3923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4271 167.4816 176.061 167.6176 173.281 174.7773 183.8426 185.996 174.8901 184.6129 176.6195 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 6 15 15 10 10 10 8 8 8 11 11 11 9 14 24 9 14 19 18 18 18 17 17 19 19 22 22 13 25 21 27 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 23 23 26 26 2 2 2 4 4 4 5 5 5 5 5 5 28 18 18 18 10 10 10 10 12 12 12 12 11 11 14 14 16 16 23 23 23 23 18 18 18 20 20 20 20 20 20 19 19 19 24 24 24 20 20 20 26 26 26 26 26 26 24 24 28 28 28 28 28 9 9 9 6 7 6 7 6 7 26 14 19 24 11 14 11 14 13 15 13 15 16 16 18 18 8 17 24 25 24 25 9 19 24 19 21 22 19 21 22 20 20 20 23 23 23 17 21 22 27 28 27 28 27 28 18 18 2 2 -97.5333 24.1708 142.0608 78.345 -158.1748 -37.9847 -172.7568 -47.4934 64.8471 -169.8895 -55.4794 69.7841 -49.8339 4.6328 -93.9173 89.3531 49.3109 -59.361 175.054 66.3821 91.1442 -26.7432 -35.1867 -153.0741 -62.2335 45.4827 29.7916 -83.1177 73.635 -35.4709 -26.9185 88.8791 95.8338 -148.3686 -14.9741 90.4344 -114.4163 -109.8879 -2.2694 113.925 -4.7889 102.8296 -140.976 38.8008 -60.319 -157.9985 -48.0279 47.8533 148.5051 55.8071 -49.4903 -173.8141 -133.7865 -24.5931 -32.2586 76.9348 104.794 -146.0126 19.7499 -100.3616 -46.4534 69.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 951.6344589014 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= 1.93D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 39 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00052 0.00176 0.00195 0.00277 0.00501 0.00606 0.00679 0.00783 0.00900 0.01147 0.01177 0.01378 0.01532 0.01695 0.01978 0.02156 0.02229 0.02439 0.03090 0.03151 0.03675 0.03816 0.04126 0.04255 0.04477 0.04554 0.04818 0.04963 0.05210 0.05373 0.05596 0.05923 0.06240 0.06527 0.06765 0.07075 0.07311 0.07522 0.07949 0.08428 0.09144 0.09176 0.09657 0.09830 0.10318 0.10521 0.11050 0.11751 0.12230 0.12588 0.12992 0.13351 0.15035 0.15365 0.16752 0.17727 0.19440 0.28177 0.36840 0.37552 0.42261 0.43544 0.46982 0.47032 0.47443 0.48851 0.50681 0.51236 0.51572 0.52522 0.52695 0.53771 0.55372 0.55544 0.55645 0.55677 0.58485 -7.40967420e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68011 2.57946 2.70162 2.84294 3.54786 3.39337 1.91371 1.97101 2.98323 2.79000 1.82424 1.84107 1.86337 1.84581 3.34932 1.86267 1.81844 3.29336 3.57760 1.84086 3.64719 1.84167 3.47411 3.63358 1.86869 1.81855 3.25327 1.84517 1.81716 1.82022 1.83716 1.97354 1.87612 1.86953 1.92965 1.91542 1.89708 1.89736 2.12152 1.96156 2.00145 1.87396 1.88234 1.77330 1.80707 2.79907 1.92914 2.02843 1.86592 2.72477 1.76671 1.83288 1.82547 1.72424 1.82717 1.74882 1.79264 1.57608 2.61098 2.64546 1.68887 1.71627 2.07313 1.80767 2.23229 1.86793 1.98828 2.09713 1.86302 2.73040 2.04915 1.85533 1.82212 2.85268 2.98924 3.02100 2.90535 3.03963 2.87904 2.89819 3.06995 3.18969 3.13110 3.05863 3.21104 3.06613 -1.68499 0.44976 2.48587 1.19974 -2.92172 -0.81823 -2.91815 -0.77147 1.21634 -2.92017 -0.89592 1.25076 -1.27976 0.17277 -1.63248 1.74923 0.83175 -1.04669 2.97532 1.09688 1.48608 -0.61489 -0.67142 -2.77239 -0.98134 0.88878 0.59161 -1.35959 1.04025 -0.86115 -0.27206 1.93841 1.92943 -2.14328 -0.27499 1.59832 -2.02678 -1.71277 0.10188 2.11354 0.08087 1.89552 -2.37601 0.69671 -1.09703 -3.07403 -0.64465 1.08304 3.11366 0.86202 -0.88855 -3.06540 -2.48778 -0.50787 -0.79484 1.18507 1.65159 -2.65168 0.00376 -2.35275 -0.48667 1.69094 -0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00012 -0.00018 -0.00014 -0.00028 -0.00003 0.00000 -0.00001 -0.00006 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00018 0.00026 -0.00001 0.00013 -0.00001 0.00009 0.00006 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00008 0.00009 0.00000 -0.00014 0.00000 0.00019 0.00007 0.00013 0.00010 -0.00019 -0.00000 -0.00001 0.00017 -0.00007 0.00002 0.00010 -0.00023 -0.00002 -0.00011 0.00009 0.00000 -0.00017 -0.00006 0.00024 0.00003 0.00006 -0.00004 -0.00013 -0.00003 0.00003 0.00008 0.00004 0.00015 0.00008 -0.00001 -0.00004 0.00018 0.00012 -0.00004 -0.00008 -0.00001 -0.00008 -0.00006 -0.00023 -0.00000 0.00015 -0.00002 -0.00006 0.00035 -0.00020 -0.00026 -0.00000 0.00018 0.00006 0.00007 0.00034 0.00026 0.00033 -0.00017 0.00022 -0.00021 0.00018 -0.00017 0.00022 -0.00104 -0.00036 -0.00029 -0.00011 -0.00030 -0.00023 0.00007 0.00014 -0.00012 -0.00025 -0.00040 -0.00053 -0.00020 -0.00038 -0.00018 -0.00022 0.00016 0.00030 0.00038 0.00054 0.00038 0.00053 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1.83716 1.97354 1.87610 1.86953 1.92958 1.91554 1.89705 1.89717 2.12157 1.96185 2.00153 1.87400 1.88236 1.77308 1.80708 2.79904 1.92915 2.02837 1.86590 2.72497 1.76635 1.83285 1.82534 1.72434 1.82716 1.74859 1.79254 1.57641 2.61103 2.64558 1.68887 1.71614 2.07310 1.80767 2.23237 1.86795 1.98833 2.09724 1.86302 2.73031 2.04928 1.85553 1.82209 2.85236 2.98927 3.02092 2.90531 3.03958 2.87911 2.89835 3.06993 3.18969 3.13162 3.05868 3.21088 3.06617 -1.68469 0.44996 2.48603 1.20019 -2.92132 -0.81775 -2.91829 -0.77125 1.21613 -2.92002 -0.89610 1.25094 -1.28090 0.17234 -1.63280 1.74914 0.83151 -1.04684 2.97552 1.09717 1.48591 -0.61503 -0.67190 -2.77284 -0.98152 0.88836 0.59120 -1.35995 1.04041 -0.86080 -0.27156 1.93908 1.92984 -2.14270 -0.27475 1.59856 -2.02636 -1.71237 0.10229 2.11382 0.08087 1.89552 -2.37613 0.69709 -1.09673 -3.07432 -0.64484 1.08300 3.11410 0.86186 -0.88858 -3.06554 -2.48816 -0.50805 -0.79522 1.18489 1.65131 -2.65177 0.00350 -2.35321 -0.48547 1.69237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001057 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.515632e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 17 18 18 19 20 20 21 23 23 26 26 2 3 4 5 28 9 6 7 12 10 16 18 11 14 16 13 15 23 18 17 20 19 24 20 21 22 26 24 25 27 28 1.4183 1.365 1.4296 1.5044 1.8774 1.7957 1.0127 1.043 1.5787 1.4764 0.9653 0.9743 0.9861 0.9768 1.7724 0.9857 0.9623 1.7428 1.8932 0.9741 1.93 0.9746 1.8384 1.9228 0.9889 0.9623 1.7216 0.9764 0.9616 0.9632 0.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 7 7 11 10 6 6 13 10 8 8 11 9 9 9 14 14 19 18 17 17 17 19 19 21 13 13 24 18 21 21 27 2 1 1 1 1 1 1 2 4 5 5 5 10 10 10 11 12 12 12 14 16 16 16 18 18 18 18 18 18 19 20 20 20 20 20 20 23 23 23 24 26 26 26 28 3 4 5 4 5 5 28 9 6 7 7 11 14 14 16 13 15 15 18 11 17 17 14 19 24 19 24 24 20 19 21 22 21 22 22 24 25 25 23 27 28 28 26 113.0757 107.4938 107.1163 110.5607 109.7456 108.6948 108.7109 121.5542 112.3893 114.6744 107.3698 107.85 101.6027 103.5378 160.3751 110.5316 116.2203 106.9092 156.1178 101.2248 105.0165 104.5919 98.7918 104.6892 100.2 102.7106 90.3028 149.598 151.5735 96.765 98.335 118.7817 103.5716 127.901 107.0244 113.92 120.1565 106.7434 156.4402 117.4078 106.3027 104.3997 163.4468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 4 12 16 20 5 5 4 12 16 6 7 9 13 17 21 6 7 9 13 17 12 10 18 23 20 26 12 10 18 23 20 9 9 7 4 1 5 9 9 7 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.2711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0907 166.4645 174.1581 164.9569 166.0538 175.8949 182.756 179.399 175.2466 183.9791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 6 15 15 10 10 10 8 8 8 11 11 11 9 14 24 9 14 19 18 18 18 17 17 19 19 22 22 13 25 21 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 23 23 26 2 2 2 4 4 4 5 5 5 5 5 5 28 18 18 18 10 10 10 10 12 12 12 12 11 11 14 14 16 16 23 23 23 23 18 18 18 20 20 20 20 20 20 19 19 19 24 24 24 20 20 20 26 26 26 26 26 26 24 24 28 28 28 28 9 9 9 6 7 6 7 6 7 26 14 19 24 11 14 11 14 13 15 13 15 16 16 18 18 8 17 24 25 24 25 9 19 24 19 21 22 19 21 22 20 20 20 23 23 23 17 21 22 27 28 27 28 27 28 18 18 2 -96.5428 25.7695 142.4301 68.7401 -167.4021 -46.8813 -167.1975 -44.202 69.691 -167.3135 -51.3323 71.6632 -73.3251 9.899 -93.5344 100.2234 47.6555 -59.9712 170.4733 62.8467 85.1464 -35.2306 -38.4694 -158.8464 -56.2265 50.9232 33.8968 -77.899 59.6021 -49.3404 -15.5877 111.0629 110.5482 -122.8011 -15.7557 91.5771 -116.1261 -98.1345 5.8375 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0.000000 1.429636 2.296584 2.297336 0.000000 1.504417 2.351730 2.348193 2.384510 0.000000 2.109362 3.242532 2.687165 2.577018 1.012689 0.000000 2.158994 2.539725 3.269469 2.770441 1.043015 1.656527 0.000000 3.458125 2.265316 4.542155 3.999662 3.674826 4.607192 3.160935 0.000000 2.820501 3.238190 3.988385 1.795695 3.085870 3.185153 2.858515 3.952325 0.000000 3.397756 3.389161 4.646101 3.666816 2.514280 2.943017 1.476406 3.005938 2.994336 0.000000 3.575981 3.158973 4.851814 3.927578 2.986789 3.636934 2.011110 2.177007 3.300808 0.986053 0.000000 3.440751 4.695508 3.806748 3.400083 2.582666 1.578659 2.992694 6.026437 3.701531 3.910657 4.775104 0.000000 3.791718 4.952856 4.384219 3.429965 3.018494 2.134298 3.166482 6.073764 3.271271 3.762842 4.662293 0.985684 0.000000 3.472970 3.577943 4.782787 3.343640 2.829467 3.091757 1.927152 3.329721 2.257685 0.976761 1.541843 3.821715 3.457713 0.000000 3.699270 5.067035 3.775925 3.550877 3.152758 2.181854 3.747797 6.645898 4.113424 4.773155 5.589980 0.962275 1.565024 4.630838 0.000000 