Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 8h2O-BF3/ CONF33 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:.5131,-1.33,-.1621;.1626,-.533,-1.2569;-.4656,-2.3182,.0305;1.754,-1.903,-.3786;.5915,-.5029,1.0802;1.3086,.3097,1.0312;-.2913,-.1561,1.4411;.7189,4.0596,.3951;-2.1686,1.7245,-.7798;-1.6616,.4451,1.8801;-1.8104,1.2353,1.3275;2.1845,1.3339,.8818;1.7135,2.08,.4364;-2.3343,-.1911,1.5971;2.8923,1.0184,.2774;.7114,3.2955,-.1836;-.2183,3.0023,-.2239;-1.9363,2.4046,-.0861;-2.6335,3.063,-.1095;-2.5189,.4659,-1.7457;-1.6471,.1181,-1.9696;-2.9054,-.2219,-1.1797;3.9311,.0328,-.7566;4.6201,-.3794,-.2313;3.3125,-.6798,-.9568;-3.0485,-1.5034,.256;-2.1927,-1.9558,.1631;-3.7119,-2.187,.365; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084025/Gau-27796.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084025/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF33/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/ CONF33 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 27 6 7 12 10 16 18 20 11 14 18 13 15 16 23 17 18 19 21 22 26 24 25 27 28 1.3988 1.4041 1.3838 1.4946 1.7696 1.0848 1.0149 1.356 1.5594 0.9586 0.9989 1.6247 0.9756 0.9682 1.8388 0.9884 0.9827 1.6929 1.7663 0.9757 1.8241 0.9593 0.965 0.9711 1.9297 0.9594 0.9647 0.9725 0.9588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 8 8 13 9 9 9 11 11 17 9 9 21 20 15 15 24 22 22 27 3 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 22 23 23 23 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 18 13 15 15 23 13 17 17 11 17 19 17 19 19 21 22 22 26 24 25 25 27 28 28 26 109.4929 109.7665 110.3878 110.8028 108.1831 108.1856 123.1253 114.3081 116.0391 109.5864 106.6725 105.9522 105.1101 163.9114 108.1803 106.89 107.9673 164.3153 110.2766 105.7845 111.3131 96.7161 112.9359 106.3329 101.654 120.3293 117.2422 102.8521 106.7414 103.859 158.9985 109.9727 99.005 104.8737 99.9406 127.5348 106.7418 163.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 18 12 16 5 5 18 12 16 6 7 9 13 17 6 7 9 13 17 12 10 20 16 18 12 10 20 16 18 9 8 1 2 1 9 8 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.73 174.2411 177.8014 178.2444 182.974 176.2609 174.2899 171.7635 173.2401 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 15 15 8 8 8 13 13 13 11 11 17 17 19 19 7 14 10 10 10 6 13 12 12 9 21 20 20 15 22 28 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 10 10 11 11 11 12 12 15 15 20 20 22 22 23 26 26 3 3 3 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 11 11 18 18 18 15 15 23 23 22 22 26 26 24 27 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 8 17 8 17 9 11 19 9 11 19 21 22 21 22 21 22 18 18 9 17 19 23 23 24 25 26 26 27 28 25 3 3 -52.1041 -173.3192 68.2435 -59.0023 70.0537 -178.7891 -49.7331 61.1201 -169.824 -11.5247 -81.0186 29.8636 48.0738 158.956 83.858 -31.3071 -47.087 -162.2521 120.1602 4.831 -124.3999 120.271 167.9583 -90.1572 41.7733 -74.6443 27.2402 159.1708 -82.9781 24.9336 20.6138 128.5254 153.8916 -98.1967 45.2836 -66.9284 31.409 -83.738 144.7968 -6.9875 -123.1715 -87.6579 21.8611 -58.204 50.0637 -47.7037 -167.932 105.5949 54.397 -171.2861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 946.5063425672 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= 1.96D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 29 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00203 0.00335 0.00438 0.00632 0.00703 0.00710 0.00940 0.01084 0.01260 0.01308 0.01482 0.01666 0.02090 0.02417 0.02728 0.02824 0.03327 0.03720 0.03828 0.04041 0.04094 0.04242 0.04426 0.04912 0.05133 0.05374 0.05701 0.05721 0.06266 0.06464 0.06914 0.07461 0.07674 0.08393 0.08757 0.09140 0.09512 0.09895 0.10268 0.10559 0.11047 0.11424 0.11708 0.12698 0.12883 0.13744 0.14723 0.14941 0.15597 0.16086 0.17910 0.18557 0.19511 0.20827 0.23771 0.27237 0.33724 0.35175 0.41210 0.42925 0.43677 0.47708 0.48185 0.49001 0.50841 0.51012 0.51678 0.52940 0.53341 0.54077 0.54603 0.55078 0.55651 0.55699 0.55900 0.56738 1.13401 -3.66186207e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.66530 2.66171 2.63133 2.83506 3.35657 1.99980 1.91152 2.69653 3.00326 1.81647 1.88812 3.12762 1.84469 1.83841 3.54417 1.85720 1.85337 3.31224 3.39291 1.84898 3.44809 1.81854 1.83495 1.83809 3.67300 1.81724 1.83521 1.84517 1.81806 1.91284 1.91853 1.91512 1.95412 1.87638 1.88602 2.16765 1.98639 1.99622 1.91634 1.92816 1.87269 1.84017 2.81141 1.91482 1.86900 1.89916 2.78294 2.08431 1.85984 2.03086 1.62928 1.94591 1.86317 1.75884 2.16311 2.05749 1.84936 1.91967 1.80675 2.73483 2.14054 1.76826 1.85145 1.78972 2.23380 1.86844 2.76630 3.11373 3.12014 2.97123 3.06483 3.03387 3.19177 3.07269 3.04121 2.96201 3.09855 -0.80700 -2.94066 1.27364 -1.02622 1.19611 -3.10540 -0.88307 1.06555 -2.99531 -0.35694 -1.55798 0.42399 0.67185 2.65382 1.57475 -0.47027 -0.67117 -2.71619 2.28081 0.06148 -1.97309 2.09076 2.73616 -1.85477 0.55142 -1.19302 0.49925 2.90544 -1.35909 0.54745 0.39109 2.29763 2.73387 -1.64277 0.87465 -1.14323 0.47419 -1.49153 2.44280 -0.13517 -2.20375 -1.88100 0.17189 -1.13442 0.83527 -0.89581 -3.05490 2.01212 0.98370 -2.91361 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00005 0.00001 0.00003 0.00001 -0.00010 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00008 0.00002 0.00002 -0.00014 -0.00027 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00019 0.00008 0.00005 -0.00007 -0.00008 -0.00014 0.00005 0.00018 0.00001 -0.00017 -0.00004 0.00026 -0.00006 -0.00000 -0.00007 -0.00009 -0.00007 0.00000 0.00006 -0.00017 0.00020 -0.00009 0.00009 0.00002 -0.00009 -0.00003 0.00003 -0.00002 -0.00005 0.00011 0.00000 0.00023 -0.00014 -0.00009 -0.00006 0.00026 -0.00002 0.00002 0.00000 0.00012 -0.00002 -0.00010 -0.00000 0.00001 -0.00004 -0.00018 -0.00016 -0.00016 -0.00014 -0.00020 -0.00019 -0.00014 0.00014 0.00009 0.00021 0.00016 -0.00055 -0.00039 -0.00057 -0.00041 0.00034 0.00051 0.00023 0.00040 -0.00017 -0.00026 -0.00031 -0.00037 -0.00046 -0.00050 0.00000 0.00002 0.00004 0.00006 0.00022 0.00023 0.00037 0.00054 -0.00029 -0.00020 -0.00041 0.00064 0.00075 -0.00036 -0.00038 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00023 0.00033 0.00000 -0.00000 -0.00000 0.00005 -0.00011 0.00001 0.00004 -0.00003 -0.00011 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00010 -0.00001 -0.00000 0.00002 0.00003 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00009 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00007 -0.00001 0.00000 -0.00003 0.00005 -0.00012 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00010 -0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00008 -0.00001 -0.00001 -0.00000 -0.00005 0.00007 -0.00005 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00005 -0.00017 -0.00014 -0.00004 0.00008 -0.00002 0.00014 -0.00005 -0.00006 -0.00007 -0.00006 -0.00000 -0.00005 0.00000 -0.00005 0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00021 0.00015 0.00022 0.00017 0.00018 0.00001 0.00014 -0.00003 -0.00011 -0.00018 -0.00014 -0.00001 -0.00008 -0.00004 0.00005 0.00005 0.00007 0.00007 0.00013 0.00013 -0.00012 0.00001 0.00000 0.00003 -0.00008 -0.00004 -0.00010 -0.00016 -0.00018 -0.00007 -0.00008 0.00002 -0.00004 -0.00004 0.00001 0.00007 0.00007 -0.00003 -0.00003 -0.00000 -0.00010 0.00004 0.00005 -0.00012 -0.00015 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00018 0.00001 0.00002 -0.00012 -0.00024 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00027 0.00007 0.00005 -0.00010 -0.00004 -0.00026 0.00004 0.00020 0.00005 -0.00017 -0.00003 0.00022 -0.00003 -0.00002 0.00002 -0.00014 -0.00009 -0.00002 0.00010 -0.00022 0.00027 -0.00010 0.00009 0.00001 -0.00013 0.00004 -0.00003 -0.00004 -0.00002 0.00013 0.00001 0.00026 -0.00011 -0.00009 -0.00000 0.00009 -0.00016 -0.00002 0.00008 0.00010 0.00012 -0.00015 -0.00006 -0.00005 -0.00010 -0.00018 -0.00022 -0.00016 -0.00019 -0.00020 -0.00023 -0.00011 0.00016 0.00007 0.00021 0.00012 -0.00034 -0.00024 -0.00035 -0.00024 0.00052 0.00052 0.00037 0.00037 -0.00028 -0.00044 -0.00045 -0.00037 -0.00054 -0.00054 0.00005 0.00007 0.00012 0.00013 0.00035 0.00036 0.00025 0.00054 -0.00028 -0.00017 -0.00049 0.00060 0.00064 -0.00052 -0.00057 -0.00003 -0.00009 0.00002 -0.00007 -0.00004 0.00024 0.00040 2.66536 2.66168 2.63129 2.83506 3.35647 1.99984 1.91157 2.69640 3.00311 1.81647 1.88813 3.12763 1.84470 1.83841 3.54399 1.85721 1.85339 3.31213 3.39266 1.84899 3.44803 1.81854 1.83495 1.83809 3.67288 1.81725 1.83522 1.84517 1.81806 1.91284 1.91852 1.91508 1.95414 1.87639 1.88605 2.16738 1.98646 1.99627 1.91625 1.92812 1.87244 1.84021 2.81161 1.91487 1.86883 1.89913 2.78316 2.08428 1.85982 2.03088 1.62914 1.94582 1.86315 1.75894 2.16289 2.05776 1.84927 1.91976 1.80676 2.73469 2.14058 1.76823 1.85142 1.78969 2.23393 1.86845 2.76656 3.11362 3.12005 2.97123 3.06492 3.03371 3.19175 3.07277 3.04131 2.96214 3.09840 -0.80706 -2.94072 1.27354 -1.02640 1.19590 -3.10556 -0.88326 1.06535 -2.99554 -0.35706 -1.55782 0.42406 0.67206 2.65395 1.57441 -0.47050 -0.67152 -2.71643 2.28133 0.06200 -1.97272 2.09112 2.73588 -1.85520 0.55098 -1.19339 0.49871 2.90489 -1.35904 0.54752 0.39121 2.29776 2.73422 -1.64241 0.87491 -1.14269 0.47391 -1.49170 2.44231 -0.13457 -2.20310 -1.88152 0.17132 -1.13445 0.83518 -0.89579 -3.05497 2.01208 0.98395 -2.91321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001378 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.830905e-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 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 27 6 7 12 10 16 18 20 11 14 18 13 15 16 23 17 18 19 21 22 26 24 25 27 28 1.4104 1.4085 1.3924 1.5002 1.7762 1.0582 1.0115 1.4269 1.5893 0.9612 0.9992 1.6551 0.9762 0.9728 1.8755 0.9828 0.9808 1.7528 1.7954 0.9784 1.8246 0.9623 