4.049563 3.036979 5.253303 4.400144 4.052016 4.893862 3.325525 0.965348 3.945584 2.721386 1.772385 6.191425 6.110566 2.976856 6.891346 0.000000 4.179463 3.227660 5.430534 4.217920 4.378830 5.140027 3.686134 1.538880 3.541208 3.045303 2.227162 6.322869 6.125746 2.982487 6.972886 0.974142 0.000000 3.633230 3.910498 4.868505 2.752317 3.621677 3.689935 3.141281 4.134634 0.974253 2.814238 3.135957 4.072149 3.475854 1.893185 4.604795 3.894367 3.431376 0.000000 4.046146 4.005822 5.315176 3.194374 4.223710 4.462647 3.679378 3.866212 1.542882 3.175747 3.207522 5.001577 4.443914 2.312111 5.523521 3.540260 2.880349 0.974571 0.000000 4.582272 3.943186 5.797501 4.003927 5.088423 5.632923 4.552041 3.187946 2.980930 4.034315 3.569187 6.519968 6.129201 3.493607 7.022351 2.880356 1.930009 2.818317 1.922805 0.000000 4.153316 3.471231 5.242006 3.561486 4.932960 5.513812 4.583244 3.148810 2.952494 4.377837 3.933094 6.469587 6.175932 3.899789 6.868797 3.142665 2.292622 3.106205 2.359535 0.988868 0.000000 5.519338 4.824610 6.703131 4.900868 6.049151 6.587491 5.491015 3.891872 3.836931 4.875518 4.362292 7.431749 6.992898 4.323402 7.925229 3.510155 2.537619 3.585834 2.626144 0.962333 1.568812 0.000000 4.710821 5.621781 5.575924 3.958721 4.123703 3.498407 3.912349 6.316018 2.986333 3.913152 4.750403 2.723054 1.742772 3.251214 3.181215 6.128794 5.932606 2.761172 3.681570 5.576613 5.817003 6.302322 0.000000 4.398851 5.124348 5.420596 3.539987 3.980562 3.573160 3.639633 5.640600 2.227846 3.463253 4.177807 3.209695 2.317453 2.645888 3.717145 5.403656 5.110006 1.838418 2.724001 4.634119 4.919468 5.336252 0.976424 0.000000 5.507604 6.343258 6.414824 4.843555 4.761014 4.146681 4.416386 6.803348 3.734058 4.174825 5.034371 3.323622 2.376069 3.550664 3.857923 6.505613 6.337294 3.313161 4.156266 6.053384 6.419235 6.721387 0.961601 1.555335 0.000000 3.510457 2.822956 4.244838 3.063374 4.715024 5.335732 4.719297 3.431255 3.383667 5.030331 4.657245 6.395466 6.314232 4.712426 6.613899 3.879556 3.335495 3.966625 3.545680 2.690128 1.721555 3.226629 6.352467 5.594358 7.116428 0.000000 3.547224 3.216273 4.107926 2.839637 4.854564 5.331111 5.002018 4.242167 3.346404 5.457349 5.235797 6.226357 6.136001 5.053690 6.315079 4.692210 4.144246 4.042859 3.749024 3.267494 2.327699 3.789320 6.189156 5.490162 7.016682 0.963221 0.000000 2.691579 1.877446 3.432006 2.580329 3.917914 4.620934 3.993199 2.845235 3.220686 4.477537 4.121684 5.817032 5.854428 4.311594 6.066345 3.459861 3.140976 3.892845 3.642640 3.030439 2.201936 3.738078 6.119480 5.436688 6.892495 0.972181 1.529275 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:-.3194,1.6438,.0135;1.0036,1.6408,.5243;-.777,2.8959,-.2796;-.3311,.8189,-1.1541;-1.1989,1.0129,1.0584;-2.1188,.7847,.7016;-.8092,.1475,1.4909;2.334,.3088,1.7843;-.1108,-.9602,-1.0501;-.2845,-1.16,1.9325;.6687,-1.0432,2.1563;-3.4424,.2006,.0698;-3.283,-.7014,-.2941;-.2628,-1.657,1.092;-3.8424,.72,-.6346;2.3849,-.6334,1.9884;2.6582,-1.0578,1.1552;-.0533,-1.893,-.7747;.8914,-2.1174,-.8578;2.7553,-1.6849,-.6675;2.837,-.8077,-1.1167;3.5147,-2.2111,-.9366;-2.7869,-2.2723,-.8627;-1.8187,-2.3849,-.9205;-3.134,-3.0678,-.4486;2.7017,.8434,-1.5851;2.2146,1.0365,-2.3933;2.1924,1.2849,-.8845; 0.6350951 0.4783031 0.3833645 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= 372 372 372 372 372 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= 1.81D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 4.11615656e-01 -1.39964382e+00 -1.04410039e+00 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 0.002369171 -0.000617487 0.004095515 -0.008074035 0.003061239 0.000117850 0.003109628 -0.005745585 0.001658720 0.000809631 0.005452576 -0.006891235 0.001818127 0.001742399 0.001635032 -0.004096017 -0.001075969 0.000218646 0.000768447 -0.004146638 -0.000819151 -0.001380528 -0.003860909 0.001058350 -0.000318343 -0.005215875 -0.000272110 0.000466727 0.002030361 0.002003920 -0.000136129 0.001087531 0.000255421 0.000497298 0.000428001 0.001491161 0.000889420 0.000535805 -0.001260885 -0.000075665 0.000975173 -0.002310658 0.002294954 -0.002296583 -0.001324777 0.000794044 0.002635133 0.001605288 -0.000778078 -0.000216854 -0.003183326 0.003036759 0.002537958 0.002217219 -0.002342854 0.000468665 -0.001171395 0.002942840 0.002348894 0.002807466 -0.001310216 -0.001916574 -0.001236180 -0.002344950 0.001558908 -0.002127163 0.001812649 -0.002899411 0.000621858 -0.004211685 0.000826172 -0.002086491 0.000929115 0.003684138 0.001149846 -0.002535009 0.002456226 -0.000725485 0.002875819 -0.002265135 -0.002621327 0.002188880 -0.001572161 0.005093892 0.008074035 0.002563627 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.509665139460 -936.509666262629 -0.000001123168 -936.509666265018 -0.000000002390 -936.509666275728 -0.000000010709 -936.509666276223 -0.000000000495 -936.509666276191 0.000000000032 -936.509666276 6 9.336401742340e+02 -4.129496873819e+03 1.304906566335e+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) PT42926.200S Fri May 5 11:21:14 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 0.868020 -0.416842 -0.281219 -0.406614 -0.881777 0.526815 0.547672 0.264479 0.250336 -0.749820 0.430244 -0.659801 0.404413 0.334463 0.274566 -0.581815 0.357040 -0.657713 0.395724 -0.767266 0.419000 0.304753 -0.598770 0.354428 0.256888 -0.520044 0.257401 0.275441 -0.00000 -24.66642 -24.66189 -24.64451 -19.17634 -19.16217 -19.15724 -19.15192 -19.15166 -19.15107 -19.13998 -19.13709 -6.87828 -1.21710 -1.17532 -1.16757 -1.07887 -1.05739 -1.04822 -1.04457 -1.03939 -1.03280 -1.03117 -1.01924 -0.60465 -0.59483 -0.58050 -0.57474 -0.56680 -0.56445 -0.55813 -0.55140 -0.54557 -0.53883 -0.51681 -0.50695 -0.46592 -0.45802 -0.44809 -0.43579 -0.43041 -0.42793 -0.41835 -0.41731 -0.40720 -0.40330 -0.39767 -0.38930 -0.38235 -0.37867 -0.35832 -0.35341 -0.35087 -0.34795 -0.34568 -0.33946 -0.32699 -0.02462 -0.00200 0.01556 0.02603 0.02893 0.05489 0.05824 0.07382 0.08553 0.09318 0.10040 0.11086 0.11932 0.12238 0.12799 0.13131 0.13785 0.14119 0.14900 0.15581 0.15924 0.16126 0.17181 0.17644 0.18410 0.19127 0.20116 0.20533 0.20692 0.20752 0.21636 0.21782 0.22649 0.23190 0.23433 0.23884 0.24182 0.25205 0.25693 0.25986 0.26577 0.26885 0.27266 0.28212 0.28364 0.29184 0.29813 0.31048 0.31328 0.31579 0.32890 0.33181 0.33501 0.34478 0.34698 0.36896 0.38655 0.40476 0.40994 0.41596 0.43144 0.43417 0.45382 0.47520 0.47824 0.48428 0.50159 0.50668 0.50913 0.52560 0.52636 0.52798 0.53882 0.54761 0.55750 0.56559 0.57803 0.58183 0.59719 0.60140 0.61985 0.62315 0.63275 0.65067 0.66644 0.67835 0.68635 0.76507 0.89863 0.90943 0.91837 0.93245 0.93815 0.95239 0.97095 0.98111 0.98436 0.99724 1.01240 1.01413 1.02508 1.03562 1.04298 1.04753 1.05519 1.06714 1.07860 1.08034 1.08735 1.09348 1.11627 1.12587 1.15798 1.17513 1.21952 1.23313 1.24341 1.25209 1.25737 1.27088 1.28601 1.29590 1.30985 1.31887 1.32196 1.33001 1.33498 1.36053 1.36255 1.37275 1.38206 1.38563 1.40051 1.40488 1.42595 1.43273 1.43732 1.45343 1.45610 1.47340 1.48049 1.49562 1.50345 1.51451 1.52854 1.54185 1.56861 1.57503 1.58248 1.59613 1.60992 1.61766 1.63994 1.64102 1.67344 1.68217 1.71061 1.72465 1.73229 1.74347 1.76824 1.77185 1.81786 1.83576 1.85453 1.96854 1.99419 2.00333 2.01112 2.02576 2.03609 2.04742 2.08566 2.13132 2.17398 2.19696 2.21960 2.23777 2.24245 2.26675 2.29719 2.30441 2.31896 2.32785 2.33602 2.38641 2.43535 2.47466 2.48785 2.49425 2.51961 2.53639 2.60455 2.64463 2.66347 2.66986 2.68827 2.71060 2.72894 2.76010 2.80333 2.81964 2.85007 2.91022 3.04316 3.07540 3.09010 3.09403 3.09647 3.10633 3.11838 3.12819 3.13333 3.13818 3.15131 3.15844 3.16199 3.18925 3.24002 3.28056 3.28653 3.29075 3.29351 3.30433 3.32083 3.33524 3.35439 3.43723 3.59162 3.65177 3.66994 3.69168 3.70213 3.72311 3.74171 3.76540 3.78537 3.79168 3.80015 3.81837 3.83299 3.84798 3.86038 3.87119 3.87661 3.88149 3.88285 3.89452 3.91617 3.92934 3.94398 3.96697 3.97414 4.07597 4.23373 4.25301 4.37908 4.63593 4.65906 4.95937 4.97048 4.98696 4.99107 5.00220 5.03415 5.06619 5.11054 5.33018 5.36066 5.36548 5.37058 5.39352 5.42642 5.48004 5.53622 5.59623 5.61151 5.62951 5.63170 5.65524 5.66976 5.68690 5.74872 6.31789 6.33811 6.37603 6.42023 6.44750 6.46756 6.51683 6.60986 6.65747 14.54896 49.85076 49.86531 49.87187 49.90289 49.90784 49.92462 49.93174 49.96521 66.83474 66.84167 66.84854 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 0.834573 -0.421956 -0.264035 -0.393033 -0.837037 0.515223 0.550476 0.267306 0.255061 -0.707562 0.391616 -0.655807 0.405598 0.330473 0.272286 -0.570977 0.345505 -0.681908 0.406878 -0.746048 0.399807 0.315101 -0.648478 0.368953 0.276285 -0.556321 0.263844 0.284178 -0.00000 2.36595720e-01 -1.55311825e+00 -1.27860280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6014 -3.9476 -3.2499 5.1485 -64.6962 -74.4119 -79.5488 -1.2458 -4.1202 2.1189 8.1894 -1.5263 -6.6632 -1.2458 -4.1202 2.1189 -11.8928 -59.2224 -34.2003 -0.7967 -28.4564 -33.2936 7.9633 19.9778 -5.6090 18.0714 -1674.0128 -1100.2712 -660.4624 -105.2515 12.5839 63.6334 7.8343 -59.8389 6.1322 -354.7341 -447.0752 -315.7156 22.7530 -26.8550 -6.1025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5096663 8.637E-9 1.491E-5 4.6441056,-2.4811449,-2.1629608,0.25392,4.6406416,-2.5243263 C01 [X(B1F3H16O8)] 0.1185962 1.0688949 -1.7165016 -0.000010237 -0.000048119 0.000046484 0.000014995 0.000012352 0.000000275 -0.000011950 0.000031414 -0.000011666 -0.000001674 0.000021998 -0.000020639 0.000000793 -0.000029703 -0.000034810 -0.000013725 0.000017965 0.000008136 -0.000005993 0.000028888 -0.000002184 0.000012448 0.000001577 0.000001963 0.000014511 -0.000009750 -0.000001921 0.000003097 0.000003309 0.000011510 0.000011364 -0.000010003 -0.000011053 0.000026412 -0.000006786 0.000018719 -0.000021168 0.000008547 -0.000014555 -0.000003109 -0.000017408 -0.000004372 -0.000002233 -0.000001789 -0.000004853 -0.000031572 0.000003748 0.000003704 0.000008892 -0.000002135 0.000005454 -0.000008287 0.000019189 0.000014251 0.000008843 -0.000013155 -0.000003944 -0.000011468 0.000002296 -0.000004067 0.000001061 0.000011006 0.000000558 0.000003365 -0.000002023 -0.000000063 0.000012020 0.000004167 0.000015859 -0.000000243 -0.000009132 -0.000007310 -0.000003636 0.000000281 -0.000007017 0.000008462 0.000020224 0.000004774 -0.000005222 -0.000001237 0.000002811 0.000004254 -0.000035722 -0.000006042 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:.1508,-1.512,.563;-1.2313,-1.2965,.7972;.5311,-2.808,.7599;.4276,-1.106,-.7796;.9049,-.6124,1.5039;1.8875,-.5448,1.2685;.5327,.3597,1.569;-2.6178,.4174,1.3185;.36,.6194,-1.2724;.0676,1.7582,1.4814;-.9159,1.7547,1.5522;3.3443,-.2435,.7402;3.3304,.4995,.0926;.2283,1.96,.5394;3.8027,-.9757,.3162;-2.613,1.3765,1.2086;-2.7075,1.5212,.25;.3459,1.5927,-1.3141;-.548,1.8134,-1.6336;-2.4502,1.534,-1.6628;-2.5396,.5628,-1.826;-3.1039,1.9739,-2.2153;3.0811,1.8224,-1.0141;2.1496,1.9462,-1.2797;3.4293,2.6952,-.81;-2.4847,-1.1551,-1.7283;-1.8936,-1.615,-2.334;-2.1386,-1.3673,-.8449; Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF35 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:.1508,-1.512,.563;-1.2313,-1.2965,.7972;.5311,-2.808,.7599;.4276,-1.106,-.7796;.9049,-.6124,1.5039;1.8875,-.5448,1.2685;.5327,.3597,1.569;-2.6178,.4174,1.3185;.36,.6194,-1.2724;.0676,1.7582,1.4814;-.9159,1.7547,1.5522;3.3443,-.2435,.7402;3.3304,.4995,.0926;.2283,1.96,.5394;3.8027,-.9757,.3162;-2.613,1.3765,1.2086;-2.7075,1.5212,.25;.3459,1.5927,-1.3141;-.548,1.8134,-1.6336;-2.4502,1.534,-1.6628;-2.5396,.5628,-1.826;-3.1039,1.9739,-2.2153;3.0811,1.8224,-1.0141;2.1496,1.9462,-1.2797;3.4293,2.6952,-.81;-2.4847,-1.1551,-1.7283;-1.8936,-1.615,-2.334;-2.1386,-1.3673,-.8449; Optimization 8h2O-BF3/ CONF35 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/CONF35/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 17 18 18 19 20 20 21 23 23 26 26 2 3 4 5 28 9 6 7 12 10 16 18 11 14 16 13 15 23 18 17 20 19 24 20 21 22 26 24 25 27 28 1.4183 1.365 1.4296 1.5044 1.8774 1.7957 1.0127 1.043 1.5787 1.4764 0.9653 0.9743 0.9861 0.9768 1.7724 0.9857 0.9623 1.7428 1.8932 0.9741 1.93 0.9746 1.8384 1.9228 0.9889 0.9623 1.7216 0.9764 0.9616 0.9632 0.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 7 7 11 10 6 6 13 10 8 8 11 9 9 9 14 14 19 18 17 17 17 19 19 21 13 13 24 18 21 21 27 2 1 1 1 1 1 1 2 4 5 5 5 10 10 10 11 12 12 12 14 16 16 16 18 18 18 18 18 18 19 20 20 20 20 20 20 23 23 23 24 26 26 26 28 3 4 5 4 5 5 28 9 6 7 7 11 14 14 16 13 15 15 18 11 17 17 14 19 24 19 24 24 20 19 21 22 21 22 22 24 25 25 23 27 28 28 26 113.0757 107.4938 107.1163 110.5607 109.7456 108.6948 108.7109 121.5542 112.3893 114.6744 107.3698 107.85 101.6027 103.5378 160.3751 110.5316 116.2203 106.9092 156.1178 101.2248 105.0165 104.5919 98.7918 104.6892 100.2 102.7106 90.3028 149.598 151.5735 96.765 98.335 118.7817 103.5716 127.901 107.0244 113.92 120.1565 106.7434 156.4402 117.4078 106.3027 104.3997 163.4468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 4 12 16 20 5 5 4 12 16 20 6 7 9 13 17 21 6 7 9 13 17 21 12 10 18 23 20 26 12 10 18 23 20 26 9 9 7 4 1 5 9 9 7 4 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.2711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0907 166.4645 174.1581 164.9569 166.0538 175.8949 182.756 179.399 175.2466 183.9791 175.6763 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 6 15 15 10 10 10 8 8 8 11 11 11 9 14 24 9 14 19 18 18 18 17 17 19 19 22 22 13 25 21 27 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 23 23 26 26 2 2 2 4 4 4 5 5 5 5 5 5 28 18 18 18 10 10 10 10 12 12 12 12 11 11 14 14 16 16 23 23 23 23 18 18 18 20 20 20 20 20 20 19 19 19 24 24 24 20 20 20 26 26 26 26 26 26 24 24 28 28 28 28 28 9 9 9 6 7 6 7 6 7 26 14 19 24 11 14 11 14 13 15 13 15 16 16 18 18 8 17 24 25 24 25 9 19 24 19 21 22 19 21 22 20 20 20 23 23 23 17 21 22 27 28 27 28 27 28 18 18 2 2 -96.5428 25.7695 142.4301 68.7401 -167.4021 -46.8813 -167.1975 -44.202 69.691 -167.3135 -51.3323 71.6632 -73.3251 9.899 -93.5344 100.2234 47.6555 -59.9712 170.4733 62.8467 85.1464 -35.2306 -38.4694 -158.8464 -56.2265 50.9232 33.8968 -77.899 59.6021 -49.3404 -15.5877 111.0629 110.5482 -122.8011 -15.7557 91.5771 -116.1261 -98.1345 5.8375 121.0966 4.6333 108.6053 -136.1356 39.9186 -62.8554 -176.1292 -36.9359 62.0535 178.3998 49.3902 -50.91 -175.6345 -142.5395 -29.0989 -45.5408 67.8997 94.6294 -151.9301 0.2157 -134.8028 -27.8843 96.8835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00039 0.00053 0.00072 0.00097 0.00124 0.00179 0.00204 0.00214 0.00240 0.00323 0.00344 0.00406 0.00516 0.00575 0.00593 0.00736 0.00832 0.00884 0.00894 0.01000 0.01056 0.01083 0.01158 0.01245 0.01302 0.01317 0.01384 0.01514 0.01536 0.01604 0.01747 0.01805 0.01898 0.02059 0.02123 0.02179 0.02266 0.02480 0.02599 0.02813 0.02984 0.03305 0.03670 0.04029 0.04334 0.05089 0.05405 0.05783 0.06239 0.06971 0.07417 0.07520 0.08106 0.08864 0.09435 0.10482 0.11554 0.21048 0.22328 0.26952 0.30499 0.37478 0.40339 0.41569 0.42033 0.42272 0.44327 0.46131 0.47583 0.47928 0.48240 0.49448 0.52726 0.53668 0.53901 0.53960 0.54183 Angle between quadratic step and forces= 79.56 degrees. 1 2 3 0.00110537 0.00000381 0.00000000 0.00000631 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68011 2.57946 2.70162 2.84294 3.54786 3.39337 1.91371 1.97101 2.98323 2.79000 1.82424 1.84107 1.86337 1.84581 3.34932 1.86267 1.81844 3.29336 3.57760 1.84086 3.64719 1.84167 3.47411 3.63358 1.86869 1.81855 3.25327 1.84517 1.81716 1.82022 1.83716 1.97354 1.87612 1.86953 1.92965 1.91542 1.89708 1.89736 2.12152 1.96156 2.00145 1.87396 1.88234 1.77330 1.80707 2.79907 1.92914 2.02843 1.86592 2.72477 1.76671 1.83288 1.82547 1.72424 1.82717 1.74882 1.79264 1.57608 2.61098 2.64546 1.68887 1.71627 2.07313 1.80767 2.23229 1.86793 1.98828 2.09713 1.86302 2.73040 2.04915 1.85533 1.82212 2.85268 2.98924 3.02100 2.90535 3.03963 2.87904 2.89819 3.06995 3.18969 3.13110 3.05863 3.21104 3.06613 -1.68499 0.44976 2.48587 1.19974 -2.92172 -0.81823 -2.91815 -0.77147 1.21634 -2.92017 -0.89592 1.25076 -1.27976 0.17277 -1.63248 1.74923 0.83175 -1.04669 2.97532 1.09688 1.48608 -0.61489 -0.67142 -2.77239 -0.98134 0.88878 0.59161 -1.35959 1.04025 -0.86115 -0.27206 1.93841 1.92943 -2.14328 -0.27499 1.59832 -2.02678 -1.71277 0.10188 2.11354 0.08087 1.89552 -2.37601 0.69671 -1.09703 -3.07403 -0.64465 1.08304 3.11366 0.86202 -0.88855 -3.06540 -2.48778 -0.50787 -0.79484 1.18507 1.65159 -2.65168 0.00376 -2.35275 -0.48667 1.69094 -0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00014 -0.00017 0.00011 -0.00106 -0.00009 0.00036 0.00052 -0.00107 0.00003 0.00006 -0.00001 0.00008 0.00035 0.00003 0.00001 -0.00019 -0.00154 -0.00003 0.00082 -0.00000 0.00010 -0.00005 -0.00006 -0.00001 0.00024 -0.00000 -0.00001 -0.00004 -0.00000 -0.00002 -0.00007 -0.00006 -0.00003 0.00022 -0.00005 -0.00016 -0.00002 0.00037 0.00006 -0.00004 -0.00003 -0.00045 0.00009 0.00009 -0.00053 -0.00044 -0.00015 0.00091 -0.00111 -0.00012 -0.00094 0.00027 -0.00005 -0.00055 -0.00012 0.00089 0.00002 0.00026 0.00070 -0.00051 -0.00013 0.00007 -0.00017 -0.00005 -0.00014 0.00079 -0.00000 -0.00021 0.00107 0.00097 0.00032 -0.00111 0.00007 -0.00009 -0.00024 0.00025 -0.00013 0.00047 0.00007 -0.00008 0.00098 0.00059 -0.00006 -0.00010 0.00114 0.00104 0.00092 0.00043 0.00034 0.00056 0.00002 0.00032 -0.00005 0.00025 -0.00012 0.00019 -0.01136 -0.00054 -0.00038 0.00038 0.00030 0.00041 0.00078 0.00089 -0.00009 0.00084 -0.00038 0.00056 0.00077 0.00030 -0.00148 -0.00132 -0.00192 -0.00113 0.00035 0.00117 -0.00066 0.00016 0.00098 0.00098 0.00139 0.00215 0.00226 0.00176 0.00074 0.00085 0.00035 0.00268 0.00244 0.00069 -0.00166 -0.00124 0.00022 -0.00234 -0.00201 -0.00186 -0.00446 -0.00266 -0.00379 -0.00199 -0.00400 -0.00220 0.00072 -0.00026 0.01200 0.01391 0.00002 -0.00011 0.00014 -0.00017 0.00011 -0.00106 -0.00009 0.00036 0.00052 -0.00107 0.00003 0.00006 -0.00001 0.00008 0.00035 0.00003 0.00001 -0.00019 -0.00153 -0.00003 0.00082 0.00000 0.00010 -0.00005 -0.00006 -0.00001 0.00024 -0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00007 -0.00006 -0.00003 0.00022 -0.00005 -0.00016 -0.00002 0.00037 0.00006 -0.00004 -0.00003 -0.00045 0.00009 0.00009 -0.00053 -0.00044 -0.00015 0.00091 -0.00111 -0.00012 -0.00094 0.00027 -0.00005 -0.00055 -0.00012 0.00089 0.00002 0.00026 0.00070 -0.00051 -0.00013 0.00006 -0.00017 -0.00005 -0.00014 0.00079 -0.00000 -0.00021 0.00107 0.00096 0.00032 -0.00112 0.00007 -0.00009 -0.00025 0.00025 -0.00013 0.00047 0.00007 -0.00008 0.00098 0.00059 -0.00006 -0.00010 0.00114 0.00104 0.00092 0.00043 0.00034 0.00056 0.00002 0.00032 -0.00005 0.00025 -0.00012 0.00019 -0.01136 -0.00054 -0.00038 0.00038 0.00030 0.00041 0.00078 0.00089 -0.00009 0.00084 -0.00038 0.00056 0.00077 0.00030 -0.00148 -0.00132 -0.00192 -0.00113 0.00035 0.00117 -0.00066 0.00016 0.00098 0.00098 0.00139 0.00215 0.00226 0.00176 0.00074 0.00084 0.00035 0.00268 0.00244 0.00069 -0.00166 -0.00124 0.00021 -0.00234 -0.00201 -0.00186 -0.00446 -0.00266 -0.00379 -0.00200 -0.00400 -0.00220 0.00072 -0.00026 0.01200 0.01391 2.68013 2.57935 2.70176 2.84276 3.54797 3.39231 1.91362 1.97138 2.98375 2.78893 1.82427 1.84113 1.86336 1.84589 3.34967 1.86271 1.81845 3.29317 3.57607 1.84083 3.64801 1.84167 3.47421 3.63353 1.86863 1.81854 3.25351 1.84517 1.81715 1.82018 1.83715 1.97353 1.87605 1.86947 1.92962 1.91564 1.89703 1.89720 2.12150 1.96193 2.00151 1.87392 1.88230 1.77286 1.80716 2.79917 1.92861 2.02798 1.86577 2.72568 1.76560 1.83276 1.82453 1.72451 1.82712 1.74827 1.79252 1.57697 2.61100 2.64571 1.68957 1.71576 2.07300 1.80773 2.23212 1.86788 1.98814 2.09792 1.86302 2.73019 2.05022 1.85630 1.82243 2.85157 2.98932 3.02091 2.90511 3.03988 2.87892 2.89866 3.07001 3.18961 3.13209 3.05923 3.21098 3.06604 -1.68385 0.45080 2.48679 1.20017 -2.92137 -0.81767 -2.91812 -0.77115 1.21629 -2.91992 -0.89603 1.25095 -1.29112 0.17223 -1.63286 1.74961 0.83205 -1.04628 2.97610 1.09777 1.48600 -0.61405 -0.67179 -2.77184 -0.98057 0.88908 0.59013 -1.36092 1.03834 -0.86228 -0.27171 1.93958 1.92877 -2.14313 -0.27401 1.59930 -2.02539 -1.71062 0.10414 2.11530 0.08160 1.89636 -2.37566 0.69939 -1.09459 -3.07335 -0.64632 1.08179 3.11388 0.85968 -0.89055 -3.06726 -2.49224 -0.51054 -0.79863 1.18307 1.64760 -2.65388 0.00449 -2.35301 -0.47468 1.70484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.008813 0.001105 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.810978e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.4711435625 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) -0.0306765885 0.000000 1.418255 0.000000 1.364992 2.322110 0.000000 1.429636 2.296584 2.297336 0.000000 1.504417 2.351730 2.348193 2.384510 0.000000 2.109362 3.242532 2.687165 2.577018 1.012689 0.000000 2.158994 2.539725 3.269469 2.770441 1.043015 1.656527 0.000000 3.458125 2.265316 4.542155 3.999662 3.674826 4.607192 3.160935 0.000000 2.820501 3.238190 3.988385 1.795695 3.085870 3.185153 2.858515 3.952325 0.000000 3.397756 3.389161 4.646101 3.666816 2.514280 2.943017 1.476406 3.005938 2.994336 0.000000 3.575981 3.158973 4.851814 3.927578 2.986789 3.636934 2.011110 2.177007 3.300808 0.986053 0.000000 3.440751 4.695508 3.806748 3.400083 2.582666 1.578659 2.992694 6.026437 3.701531 3.910657 4.775104 0.000000 3.791718 4.952856 4.384219 3.429965 3.018494 2.134298 3.166482 6.073764 3.271271 3.762842 4.662293 0.985684 0.000000 3.472970 3.577943 4.782787 3.343640 2.829467 3.091757 1.927152 3.329721 2.257685 0.976761 1.541843 3.821715 3.457713 0.000000 3.699270 5.067035 3.775925 3.550877 3.152758 2.181854 3.747797 6.645898 4.113424 4.773155 5.589980 0.962275 1.565024 4.630838 0.000000 4.049563 3.036979 5.253303 4.400144 4.052016 4.893862 3.325525 0.965348 3.945584 2.721386 1.772385 6.191425 6.110566 2.976856 6.891346 0.000000 4.179463 3.227660 5.430534 4.217920 4.378830 5.140027 3.686134 1.538880 3.541208 3.045303 2.227162 6.322869 6.125746 2.982487 6.972886 0.974142 0.000000 3.633230 3.910498 4.868505 2.752317 3.621677 3.689935 3.141281 4.134634 0.974253 2.814238 3.135957 4.072149 3.475854 1.893185 4.604795 3.894367 3.431376 0.000000 4.046146 4.005822 5.315176 3.194374 4.223710 4.462647 3.679378 3.866212 1.542882 3.175747 3.207522 5.001577 4.443914 2.312111 5.523521 3.540260 2.880349 0.974571 0.000000 4.582272 3.943186 5.797501 4.003927 5.088423 5.632923 4.552041 3.187946 2.980930 4.034315 3.569187 6.519968 6.129201 3.493607 7.022351 2.880356 1.930009 2.818317 1.922805 0.000000 4.153316 3.471231 5.242006 3.561486 4.932960 5.513812 4.583244 3.148810 2.952494 4.377837 3.933094 6.469587 6.175932 3.899789 6.868797 3.142665 2.292622 3.106205 2.359535 0.988868 0.000000 5.519338 4.824610 6.703131 4.900868 6.049151 6.587491 5.491015 3.891872 3.836931 4.875518 4.362292 7.431749 6.992898 4.323402 7.925229 3.510155 2.537619 3.585834 2.626144 0.962333 1.568812 0.000000 4.710821 5.621781 5.575924 3.958721 4.123703 3.498407 3.912349 6.316018 2.986333 3.913152 4.750403 2.723054 1.742772 3.251214 3.181215 6.128794 5.932606 2.761172 3.681570 5.576613 5.817003 6.302322 0.000000 4.398851 5.124348 5.420596 3.539987 3.980562 3.573160 3.639633 5.640600 2.227846 3.463253 4.177807 3.209695 2.317453 2.645888 3.717145 5.403656 5.110006 1.838418 2.724001 4.634119 4.919468 5.336252 0.976424 0.000000 5.507604 6.343258 6.414824 4.843555 4.761014 4.146681 4.416386 6.803348 3.734058 4.174825 5.034371 3.323622 2.376069 3.550664 3.857923 6.505613 6.337294 3.313161 4.156266 6.053384 6.419235 6.721387 0.961601 1.555335 0.000000 3.510457 2.822956 4.244838 3.063374 4.715024 5.335732 4.719297 3.431255 3.383667 5.030331 4.657245 6.395466 6.314232 4.712426 6.613899 3.879556 3.335495 3.966625 3.545680 2.690128 1.721555 3.226629 6.352467 5.594358 7.116428 0.000000 3.547224 3.216273 4.107926 2.839637 4.854564 5.331111 5.002018 4.242167 3.346404 5.457349 5.235797 6.226357 6.136001 5.053690 6.315079 4.692210 4.144246 4.042859 3.749024 3.267494 2.327699 3.789320 6.189156 5.490162 7.016682 0.963221 0.000000 2.691579 1.877446 3.432006 2.580329 3.917914 4.620934 3.993199 2.845235 3.220686 4.477537 4.121684 5.817032 5.854428 4.311594 6.066345 3.459861 3.140976 3.892845 3.642640 3.030439 2.201936 3.738078 6.119480 5.436688 6.892495 0.972181 1.529275 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:-.3194,1.6438,.0135;1.0036,1.6408,.5243;-.777,2.8959,-.2796;-.3311,.8189,-1.1541;-1.1989,1.0129,1.0584;-2.1188,.7847,.7016;-.8092,.1475,1.4909;2.334,.3088,1.7843;-.1108,-.9602,-1.0501;-.2845,-1.16,1.9325;.6687,-1.0432,2.1563;-3.4424,.2006,.0698;-3.283,-.7014,-.2941;-.2628,-1.657,1.092;-3.8424,.72,-.6346;2.3849,-.6334,1.9884;2.6582,-1.0578,1.1552;-.0533,-1.893,-.7747;.8914,-2.1174,-.8578;2.7553,-1.6849,-.6675;2.837,-.8077,-1.1167;3.5147,-2.2111,-.9366;-2.7869,-2.2723,-.8627;-1.8187,-2.3849,-.9205;-3.134,-3.0678,-.4486;2.7017,.8434,-1.5851;2.2146,1.0365,-2.3933;2.1924,1.2849,-.8845; 0.6350951 0.4783031 0.3833645 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= 1.81D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.509666276237 -936.509666276 1 9.336401825670e+02 -4.129496899364e+03 1.304906583547e+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= 870000000 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 83.52% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 3.95D+01 9.64D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.93D+00 1.81D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.62D-02 1.91D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.44D-04 1.07D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.38D-07 3.66D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.11D-10 1.40D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.64D-13 3.25D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.62D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.258 -1.785 85.048 0.829 -0.302 76.040 99.982 -3.285 102.158 1.502 -0.643 94.001 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13818.500S Fri May 5 11:50:02 2023 -24.66642 -24.66189 -24.64451 -19.17634 -19.16217 -19.15724 -19.15192 -19.15166 -19.15107 -19.13998 -19.13709 -6.87828 -1.21710 -1.17532 -1.16757 -1.07887 -1.05739 -1.04822 -1.04457 -1.03939 -1.03280 -1.03117 -1.01924 -0.60465 -0.59483 -0.58050 -0.57474 -0.56680 -0.56445 -0.55813 -0.55140 -0.54557 -0.53883 -0.51681 -0.50695 -0.46592 -0.45802 -0.44809 -0.43579 -0.43041 -0.42793 -0.41835 -0.41731 -0.40720 -0.40330 -0.39767 -0.38930 -0.38235 -0.37867 -0.35832 -0.35341 -0.35087 -0.34795 -0.34568 -0.33946 -0.32699 -0.02462 -0.00200 0.01556 0.02603 0.02893 0.05489 0.05824 0.07382 0.08553 0.09318 0.10040 0.11086 0.11932 0.12238 0.12798 0.13131 0.13785 0.14119 0.14900 0.15581 0.15924 0.16126 0.17181 0.17644 0.18410 0.19127 0.20116 0.20533 0.20692 0.20752 0.21636 0.21782 0.22649 0.23190 0.23433 0.23883 0.24182 0.25205 0.25693 0.25986 0.26577 0.26885 0.27266 0.28212 0.28364 0.29184 0.29813 0.31048 0.31328 0.31579 0.32890 0.33181 0.33501 0.34478 0.34698 0.36896 0.38655 0.40476 0.40994 0.41596 0.43144 0.43417 0.45382 0.47520 0.47824 0.48428 0.50159 0.50668 0.50913 0.52560 0.52636 0.52798 0.53882 0.54761 0.55750 0.56559 0.57803 0.58183 0.59719 0.60140 0.61985 0.62315 0.63275 0.65067 