0.971 0.9727 1.9437 0.9616 0.9712 0.9764 0.9621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 8 8 13 9 9 9 11 11 17 9 9 21 20 15 15 24 22 22 27 3 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 22 23 23 23 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 18 13 15 15 23 13 17 17 11 17 19 17 19 19 21 22 22 26 24 25 25 27 28 28 26 109.5979 109.9238 109.7283 111.9628 107.5087 108.0608 124.1973 113.8119 114.3751 109.7983 110.4753 107.2975 105.4337 161.082 109.7108 107.0859 108.8136 159.4505 119.4223 106.5609 116.3597 93.3508 111.4927 106.7517 100.7742 123.937 117.8854 105.9607 109.9892 103.5191 156.694 122.6437 101.3138 106.0804 102.5432 127.9871 107.0537 158.497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 18 12 16 5 5 18 12 6 7 9 13 17 6 7 9 13 12 10 20 16 18 12 10 20 16 9 8 1 2 1 9 8 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.4034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7708 170.2392 175.6019 173.8278 182.8749 176.0521 174.2484 169.7108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 15 15 8 8 8 13 13 13 11 11 17 17 19 19 7 14 10 10 10 6 13 12 12 9 21 20 20 15 22 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 10 10 11 11 11 12 12 15 15 20 20 22 22 23 26 3 3 3 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 11 11 18 18 18 15 15 23 23 22 22 26 26 24 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 8 17 8 17 9 11 19 9 11 19 21 22 21 22 21 22 18 18 9 17 19 23 23 24 25 26 26 27 28 25 3 -46.2378 -168.4876 72.9742 -58.7979 68.5322 -177.9265 -50.5963 61.0513 -171.6185 -20.4514 -89.2657 24.2928 38.4944 152.0529 90.2266 -26.9442 -38.4552 -155.626 130.681 3.5223 -113.0497 119.7916 156.7702 -106.2702 31.5941 -68.3547 28.6048 166.4692 -77.8702 31.3667 22.4078 131.6447 156.6395 -94.1236 50.114 -65.5024 27.1693 -85.4582 139.962 -7.7444 -126.2654 -107.7732 9.8484 -64.9977 47.8574 -51.326 -175.0326 115.2858 56.3619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0296473553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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0.000000 1.392437 2.294915 2.321604 0.000000 1.500249 2.380872 2.346516 2.341991 0.000000 2.156989 2.673097 3.296874 2.648570 1.058246 0.000000 2.127571 2.728832 2.562129 3.245702 1.011532 1.693584 0.000000 5.675236 5.156687 6.737078 6.345666 4.841670 4.082318 4.663015 0.000000 4.276411 3.448207 4.644245 5.519801 4.093568 4.198913 3.501919 3.913626 0.000000 3.461601 3.718896 3.483641 4.731979 2.599188 3.120077 1.589255 4.784583 2.949185 0.000000 3.868437 3.788785 4.082998 5.153145 3.065685 3.342904 2.136350 4.096409 2.175966 0.976167 0.000000 3.351059 3.506593 4.631673 3.521540 2.484220 1.426941 2.989141 3.315010 4.693463 4.167950 4.137803 0.000000 3.764528 3.584524 5.017058 4.153140 2.956163 1.986957 3.216914 2.377278 4.112597 4.103624 3.843908 0.982786 0.000000 3.511993 3.723226 3.184633 4.854598 3.024238 3.736899 2.095607 5.549211 3.005013 0.972844 1.550735 4.899814 4.852754 0.000000 3.395613 3.480195 4.771740 3.226755 2.914682 1.954587 3.616482 3.892902 5.212762 4.927420 4.917194 0.980762 1.596699 5.563925 0.000000 4.785109 4.204785 5.868481 5.474743 4.079346 3.357283 3.961958 0.961233 3.288389 4.238554 3.596877 2.723879 1.752763 4.941678 3.257102 0.000000 4.627889 3.979858 5.535253 5.533082 3.966672 3.470704 3.641847 1.554822 2.379823 3.617055 2.850660 3.231131 2.356361 4.240656 3.839048 0.978441 0.000000 4.686688 4.027186 5.154442 5.898544 4.181824 4.143415 3.515225 3.248572 0.999152 2.816766 1.875492 4.480900 3.819343 3.135574 5.133108 2.798814 1.824650 0.000000 5.618731 4.915717 6.004606 6.847713 5.121498 5.085390 4.405422 3.634099 1.574371 3.500659 2.541409 5.356180 4.634759 3.735735 6.018942 3.385557 2.428563 0.962328 0.000000 3.791378 2.790685 3.895713 5.005738 4.188322 4.539394 3.783189 5.242795 1.655066 3.543327 3.151164 5.271662 4.887493 3.215622 5.574421 4.456362 3.709442 2.642544 3.135910 0.000000 3.036974 1.883796 3.342767 4.148013 3.629373 3.940486 3.445777 5.104741 2.136805 3.630736 3.365037 4.663528 4.374273 3.411569 4.843063 4.223804 3.644743 3.028000 3.705638 0.971012 0.000000 3.697430 2.992172 3.458963 4.988672 4.116510 4.674055 3.619804 5.873883 2.187685 3.238350 3.059847 5.618983 5.358809 2.673295 5.971255 5.096961 4.324987 3.073928 3.553651 0.972675 1.526611 0.000000 3.600405 3.673476 4.931083 2.808583 3.792253 3.169840 4.694960 5.462489 6.275751 6.158339 6.245675 2.735553 3.290911 6.606962 1.795449 4.753828 5.281739 6.428616 7.333595 6.206028 5.313596 6.587709 0.000000 4.305263 4.542979 5.561960 3.310055 4.459437 3.854238 5.406745 6.199040 7.213995 6.918438 7.067195 3.375442 4.025637 7.384054 2.451748 5.560613 6.145540 7.337415 8.245281 7.141531 6.241715 7.486811 0.961642 0.000000 2.845297 3.077218 4.096225 1.890391 3.305581 2.938901 4.256135 5.834961 6.045427 5.766239 5.957634 2.968915 3.586332 6.104247 2.202480 5.037783 5.406401 6.302839 7.237319 5.781210 4.860470 6.054785 0.971151 1.544424 0.000000 3.576147 3.617755 2.708435 4.861960 3.881007 4.760667 3.298683 6.899261 3.611820 2.840229 3.226057 6.019812 6.024187 1.934306 6.449723 6.150450 5.433393 4.201148 4.732403 2.862958 3.068727 1.943666 7.055944 7.840596 6.373757 0.000000 2.819780 3.085018 1.776220 4.014344 3.338211 4.290374 2.974066 6.951262 3.995686 3.006150 3.530208 5.614836 5.754121 2.265793 5.948612 6.141221 5.544760 4.591698 5.259660 3.145586 3.042300 2.357026 6.388450 7.122700 5.638399 0.976423 0.000000 4.366187 4.476273 3.303244 5.571414 4.723755 5.650980 4.151903 7.823456 4.433373 3.608200 4.035571 6.944527 6.975897 2.651020 7.367266 7.093428 6.352538 5.022362 5.456389 3.614320 3.893158 2.646749 7.909162 8.665256 7.181623 0.962074 1.558838 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:.6445,-1.4385,.007;.2957,-.7383,-1.1666;-.3007,-2.454,.2499;1.9359,-1.946,-.1094;.6157,-.5049,1.1811;1.2696,.3217,1.0858;-.3087,-.1829,1.4358;.5199,4.2326,.1866;-2.1961,1.6293,-.8916;-1.7844,.3316,1.7245;-1.9676,1.1454,1.2175;2.1465,1.4279,.8773;1.6577,2.161,.442;-2.3977,-.3364,1.3724;2.8587,1.1218,.2764;.518,3.3416,-.174;-.4181,3.0602,-.2174;-2.1005,2.354,-.2105;-2.8413,2.9547,-.3388;-2.2436,.2386,-1.7877;-1.3245,-.0674,-1.8548;-2.682,-.4677,-1.2825;3.8635,.0068,-.7087;4.7558,-.2476,-.4561;3.3329,-.806,-.6772;-2.9147,-1.7509,.1586;-2.0596,-2.2223,.163;-3.6037,-2.4156,.2542; 0.6195019 0.4953618 0.3442696 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.99D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -1.25258598e+00 8.57806529e-01 4.87417725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001624256 -0.000774664 0.003435797 -0.004489685 0.006396638 -0.005611360 -0.006932092 -0.002967464 0.002226522 0.009085161 -0.000621117 -0.001128794 -0.000058842 0.001286601 0.002351611 -0.002887946 -0.003478617 -0.000432612 0.002965011 -0.001589160 -0.001677644 -0.000158800 0.003770085 0.001361965 -0.001358937 -0.000104114 -0.001289759 0.000618583 0.000012471 0.001748014 -0.001015610 0.002028961 -0.000830573 0.002009848 0.002270676 -0.000027535 0.000797967 -0.000009279 -0.000036234 -0.003212458 -0.001694423 -0.001007818 0.000956552 0.000581901 -0.000607425 0.002337322 -0.001845859 -0.000830229 -0.003438059 -0.000201782 -0.000160226 0.003052985 -0.000211889 0.002075699 -0.002235898 0.002591776 -0.000215430 -0.001026692 0.001920941 -0.000215048 0.004603319 -0.002227003 -0.001174824 -0.001604909 -0.002610556 0.001379887 -0.000640099 0.004168365 0.000570800 0.003432969 -0.001766223 0.000964566 -0.003803504 -0.004874121 -0.000945480 0.000007619 0.005260490 0.000392652 0.003935219 -0.003153198 -0.000632886 -0.002563280 -0.002159435 0.000316359 0.009085161 0.002624693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514283358726 -936.514283709508 -0.000000350782 -936.514283707647 0.000000001861 -936.514283715167 -0.000000007520 -936.514283715267 -0.000000000100 -936.514283715295 -0.000000000028 -936.514283715 6 9.336462271892e+02 -4.108936116756e+03 1.294962469740e+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) PT18150.800S Fri May 5 10:27:45 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 0.877582 -0.371270 -0.387111 -0.365093 -0.903578 0.556094 0.534680 0.264237 0.421648 -0.662150 0.368181 -0.764471 0.437839 0.325367 0.404931 -0.645576 0.389046 -0.775004 0.301049 -0.563374 0.278756 0.335717 -0.563381 0.262367 0.302721 -0.674377 0.292067 0.323105 -0.00000 -24.65764 -24.65092 -24.64973 -19.16646 -19.16448 -19.15526 -19.14113 -19.13930 -19.13859 -19.13655 -19.13009 -6.87312 -1.21120 -1.17043 -1.16398 -1.06689 -1.05628 -1.04762 -1.03378 -1.02829 -1.02778 -1.02108 -1.01210 -0.59994 -0.58892 -0.58240 -0.57071 -0.55847 -0.55376 -0.55129 -0.54947 -0.54577 -0.52968 -0.51233 -0.50613 -0.45591 -0.44651 -0.43968 -0.43403 -0.42690 -0.41891 -0.41310 -0.40728 -0.40293 -0.40170 -0.38761 -0.38139 -0.37709 -0.36868 -0.36009 -0.35303 -0.33954 -0.33671 -0.33237 -0.33213 -0.32923 -0.01794 0.00240 0.01206 0.03720 0.04372 0.05253 0.05975 0.08341 0.08888 0.09304 0.09964 0.10503 0.11967 0.13169 0.13546 0.14146 0.14618 0.14709 0.15449 0.16075 0.16374 0.16866 0.17437 0.18517 0.19063 0.19712 0.19817 0.19965 0.21104 0.21196 0.22216 0.22441 0.23108 0.23546 0.23956 0.24320 0.25323 0.25863 0.26271 0.26877 0.27303 0.27768 0.28848 0.28927 0.29504 0.29765 0.29932 0.30826 0.31345 0.31644 0.32921 0.34665 0.35074 0.35790 0.37134 0.37412 0.38061 0.39035 0.39580 0.41555 0.43280 0.43939 0.44846 0.47370 0.48068 0.48233 0.48852 0.50103 0.51823 0.52086 0.52824 0.53239 0.54809 0.55010 0.56407 0.56532 0.58360 0.59170 0.59645 0.61388 0.62572 0.63477 0.64801 0.66198 0.66417 0.67800 0.68832 0.77879 0.91763 0.93397 0.94063 0.94836 0.95937 0.96124 0.97324 0.98632 0.99696 0.99819 