0.66644 0.67835 0.68635 0.76507 0.89863 0.90943 0.91837 0.93245 0.93815 0.95239 0.97095 0.98111 0.98436 0.99724 1.01240 1.01413 1.02508 1.03562 1.04298 1.04753 1.05519 1.06714 1.07860 1.08034 1.08735 1.09348 1.11627 1.12587 1.15798 1.17513 1.21952 1.23313 1.24341 1.25209 1.25737 1.27088 1.28601 1.29590 1.30985 1.31887 1.32196 1.33001 1.33498 1.36053 1.36255 1.37275 1.38206 1.38563 1.40051 1.40488 1.42595 1.43273 1.43732 1.45343 1.45610 1.47340 1.48049 1.49562 1.50345 1.51451 1.52854 1.54185 1.56861 1.57503 1.58248 1.59613 1.60992 1.61766 1.63994 1.64102 1.67344 1.68217 1.71061 1.72465 1.73229 1.74347 1.76824 1.77185 1.81786 1.83576 1.85453 1.96854 1.99419 2.00333 2.01112 2.02576 2.03609 2.04742 2.08566 2.13132 2.17398 2.19696 2.21960 2.23777 2.24245 2.26675 2.29719 2.30441 2.31896 2.32785 2.33602 2.38641 2.43535 2.47466 2.48785 2.49425 2.51961 2.53639 2.60455 2.64463 2.66347 2.66986 2.68827 2.71060 2.72894 2.76010 2.80333 2.81964 2.85007 2.91022 3.04316 3.07540 3.09010 3.09403 3.09647 3.10633 3.11838 3.12819 3.13333 3.13818 3.15131 3.15844 3.16199 3.18924 3.24002 3.28056 3.28653 3.29075 3.29351 3.30433 3.32083 3.33524 3.35439 3.43723 3.59162 3.65177 3.66994 3.69168 3.70213 3.72311 3.74171 3.76540 3.78537 3.79168 3.80015 3.81837 3.83299 3.84798 3.86038 3.87119 3.87661 3.88149 3.88285 3.89452 3.91617 3.92934 3.94397 3.96697 3.97414 4.07597 4.23373 4.25301 4.37908 4.63593 4.65906 4.95937 4.97048 4.98696 4.99107 5.00220 5.03415 5.06619 5.11054 5.33018 5.36066 5.36548 5.37058 5.39352 5.42642 5.48004 5.53622 5.59623 5.61151 5.62951 5.63170 5.65524 5.66976 5.68690 5.74872 6.31789 6.33811 6.37603 6.42023 6.44750 6.46756 6.51683 6.60986 6.65747 14.54896 49.85076 49.86531 49.87187 49.90289 49.90784 49.92462 49.93174 49.96521 66.83474 66.84167 66.84854 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 0.834573 -0.421956 -0.264035 -0.393033 -0.837037 0.515223 0.550476 0.267306 0.255061 -0.707562 0.391616 -0.655807 0.405598 0.330473 0.272286 -0.570977 0.345505 -0.681909 0.406878 -0.746048 0.399807 0.315101 -0.648478 0.368953 0.276285 -0.556320 0.263844 0.284178 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 0.834573 -0.421956 -0.264035 -0.393033 0.228662 0.014526 0.022077 0.041834 -0.019970 -0.031140 -0.003240 -0.008299 -0.00000 2.36595665e-01 -1.55311881e+00 -1.27860314e+00 8.92580155e+01 -1.78529893e+00 8.50479842e+01 8.28776894e-01 -3.01835286e-01 7.60398769e+01 -4.5362 -3.7583 -0.0011 -0.0010 -0.0005 3.1813 32.1619 43.2083 51.2987 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 32.1467 43.2030 51.2974 54.1276 64.5955 68.0397 71.8234 78.7797 100.1779 104.2882 140.7183 155.8429 179.6082 183.3880 199.3618 206.1660 231.3256 234.3975 242.1790 263.7910 270.7654 281.2221 294.6125 318.4595 330.3954 361.4236 364.2259 393.1246 408.3285 412.9110 462.8075 487.9949 491.0601 502.5632 510.6952 538.6273 547.4717 585.5128 617.7377 649.6770 674.8231 730.5429 734.7542 737.8163 784.6318 880.4134 912.7721 929.7340 947.6838 978.3065 1055.7553 1147.2762 1250.3596 1345.6784 1640.2024 1644.1893 1662.4723 1666.4283 1690.9318 1710.2474 1735.5841 1790.9491 2412.4405 2942.8764 3349.0584 3420.4153 3423.7854 3578.9073 3584.7144 3640.3052 3657.5898 3676.2185 3694.0432 3833.1218 3869.1307 3874.1440 3875.6560 3886.8626 4.4214 4.7460 7.4475 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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/ CONF35 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 56 954.4711435625 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 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6.505613 6.337294 3.313161 4.156266 6.053384 6.419235 6.721387 0.961601 1.555335 0.000000 3.510457 2.822956 4.244838 3.063374 4.715024 5.335732 4.719297 3.431255 3.383667 5.030331 4.657245 6.395466 6.314232 4.712426 6.613899 3.879556 3.335495 3.966625 3.545680 2.690128 1.721555 3.226629 6.352467 5.594358 7.116428 0.000000 3.547224 3.216273 4.107926 2.839637 4.854564 5.331111 5.002018 4.242167 3.346404 5.457349 5.235797 6.226357 6.136001 5.053690 6.315079 4.692210 4.144246 4.042859 3.749024 3.267494 2.327699 3.789320 6.189156 5.490162 7.016682 0.963221 0.000000 2.691579 1.877446 3.432006 2.580329 3.917914 4.620934 3.993199 2.845235 3.220686 4.477537 4.121684 5.817032 5.854428 4.311594 6.066345 3.459861 3.140976 3.892845 3.642640 3.030439 2.201936 3.738078 6.119480 5.436688 6.892495 0.972181 1.529275 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:-.3194,1.6438,.0135;1.0036,1.6408,.5243;-.777,2.8959,-.2796;-.3311,.8189,-1.1541;-1.1989,1.0129,1.0584;-2.1188,.7847,.7016;-.8092,.1475,1.4909;2.334,.3088,1.7843;-.1108,-.9602,-1.0501;-.2845,-1.16,1.9325;.6687,-1.0432,2.1563;-3.4424,.2006,.0698;-3.283,-.7014,-.2941;-.2628,-1.657,1.092;-3.8424,.72,-.6346;2.3849,-.6334,1.9884;2.6582,-1.0578,1.1552;-.0533,-1.893,-.7747;.8914,-2.1174,-.8578;2.7553,-1.6849,-.6675;2.837,-.8077,-1.1167;3.5147,-2.2111,-.9366;-2.7869,-2.2723,-.8627;-1.8187,-2.3849,-.9205;-3.134,-3.0678,-.4486;2.7017,.8434,-1.5851;2.2146,1.0365,-2.3933;2.1924,1.2849,-.8845; 0.6350951 0.4783031 0.3833645 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= 1.81D-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= 372 371 371 371 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.509666276232 -936.509666276 1 9.336401718908e+02 -4.129496897983e+03 1.304906592842e+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. PT123.700S Fri May 5 11:50:18 2023 -24.66642 -24.66189 -24.64451 -19.17634 -19.16217 -19.15724 -19.15192 -19.15166 -19.15107 -19.13998 -19.13709 -6.87828 -1.21710 -1.17532 -1.16757 -1.07887 -1.05739 -1.04822 -1.04457 -1.03939 -1.03280 -1.03117 -1.01924 -0.60465 -0.59483 -0.58050 -0.57474 -0.56680 -0.56445 -0.55813 -0.55140 -0.54557 -0.53883 -0.51681 -0.50695 -0.46592 -0.45802 -0.44809 -0.43579 -0.43041 -0.42793 -0.41835 -0.41731 -0.40720 -0.40330 -0.39767 -0.38930 -0.38235 -0.37867 -0.35832 -0.35341 -0.35087 -0.34795 -0.34568 -0.33946 -0.32699 -0.02462 -0.00200 0.01556 0.02603 0.02893 0.05489 0.05824 0.07382 0.08553 0.09318 0.10040 0.11086 0.11932 0.12238 0.12799 0.13131 0.13785 0.14119 0.14900 0.15581 0.15924 0.16126 0.17181 0.17644 0.18410 0.19127 0.20116 0.20533 0.20692 0.20752 0.21636 0.21782 0.22649 0.23190 0.23433 0.23884 0.24182 0.25205 0.25693 0.25986 0.26577 0.26885 0.27266 0.28212 0.28364 0.29184 0.29813 0.31048 0.31328 0.31579 0.32890 0.33181 0.33501 0.34478 0.34698 0.36896 0.38655 0.40476 0.40994 0.41596 0.43144 0.43417 0.45382 0.47520 0.47824 0.48428 0.50159 0.50668 0.50913 0.52560 0.52636 0.52798 0.53882 0.54761 0.55750 0.56559 0.57803 0.58183 0.59719 0.60140 0.61985 0.62315 0.63275 0.65067 0.66644 0.67835 0.68635 0.76507 0.89863 0.90943 0.91837 0.93245 0.93815 0.95239 0.97095 0.98111 0.98436 0.99724 1.01240 1.01413 1.02508 1.03562 1.04298 1.04753 1.05519 1.06714 1.07860 1.08034 1.08735 1.09348 1.11627 1.12587 1.15798 1.17513 1.21952 1.23313 1.24341 1.25209 1.25737 1.27088 1.28601 1.29590 1.30985 1.31887 1.32196 1.33001 1.33498 1.36053 1.36255 1.37275 1.38206 1.38563 1.40051 1.40488 1.42595 1.43273 1.43732 1.45343 1.45610 1.47340 1.48049 1.49562 1.50345 1.51451 1.52854 1.54185 1.56861 1.57503 1.58248 1.59613 1.60992 1.61766 1.63994 1.64102 1.67344 1.68217 1.71061 1.72465 1.73229 1.74347 1.76824 1.77185 1.81786 1.83576 1.85453 1.96854 1.99419 2.00333 2.01112 2.02576 2.03609 2.04742 2.08566 2.13132 2.17398 2.19696 2.21960 2.23777 2.24245 2.26675 2.29719 2.30441 2.31896 2.32785 2.33602 2.38641 2.43535 2.47466 2.48785 2.49425 2.51961 2.53639 2.60455 2.64463 2.66347 2.66986 2.68827 2.71060 2.72894 2.76010 2.80333 2.81964 2.85007 2.91022 3.04316 3.07540 3.09010 3.09403 3.09647 3.10633 3.11838 3.12819 3.13333 3.13818 3.15131 3.15844 3.16199 3.18925 3.24002 3.28056 3.28653 3.29075 3.29351 3.30433 3.32083 3.33524 3.35439 3.43723 3.59162 3.65177 3.66994 3.69168 3.70213 3.72311 3.74171 3.76540 3.78537 3.79168 3.80015 3.81837 3.83299 3.84798 3.86038 3.87119 3.87661 3.88149 3.88285 3.89452 3.91617 3.92934 3.94398 3.96697 3.97414 4.07597 4.23373 4.25301 4.37908 4.63593 4.65906 4.95937 4.97048 4.98696 4.99107 5.00220 5.03415 5.06619 5.11054 5.33018 5.36066 5.36548 5.37058 5.39352 5.42642 5.48004 5.53622 5.59623 5.61151 5.62951 5.63170 5.65524 5.66976 5.68690 5.74872 6.31789 6.33811 6.37603 6.42023 6.44750 6.46756 6.51683 6.60986 6.65747 14.54896 49.85076 49.86531 49.87187 49.90289 49.90784 49.92462 49.93174 49.96521 66.83474 66.84167 66.84854 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 0.834573 -0.421956 -0.264035 -0.393033 -0.837037 0.515223 0.550476 0.267306 0.255061 -0.707563 0.391616 -0.655807 0.405598 0.330473 0.272286 -0.570977 0.345505 -0.681908 0.406877 -0.746048 0.399807 0.315101 -0.648478 0.368953 0.276285 -0.556321 0.263844 0.284178 -0.00000 0.6014 -3.9476 -3.2499 5.1485 -64.6962 -74.4119 -79.5488 -1.2458 -4.1202 2.1189 8.1894 -1.5263 -6.6632 -1.2458 -4.1202 2.1189 -11.8928 -59.2224 -34.2003 -0.7967 -28.4564 -33.2936 7.9633 19.9778 -5.6090 18.0714 -1674.0128 -1100.2711 -660.4624 -105.2516 12.5839 63.6333 7.8343 -59.8389 