1.00995 1.01967 1.02240 1.03833 1.04357 1.04997 1.06073 1.06295 1.06507 1.07591 1.08312 1.09738 1.10561 1.12177 1.13839 1.17327 1.23079 1.24000 1.24600 1.25599 1.26606 1.27436 1.27946 1.28986 1.31507 1.32057 1.33025 1.33476 1.34490 1.35471 1.36555 1.37536 1.38256 1.38697 1.38783 1.40197 1.40913 1.41745 1.44493 1.44624 1.45746 1.46451 1.48433 1.48686 1.49605 1.52580 1.53458 1.54252 1.55487 1.56041 1.57418 1.58561 1.60376 1.61770 1.63377 1.65227 1.68251 1.68981 1.70595 1.72155 1.73524 1.74127 1.78073 1.79587 1.81443 1.84008 1.89612 1.95543 1.99920 2.00497 2.01130 2.02040 2.02769 2.08889 2.10565 2.13763 2.20284 2.20559 2.22695 2.23655 2.25160 2.27260 2.28154 2.31401 2.33532 2.35400 2.36534 2.38689 2.40408 2.42314 2.46869 2.47937 2.50609 2.52222 2.61772 2.64390 2.65783 2.66787 2.66886 2.71491 2.74068 2.75807 2.78135 2.83028 2.86589 2.88512 3.04628 3.07062 3.08882 3.10258 3.11037 3.11366 3.12310 3.12646 3.13896 3.14525 3.16605 3.17110 3.18238 3.21342 3.25565 3.27817 3.28766 3.29749 3.30200 3.31125 3.31947 3.32238 3.34577 3.45503 3.63127 3.65059 3.67675 3.70213 3.70480 3.71778 3.73757 3.78463 3.79416 3.80146 3.80932 3.81781 3.83562 3.84085 3.87773 3.88046 3.88491 3.89447 3.90104 3.90565 3.91822 3.92316 3.93139 3.95678 3.97193 4.08223 4.23818 4.25827 4.38881 4.65784 4.66473 4.95901 4.96275 4.97045 4.98805 5.00696 5.01240 5.05234 5.09465 5.32561 5.36333 5.37188 5.39014 5.41135 5.44158 5.45082 5.54235 5.62483 5.63011 5.63681 5.64832 5.66318 5.68600 5.69511 5.81867 6.31057 6.33674 6.37471 6.43197 6.43637 6.46846 6.49910 6.64639 6.70078 14.54859 49.86598 49.87026 49.87839 49.88159 49.91232 49.92297 49.93721 49.96056 66.82773 66.84498 66.85364 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 0.872897 -0.381190 -0.374416 -0.343285 -0.882369 0.552289 0.535513 0.274833 0.412843 -0.655529 0.352842 -0.746557 0.430791 0.327377 0.393986 -0.669502 0.389933 -0.751996 0.300524 -0.564072 0.277957 0.323058 -0.593823 0.274313 0.299638 -0.677801 0.295903 0.325842 -0.00000 -1.28955465e+00 7.87646972e-01 2.52908710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2777 2.0020 0.6428 3.8942 -51.8249 -60.2939 -87.1325 0.5986 -0.5175 1.4077 14.5922 6.1232 -20.7154 0.5986 -0.5175 1.4077 13.6199 64.8651 -4.9573 -51.6267 -28.4948 5.7721 4.8761 -10.5448 6.6392 7.0530 -1258.0223 -1032.7909 -528.2507 -22.1960 -20.9474 19.9723 41.0969 -7.5289 -0.4366 -388.7855 -474.9224 -323.8248 -14.5719 2.5788 -5.0285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5142837 6.523E-9 8.795E-6 10.8234617,4.4080726,-15.2315343,0.2207853,-1.2269732,1.8470982 C01 [X(B1F3H16O8)] -1.2400394 0.8373415 0.3293375 0.000000294 -0.000017861 -0.000015396 -0.000003627 0.000006625 -0.000004719 -0.000004949 -0.000010860 -0.000000118 0.000002149 0.000002173 0.000000877 0.000013083 -0.000001566 0.000013101 0.000009292 0.000008055 -0.000003589 -0.000030125 0.000007172 0.000004917 -0.000003518 0.000007351 0.000002548 0.000001838 -0.000006542 -0.000001006 0.000015176 0.000012754 0.000014971 -0.000007538 0.000004209 -0.000013538 -0.000010885 -0.000001568 -0.000001198 0.000006800 0.000003118 0.000003752 0.000003557 -0.000013282 -0.000008673 -0.000003095 -0.000004669 -0.000001259 0.000008546 -0.000017933 0.000000598 -0.000010536 0.000005141 -0.000003168 0.000017398 0.000015968 0.000010354 -0.000012000 -0.000005017 0.000003405 0.000000998 0.000001285 -0.000003088 0.000007392 -0.000000786 0.000000716 -0.000013141 -0.000004278 0.000004566 0.000006795 0.000014997 -0.000000525 0.000003606 -0.000005923 -0.000002851 -0.000009352 -0.000007856 0.000003642 -0.000005137 0.000001474 -0.000007406 0.000019007 0.000010574 0.000000723 -0.000002027 -0.000002757 0.000002363 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:.5424,-1.4023,-.0755;.1881,-.6402,-1.2081;-.4425,-2.3807,.1626;1.8027,-1.9656,-.2579;.5997,-.5159,1.1336;1.2895,.2818,1.0463;-.2986,-.1608,1.4338;.7015,4.2566,.3247;-2.174,1.8303,-.7529;-1.7366,.4114,1.7952;-1.8971,1.2526,1.3266;2.2118,1.3525,.8486;1.7448,2.1247,.4594;-2.3936,-.2121,1.4403;2.8871,1.0371,.211;.6437,3.3818,-.0694;-.306,3.1472,-.0895;-2.0197,2.522,-.0485;-2.7342,3.1618,-.1269;-2.3202,.4803,-1.699;-1.42,.1339,-1.811;-2.775,-.2239,-1.2056;3.8017,-.0843,-.8518;4.6887,-.3907,-.6415;3.2334,-.8716,-.832;-3.0205,-1.5511,.193;-2.1899,-2.0623,.1484;-3.7376,-2.1854,.2881; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 8h2O-BF3/ CONF33 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:.5424,-1.4023,-.0755;.1881,-.6402,-1.2081;-.4425,-2.3807,.1626;1.8027,-1.9656,-.2579;.5997,-.5159,1.1336;1.2895,.2818,1.0463;-.2986,-.1608,1.4338;.7015,4.2566,.3247;-2.174,1.8303,-.7529;-1.7366,.4114,1.7952;-1.8971,1.2526,1.3266;2.2118,1.3525,.8486;1.7448,2.1247,.4594;-2.3936,-.2121,1.4403;2.8871,1.0371,.211;.6437,3.3818,-.0694;-.306,3.1472,-.0895;-2.0197,2.522,-.0485;-2.7342,3.1618,-.1269;-2.3202,.4803,-1.699;-1.42,.1339,-1.811;-2.775,-.2239,-1.2056;3.8017,-.0843,-.8518;4.6887,-.3907,-.6415;3.2334,-.8716,-.832;-3.0205,-1.5511,.193;-2.1899,-2.0623,.1484;-3.7376,-2.1854,.2881; Optimization 8h2O-BF3/ CONF33 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/CONF33/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 27 6 7 12 10 16 18 20 11 14 18 13 15 16 23 17 18 19 21 22 26 24 25 27 28 1.4104 1.4085 1.3924 1.5002 1.7762 1.0582 1.0115 1.4269 1.5893 0.9612 0.9992 1.6551 0.9762 0.9728 1.8755 0.9828 0.9808 1.7528 1.7954 0.9784 1.8246 0.9623 0.971 0.9727 1.9437 0.9616 0.9712 0.9764 0.9621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 8 8 13 9 9 9 11 11 17 9 9 21 20 15 15 24 22 22 27 3 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 22 23 23 23 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 18 13 15 15 23 13 17 17 11 17 19 17 19 19 21 22 22 26 24 25 25 27 28 28 26 109.5979 109.9238 109.7283 111.9628 107.5087 108.0608 124.1973 113.8119 114.3751 109.7983 110.4753 107.2975 105.4337 161.082 109.7108 107.0859 108.8136 159.4505 119.4223 106.5609 116.3597 93.3508 111.4927 106.7517 100.7742 123.937 117.8854 105.9607 109.9892 103.5191 156.694 122.6437 101.3138 106.0804 102.5432 127.9871 107.0537 158.497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 18 12 16 5 5 18 12 16 6 7 9 13 17 6 7 9 13 17 12 10 20 16 18 12 10 20 16 18 9 8 1 2 1 9 8 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7708 170.2392 175.6019 173.8278 182.8749 176.0521 174.2484 169.7108 177.5337 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 15 15 8 8 8 13 13 13 11 11 17 17 19 19 7 14 10 10 10 6 13 12 12 9 21 20 20 15 22 28 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 10 10 11 11 11 12 12 15 15 20 20 22 22 23 26 26 3 3 3 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 11 11 18 18 18 15 15 23 23 22 22 26 26 24 27 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 8 17 8 17 9 11 19 9 11 19 21 22 21 22 21 22 18 18 9 17 19 23 23 24 25 26 26 27 28 25 3 3 -46.2378 -168.4876 72.9742 -58.7979 68.5322 -177.9265 -50.5963 61.0513 -171.6185 -20.4514 -89.2657 24.2928 38.4944 152.0529 90.2266 -26.9442 -38.4552 -155.626 130.681 3.5223 -113.0497 119.7916 156.7702 -106.2702 31.5941 -68.3547 28.6048 166.4692 -77.8702 31.3667 22.4078 131.6447 156.6395 -94.1236 50.114 -65.5024 27.1693 -85.4582 139.962 -7.7444 -126.2654 -107.7732 9.8484 -64.9977 47.8574 -51.326 -175.0326 115.2858 56.3619 -166.9373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00028 0.00048 0.00053 0.00063 0.00100 0.00160 0.00261 0.00272 0.00396 0.00424 0.00492 0.00572 0.00604 0.00641 0.00762 0.00843 0.00886 0.00995 0.01104 0.01216 0.01244 0.01289 0.01445 0.01529 0.01578 0.01675 0.01786 0.01858 0.01928 0.02044 0.02167 0.02257 0.02505 0.02530 0.02857 0.03060 0.03315 0.03437 0.03798 0.04218 0.04427 0.05385 0.05571 0.06272 0.06620 0.07080 0.07182 0.07992 0.08216 0.08781 0.09665 0.10725 0.11448 0.13334 0.15604 0.18647 0.23076 0.26171 0.26949 0.27946 0.33602 0.36449 0.39282 0.42474 0.45547 0.46620 0.47415 0.47740 0.48455 0.49184 0.49741 0.49821 0.50346 0.53893 0.54123 0.54184 0.54276 0.61718 Angle between quadratic step and forces= 74.82 degrees. 1 2 3 0.00081492 0.00000109 0.00000000 0.00000120 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.66530 2.66171 2.63133 2.83506 3.35657 1.99980 1.91152 2.69653 3.00326 1.81647 1.88812 3.12762 1.84469 1.83841 3.54417 1.85720 1.85337 3.31224 3.39291 1.84898 3.44809 1.81854 1.83495 1.83809 3.67300 1.81724 1.83521 1.84517 1.81806 1.91284 1.91853 1.91512 1.95412 1.87638 1.88602 2.16765 1.98639 1.99622 1.91634 1.92816 1.87269 1.84017 2.81141 1.91482 1.86900 1.89916 2.78294 2.08431 1.85984 2.03086 1.62928 1.94591 1.86317 1.75884 2.16311 2.05749 1.84936 1.91967 1.80675 2.73483 2.14054 1.76826 1.85145 1.78972 2.23380 1.86844 2.76630 3.11373 3.12014 2.97123 3.06483 3.03387 3.19177 3.07269 3.04121 2.96201 3.09855 -0.80700 -2.94066 1.27364 -1.02622 1.19611 -3.10540 -0.88307 1.06555 -2.99531 -0.35694 -1.55798 0.42399 0.67185 2.65382 1.57475 -0.47027 -0.67117 -2.71619 2.28081 0.06148 -1.97309 2.09076 2.73616 -1.85477 0.55142 -1.19302 0.49925 2.90544 -1.35909 0.54745 0.39109 2.29763 2.73387 -1.64277 0.87465 -1.14323 0.47419 -1.49153 2.44280 -0.13517 -2.20375 -1.88100 0.17189 -1.13442 0.83527 -0.89581 -3.05490 2.01212 0.98370 -2.91361 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00003 -0.00097 0.00008 0.00016 -0.00018 -0.00058 0.00001 0.00002 0.00009 0.00006 0.00004 -0.00078 -0.00002 -0.00000 -0.00007 -0.00004 0.00000 -0.00021 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00006 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00005 -0.00000 -0.00121 -0.00007 0.00006 -0.00015 0.00003 -0.00058 -0.00002 0.00078 0.00009 0.00005 -0.00003 0.00009 0.00090 0.00002 0.00078 -0.00022 -0.00028 -0.00002 0.00013 -0.00123 