6.1322 -354.7341 -447.0751 -315.7156 22.7530 -26.8550 -6.1025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5096663 RMSD=3.328e-09 Dipole=0.1185961,1.0688951,-1.7165017 Quadrupole=4.6441037,-2.4811439,-2.1629599,0.2539177,4.6406398,-2.5243271 PG=C01[X(B1F3H16O8)] 0 0.1508247717 -1.5119785632 0.5629525973 0 -1.2312563678 -1.2964652095 0.7971589487 0 0.5311061297 -2.8080484366 0.759906391 0 0.4276259486 -1.1059892263 -0.7795872385 0 0.9049089632 -0.6124401062 1.5039406038 0 1.8875307276 -0.5448040862 1.268526878 0 0.5326804739 0.3597170951 1.5690321836 0 -2.6177826418 0.4174177977 1.318510843 0 0.3599947819 0.6194276513 -1.2724174771 0 0.067615255 1.758221643 1.4814366152 0 -0.9158868357 1.7546845897 1.5522336343 0 3.3443158308 -0.2435225911 0.7401618177 0 3.3304215512 0.4995149168 0.0926476086 0 0.2283140734 1.9600466549 0.539361697 0 3.8026899311 -0.9757127184 0.3161766782 0 -2.6130198098 1.3764821998 1.2086472988 0 -2.7074767517 1.5211810965 0.2499543737 0 0.3458686501 1.5926855403 -1.3141148988 0 -0.5480067541 1.8134044974 -1.6335804177 0 -2.4501814065 1.5340146808 -1.6627843691 0 -2.5395908362 0.5628114031 -1.8259687161 0 -3.103880496 1.973902904 -2.2152877004 0 3.0810617924 1.8224482512 -1.0141145105 0 2.1496433363 1.9462300826 -1.2797107352 0 3.4292512592 2.6952410246 -0.8099737751 0 -2.484728582 -1.1550941883 -1.7282924484 0 -1.8936299009 -1.614988419 -2.334009909 0 -2.1386058048 -1.3672986258 -0.8449440096 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:.1508,-1.512,.563;-1.2313,-1.2965,.7972;.5311,-2.808,.7599;.4276,-1.106,-.7796;.9049,-.6124,1.5039;1.8875,-.5448,1.2685;.5327,.3597,1.569;-2.6178,.4174,1.3185;.36,.6194,-1.2724;.0676,1.7582,1.4814;-.9159,1.7547,1.5522;3.3443,-.2435,.7402;3.3304,.4995,.0926;.2283,1.96,.5394;3.8027,-.9757,.3162;-2.613,1.3765,1.2086;-2.7075,1.5212,.25;.3459,1.5927,-1.3141;-.548,1.8134,-1.6336;-2.4502,1.534,-1.6628;-2.5396,.5628,-1.826;-3.1039,1.9739,-2.2153;3.0811,1.8224,-1.0141;2.1496,1.9462,-1.2797;3.4293,2.6952,-.81;-2.4847,-1.1551,-1.7283;-1.8936,-1.615,-2.334;-2.1386,-1.3673,-.8449; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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/ CONF35 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 56 954.4711435625 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) -0.0306765885 0.000000 1.418255 0.000000 1.364992 2.322110 0.000000 1.429636 2.296584 2.297336 0.000000 1.504417 2.351730 2.348193 2.384510 0.000000 2.109362 3.242532 2.687165 2.577018 1.012689 0.000000 2.158994 2.539725 3.269469 2.770441 1.043015 1.656527 0.000000 3.458125 2.265316 4.542155 3.999662 3.674826 4.607192 3.160935 0.000000 2.820501 3.238190 3.988385 1.795695 3.085870 3.185153 2.858515 3.952325 0.000000 3.397756 3.389161 4.646101 3.666816 2.514280 2.943017 1.476406 3.005938 2.994336 0.000000 3.575981 3.158973 4.851814 3.927578 2.986789 3.636934 2.011110 2.177007 3.300808 0.986053 0.000000 3.440751 4.695508 3.806748 3.400083 2.582666 1.578659 2.992694 6.026437 3.701531 3.910657 4.775104 0.000000 3.791718 4.952856 4.384219 3.429965 3.018494 2.134298 3.166482 6.073764 3.271271 3.762842 4.662293 0.985684 0.000000 3.472970 3.577943 4.782787 3.343640 2.829467 3.091757 1.927152 3.329721 2.257685 0.976761 1.541843 3.821715 3.457713 0.000000 3.699270 5.067035 3.775925 3.550877 3.152758 2.181854 3.747797 6.645898 4.113424 4.773155 5.589980 0.962275 1.565024 4.630838 0.000000 4.049563 3.036979 5.253303 4.400144 4.052016 4.893862 3.325525 0.965348 3.945584 2.721386 1.772385 6.191425 6.110566 2.976856 6.891346 0.000000 4.179463 3.227660 5.430534 4.217920 4.378830 5.140027 3.686134 1.538880 3.541208 3.045303 2.227162 6.322869 6.125746 2.982487 6.972886 0.974142 0.000000 3.633230 3.910498 4.868505 2.752317 3.621677 3.689935 3.141281 4.134634 0.974253 2.814238 3.135957 4.072149 3.475854 1.893185 4.604795 3.894367 3.431376 0.000000 4.046146 4.005822 5.315176 3.194374 4.223710 4.462647 3.679378 3.866212 1.542882 3.175747 3.207522 5.001577 4.443914 2.312111 5.523521 3.540260 2.880349 0.974571 0.000000 4.582272 3.943186 5.797501 4.003927 5.088423 5.632923 4.552041 3.187946 2.980930 4.034315 3.569187 6.519968 6.129201 3.493607 7.022351 2.880356 1.930009 2.818317 1.922805 0.000000 4.153316 3.471231 5.242006 3.561486 4.932960 5.513812 4.583244 3.148810 2.952494 4.377837 3.933094 6.469587 6.175932 3.899789 6.868797 3.142665 2.292622 3.106205 2.359535 0.988868 0.000000 5.519338 4.824610 6.703131 4.900868 6.049151 6.587491 5.491015 3.891872 3.836931 4.875518 4.362292 7.431749 6.992898 4.323402 7.925229 3.510155 2.537619 3.585834 2.626144 0.962333 1.568812 0.000000 4.710821 5.621781 5.575924 3.958721 4.123703 3.498407 3.912349 6.316018 2.986333 3.913152 4.750403 2.723054 1.742772 3.251214 3.181215 6.128794 5.932606 2.761172 3.681570 5.576613 5.817003 6.302322 0.000000 4.398851 5.124348 5.420596 3.539987 3.980562 3.573160 3.639633 5.640600 2.227846 3.463253 4.177807 3.209695 2.317453 2.645888 3.717145 5.403656 5.110006 1.838418 2.724001 4.634119 4.919468 5.336252 0.976424 0.000000 5.507604 6.343258 6.414824 4.843555 4.761014 4.146681 4.416386 6.803348 3.734058 4.174825 5.034371 3.323622 2.376069 3.550664 3.857923 6.505613 6.337294 3.313161 4.156266 6.053384 6.419235 6.721387 0.961601 1.555335 0.000000 3.510457 2.822956 4.244838 3.063374 4.715024 5.335732 4.719297 3.431255 3.383667 5.030331 4.657245 6.395466 6.314232 4.712426 6.613899 3.879556 3.335495 3.966625 3.545680 2.690128 1.721555 3.226629 6.352467 5.594358 7.116428 0.000000 3.547224 3.216273 4.107926 2.839637 4.854564 5.331111 5.002018 4.242167 3.346404 5.457349 5.235797 6.226357 6.136001 5.053690 6.315079 4.692210 4.144246 4.042859 3.749024 3.267494 2.327699 3.789320 6.189156 5.490162 7.016682 0.963221 0.000000 2.691579 1.877446 3.432006 2.580329 3.917914 4.620934 3.993199 2.845235 3.220686 4.477537 4.121684 5.817032 5.854428 4.311594 6.066345 3.459861 3.140976 3.892845 3.642640 3.030439 2.201936 3.738078 6.119480 5.436688 6.892495 0.972181 1.529275 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:-.3194,1.6438,.0135;1.0036,1.6408,.5243;-.777,2.8959,-.2796;-.3311,.8189,-1.1541;-1.1989,1.0129,1.0584;-2.1188,.7847,.7016;-.8092,.1475,1.4909;2.334,.3088,1.7843;-.1108,-.9602,-1.0501;-.2845,-1.16,1.9325;.6687,-1.0432,2.1563;-3.4424,.2006,.0698;-3.283,-.7014,-.2941;-.2628,-1.657,1.092;-3.8424,.72,-.6346;2.3849,-.6334,1.9884;2.6582,-1.0578,1.1552;-.0533,-1.893,-.7747;.8914,-2.1174,-.8578;2.7553,-1.6849,-.6675;2.837,-.8077,-1.1167;3.5147,-2.2111,-.9366;-2.7869,-2.2723,-.8627;-1.8187,-2.3849,-.9205;-3.134,-3.0678,-.4486;2.7017,.8434,-1.5851;2.2146,1.0365,-2.3933;2.1924,1.2849,-.8845; 0.6350951 0.4783031 0.3833645 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= 1.81D-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= 372 371 371 371 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.509666276232 -936.509666276 1 9.336401718908e+02 -4.129496897983e+03 1.304906592842e+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 7.4444 166.55 0.0219 0.000 56 57 0.68624 -936.236090539 2 Singlet-A 7.7437 160.11 0.0150 0.000 54 57 0.12705 55 57 0.65372 56 58 -0.10516 3 Singlet-A 7.9023 156.90 0.0577 0.000 51 57 -0.10855 52 57 0.64724 52 58 0.17666 52 59 -0.10117 4 Singlet-A 7.9349 156.25 0.0352 0.000 53 57 0.14638 54 57 0.58914 54 58 -0.24070 55 57 -0.15792 5 Singlet-A 8.0154 154.68 0.0445 0.000 53 57 0.57830 53 58 -0.31722 54 57 -0.13094 54 58 0.12802 6 Singlet-A 8.0842 153.37 0.0336 0.000 50 57 0.62870 50 58 0.15419 51 57 -0.12057 7 Singlet-A 8.1202 152.69 0.0869 0.000 50 57 0.16424 51 57 0.62300 52 57 0.10004 53 58 -0.10071 56 58 -0.11433 8 Singlet-A 8.2627 150.05 0.0008 0.000 51 57 0.12654 55 57 0.14915 56 58 0.65555 9 Singlet-A 8.5003 145.86 0.0042 0.000 51 57 0.10298 54 57 0.21067 54 58 0.25519 55 58 0.57448 10 Singlet-A 8.5517 144.98 0.0112 0.000 53 57 0.30587 53 58 0.43879 53 61 0.11432 54 57 -0.15778 54 58 -0.31046 55 58 0.22250 11 Singlet-A 8.5970 144.22 0.0075 0.000 51 57 0.14664 51 58 0.10062 53 57 0.18246 53 58 0.32886 54 57 0.16960 54 58 0.40645 55 58 -0.26557 12 Singlet-A 8.6872 142.72 0.0030 0.000 56 59 0.68332 56 61 -0.10387 13 Singlet-A 8.7168 142.24 0.0320 0.000 56 60 0.58709 56 61 0.30632 14 Singlet-A 8.8126 140.69 0.0087 0.000 51 58 0.59730 52 58 0.23046 53 58 -0.11989 54 58 -0.16399 15 Singlet-A 8.8707 139.77 0.0136 0.000 49 57 0.60194 52 58 -0.18834 55 59 0.20986 16 Singlet-A 8.8957 139.38 0.0042 0.000 48 57 -0.18431 49 57 0.21567 51 58 -0.22175 52 57 -0.19578 52 58 0.51987 52 59 -0.15603 17 Singlet-A 8.9569 138.42 0.0002 0.000 48 57 0.30208 49 57 -0.13776 50 57 -0.10472 50 58 0.15769 52 58 0.10585 52 59 -0.16403 54 59 0.15423 55 59 0.43691 56 61 0.15242 18 Singlet-A 8.9725 138.18 0.0063 0.000 48 57 0.52467 49 57 0.12164 52 59 -0.14786 54 59 -0.15081 55 59 -0.26692 56 61 -0.10291 19 Singlet-A 8.9958 137.82 0.0079 0.000 48 57 0.25960 50 57 0.15729 50 58 -0.31460 50 61 0.10595 52 58 0.16408 52 59 0.40420 52 61 -0.14209 20 Singlet-A 9.0535 136.95 0.0040 0.000 49 57 0.11286 50 58 0.15392 51 58 0.13857 51 59 0.11511 52 58 0.10849 52 59 0.13294 54 58 0.11603 54 59 0.38658 54 60 -0.14447 54 61 0.23459 55 59 -0.29504 PT8949.100S Fri May 5 12:08:58 2023 -24.66642 -24.66189 -24.64451 -19.17634 -19.16217 -19.15724 -19.15192 -19.15166 -19.15107 -19.13998 -19.13709 -6.87828 -1.21710 -1.17532 -1.16757 -1.07887 -1.05739 -1.04822 -1.04457 -1.03939 -1.03280 -1.03117 -1.01924 -0.60465 -0.59483 -0.58050 -0.57474 -0.56680 -0.56445 -0.55813 -0.55140 -0.54557 -0.53883 -0.51681 -0.50695 -0.46592 -0.45802 -0.44809 -0.43579 -0.43041 -0.42793 -0.41835 -0.41731 -0.40720 -0.40330 -0.39767 -0.38930 -0.38235 -0.37867 -0.35832 -0.35341 -0.35087 -0.34795 -0.34568 -0.33946 -0.32699 -0.02462 -0.00200 0.01556 0.02603 0.02893 0.05489 0.05824 0.07382 0.08553 0.09318 0.10040 0.11086 0.11932 0.12238 0.12799 0.13131 0.13785 0.14119 0.14900 0.15581 0.15924 0.16126 0.17181 0.17644 0.18410 0.19127 0.20116 0.20533 0.20692 0.20752 0.21636 0.21782 0.22649 0.23190 0.23433 0.23884 0.24182 0.25205 0.25693 0.25986 0.26577 0.26885 0.27266 0.28212 0.28364 0.29184 0.29813 0.31048 0.31328 0.31579 0.32890 0.33181 0.33501 0.34478 0.34698 0.36896 0.38655 0.40476 0.40994 0.41596 0.43144 0.43417 0.45382 0.47520 0.47824 0.48428 0.50159 0.50668 0.50913 0.52560 0.52636 0.52798 0.53882 0.54761 0.55750 0.56559 0.57803 0.58183 0.59719 0.60140 0.61985 0.62315 0.63275 0.65067 0.66644 0.67835 0.68635 0.76507 0.89863 0.90943 0.91837 0.93245 0.93815 0.95239 0.97095 0.98111 0.98436 0.99724 1.01240 1.01413 1.02508 1.03562 1.04298 1.04753 1.05519 1.06714 1.07860 1.08034 1.08735 1.09348 1.11627 1.12587 1.15798 1.17513 1.21952 1.23313 1.24341 1.25209 1.25737 1.27088 1.28601 1.29590 1.30985 1.31887 1.32196 1.33001 1.33498 1.36053 1.36255 1.37275 1.38206 1.38563 1.40051 1.40488 1.42595 1.43273 1.43732 1.45343 1.45610 1.47340 1.48049 1.49562 1.50345 1.51451 1.52854 1.54185 1.56861 1.57503 1.58248 1.59613 1.60992 1.61766 1.63994 1.64102 1.67344 1.68217 1.71061 1.72465 1.73229 1.74347 1.76824 1.77185 1.81786 1.83576 1.85453 1.96854 1.99419 2.00333 2.01112 2.02576 2.03609 2.04742 2.08566 2.13132 2.17398 2.19696 2.21960 2.23777 2.24245 2.26675 2.29719 2.30441 2.31896 2.32785 2.33602 2.38641 2.43535 2.47466 2.48785 2.49425 2.51961 2.53639 2.60455 2.64463 2.66347 2.66986 2.68827 2.71060 2.72894 2.76010 2.80333 2.81964 2.85007 2.91022 3.04316 3.07540 3.09010 3.09403 3.09647 3.10633 3.11838 3.12819 3.13333 3.13818 3.15131 3.15844 3.16199 3.18925 3.24002 3.28056 3.28653 3.29075 3.29351 3.30433 3.32083 3.33524 3.35439 3.43723 3.59162 3.65177 3.66994 3.69168 3.70213 3.72311 3.74171 3.76540 3.78537 3.79168 3.80015 3.81837 3.83299 3.84798 3.86038 3.87119 3.87661 3.88149 3.88285 3.89452 3.91617 3.92934 3.94398 3.96697 3.97414 4.07597 4.23373 4.25301 4.37908 4.63593 4.65906 4.95937 4.97048 4.98696 4.99107 5.00220 5.03415 5.06619 5.11054 5.33018 5.36066 5.36548 5.37058 5.39352 5.42642 5.48004 5.53622 5.59623 5.61151 5.62951 5.63170 5.65524 5.66976 5.68690 5.74872 6.31789 6.33811 6.37603 6.42023 6.44750 6.46756 6.51683 6.60986 6.65747 14.54896 49.85076 49.86531 49.87187 49.90289 49.90784 49.92462 49.93174 49.96521 66.83474 66.84167 66.84854 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 0.834573 -0.421956 -0.264035 -0.393033 -0.837037 0.515223 0.550476 0.267306 0.255061 -0.707563 0.391616 -0.655807 0.405598 0.330473 0.272286 -0.570977 0.345505 -0.681908 0.406877 -0.746048 0.399807 0.315101 -0.648478 0.368953 0.276285 -0.556321 0.263844 0.284178 -0.00000 0.6014 -3.9476 -3.2499 5.1485 -64.6962 -74.4119 -79.5488 -1.2458 -4.1202 2.1189 8.1894 -1.5263 -6.6632 -1.2458 -4.1202 2.1189 -11.8928 -59.2224 -34.2003 -0.7967 -28.4564 -33.2936 7.9633 19.9778 -5.6090 18.0714 -1674.0128 -1100.2711 -660.4624 -105.2516 12.5839 63.6333 7.8343 -59.8389 6.1322 -354.7341 -447.0751 -315.7156 22.7530 -26.8550 -6.1025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5096663 RMSD=3.328e-09 PG=C01 [X(B1F3H16O8)] 0 0.1508247717 -1.5119785632 0.5629525973 0 -1.2312563678 -1.2964652095 0.7971589487 0 0.5311061297 -2.8080484366 0.759906391 0 0.4276259486 -1.1059892263 -0.7795872385 0 0.9049089632 -0.6124401062 1.5039406038 0 1.8875307276 -0.5448040862 1.268526878 0 0.5326804739 0.3597170951 1.5690321836 0 -2.6177826418 0.4174177977 1.318510843 0 0.3599947819 0.6194276513 -1.2724174771 0 0.067615255 1.758221643 1.4814366152 0 -0.9158868357 1.7546845897 1.5522336343 0 3.3443158308 -0.2435225911 0.7401618177 0 3.3304215512 0.4995149168 0.0926476086 0 0.2283140734 1.9600466549 0.539361697 0 3.8026899311 -0.9757127184 0.3161766782 0 -2.6130198098 1.3764821998 1.2086472988 0 -2.7074767517 1.5211810965 0.2499543737 0 0.3458686501 1.5926855403 -1.3141148988 0 -0.5480067541 1.8134044974 -1.6335804177 0 -2.4501814065 1.5340146808 -1.6627843691 0 -2.5395908362 0.5628114031 -1.8259687161 0 -3.103880496 1.973902904 -2.2152877004 0 3.0810617924 1.8224482512 -1.0141145105 0 2.1496433363 1.9462300826 -1.2797107352 0 3.4292512592 2.6952410246 -0.8099737751 0 -2.484728582 -1.1550941883 -1.7282924484 0 -1.8936299009 -1.614988419 -2.334009909 0 -2.1386058048 -1.3672986258 -0.8449440096 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:.1508,-1.512,.563;-1.2313,-1.2965,.7972;.5311,-2.808,.7599;.4276,-1.106,-.7796;.9049,-.6124,1.5039;1.8875,-.5448,1.2685;.5327,.3597,1.569;-2.6178,.4174,1.3185;.36,.6194,-1.2724;.0676,1.7582,1.4814;-.9159,1.7547,1.5522;3.3443,-.2435,.7402;3.3304,.4995,.0926;.2283,1.96,.5394;3.8027,-.9757,.3162;-2.613,1.3765,1.2086;-2.7075,1.5212,.25;.3459,1.5927,-1.3141;-.548,1.8134,-1.6336;-2.4502,1.534,-1.6628;-2.5396,.5628,-1.826;-3.1039,1.9739,-2.2153;3.0811,1.8224,-1.0141;2.1496,1.9462,-1.2797;3.4293,2.6952,-.81;-2.4847,-1.1551,-1.7283;-1.8936,-1.615,-2.334;-2.1386,-1.3673,-.8449; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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/ CONF35 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 56 954.4711435625 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) -0.0306765885 0.000000 1.418255 0.000000 1.364992 2.322110 0.000000 1.429636 2.296584 2.297336 0.000000 1.504417 2.351730 2.348193 2.384510 0.000000 2.109362 3.242532 2.687165 2.577018 1.012689 0.000000 2.158994 2.539725 3.269469 2.770441 1.043015 1.656527 0.000000 3.458125 2.265316 4.542155 3.999662 3.674826 4.607192 3.160935 0.000000 2.820501 3.238190 3.988385 1.795695 3.085870 3.185153 2.858515 3.952325 0.000000 3.397756 3.389161 4.646101 3.666816 2.514280 2.943017 1.476406 3.005938 2.994336 0.000000 3.575981 3.158973 4.851814 3.927578 2.986789 3.636934 2.011110 2.177007 3.300808 0.986053 0.000000 3.440751 4.695508 3.806748 3.400083 2.582666 1.578659 2.992694 6.026437 3.701531 3.910657 4.775104 0.000000 3.791718 4.952856 4.384219 3.429965 3.018494 2.134298 3.166482 6.073764 3.271271 3.762842 4.662293 0.985684 0.000000 3.472970 3.577943 4.782787 3.343640 2.829467 3.091757 1.927152 3.329721 2.257685 0.976761 1.541843 3.821715 3.457713 0.000000 3.699270 5.067035 3.775925 3.550877 3.152758 2.181854 3.747797 6.645898 4.113424 4.773155 5.589980 0.962275 1.565024 4.630838 0.000000 4.049563 3.036979 5.253303 4.400144 4.052016 4.893862 3.325525 0.965348 3.945584 2.721386 1.772385 6.191425 6.110566 2.976856 6.891346 0.000000 4.179463 3.227660 5.430534 4.217920 4.378830 5.140027 3.686134 1.538880 3.541208 3.045303 2.227162 6.322869 6.125746 2.982487 6.972886 0.974142 0.000000 3.633230 3.910498 4.868505 2.752317 3.621677 3.689935 3.141281 4.134634 0.974253 2.814238 3.135957 4.072149 3.475854 1.893185 4.604795 3.894367 3.431376 0.000000 4.046146 4.005822 5.315176 3.194374 4.223710 4.462647 3.679378 3.866212 1.542882 3.175747 3.207522 5.001577 4.443914 2.312111 5.523521 3.540260 2.880349 0.974571 0.000000 4.582272 3.943186 5.797501 4.003927 5.088423 5.632923 4.552041 3.187946 2.980930 4.034315 3.569187 6.519968 6.129201 3.493607 7.022351 2.880356 1.930009 2.818317 1.922805 0.000000 4.153316 3.471231 5.242006 3.561486 4.932960 5.513812 4.583244 3.148810 2.952494 4.377837 3.933094 6.469587 6.175932 3.899789 6.868797 3.142665 2.292622 3.106205 2.359535 0.988868 0.000000 5.519338 4.824610 6.703131 4.900868 6.049151 6.587491 5.491015 3.891872 3.836931 4.875518 4.362292 7.431749 6.992898 4.323402 7.925229 3.510155 2.537619 3.585834 2.626144 0.962333 1.568812 0.000000 4.710821 5.621781 5.575924 3.958721 4.123703 3.498407 3.912349 6.316018 2.986333 3.913152 4.750403 2.723054 1.742772 3.251214 3.181215 6.128794 5.932606 2.761172 3.681570 5.576613 5.817003 6.302322 0.000000 4.398851 5.124348 5.420596 3.539987 3.980562 3.573160 3.639633 5.640600 2.227846 3.463253 4.177807 3.209695 2.317453 2.645888 3.717145 5.403656 5.110006 1.838418 2.724001 4.634119 4.919468 5.336252 0.976424 0.000000 5.507604 6.343258 6.414824 4.843555 4.761014 4.146681 4.416386 6.803348 3.734058 4.174825 5.034371 3.323622 2.376069 3.550664 3.857923 6.505613 6.337294 3.313161 4.156266 6.053384 6.419235 6.721387 0.961601 1.555335 0.000000 3.510457 2.822956 4.244838 3.063374 4.715024 5.335732 4.719297 3.431255 3.383667 5.030331 4.657245 