0.00127 -0.00002 0.00017 -0.00002 -0.00088 0.00072 -0.00033 -0.00001 0.00020 0.00057 -0.00005 0.00134 -0.00005 -0.00002 -0.00005 -0.00051 -0.00082 -0.00012 0.00012 0.00000 0.00034 -0.00002 0.00025 0.00025 0.00024 -0.00055 -0.00077 -0.00052 -0.00074 -0.00051 -0.00072 -0.00140 0.00050 0.00020 0.00038 0.00008 -0.00003 -0.00009 0.00007 0.00001 0.00309 0.00108 0.00300 0.00099 -0.00309 -0.00345 -0.00397 -0.00098 -0.00134 -0.00186 0.00049 0.00052 0.00053 0.00056 0.00199 0.00202 -0.00018 0.00050 0.00005 0.00037 -0.00058 0.00086 0.00074 -0.00092 -0.00081 -0.00104 -0.00101 0.00136 0.00076 -0.00001 0.00138 0.00220 0.00003 0.00004 -0.00001 0.00003 -0.00097 0.00008 0.00016 -0.00018 -0.00058 0.00001 0.00002 0.00009 0.00006 0.00004 -0.00078 -0.00002 -0.00000 -0.00007 -0.00004 0.00000 -0.00021 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00006 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00005 -0.00000 -0.00121 -0.00007 0.00006 -0.00015 0.00003 -0.00058 -0.00002 0.00078 0.00009 0.00005 -0.00003 0.00009 0.00089 0.00002 0.00078 -0.00022 -0.00028 -0.00002 0.00013 -0.00123 0.00128 -0.00002 0.00017 -0.00002 -0.00088 0.00072 -0.00033 -0.00001 0.00020 0.00057 -0.00005 0.00134 -0.00005 -0.00002 -0.00005 -0.00051 -0.00082 -0.00012 0.00012 0.00000 0.00034 -0.00002 0.00025 0.00025 0.00024 -0.00055 -0.00077 -0.00052 -0.00074 -0.00051 -0.00072 -0.00140 0.00050 0.00020 0.00038 0.00008 -0.00003 -0.00009 0.00007 0.00001 0.00310 0.00108 0.00300 0.00099 -0.00309 -0.00345 -0.00397 -0.00098 -0.00134 -0.00186 0.00049 0.00052 0.00053 0.00056 0.00199 0.00202 -0.00018 0.00050 0.00005 0.00037 -0.00058 0.00086 0.00074 -0.00092 -0.00081 -0.00104 -0.00101 0.00136 0.00076 -0.00001 0.00138 0.00220 2.66533 2.66175 2.63132 2.83509 3.35560 1.99987 1.91167 2.69635 3.00268 1.81647 1.88815 3.12771 1.84474 1.83845 3.54338 1.85718 1.85337 3.31218 3.39287 1.84899 3.44788 1.81855 1.83496 1.83810 3.67301 1.81725 1.83524 1.84523 1.81806 1.91280 1.91857 1.91511 1.95408 1.87644 1.88601 2.16644 1.98633 1.99628 1.91620 1.92818 1.87211 1.84015 2.81219 1.91491 1.86906 1.89912 2.78303 2.08521 1.85986 2.03164 1.62905 1.94564 1.86315 1.75897 2.16188 2.05876 1.84934 1.91984 1.80673 2.73395 2.14126 1.76792 1.85144 1.78992 2.23437 1.86839 2.76764 3.11368 3.12012 2.97119 3.06432 3.03305 3.19165 3.07281 3.04121 2.96236 3.09853 -0.80676 -2.94041 1.27388 -1.02677 1.19535 -3.10593 -0.88381 1.06504 -2.99603 -0.35834 -1.55748 0.42419 0.67223 2.65391 1.57472 -0.47035 -0.67110 -2.71617 2.28391 0.06256 -1.97009 2.09175 2.73307 -1.85822 0.54745 -1.19399 0.49790 2.90358 -1.35860 0.54797 0.39162 2.29819 2.73587 -1.64075 0.87447 -1.14274 0.47424 -1.49116 2.44222 -0.13431 -2.20301 -1.88192 0.17108 -1.13547 0.83426 -0.89445 -3.05414 2.01211 0.98508 -2.91141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.005557 0.000815 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.361031e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.8425596504 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) -0.0294235384 0.000000 1.410414 0.000000 1.408516 2.303445 0.000000 1.392437 2.294915 2.321604 0.000000 1.500249 2.380872 2.346516 2.341991 0.000000 2.156989 2.673097 3.296874 2.648570 1.058246 0.000000 2.127571 2.728832 2.562129 3.245702 1.011532 1.693584 0.000000 5.675236 5.156687 6.737078 6.345666 4.841670 4.082318 4.663015 0.000000 4.276411 3.448207 4.644245 5.519801 4.093568 4.198913 3.501919 3.913626 0.000000 3.461601 3.718896 3.483641 4.731979 2.599188 3.120077 1.589255 4.784583 2.949185 0.000000 3.868437 3.788785 4.082998 5.153145 3.065685 3.342904 2.136350 4.096409 2.175966 0.976167 0.000000 3.351059 3.506593 4.631673 3.521540 2.484220 1.426941 2.989141 3.315010 4.693463 4.167950 4.137803 0.000000 3.764528 3.584524 5.017058 4.153140 2.956163 1.986957 3.216914 2.377278 4.112597 4.103624 3.843908 0.982786 0.000000 3.511993 3.723226 3.184633 4.854598 3.024238 3.736899 2.095607 5.549211 3.005013 0.972844 1.550735 4.899814 4.852754 0.000000 3.395613 3.480195 4.771740 3.226755 2.914682 1.954587 3.616482 3.892902 5.212762 4.927420 4.917194 0.980762 1.596699 5.563925 0.000000 4.785109 4.204785 5.868481 5.474743 4.079346 3.357283 3.961958 0.961233 3.288389 4.238554 3.596877 2.723879 1.752763 4.941678 3.257102 0.000000 4.627889 3.979858 5.535253 5.533082 3.966672 3.470704 3.641847 1.554822 2.379823 3.617055 2.850660 3.231131 2.356361 4.240656 3.839048 0.978441 0.000000 4.686688 4.027186 5.154442 5.898544 4.181824 4.143415 3.515225 3.248572 0.999152 2.816766 1.875492 4.480900 3.819343 3.135574 5.133108 2.798814 1.824650 0.000000 5.618731 4.915717 6.004606 6.847713 5.121498 5.085390 4.405422 3.634099 1.574371 3.500659 2.541409 5.356180 4.634759 3.735735 6.018942 3.385557 2.428563 0.962328 0.000000 3.791378 2.790685 3.895713 5.005738 4.188322 4.539394 3.783189 5.242795 1.655066 3.543327 3.151164 5.271662 4.887493 3.215622 5.574421 4.456362 3.709442 2.642544 3.135910 0.000000 3.036974 1.883796 3.342767 4.148013 3.629373 3.940486 3.445777 5.104741 2.136805 3.630736 3.365037 4.663528 4.374273 3.411569 4.843063 4.223804 3.644743 3.028000 3.705638 0.971012 0.000000 3.697430 2.992172 3.458963 4.988672 4.116510 4.674055 3.619804 5.873883 2.187685 3.238350 3.059847 5.618983 5.358809 2.673295 5.971255 5.096961 4.324987 3.073928 3.553651 0.972675 1.526611 0.000000 3.600405 3.673476 4.931083 2.808583 3.792253 3.169840 4.694960 5.462489 6.275751 6.158339 6.245675 2.735553 3.290911 6.606962 1.795449 4.753828 5.281739 6.428616 7.333595 6.206028 5.313596 6.587709 0.000000 4.305263 4.542979 5.561960 3.310055 4.459437 3.854238 5.406745 6.199040 7.213995 6.918438 7.067195 3.375442 4.025637 7.384054 2.451748 5.560613 6.145540 7.337415 8.245281 7.141531 6.241715 7.486811 0.961642 0.000000 2.845297 3.077218 4.096225 1.890391 3.305581 2.938901 4.256135 5.834961 6.045427 5.766239 5.957634 2.968915 3.586332 6.104247 2.202480 5.037783 5.406401 6.302839 7.237319 5.781210 4.860470 6.054785 0.971151 1.544424 0.000000 3.576147 3.617755 2.708435 4.861960 3.881007 4.760667 3.298683 6.899261 3.611820 2.840229 3.226057 6.019812 6.024187 1.934306 6.449723 6.150450 5.433393 4.201148 4.732403 2.862958 3.068727 1.943666 7.055944 7.840596 6.373757 0.000000 2.819780 3.085018 1.776220 4.014344 3.338211 4.290374 2.974066 6.951262 3.995686 3.006150 3.530208 5.614836 5.754121 2.265793 5.948612 6.141221 5.544760 4.591698 5.259660 3.145586 3.042300 2.357026 6.388450 7.122700 5.638399 0.976423 0.000000 4.366187 4.476273 3.303244 5.571414 4.723755 5.650980 4.151903 7.823456 4.433373 3.608200 4.035571 6.944527 6.975897 2.651020 7.367266 7.093428 6.352538 5.022362 5.456389 3.614320 3.893158 2.646749 7.909162 8.665256 7.181623 0.962074 1.558838 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:.6445,-1.4385,.007;.2957,-.7383,-1.1666;-.3007,-2.454,.2499;1.9359,-1.946,-.1094;.6157,-.5049,1.1811;1.2696,.3217,1.0858;-.3087,-.1829,1.4358;.5199,4.2326,.1866;-2.1961,1.6293,-.8916;-1.7844,.3316,1.7245;-1.9676,1.1454,1.2175;2.1465,1.4279,.8773;1.6577,2.161,.442;-2.3977,-.3364,1.3724;2.8587,1.1218,.2764;.518,3.3416,-.174;-.4181,3.0602,-.2174;-2.1005,2.354,-.2105;-2.8413,2.9547,-.3388;-2.2436,.2386,-1.7877;-1.3245,-.0674,-1.8548;-2.682,-.4677,-1.2825;3.8635,.0068,-.7087;4.7558,-.2476,-.4561;3.3329,-.806,-.6772;-2.9147,-1.7509,.1586;-2.0596,-2.2223,.163;-3.6037,-2.4156,.2542; 0.6195019 0.4953618 0.3442696 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= 1.99D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514283715260 -936.514283715 1 9.336462239594e+02 -4.108936098123e+03 1.294962454336e+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= 850000000 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 81.81% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.07D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.57D+00 2.47D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.25D-02 1.61D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.15D-04 9.99D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.12D-07 2.88D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.76D-10 8.72D-07. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-13 2.56D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.15D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.835 1.234 87.725 -0.942 0.277 72.407 105.507 0.794 102.251 -0.913 -0.239 88.485 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7046.900S Fri May 5 10:42:27 2023 -24.65764 -24.65092 -24.64973 -19.16646 -19.16448 -19.15526 -19.14113 -19.13930 -19.13859 -19.13655 -19.13009 -6.87312 -1.21120 -1.17043 -1.16398 -1.06689 -1.05628 -1.04762 -1.03378 -1.02829 -1.02778 -1.02108 -1.01210 -0.59994 -0.58892 -0.58240 -0.57071 -0.55847 -0.55376 -0.55129 -0.54947 -0.54577 -0.52968 -0.51233 -0.50613 -0.45591 -0.44651 -0.43968 -0.43403 -0.42690 -0.41891 -0.41310 -0.40728 -0.40293 -0.40170 -0.38761 -0.38139 -0.37709 -0.36868 -0.36009 -0.35303 -0.33954 -0.33671 -0.33237 -0.33213 -0.32923 -0.01794 0.00240 0.01206 0.03720 0.04372 0.05253 0.05975 0.08341 0.08888 0.09304 0.09964 0.10503 0.11967 0.13169 0.13546 0.14146 0.14618 0.14709 0.15449 0.16075 0.16374 0.16866 0.17437 0.18517 0.19063 0.19712 0.19817 0.19965 0.21104 0.21196 0.22216 0.22441 0.23108 0.23546 0.23956 0.24320 0.25323 0.25863 0.26271 0.26877 0.27303 0.27768 0.28848 0.28927 0.29504 0.29765 0.29932 0.30826 0.31345 0.31644 0.32921 0.34665 0.35074 0.35790 0.37134 0.37412 0.38061 0.39035 0.39580 0.41555 0.43280 0.43939 0.44846 0.47370 0.48068 0.48233 0.48852 0.50103 0.51823 0.52086 0.52823 0.53239 0.54809 0.55010 0.56407 0.56532 0.58360 0.59170 0.59645 0.61388 0.62572 0.63477 0.64801 0.66198 0.66417 0.67800 0.68832 0.77879 0.91763 0.93397 0.94063 0.94836 0.95937 0.96124 