6.395466 6.314232 4.712426 6.613899 3.879556 3.335495 3.966625 3.545680 2.690128 1.721555 3.226629 6.352467 5.594358 7.116428 0.000000 3.547224 3.216273 4.107926 2.839637 4.854564 5.331111 5.002018 4.242167 3.346404 5.457349 5.235797 6.226357 6.136001 5.053690 6.315079 4.692210 4.144246 4.042859 3.749024 3.267494 2.327699 3.789320 6.189156 5.490162 7.016682 0.963221 0.000000 2.691579 1.877446 3.432006 2.580329 3.917914 4.620934 3.993199 2.845235 3.220686 4.477537 4.121684 5.817032 5.854428 4.311594 6.066345 3.459861 3.140976 3.892845 3.642640 3.030439 2.201936 3.738078 6.119480 5.436688 6.892495 0.972181 1.529275 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:-.3194,1.6438,.0135;1.0036,1.6408,.5243;-.777,2.8959,-.2796;-.3311,.8189,-1.1541;-1.1989,1.0129,1.0584;-2.1188,.7847,.7016;-.8092,.1475,1.4909;2.334,.3088,1.7843;-.1108,-.9602,-1.0501;-.2845,-1.16,1.9325;.6687,-1.0432,2.1563;-3.4424,.2006,.0698;-3.283,-.7014,-.2941;-.2628,-1.657,1.092;-3.8424,.72,-.6346;2.3849,-.6334,1.9884;2.6582,-1.0578,1.1552;-.0533,-1.893,-.7747;.8914,-2.1174,-.8578;2.7553,-1.6849,-.6675;2.837,-.8077,-1.1167;3.5147,-2.2111,-.9366;-2.7869,-2.2723,-.8627;-1.8187,-2.3849,-.9205;-3.134,-3.0678,-.4486;2.7017,.8434,-1.5851;2.2146,1.0365,-2.3933;2.1924,1.2849,-.8845; 0.6350951 0.4783031 0.3833645 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= 3.29D-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 -936.516117016641 -936.557514021784 -0.041397005143 -936.557736360755 -0.000222338971 -936.558063491699 -0.000327130944 -936.558082605809 -0.000019114111 -936.558083835500 -0.000001229691 -936.558083931854 -0.000000096355 -936.558083944698 -0.000000012844 -936.558083944775 -0.000000000077 -936.558083944878 -0.000000000103 -936.558083945 10 9.335011664462e+02 -4.129778001025e+03 1.305278283660e+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. PT3639.900S Fri May 5 12:18:40 2023 -24.66236 -24.65744 -24.64158 -19.17275 -19.15926 -19.15457 -19.15117 -19.15091 -19.14835 -19.13835 -19.13588 -6.86615 -1.21114 -1.17006 -1.16266 -1.07490 -1.05356 -1.04571 -1.04145 -1.03581 -1.02980 -1.02867 -1.01619 -0.59963 -0.59080 -0.57680 -0.57152 -0.56462 -0.56045 -0.55475 -0.54856 -0.54272 -0.53446 -0.51195 -0.50258 -0.46358 -0.45561 -0.44679 -0.43317 -0.42770 -0.42580 -0.41632 -0.41546 -0.40559 -0.40177 -0.39602 -0.38759 -0.38011 -0.37673 -0.35608 -0.35195 -0.34894 -0.34752 -0.34521 -0.33811 -0.32640 -0.02365 -0.00203 0.01586 0.02528 0.02873 0.05444 0.05740 0.07239 0.08461 0.09137 0.09987 0.11086 0.11822 0.12070 0.12742 0.13037 0.13690 0.13981 0.14680 0.15374 0.15687 0.15909 0.16859 0.17473 0.18114 0.18764 0.19666 0.19984 0.20351 0.20591 0.21108 0.21329 0.22040 0.22552 0.23153 0.23487 0.23836 0.24972 0.25315 0.25521 0.26092 0.26394 0.26582 0.27244 0.27610 0.28057 0.29071 0.29739 0.30432 0.30817 0.32126 0.32311 0.32782 0.33276 0.33396 0.36191 0.36696 0.38439 0.39288 0.39926 0.40780 0.41730 0.42500 0.43246 0.44861 0.45393 0.46155 0.47029 0.47641 0.48632 0.49083 0.49625 0.50714 0.51318 0.52275 0.52355 0.52445 0.53280 0.53987 0.54778 0.55563 0.56609 0.57615 0.58005 0.59216 0.59900 0.60355 0.61381 0.62580 0.63042 0.63638 0.64275 0.65143 0.66318 0.67710 0.68667 0.69710 0.70283 0.70945 0.72348 0.72877 0.74603 0.77401 0.77689 0.78625 0.79816 0.80854 0.81206 0.82224 0.82832 0.83810 0.84997 0.86141 0.86566 0.87987 0.88373 0.89732 0.90002 0.91169 0.91851 0.92811 0.93845 0.94242 0.95531 0.96104 0.96777 0.97610 0.98040 0.98441 0.98985 0.99514 1.00439 1.01762 1.02178 1.02843 1.03609 1.04328 1.05481 1.05779 1.06226 1.07250 1.07726 1.08806 1.09720 1.10247 1.10521 1.11794 1.13051 1.13497 1.14182 1.14494 1.15447 1.16039 1.17034 1.18054 1.18373 1.20179 1.21678 1.21867 1.22975 1.23442 1.24359 1.25302 1.25833 1.27745 1.28673 1.29169 1.30525 1.30868 1.31621 1.32149 1.32916 1.33928 1.34300 1.35215 1.35914 1.36485 1.37745 1.38095 1.39123 1.39756 1.41519 1.41652 1.41826 1.43287 1.44629 1.45107 1.46515 1.47358 1.47743 1.48754 1.51167 1.51776 1.52105 1.53344 1.54038 1.54804 1.55513 1.57469 1.58153 1.59258 1.59591 1.60866 1.61051 1.63340 1.64746 1.66565 1.67329 1.68857 1.70561 1.72448 1.73720 1.75567 1.76657 1.76999 1.78385 1.79853 1.80328 1.82794 1.85043 1.86955 1.89694 1.90725 1.93544 1.96164 1.97468 1.99721 1.99858 2.06827 2.08242 2.09558 2.10087 2.12655 2.14972 2.15413 2.18544 2.20500 2.21646 2.23651 2.27045 2.27832 2.30420 2.33762 2.36058 2.40668 2.51987 2.58305 2.59610 2.66274 2.67481 2.69551 2.69916 2.71157 2.72727 2.73805 2.76230 2.76985 2.78675 2.78884 2.82883 2.84757 2.85639 2.87822 2.90386 2.97365 3.01766 3.03233 3.07919 3.08973 3.12815 3.14805 3.16139 3.16970 3.17339 3.19094 3.21805 3.22602 3.23680 3.26579 3.26604 3.29708 3.30959 3.33255 3.34711 3.35274 3.36102 3.37306 3.38814 3.39411 3.40362 3.40534 3.41375 3.42096 3.42728 3.44176 3.44325 3.46509 3.47585 3.48338 3.51012 3.51808 3.52114 3.52572 3.54673 3.55924 3.57374 3.62748 3.63395 3.65372 3.68978 3.75322 3.76312 3.79281 3.79794 3.80964 3.84853 3.89774 3.95573 3.99651 4.00788 4.02642 4.03574 4.06567 4.08360 4.10024 4.11470 4.12393 4.14964 4.17130 4.18312 4.19837 4.21163 4.23913 4.26000 4.27922 4.29081 4.29813 4.32141 4.34927 4.35886 4.38055 4.38396 4.39793 4.60219 4.60652 4.61386 4.62203 4.64189 4.65327 4.67381 4.69453 4.69687 4.70271 4.70706 4.72112 4.72810 4.76738 4.77377 4.77956 4.79851 4.80926 4.81128 4.81566 4.82825 4.83682 4.85753 4.88018 4.88664 4.92863 4.94445 4.95436 4.97764 5.00022 5.02399 5.03247 5.05759 5.06533 5.07334 5.08783 5.09229 5.10636 5.11929 5.12763 5.13428 5.15606 5.16931 5.18270 5.19453 5.21025 5.21937 5.22939 5.23478 5.24299 5.25007 5.26084 5.27009 5.27721 5.29476 5.31117 5.31914 5.32542 5.33995 5.35999 5.36827 5.38337 5.39088 5.40129 5.41709 5.42295 5.42865 5.44032 5.44863 5.46389 5.48517 5.49541 5.51916 5.54077 5.55157 5.56217 5.57305 5.57953 5.58700 5.59208 5.60376 5.61482 5.63076 5.65847 5.67422 5.68625 5.70267 5.71255 5.72507 5.74319 5.75953 5.76339 5.78036 5.78567 5.80977 5.83945 5.87124 5.87847 5.90873 6.10633 6.40447 6.49589 6.49910 6.52457 6.57029 6.58756 6.64183 6.64583 6.65245 6.66963 6.69399 6.71279 6.73139 6.74102 6.79479 6.80628 6.86708 6.88997 6.92575 6.93522 6.93876 6.95716 6.96351 6.97043 6.97873 6.99369 7.00083 7.01020 7.03203 7.04470 7.05352 7.06173 7.07026 7.09009 7.13660 7.13899 7.18578 7.24159 7.33478 7.38214 7.41439 7.46298 7.48627 7.65289 8.00486 8.06061 14.33521 14.35077 14.36149 14.36384 14.37402 14.37912 14.38184 14.38470 14.39355 14.39875 14.40964 14.41402 14.41636 14.42452 14.43017 14.43549 14.44041 14.44877 14.45714 14.46710 14.48067 14.48588 14.51014 14.57568 14.63617 14.64679 14.66068 14.66362 14.67485 14.68344 14.69234 14.76868 14.94607 15.02698 15.03389 15.05086 15.05765 15.06690 15.07776 15.10537 16.02196 19.34038 19.35395 19.35721 19.36960 19.38630 19.39788 19.39955 19.43562 19.45193 19.47503 19.48521 19.56226 19.57591 19.63030 19.65847 49.97813 49.99849 50.00102 50.00295 50.04073 50.05812 50.06287 50.11091 66.98842 67.05691 67.10640 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 1.133434 -0.368190 -0.435924 -0.405914 -1.067836 0.567774 0.635220 0.258309 0.279795 -0.728538 0.373512 -0.672493 0.448420 0.319618 0.231553 -0.567443 0.331682 -0.638697 0.344268 -0.698682 0.436134 0.272990 -0.622022 0.365602 0.237260 -0.564750 0.237298 0.297622 -0.00000 0.4782 -3.9114 -2.9942 4.9490 -63.8558 -74.0035 -78.4251 -1.1941 -3.9104 1.9954 8.2390 -1.9087 -6.3303 -1.1941 -3.9104 1.9954 -12.8687 -57.9488 -31.7273 -0.5151 -27.9090 -31.9724 7.9124 19.1806 -5.0650 16.9822 -1660.4713 -1098.8757 -651.8838 -101.4933 10.6036 61.0330 8.3134 -55.6697 3.6376 -354.0474 -440.0954 -313.6485 21.6277 -25.4420 -5.8387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5580839 RMSD=2.897e-09 Dipole=0.1486471,1.0858498,-1.6093362 Quadrupole=4.7374136,-2.6536431,-2.0837704,0.188956,4.4812557,-2.2920271 PG=C01 [X(B1F3H16O8)] 0 0.1508247717 -1.5119785632 0.5629525973 0 -1.2312563678 -1.2964652095 0.7971589487 0 0.5311061297 -2.8080484366 0.759906391 0 0.4276259486 -1.1059892263 -0.7795872385 0 0.9049089632 -0.6124401062 1.5039406038 0 1.8875307276 -0.5448040862 1.268526878 0 0.5326804739 0.3597170951 1.5690321836 0 -2.6177826418 0.4174177977 1.318510843 0 0.3599947819 0.6194276513 -1.2724174771 0 0.067615255 1.758221643 1.4814366152 0 -0.9158868357 1.7546845897 1.5522336343 0 3.3443158308 -0.2435225911 0.7401618177 0 3.3304215512 0.4995149168 0.0926476086 0 0.2283140734 1.9600466549 0.539361697 0 3.8026899311 -0.9757127184 0.3161766782 0 -2.6130198098 1.3764821998 1.2086472988 0 -2.7074767517 1.5211810965 0.2499543737 0 0.3458686501 1.5926855403 -1.3141148988 0 -0.5480067541 1.8134044974 -1.6335804177 0 -2.4501814065 1.5340146808 -1.6627843691 0 -2.5395908362 0.5628114031 -1.8259687161 0 -3.103880496 1.973902904 -2.2152877004 0 3.0810617924 1.8224482512 -1.0141145105 0 2.1496433363 1.9462300826 -1.2797107352 0 3.4292512592 2.6952410246 -0.8099737751 0 -2.484728582 -1.1550941883 -1.7282924484 0 -1.8936299009 -1.614988419 -2.334009909 0 -2.1386058048 -1.3672986258 -0.8449440096