0.97324 0.98632 0.99696 0.99819 1.00995 1.01967 1.02240 1.03833 1.04357 1.04997 1.06073 1.06295 1.06507 1.07591 1.08312 1.09738 1.10561 1.12177 1.13839 1.17327 1.23079 1.24000 1.24600 1.25599 1.26606 1.27436 1.27946 1.28986 1.31507 1.32057 1.33025 1.33476 1.34490 1.35471 1.36555 1.37536 1.38256 1.38697 1.38783 1.40197 1.40913 1.41745 1.44493 1.44624 1.45746 1.46451 1.48433 1.48686 1.49605 1.52580 1.53458 1.54252 1.55487 1.56041 1.57418 1.58561 1.60376 1.61770 1.63377 1.65227 1.68251 1.68981 1.70595 1.72155 1.73524 1.74127 1.78073 1.79587 1.81443 1.84008 1.89612 1.95543 1.99920 2.00497 2.01130 2.02040 2.02769 2.08889 2.10565 2.13763 2.20284 2.20559 2.22695 2.23655 2.25160 2.27260 2.28154 2.31401 2.33532 2.35400 2.36534 2.38689 2.40408 2.42314 2.46869 2.47937 2.50609 2.52222 2.61772 2.64390 2.65783 2.66787 2.66886 2.71491 2.74068 2.75807 2.78135 2.83028 2.86589 2.88512 3.04628 3.07062 3.08882 3.10258 3.11037 3.11366 3.12310 3.12646 3.13896 3.14525 3.16605 3.17110 3.18238 3.21342 3.25565 3.27817 3.28766 3.29749 3.30200 3.31125 3.31947 3.32238 3.34577 3.45503 3.63127 3.65059 3.67675 3.70213 3.70480 3.71778 3.73757 3.78463 3.79416 3.80146 3.80932 3.81781 3.83562 3.84085 3.87773 3.88046 3.88491 3.89447 3.90104 3.90565 3.91822 3.92316 3.93139 3.95678 3.97193 4.08223 4.23818 4.25827 4.38881 4.65784 4.66473 4.95901 4.96275 4.97045 4.98805 5.00696 5.01240 5.05234 5.09465 5.32561 5.36333 5.37188 5.39014 5.41135 5.44158 5.45082 5.54235 5.62483 5.63011 5.63681 5.64832 5.66318 5.68600 5.69511 5.81867 6.31057 6.33674 6.37471 6.43197 6.43637 6.46846 6.49910 6.64639 6.70078 14.54859 49.86598 49.87026 49.87839 49.88159 49.91232 49.92297 49.93721 49.96056 66.82773 66.84498 66.85364 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 0.872897 -0.381190 -0.374416 -0.343285 -0.882369 0.552289 0.535513 0.274833 0.412843 -0.655529 0.352842 -0.746557 0.430791 0.327377 0.393986 -0.669502 0.389933 -0.751996 0.300524 -0.564072 0.277957 0.323058 -0.593823 0.274313 0.299638 -0.677801 0.295903 0.325842 -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 0.872897 -0.381190 -0.374416 -0.343285 0.205433 0.024691 0.078220 -0.004736 -0.038629 0.036943 -0.019872 -0.056057 0.00000 -1.28955479e+00 7.87647286e-01 2.52908992e-01 9.28346419e+01 1.23406683e+00 8.77247875e+01 -9.41849774e-01 2.77054491e-01 7.24065559e+01 -0.0011 -0.0011 -0.0010 2.1313 3.6755 4.4142 26.1775 39.1288 50.4942 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 26.1747 39.1242 50.4938 60.9159 68.1809 79.7292 86.3107 97.8519 111.0848 143.1608 158.6701 162.4797 179.2104 187.1588 196.9685 204.5643 211.7705 219.3267 228.4269 257.4977 271.7861 288.9800 298.7922 314.1110 347.5616 360.6975 368.7586 381.7069 412.8075 428.7818 476.0622 500.0605 506.4957 508.6567 516.8435 540.6890 567.1631 625.6754 651.4372 662.7356 695.5087 715.0264 740.4943 750.7882 803.9746 889.0396 893.3983 962.2057 1018.8023 1038.7425 1047.0129 1089.8394 1230.4883 1362.6356 1630.9717 1635.6476 1648.4043 1664.2051 1673.3693 1693.2564 1719.7579 1807.9472 2193.5027 2940.3033 3156.4688 3462.3350 3515.0680 3558.3689 3601.3552 3610.1240 3663.7935 3695.4010 3708.8559 3741.3458 3872.2025 3883.4573 3889.1511 3891.2088 5.7241 5.6241 5.7777 10.9115 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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/ CONF33 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 56 943.8425596504 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) -0.0294235384 0.000000 1.410414 0.000000 1.408516 2.303445 0.000000 1.392437 2.294915 2.321604 0.000000 1.500249 2.380872 2.346516 2.341991 0.000000 2.156989 2.673097 3.296874 2.648570 1.058246 0.000000 2.127571 2.728832 2.562129 3.245702 1.011532 1.693584 0.000000 5.675236 5.156687 6.737078 6.345666 4.841670 4.082318 4.663015 0.000000 4.276411 3.448207 4.644245 5.519801 4.093568 4.198913 3.501919 3.913626 0.000000 3.461601 3.718896 3.483641 4.731979 2.599188 3.120077 1.589255 4.784583 2.949185 0.000000 3.868437 3.788785 4.082998 5.153145 3.065685 3.342904 2.136350 4.096409 2.175966 0.976167 0.000000 3.351059 3.506593 4.631673 3.521540 2.484220 1.426941 2.989141 3.315010 4.693463 4.167950 4.137803 0.000000 3.764528 3.584524 5.017058 4.153140 2.956163 1.986957 3.216914 2.377278 4.112597 4.103624 3.843908 0.982786 0.000000 3.511993 3.723226 3.184633 4.854598 3.024238 3.736899 2.095607 5.549211 3.005013 0.972844 1.550735 4.899814 4.852754 0.000000 3.395613 3.480195 4.771740 3.226755 2.914682 1.954587 3.616482 3.892902 5.212762 4.927420 4.917194 0.980762 1.596699 5.563925 0.000000 4.785109 4.204785 5.868481 5.474743 4.079346 3.357283 3.961958 0.961233 3.288389 4.238554 3.596877 2.723879 1.752763 4.941678 3.257102 0.000000 4.627889 3.979858 5.535253 5.533082 3.966672 3.470704 3.641847 1.554822 2.379823 3.617055 2.850660 3.231131 2.356361 4.240656 3.839048 0.978441 0.000000 4.686688 4.027186 5.154442 5.898544 4.181824 4.143415 3.515225 3.248572 0.999152 2.816766 1.875492 4.480900 3.819343 3.135574 5.133108 2.798814 1.824650 0.000000 5.618731 4.915717 6.004606 6.847713 5.121498 5.085390 4.405422 3.634099 1.574371 3.500659 2.541409 5.356180 4.634759 3.735735 6.018942 3.385557 2.428563 0.962328 0.000000 3.791378 2.790685 3.895713 5.005738 4.188322 4.539394 3.783189 5.242795 1.655066 3.543327 3.151164 5.271662 4.887493 3.215622 5.574421 4.456362 3.709442 2.642544 3.135910 0.000000 3.036974 1.883796 3.342767 4.148013 3.629373 3.940486 3.445777 5.104741 2.136805 3.630736 3.365037 4.663528 4.374273 3.411569 4.843063 4.223804 3.644743 3.028000 3.705638 0.971012 0.000000 3.697430 2.992172 3.458963 4.988672 4.116510 4.674055 3.619804 5.873883 2.187685 3.238350 3.059847 5.618983 5.358809 2.673295 5.971255 5.096961 4.324987 3.073928 3.553651 0.972675 1.526611 0.000000 3.600405 3.673476 4.931083 2.808583 3.792253 3.169840 4.694960 5.462489 6.275751 6.158339 6.245675 2.735553 3.290911 6.606962 1.795449 4.753828 5.281739 6.428616 7.333595 6.206028 5.313596 6.587709 0.000000 4.305263 4.542979 5.561960 3.310055 4.459437 3.854238 5.406745 6.199040 7.213995 6.918438 7.067195 3.375442 4.025637 7.384054 2.451748 5.560613 6.145540 7.337415 8.245281 7.141531 6.241715 7.486811 0.961642 0.000000 2.845297 3.077218 4.096225 1.890391 3.305581 2.938901 4.256135 5.834961 6.045427 5.766239 5.957634 2.968915 3.586332 6.104247 2.202480 5.037783 5.406401 6.302839 7.237319 5.781210 4.860470 6.054785 0.971151 1.544424 0.000000 3.576147 3.617755 2.708435 4.861960 3.881007 4.760667 3.298683 6.899261 3.611820 2.840229 3.226057 6.019812 6.024187 1.934306 6.449723 6.150450 5.433393 4.201148 4.732403 2.862958 3.068727 1.943666 7.055944 7.840596 6.373757 0.000000 2.819780 3.085018 1.776220 4.014344 3.338211 4.290374 2.974066 6.951262 3.995686 3.006150 3.530208 5.614836 5.754121 2.265793 5.948612 6.141221 5.544760 4.591698 5.259660 3.145586 3.042300 2.357026 6.388450 7.122700 5.638399 0.976423 0.000000 4.366187 4.476273 3.303244 5.571414 4.723755 5.650980 4.151903 7.823456 4.433373 3.608200 4.035571 6.944527 6.975897 2.651020 7.367266 7.093428 6.352538 5.022362 5.456389 3.614320 3.893158 2.646749 7.909162 8.665256 7.181623 0.962074 1.558838 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:.6445,-1.4385,.007;.2957,-.7383,-1.1666;-.3007,-2.454,.2499;1.9359,-1.946,-.1094;.6157,-.5049,1.1811;1.2696,.3217,1.0858;-.3087,-.1829,1.4358;.5199,4.2326,.1866;-2.1961,1.6293,-.8916;-1.7844,.3316,1.7245;-1.9676,1.1454,1.2175;2.1465,1.4279,.8773;1.6577,2.161,.442;-2.3977,-.3364,1.3724;2.8587,1.1218,.2764;.518,3.3416,-.174;-.4181,3.0602,-.2174;-2.1005,2.354,-.2105;-2.8413,2.9547,-.3388;-2.2436,.2386,-1.7877;-1.3245,-.0674,-1.8548;-2.682,-.4677,-1.2825;3.8635,.0068,-.7087;4.7558,-.2476,-.4561;3.3329,-.806,-.6772;-2.9147,-1.7509,.1586;-2.0596,-2.2223,.163;-3.6037,-2.4156,.2542; 0.6195019 0.4953618 0.3442696 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= 1.99D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514283715264 -936.514283715 1 9.336462290207e+02 -4.108936102684e+03 1.294962453836e+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. PT70.900S Fri May 5 10:42:36 2023 -24.65764 -24.65092 -24.64973 -19.16646 -19.16448 -19.15526 -19.14113 -19.13930 -19.13859 -19.13655 -19.13009 -6.87312 -1.21120 -1.17043 -1.16398 -1.06689 -1.05628 -1.04762 -1.03378 -1.02829 -1.02778 -1.02108 -1.01210 -0.59994 -0.58892 -0.58240 -0.57071 -0.55847 -0.55376 -0.55129 -0.54947 -0.54577 -0.52968 -0.51233 -0.50613 -0.45591 -0.44651 -0.43968 -0.43403 -0.42690 -0.41891 -0.41310 -0.40728 -0.40293 -0.40170 -0.38761 -0.38139 -0.37709 -0.36868 -0.36009 -0.35303 -0.33954 -0.33671 -0.33237 -0.33213 -0.32923 -0.01794 0.00240 0.01206 0.03720 0.04372 0.05253 0.05975 0.08341 0.08888 0.09304 0.09964 0.10503 0.11967 0.13169 0.13546 0.14146 0.14618 0.14709 0.15449 0.16075 0.16374 0.16866 0.17437 0.18517 0.19063 0.19712 0.19817 0.19965 0.21104 0.21196 0.22216 0.22441 0.23108 0.23546 0.23956 0.24320 0.25323 0.25863 0.26271 0.26877 0.27303 0.27768 0.28848 0.28927 0.29504 0.29765 0.29932 0.30826 0.31345 0.31644 0.32921 0.34665 0.35074 0.35790 0.37134 0.37412 0.38061 0.39035 0.39580 0.41555 0.43280 0.43939 0.44846 0.47370 0.48068 0.48233 0.48852 0.50103 0.51823 0.52086 0.52824 0.53239 0.54809 0.55010 0.56407 0.56532 0.58360 0.59170 0.59645 0.61388 0.62572 0.63477 0.64801 0.66198 0.66417 0.67800 0.68832 0.77879 0.91763 0.93397 0.94063 0.94836 0.95937 0.96124 0.97324 0.98632 0.99696 0.99819 1.00995 1.01967 1.02240 1.03833 1.04357 1.04997 1.06073 1.06295 1.06507 1.07591 1.08312 1.09738 1.10561 1.12177 1.13839 1.17327 1.23079 1.24000 1.24600 1.25599 1.26606 1.27436 1.27946 1.28986 1.31507 1.32057 1.33025 1.33476 1.34490 1.35471 1.36555 1.37536 1.38256 1.38697 1.38783 1.40197 1.40913 1.41745 1.44493 1.44624 1.45746 1.46451 1.48433 1.48686 1.49605 1.52580 1.53458 1.54252 1.55487 1.56041 1.57418 1.58561 1.60376 1.61770 1.63377 1.65227 1.68251 1.68981 1.70595 1.72155 1.73524 1.74127 1.78073 1.79587 1.81443 1.84008 1.89612 1.95543 1.99920 2.00497 2.01130 2.02040 2.02769 2.08889 2.10565 2.13763 2.20284 2.20559 2.22695 2.23655 2.25160 2.27260 2.28154 2.31401 2.33532 2.35400 2.36534 2.38689 2.40408 2.42314 2.46869 2.47937 2.50609 2.52222 2.61772 2.64390 2.65783 2.66787 2.66886 2.71491 2.74068 2.75807 2.78135 2.83028 2.86589 2.88512 3.04628 3.07062 3.08882 3.10258 3.11037 3.11366 3.12310 3.12646 3.13896 3.14525 3.16605 3.17110 3.18238 3.21342 3.25565 3.27817 3.28766 3.29749 3.30200 3.31125 3.31947 3.32238 3.34577 3.45503 3.63127 3.65059 3.67675 3.70213 3.70480 3.71778 3.73757 3.78463 3.79416 3.80146 3.80932 3.81781 3.83562 3.84085 3.87773 3.88046 3.88491 3.89447 3.90104 3.90565 3.91822 3.92316 3.93139 3.95678 3.97193 4.08223 4.23818 4.25827 4.38881 4.65784 4.66473 4.95901 4.96275 4.97045 4.98805 5.00696 5.01240 5.05234 5.09465 5.32561 5.36333 5.37188 5.39014 5.41135 5.44158 5.45082 5.54235 5.62483 5.63011 5.63681 5.64832 5.66318 5.68600 5.69511 5.81867 6.31057 6.33674 6.37471 6.43197 6.43637 6.46846 6.49910 6.64639 6.70078 14.54859 49.86598 49.87026 49.87839 49.88159 49.91232 49.92297 49.93721 49.96056 66.82773 66.84498 66.85364 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 0.872897 -0.381190 -0.374416 -0.343285 -0.882369 0.552289 0.535513 0.274833 0.412843 -0.655529 0.352842 -0.746557 0.430792 0.327377 0.393986 -0.669502 0.389933 -0.751996 0.300524 -0.564072 0.277957 0.323058 -0.593823 0.274313 0.299638 -0.677801 0.295903 0.325842 -0.00000 -3.2777 2.0020 0.6428 3.8942 -51.8249 -60.2939 -87.1325 0.5986 -0.5175 1.4077 14.5922 6.1232 -20.7154 0.5986 -0.5175 1.4077 13.6199 64.8651 -4.9573 -51.6267 -28.4948 5.7721 4.8761 -10.5448 6.6392 7.0530 -1258.0222 -1032.7909 -528.2507 -22.1960 -20.9474 19.9723 41.0969 -7.5289 -0.4366 -388.7855 -474.9224 -323.8248 -14.5719 2.5788 -5.0285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5142837 RMSD=2.361e-09 Dipole=-1.2400394,0.8373414,0.3293376 Quadrupole=10.8234626,4.4080728,-15.2315354,0.2207855,-1.2269727,1.8470981 PG=C01 [X(B1F3H16O8)] 0 0.542401276 -1.4022783522 -0.0754522114 0 0.1880728878 -0.6401727644 -1.2081102508 0 -0.4424784052 -2.3806675307 0.1626342779 0 1.8026793585 -1.9655797879 -0.257860391 0 0.599673699 -0.5159299478 1.1336194212 0 1.2894948845 0.2818182318 1.0462741245 0 -0.2986271171 -0.160784421 1.4338268242 0 0.7014904922 4.25659824 0.3246830654 0 -2.17401987 1.8303395451 -0.7528970553 0 -1.7365833438 0.411404758 1.7952330199 0 -1.8970555994 1.2525515074 1.32659347 0 2.211824482 1.352506732 0.8485509432 0 1.7447815671 2.1247363976 0.4594481826 0 -2.3935952498 -0.2121310463 1.4403200477 0 2.8870669251 1.0371232109 0.2109971445 0 0.6436742672 3.3817551786 -0.0693669855 0 -0.3060120479 3.1471559365 -0.0894992462 0 -2.0197283835 2.5219807974 -0.0485317507 0 -2.7342433781 3.1618314963 -0.1268595509 0 -2.3202274781 0.4802571152 -1.6990174597 0 -1.420016641 0.133931814 -1.8110166373 0 -2.774999038 -0.223887067 -1.2056010053 0 3.8017195327 -0.0842914629 -0.8517705226 0 4.6886669889 -0.3906617098 -0.6414912963 0 3.2334410231 -0.8715673959 -0.8319993662 0 -3.0205485481 -1.5510594645 0.1930262957 0 -2.189882405 -2.0623359122 0.1483981465 0 -3.7375624112 -2.1854457598 0.2880653498 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:.5424,-1.4023,-.0755;.1881,-.6402,-1.2081;-.4425,-2.3807,.1626;1.8027,-1.9656,-.2579;.5997,-.5159,1.1336;1.2895,.2818,1.0463;-.2986,-.1608,1.4338;.7015,4.2566,.3247;-2.174,1.8303,-.7529;-1.7366,.4114,1.7952;-1.8971,1.2526,1.3266;2.2118,1.3525,.8486;1.7448,2.1247,.4594;-2.3936,-.2121,1.4403;2.8871,1.0371,.211;.6437,3.3818,-.0694;-.306,3.1472,-.0895;-2.0197,2.522,-.0485;-2.7342,3.1618,-.1269;-2.3202,.4803,-1.699;-1.42,.1339,-1.811;-2.775,-.2239,-1.2056;3.8017,-.0843,-.8518;4.6887,-.3907,-.6415;3.2334,-.8716,-.832;-3.0205,-1.5511,.193;-2.1899,-2.0623,.1484;-3.7376,-2.1854,.2881; 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/ CONF33 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 56 943.8425596504 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) -0.0294235384 0.000000 1.410414 0.000000 1.408516 2.303445 0.000000 1.392437 2.294915 2.321604 0.000000 1.500249 2.380872 2.346516 2.341991 0.000000 2.156989 2.673097 3.296874 2.648570 1.058246 0.000000 2.127571 2.728832 2.562129 3.245702 1.011532 1.693584 0.000000 5.675236 5.156687 6.737078 6.345666 4.841670 4.082318 4.663015 0.000000 4.276411 3.448207 4.644245 5.519801 4.093568 4.198913 3.501919 3.913626 0.000000 3.461601 3.718896 3.483641 4.731979 2.599188 3.120077 1.589255 4.784583 2.949185 0.000000 3.868437 3.788785 4.082998 5.153145 3.065685 3.342904 2.136350 4.096409 2.175966 0.976167 0.000000 3.351059 3.506593 4.631673 3.521540 2.484220 1.426941 2.989141 3.315010 4.693463 4.167950 4.137803 0.000000 3.764528 3.584524 5.017058 4.153140 2.956163 1.986957 3.216914 2.377278 4.112597 4.103624 3.843908 0.982786 0.000000 3.511993 3.723226 3.184633 4.854598 3.024238 3.736899 2.095607 5.549211 3.005013 0.972844 1.550735 4.899814 4.852754 0.000000 3.395613 3.480195 4.771740 3.226755 2.914682 1.954587 3.616482 3.892902 5.212762 4.927420 4.917194 0.980762 1.596699 5.563925 0.000000 4.785109 4.204785 5.868481 5.474743 4.079346 3.357283 3.961958 0.961233 3.288389 4.238554 3.596877 2.723879 1.752763 4.941678 3.257102 0.000000 4.627889 3.979858 5.535253 5.533082 3.966672 3.470704 3.641847 1.554822 2.379823 3.617055 2.850660 3.231131 2.356361 4.240656 3.839048 0.978441 0.000000 4.686688 4.027186 5.154442 5.898544 4.181824 4.143415 3.515225 3.248572 0.999152 2.816766 1.875492 4.480900 3.819343 3.135574 5.133108 2.798814 1.824650 0.000000 5.618731 4.915717 6.004606 6.847713 5.121498 5.085390 4.405422 3.634099 1.574371 3.500659 2.541409 5.356180 4.634759 3.735735 6.018942 3.385557 2.428563 0.962328 0.000000 3.791378 2.790685 3.895713 5.005738 4.188322 4.539394 3.783189 5.242795 1.655066 3.543327 3.151164 5.271662 4.887493 3.215622 5.574421 4.456362 3.709442 2.642544 3.135910 0.000000 3.036974 1.883796 3.342767 4.148013 3.629373 3.940486 3.445777 5.104741 2.136805 3.630736 3.365037 4.663528 4.374273 3.411569 4.843063 4.223804 3.644743 3.028000 3.705638 0.971012 0.000000 3.697430 2.992172 3.458963 4.988672 4.116510 4.674055 3.619804 5.873883 2.187685 3.238350 3.059847 5.618983 5.358809 2.673295 5.971255 5.096961 4.324987 3.073928 3.553651 0.972675 1.526611 0.000000 3.600405 3.673476 4.931083 2.808583 3.792253 3.169840 4.694960 5.462489 6.275751 6.158339 6.245675 2.735553 3.290911 6.606962 1.795449 4.753828 5.281739 6.428616 7.333595 6.206028 5.313596 6.587709 0.000000 4.305263 4.542979 5.561960 3.310055 4.459437 3.854238 5.406745 6.199040 7.213995 6.918438 7.067195 3.375442 4.025637 7.384054 2.451748 5.560613 6.145540 7.337415 8.245281 7.141531 6.241715 7.486811 0.961642 0.000000 2.845297 3.077218 4.096225 1.890391 3.305581 2.938901 4.256135 5.834961 6.045427 5.766239 5.957634 2.968915 3.586332 6.104247 2.202480 5.037783 5.406401 6.302839 7.237319 5.781210 4.860470 6.054785 0.971151 1.544424 0.000000 3.576147 3.617755 2.708435 4.861960 3.881007 4.760667 3.298683 6.899261 3.611820 2.840229 3.226057 6.019812 6.024187 1.934306 6.449723 6.150450 5.433393 4.201148 4.732403 2.862958 3.068727 1.943666 7.055944 7.840596 6.373757 0.000000 2.819780 3.085018 1.776220 4.014344 3.338211 4.290374 2.974066 6.951262 3.995686 3.006150 3.530208 5.614836 5.754121 2.265793 5.948612 6.141221 5.544760 4.591698 5.259660 3.145586 3.042300 2.357026 6.388450 7.122700 5.638399 0.976423 0.000000 4.366187 4.476273 3.303244 5.571414 4.723755 5.650980 4.151903 7.823456 4.433373 3.608200 4.035571 6.944527 6.975897 2.651020 7.367266 7.093428 6.352538 5.022362 5.456389 3.614320 3.893158 2.646749 7.909162 8.665256 7.181623 0.962074 1.558838 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:.6445,-1.4385,.007;.2957,-.7383,-1.1666;-.3007,-2.454,.2499;1.9359,-1.946,-.1094;.6157,-.5049,1.1811;1.2696,.3217,1.0858;-.3087,-.1829,1.4358;.5199,4.2326,.1866;-2.1961,1.6293,-.8916;-1.7844,.3316,1.7245;-1.9676,1.1454,1.2175;2.1465,1.4279,.8773;1.6577,2.161,.442;-2.3977,-.3364,1.3724;2.8587,1.1218,.2764;.518,3.3416,-.174;-.4181,3.0602,-.2174;-2.1005,2.354,-.2105;-2.8413,2.9547,-.3388;-2.2436,.2386,-1.7877;-1.3245,-.0674,-1.8548;-2.682,-.4677,-1.2825;3.8635,.0068,-.7087;4.7558,-.2476,-.4561;3.3329,-.806,-.6772;-2.9147,-1.7509,.1586;-2.0596,-2.2223,.163;-3.6037,-2.4156,.2542; 0.6195019 0.4953618 0.3442696 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= 1.99D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514283715263 -936.514283715 1 9.336462290207e+02 -4.108936102684e+03 1.294962453836e+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 7.6878 161.27 0.0457 0.000 55 57 0.69574 -936.231763828 2 Singlet-A 7.7432 160.12 0.0123 0.000 53 57 0.36662 53 58 0.16984 53 59 -0.12861 54 57 -0.32937 54 58 -0.18071 56 57 -0.35505 56 58 -0.15968 3 Singlet-A 7.8537 157.87 0.0231 0.000 52 57 0.14415 54 57 -0.42355 54 58 -0.12538 56 57 0.49717 56 58 0.13243 4 Singlet-A 7.8891 157.16 0.0324 0.000 52 57 0.66924 53 57 -0.12354 56 57 -0.10088 5 Singlet-A 7.9598 155.76 0.0453 0.000 53 57 0.36612 53 58 0.23248 53 59 0.17012 54 57 0.25180 54 58 0.15725 54 59 0.23172 56 58 0.18408 56 59 0.27193 6 Singlet-A 8.1359 152.39 0.0430 0.000 50 57 -0.23139 50 58 0.11269 51 57 0.59082 51 58 0.14824 51 59 -0.14677 7 Singlet-A 8.2033 151.14 0.0068 0.000 53 57 0.30829 53 59 -0.16146 54 57 0.30149 54 58 -0.13477 54 59 -0.11558 56 57 0.30646 56 58 -0.29061 56 59 -0.24319 8 Singlet-A 8.2217 150.80 0.0782 0.000 50 57 0.57972 50 58 -0.23149 51 57 0.21359 55 58 -0.14758 9 Singlet-A 8.3810 147.93 0.0068 0.000 53 58 -0.11565 54 57 0.15752 54 58 -0.42366 54 59 -0.20784 56 58 0.42678 10 Singlet-A 8.4031 147.55 0.0123 0.000 50 57 0.11765 55 58 0.64246 55 59 -0.19928 11 Singlet-A 8.4515 146.70 0.0131 0.000 53 57 -0.32459 53 58 0.37330 53 60 0.14004 54 57 0.14672 54 58 -0.31085 54 59 0.11592 54 60 -0.13105 56 58 -0.17035 56 59 0.15291 12 Singlet-A 8.5967 144.22 0.0057 0.000 52 58 0.64039 52 59 -0.15904 54 59 0.11551 56 59 -0.13928 13 Singlet-A 8.6273 143.71 0.0058 0.000 52 58 0.17403 53 58 -0.12811 54 59 -0.33868 56 58 -0.23305 56 59 0.50427 14 Singlet-A 8.7620 141.50 0.0000 0.000 49 57 -0.14493 53 58 -0.40250 54 58 -0.23279 54 59 0.40908 56 58 -0.18801 56 59 0.16688 15 Singlet-A 8.7832 141.16 0.0142 0.000 49 57 0.39701 54 59 0.14289 55 58 0.16552 55 59 0.49065 16 Singlet-A 8.8342 140.34 0.0038 0.000 49 57 0.30517 53 59 0.50228 54 58 -0.18505 54 59 -0.14136 55 59 -0.21001 17 Singlet-A 8.8374 140.29 0.0056 0.000 49 57 0.40743 53 59 -0.34671 54 59 0.13821 55 58 -0.11377 55 59 -0.37001 18 Singlet-A 8.9082 139.18 0.0081 0.000 51 57 -0.24284 51 58 0.51666 51 59 -0.25055 52 59 0.18821 53 60 0.10468 19 Singlet-A 8.9926 137.87 0.0105 0.000 48 57 0.39925 49 57 0.15557 50 57 0.12571 50 58 0.25021 52 58 0.13298 52 59 0.40379 20 Singlet-A 9.0064 137.66 0.0057 0.000 46 57 -0.10773 48 57 -0.36982 50 57 -0.11365 50 58 -0.18686 51 58 -0.15851 52 58 0.11698 52 59 0.47471 PT5077.100S Fri May 5 10:53:12 2023 -24.65764 -24.65092 -24.64973 -19.16646 -19.16448 -19.15526 -19.14113 -19.13930 -19.13859 -19.13655 -19.13009 -6.87312 -1.21120 -1.17043 -1.16398 -1.06689 -1.05628 -1.04762 -1.03378 -1.02829 -1.02778 -1.02108 -1.01210 -0.59994 -0.58892 -0.58240 -0.57071 -0.55847 -0.55376 -0.55129 -0.54947 -0.54577 -0.52968 -0.51233 -0.50613 -0.45591 -0.44651 -0.43968 -0.43403 -0.42690 -0.41891 -0.41310 -0.40728 -0.40293 -0.40170 -0.38761 -0.38139 -0.37709 -0.36868 -0.36009 -0.35303 -0.33954 -0.33671 -0.33237 -0.33213 -0.32923 -0.01794 0.00240 0.01206 0.03720 0.04372 0.05253 0.05975 0.08341 0.08888 0.09304 0.09964 0.10503 0.11967 0.13169 0.13546 0.14146 0.14618 0.14709 0.15449 0.16075 0.16374 0.16866 0.17437 0.18517 0.19063 0.19712 0.19817 0.19965 0.21104 0.21196 0.22216 0.22441 0.23108 0.23546 0.23956 0.24320 0.25323 0.25863 0.26271 0.26877 0.27303 0.27768 0.28848 0.28927 0.29504 0.29765 0.29932 0.30826 0.31345 0.31644 0.32921 0.34665 0.35074 0.35790 0.37134 0.37412 0.38061 0.39035 0.39580 0.41555 0.43280 0.43939 0.44846 0.47370 0.48068 0.48233 0.48852 0.50103 0.51823 0.52086 0.52824 0.53239 0.54809 0.55010 0.56407 0.56532 0.58360 0.59170 0.59645 0.61388 0.62572 0.63477 0.64801 0.66198 0.66417 0.67800 0.68832 0.77879 0.91763 0.93397 0.94063 0.94836 0.95937 0.96124 0.97324 0.98632 0.99696 0.99819 1.00995 1.01967 1.02240 1.03833 1.04357 1.04997 1.06073 1.06295 1.06507 1.07591 1.08312 1.09738 1.10561 1.12177 1.13839 1.17327 1.23079 1.24000 1.24600 1.25599 1.26606 1.27436 1.27946 1.28986 1.31507 1.32057 1.33025 1.33476 1.34490 1.35471 1.36555 1.37536 1.38256 1.38697 1.38783 1.40197 1.40913 1.41745 1.44493 1.44624 1.45746 1.46451 1.48433 1.48686 1.49605 1.52580 1.53458 1.54252 1.55487 1.56041 1.57418 1.58561 1.60376 1.61770 1.63377 1.65227 1.68251 1.68981 1.70595 1.72155 1.73524 1.74127 1.78073 1.79587 1.81443 1.84008 1.89612 1.95543 1.99920 2.00497 2.01130 2.02040 2.02769 2.08889 2.10565 2.13763 2.20284 2.20559 2.22695 2.23655 2.25160 2.27260 2.28154 2.31401 2.33532 2.35400 2.36534 2.38689 2.40408 2.42314 2.46869 2.47937 2.50609 2.52222 2.61772 2.64390 2.65783 2.66787 2.66886 2.71491 2.74068 2.75807 2.78135 2.83028 2.86589 2.88512 3.04628 3.07062 3.08882 3.10258 3.11037 3.11366 3.12310 3.12646 3.13896 3.14525 3.16605 3.17110 3.18238 3.21342 3.25565 3.27817 3.28766 3.29749 3.30200 3.31125 3.31947 3.32238 3.34577 3.45503 3.63127 3.65059 3.67675 3.70213 3.70480 3.71778 3.73757 3.78463 3.79416 3.80146 3.80932 3.81781 3.83562 3.84085 3.87773 3.88046 3.88491 3.89447 3.90104 3.90565 3.91822 3.92316 3.93139 3.95678 3.97193 4.08223 4.23818 4.25827 4.38881 4.65784 4.66473 4.95901 4.96275 4.97045 4.98805 5.00696 5.01240 5.05234 5.09465 5.32561 5.36333 5.37188 5.39014 5.41135 5.44158 5.45082 5.54235 5.62483 5.63011 5.63681 5.64832 5.66318 5.68600 5.69511 5.81867 6.31057 6.33674 6.37471 6.43197 6.43637 6.46846 6.49910 6.64639 6.70078 14.54859 49.86598 49.87026 49.87839 49.88159 49.91232 49.92297 49.93721 49.96056 66.82773 66.84498 66.85364 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 0.872897 -0.381190 -0.374416 -0.343285 -0.882369 0.552289 0.535513 0.274833 0.412843 -0.655529 0.352842 -0.746557 0.430792 0.327377 0.393986 -0.669502 0.389933 -0.751996 0.300524 -0.564072 0.277957 0.323058 -0.593823 0.274313 0.299638 -0.677801 0.295903 0.325842 -0.00000 -3.2777 2.0020 0.6428 3.8942 -51.8249 -60.2939 -87.1325 0.5986 -0.5175 1.4077 14.5922 6.1232 -20.7154 0.5986 -0.5175 1.4077 13.6199 64.8651 -4.9573 -51.6267 -28.4948 5.7721 4.8761 -10.5448 6.6392 7.0530 -1258.0222 -1032.7909 -528.2507 -22.1960 -20.9474 19.9723 41.0969 -7.5289 -0.4366 -388.7855 -474.9224 -323.8248 -14.5719 2.5788 -5.0285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5142837 RMSD=2.361e-09 PG=C01 [X(B1F3H16O8)] 0 0.542401276 -1.4022783522 -0.0754522114 0 0.1880728878 -0.6401727644 -1.2081102508 0 -0.4424784052 -2.3806675307 0.1626342779 0 1.8026793585 -1.9655797879 -0.257860391 0 0.599673699 -0.5159299478 1.1336194212 0 1.2894948845 0.2818182318 1.0462741245 0 -0.2986271171 -0.160784421 1.4338268242 0 0.7014904922 4.25659824 0.3246830654 0 -2.17401987 1.8303395451 -0.7528970553 0 -1.7365833438 0.411404758 1.7952330199 0 -1.8970555994 1.2525515074 1.32659347 0 2.211824482 1.352506732 0.8485509432 0 1.7447815671 2.1247363976 0.4594481826 0 -2.3935952498 -0.2121310463 1.4403200477 0 2.8870669251 1.0371232109 0.2109971445 0 0.6436742672 3.3817551786 -0.0693669855 0 -0.3060120479 3.1471559365 -0.0894992462 0 -2.0197283835 2.5219807974 -0.0485317507 0 -2.7342433781 3.1618314963 -0.1268595509 0 -2.3202274781 0.4802571152 -1.6990174597 0 -1.420016641 0.133931814 -1.8110166373 0 -2.774999038 -0.223887067 -1.2056010053 0 3.8017195327 -0.0842914629 -0.8517705226 0 4.6886669889 -0.3906617098 -0.6414912963 0 3.2334410231 -0.8715673959 -0.8319993662 0 -3.0205485481 -1.5510594645 0.1930262957 0 -2.189882405 -2.0623359122 0.1483981465 0 -3.7375624112 -2.1854457598 0.2880653498 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:.5424,-1.4023,-.0755;.1881,-.6402,-1.2081;-.4425,-2.3807,.1626;1.8027,-1.9656,-.2579;.5997,-.5159,1.1336;1.2895,.2818,1.0463;-.2986,-.1608,1.4338;.7015,4.2566,.3247;-2.174,1.8303,-.7529;-1.7366,.4114,1.7952;-1.8971,1.2526,1.3266;2.2118,1.3525,.8486;1.7448,2.1247,.4594;-2.3936,-.2121,1.4403;2.8871,1.0371,.211;.6437,3.3818,-.0694;-.306,3.1472,-.0895;-2.0197,2.522,-.0485;-2.7342,3.1618,-.1269;-2.3202,.4803,-1.699;-1.42,.1339,-1.811;-2.775,-.2239,-1.2056;3.8017,-.0843,-.8518;4.6887,-.3907,-.6415;3.2334,-.8716,-.832;-3.0205,-1.5511,.193;-2.1899,-2.0623,.1484;-3.7376,-2.1854,.2881; 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/ CONF33 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 56 943.8425596504 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) -0.0294235384 0.000000 1.410414 0.000000 1.408516 2.303445 0.000000 1.392437 2.294915 2.321604 0.000000 1.500249 2.380872 2.346516 2.341991 0.000000 2.156989 2.673097 3.296874 2.648570 1.058246 0.000000 2.127571 2.728832 2.562129 3.245702 1.011532 1.693584 0.000000 5.675236 5.156687 6.737078 6.345666 4.841670 4.082318 4.663015 0.000000 4.276411 3.448207 4.644245 5.519801 4.093568 4.198913 3.501919 3.913626 0.000000 3.461601 3.718896 3.483641 4.731979 2.599188 3.120077 1.589255 4.784583 2.949185 0.000000 3.868437 3.788785 4.082998 5.153145 3.065685 3.342904 2.136350 4.096409 2.175966 0.976167 0.000000 3.351059 3.506593 4.631673 3.521540 2.484220 1.426941 2.989141 3.315010 4.693463 4.167950 4.137803 0.000000 3.764528 3.584524 5.017058 4.153140 2.956163 1.986957 3.216914 2.377278 4.112597 4.103624 3.843908 0.982786 0.000000 3.511993 3.723226 3.184633 4.854598 3.024238 3.736899 2.095607 5.549211 3.005013 0.972844 1.550735 4.899814 4.852754 0.000000 3.395613 3.480195 4.771740 3.226755 2.914682 1.954587 3.616482 3.892902 5.212762 4.927420 4.917194 0.980762 1.596699 5.563925 0.000000 4.785109 4.204785 5.868481 5.474743 4.079346 3.357283 3.961958 0.961233 3.288389 4.238554 3.596877 2.723879 1.752763 4.941678 3.257102 0.000000 4.627889 3.979858 5.535253 5.533082 3.966672 3.470704 3.641847 1.554822 2.379823 3.617055 2.850660 3.231131 2.356361 4.240656 3.839048 0.978441 0.000000 4.686688 4.027186 5.154442 5.898544 4.181824 4.143415 3.515225 3.248572 0.999152 2.816766 1.875492 4.480900 3.819343 3.135574 5.133108 2.798814 1.824650 0.000000 5.618731 4.915717 6.004606 6.847713 5.121498 5.085390 4.405422 3.634099 1.574371 3.500659 2.541409 5.356180 4.634759 3.735735 6.018942 3.385557 2.428563 0.962328 0.000000 3.791378 2.790685 3.895713 5.005738 4.188322 4.539394 3.783189 5.242795 1.655066 3.543327 3.151164 5.271662 4.887493 3.215622 5.574421 4.456362 3.709442 2.642544 3.135910 0.000000 3.036974 1.883796 3.342767 4.148013 3.629373 3.940486 3.445777 5.104741 2.136805 3.630736 3.365037 4.663528 4.374273 3.411569 4.843063 4.223804 3.644743 3.028000 3.705638 0.971012 0.000000 3.697430 2.992172 3.458963 4.988672 4.116510 4.674055 3.619804 5.873883 2.187685 3.238350 3.059847 5.618983 5.358809 2.673295 5.971255 5.096961 4.324987 3.073928 3.553651 0.972675 1.526611 0.000000 3.600405 3.673476 4.931083 2.808583 3.792253 3.169840 4.694960 5.462489 6.275751 6.158339 6.245675 2.735553 3.290911 6.606962 1.795449 4.753828 5.281739 6.428616 7.333595 6.206028 5.313596 6.587709 0.000000 4.305263 4.542979 5.561960 3.310055 4.459437 3.854238 5.406745 6.199040 7.213995 6.918438 7.067195 3.375442 4.025637 7.384054 2.451748 5.560613 6.145540 7.337415 8.245281 7.141531 6.241715 7.486811 0.961642 0.000000 2.845297 3.077218 4.096225 1.890391 3.305581 2.938901 4.256135 5.834961 6.045427 5.766239 5.957634 2.968915 3.586332 6.104247 2.202480 5.037783 5.406401 6.302839 7.237319 5.781210 4.860470 6.054785 0.971151 1.544424 0.000000 3.576147 3.617755 2.708435 4.861960 3.881007 4.760667 3.298683 6.899261 3.611820 2.840229 3.226057 6.019812 6.024187 1.934306 6.449723 6.150450 5.433393 4.201148 4.732403 2.862958 3.068727 1.943666 7.055944 7.840596 6.373757 0.000000 2.819780 3.085018 1.776220 4.014344 3.338211 4.290374 2.974066 6.951262 3.995686 3.006150 3.530208 5.614836 5.754121 2.265793 5.948612 6.141221 5.544760 4.591698 5.259660 3.145586 3.042300 2.357026 6.388450 7.122700 5.638399 0.976423 0.000000 4.366187 4.476273 3.303244 5.571414 4.723755 5.650980 4.151903 7.823456 4.433373 3.608200 4.035571 6.944527 6.975897 2.651020 7.367266 7.093428 6.352538 5.022362 5.456389 3.614320 3.893158 2.646749 7.909162 8.665256 7.181623 0.962074 1.558838 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:.6445,-1.4385,.007;.2957,-.7383,-1.1666;-.3007,-2.454,.2499;1.9359,-1.946,-.1094;.6157,-.5049,1.1811;1.2696,.3217,1.0858;-.3087,-.1829,1.4358;.5199,4.2326,.1866;-2.1961,1.6293,-.8916;-1.7844,.3316,1.7245;-1.9676,1.1454,1.2175;2.1465,1.4279,.8773;1.6577,2.161,.442;-2.3977,-.3364,1.3724;2.8587,1.1218,.2764;.518,3.3416,-.174;-.4181,3.0602,-.2174;-2.1005,2.354,-.2105;-2.8413,2.9547,-.3388;-2.2436,.2386,-1.7877;-1.3245,-.0674,-1.8548;-2.682,-.4677,-1.2825;3.8635,.0068,-.7087;4.7558,-.2476,-.4561;3.3329,-.806,-.6772;-2.9147,-1.7509,.1586;-2.0596,-2.2223,.163;-3.6037,-2.4156,.2542; 0.6195019 0.4953618 0.3442696 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= 4.11D-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 -936.520754659873 -936.561852526598 -0.041097866725 -936.562065991844 -0.000213465246 -936.562337959170 -0.000271967326 -936.562355669559 -0.000017710389 -936.562356955087 -0.000001285528 -936.562357056583 -0.000000101496 -936.562357071480 -0.000000014896 -936.562357071545 -0.000000000066 -936.562357071729 -0.000000000184 -936.562357072 10 9.335091828629e+02 -4.109148291617e+03 1.295263615571e+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. PT2430.600S Fri May 5 10:58:16 2023 -24.65480 -24.64859 -24.64642 -19.16364 -19.16134 -19.15321 -19.13987 -19.13883 -19.13792 -19.13510 -19.12971 -6.86168 -1.20638 -1.16641 -1.15976 -1.06343 -1.05264 -1.04472 -1.03183 -1.02623 -1.02519 -1.01834 -1.01024 -0.59551 -0.58540 -0.57858 -0.56763 -0.55635 -0.55187 -0.54825 -0.54672 -0.54376 -0.52606 -0.50834 -0.50262 -0.45430 -0.44551 -0.43751 -0.43236 -0.42508 -0.41748 -0.41176 -0.40668 -0.40179 -0.40029 -0.38645 -0.38077 -0.37550 -0.36760 -0.35809 -0.35166 -0.33874 -0.33678 -0.33235 -0.33127 -0.32923 -0.01773 0.00223 0.01143 0.03641 0.04277 0.05156 0.05880 0.08228 0.08823 0.09253 0.09829 0.10373 0.11838 0.13085 0.13310 0.14147 0.14392 0.14502 0.15295 0.15754 0.16154 0.16650 0.17226 0.18250 0.18791 0.19361 0.19537 0.19707 0.20528 0.20778 0.21783 0.22065 0.22750 0.23016 0.23574 0.23869 0.24685 0.25386 0.25733 0.25992 0.26674 0.27129 0.27760 0.28312 0.28703 0.28843 0.29281 0.29860 0.30268 0.30619 0.31719 0.32981 0.34004 0.34442 0.35648 0.36376 0.37447 0.37921 0.38221 0.39457 0.40792 0.41477 0.41774 0.43115 0.43800 0.44780 0.45760 0.46312 0.47301 0.47586 0.48843 0.49518 0.50290 0.50516 0.51752 0.52996 0.53139 0.54157 0.55074 0.56610 0.57378 0.57745 0.58367 0.60049 0.60700 0.60948 0.62347 0.63337 0.64035 0.64717 0.65253 0.66066 0.66865 0.67977 0.68448 0.69976 0.70666 0.72125 0.72173 0.74229 0.74968 0.75477 0.76838 0.77788 0.78325 0.78914 0.80416 0.82149 0.83013 0.83217 0.84067 0.84280 0.84777 0.85938 0.87095 0.88289 0.88853 0.90250 0.90482 0.91486 0.92192 0.93012 0.94762 0.95153 0.95248 0.96833 0.97349 0.97800 0.98751 0.99431 1.00569 1.01258 1.01679 1.02088 1.02312 1.02908 1.04289 1.05412 1.05686 1.06145 1.07388 1.08040 1.09590 1.09947 1.10693 1.11239 1.11934 1.12752 1.13622 1.14419 1.15225 1.16136 1.16479 1.16548 1.18520 1.19141 1.20402 1.20963 1.21242 1.21663 1.22763 1.23618 1.24024 1.25771 1.26538 1.26936 1.27488 1.29187 1.29893 1.31156 1.32373 1.32656 1.33212 1.33813 1.34769 1.35983 1.36709 1.37388 1.37647 1.39664 1.40248 1.40774 1.41931 1.43215 1.43511 1.45775 1.45974 1.46132 1.48248 1.48596 1.50222 1.50605 1.52025 1.52541 1.53874 1.55382 1.55800 1.56413 1.58394 1.59734 1.60154 1.61192 1.61651 1.63031 1.64636 1.64949 1.66268 1.68494 1.70887 1.71429 1.72269 1.74354 1.75817 1.77240 1.78633 1.79867 1.82334 1.82899 1.84646 1.85328 1.87307 1.89910 1.92014 1.94430 1.97530 1.99826 2.03162 2.04195 2.07075 2.08470 2.10284 2.11934 2.13110 2.13394 2.17599 2.19160 2.21567 2.22468 2.26075 2.26750 2.30045 2.31887 2.35252 2.40111 2.41919 2.52780 2.59414 2.63747 2.64837 2.66936 2.69695 2.71421 2.74032 2.75681 2.76558 2.77090 2.78361 2.79695 2.81802 2.83373 2.85117 2.86344 2.89386 2.90661 2.94208 2.98611 3.03760 3.06670 3.12389 3.13782 3.14701 3.15921 3.17587 3.19293 3.19940 3.22685 3.22818 3.25066 3.25966 3.28092 3.30426 3.32143 3.33983 3.34346 3.35862 3.36193 3.37158 3.38226 3.39228 3.41673 3.41845 3.43228 3.43615 3.44118 3.45414 3.46494 3.47279 3.47785 3.49132 3.50131 3.50922 3.51493 3.52592 3.52800 3.54393 3.56628 3.57671 3.63079 3.68379 3.70478 3.75575 3.76953 3.79481 3.81961 3.84844 3.86415 3.88508 3.91075 3.98598 3.99511 4.00936 4.02062 4.05647 4.09039 4.09553 4.11037 4.13211 4.15782 4.17155 4.18122 4.20527 4.22256 4.22532 4.24538 4.27206 4.30719 4.32479 4.33250 4.35936 4.36462 4.38181 4.42289 4.44408 4.61309 4.61480 4.62253 4.63464 4.66073 4.66819 4.68005 4.68645 4.70631 4.71414 4.72461 4.73304 4.74008 4.76266 4.76506 4.77439 4.78905 4.81610 4.82543 4.83634 4.85087 4.85696 4.86387 4.88194 4.92751 4.94784 4.96252 4.96677 4.98689 5.02091 5.04217 5.06147 5.06614 5.06854 5.08537 5.08764 5.10206 5.11849 5.14160 5.14621 5.14987 5.16067 5.18461 5.19217 5.20931 5.21896 5.22473 5.22874 5.24767 5.26647 5.27430 5.27940 5.29553 5.29696 5.30685 5.31561 5.32791 5.34103 5.34321 5.35096 5.37551 5.38257 5.41087 5.42553 5.42947 5.44818 5.44984 5.46424 5.47760 5.48660 5.49632 5.50422 5.53427 5.54647 5.55483 5.56351 5.57416 5.57878 5.58996 5.60078 5.61172 5.61879 5.62917 5.66540 5.67264 5.69916 5.71262 5.72640 5.74596 5.75255 5.75728 5.76533 5.77177 5.80236 5.82885 5.83830 5.88291 5.88849 5.92728 6.10365 6.44186 6.47122 6.51286 6.52862 6.56023 6.62290 6.64505 6.64783 6.65171 6.66429 6.68457 6.71552 6.73768 6.74857 6.78256 6.84023 6.86443 6.89161 6.90620 6.91666 6.95747 6.96725 6.98016 6.99467 7.00014 7.00329 7.01204 7.01783 7.02474 7.03156 7.04982 7.06586 7.08208 7.13164 7.13832 7.15414 7.19256 7.23863 7.35301 7.36919 7.42390 7.45559 7.48416 7.65872 8.05114 8.07220 14.32698 14.35335 14.35715 14.36433 14.37875 14.38416 14.39038 14.40084 14.41077 14.41665 14.42064 14.42723 14.43180 14.43782 14.44440 14.44896 14.45940 14.46295 14.47440 14.47848 14.48535 14.49161 14.50394 14.59465 14.64705 14.65756 14.65895 14.66048 14.66887 14.68586 14.71784 14.79568 14.93510 15.01842 15.02116 15.04685 15.05990 15.06735 15.07471 15.08550 16.02583 19.33495 19.35716 19.37037 19.37106 19.38840 19.40001 19.41612 19.44496 19.45827 19.49207 19.53298 19.59256 19.60067 19.64723 19.66561 49.98346 49.98899 49.99614 50.02308 50.04057 50.04620 50.06328 50.12714 66.99624 67.07042 67.08094 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 1.134942 -0.404800 -0.400392 -0.393762 -1.194477 0.676853 0.610418 0.234632 0.487657 -0.643597 0.341566 -0.835436 0.465243 0.285483 0.403499 -0.662587 0.412032 -0.752002 0.254728 -0.613883 0.310030 0.301353 -0.592028 0.233402 0.340978 -0.615500 0.337454 0.278195 -0.00000 -3.1232 2.0671 0.6470 3.8008 -51.8687 -60.3484 -85.8598 0.8094 -0.5433 1.2181 14.1569 5.6773 -19.8342 0.8094 -0.5433 1.2181 12.7444 62.6887 -4.4952 -49.3464 -26.3836 5.0163 4.7343 -9.7633 6.5349 6.6446 -1263.8405 -1037.4272 -520.2210 -16.3731 -19.9419 19.1036 39.8982 -6.9326 -0.6612 -391.3161 -468.5844 -322.2105 -15.5798 2.0292 -4.7161 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5623571 RMSD=3.289e-09 Dipole=-1.1780345,0.8599629,0.3297632 Quadrupole=10.5144879,4.0744018,-14.5888897,0.3710075,-1.2138311,1.6624858 PG=C01[X(B1F3H16O8)] 0 0.542401276 -1.4022783522 -0.0754522114 0 0.1880728878 -0.6401727644 -1.2081102508 0 -0.4424784052 -2.3806675307 0.1626342779 0 1.8026793585 -1.9655797879 -0.257860391 0 0.599673699 -0.5159299478 1.1336194212 0 1.2894948845 0.2818182318 1.0462741245 0 -0.2986271171 -0.160784421 1.4338268242 0 0.7014904922 4.25659824 0.3246830654 0 -2.17401987 1.8303395451 -0.7528970553 0 -1.7365833438 0.411404758 1.7952330199 0 -1.8970555994 1.2525515074 1.32659347 0 2.211824482 1.352506732 0.8485509432 0 1.7447815671 2.1247363976 0.4594481826 0 -2.3935952498 -0.2121310463 1.4403200477 0 2.8870669251 1.0371232109 0.2109971445 0 0.6436742672 3.3817551786 -0.0693669855 0 -0.3060120479 3.1471559365 -0.0894992462 0 -2.0197283835 2.5219807974 -0.0485317507 0 -2.7342433781 3.1618314963 -0.1268595509 0 -2.3202274781 0.4802571152 -1.6990174597 0 -1.420016641 0.133931814 -1.8110166373 0 -2.774999038 -0.223887067 -1.2056010053 0 3.8017195327 -0.0842914629 -0.8517705226 0 4.6886669889 -0.3906617098 -0.6414912963 0 3.2334410231 -0.8715673959 -0.8319993662 0 -3.0205485481 -1.5510594645 0.1930262957 0 -2.189882405 -2.0623359122 0.1483981465 0 -3.7375624112 -2.1854457598 0.2880653498