Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 8h2O-BF3/ CONF1 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:.5092,-1.2357,-.1299;.072,-.3706,-1.1441;-.4206,-2.2729,.0248;1.7598,-1.7409,-.4477;.6137,-.5029,1.1649;1.327,.3134,1.1601;-.2711,-.1733,1.5465;.7926,2.1548,-1.486;-2.2902,1.7302,-.6337;-1.6369,.3994,1.9872;-1.782,1.2009,1.4488;2.1915,1.3553,1.0445;1.7554,1.993,.4272;-2.3123,-.2294,1.6949;2.9882,1.0102,.5856;.7641,2.7615,-.7416;-.1602,2.7276,-.4357;-1.9266,2.364,.0398;-2.5211,3.1164,.0692;-2.751,.4794,-1.6174;-1.9078,.1377,-1.933;-3.0782,-.2238,-1.0322;4.1039,-.0214,-.3327;4.7267,-.4706,.2422;3.4758,-.7016,-.6056;-3.0535,-1.5424,.3496;-2.1905,-1.9671,.2122;-3.6882,-2.246,.4975; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084017/Gau-31618.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084017/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1/op #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/ CONF1 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 1.4029 1.4015 1.3858 1.4915 1.8059 1.084 1.0183 1.3588 1.5453 0.9607 0.9937 1.6567 0.9763 0.968 1.8329 0.9889 0.9821 1.7145 1.7755 0.9742 1.8651 0.9593 0.963 0.9717 1.9102 0.9592 0.9652 0.9716 0.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.2315 109.8914 110.2696 110.7502 108.3183 108.3605 122.4396 114.3449 115.0532 109.2477 106.1607 106.8528 105.2581 163.0535 105.4878 106.646 107.017 162.8744 103.1762 104.4438 108.5977 98.3446 107.3432 107.1112 104.1811 121.5358 116.2216 102.6501 106.4039 103.6211 158.5854 111.7227 98.4408 105.1929 102.1739 127.5477 106.7956 163.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5075 170.9351 165.9247 171.2117 183.6159 177.8746 176.525 178.3737 184.3153 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 -50.0702 -171.2358 70.0619 -61.6915 65.9634 178.827 -53.5181 58.6215 -173.7237 -12.3136 -78.3398 32.6604 49.4066 160.4068 67.4559 -45.1761 -61.5062 -174.1383 -64.5991 43.6334 45.3741 153.6066 -2.9219 99.4353 -122.4242 -109.7966 -7.4394 130.7011 -86.9419 20.1864 18.7618 125.8902 146.8801 -105.9916 49.8348 -63.239 35.6367 -74.7172 151.6714 12.4432 -100.0752 -102.1454 7.9945 -60.0502 47.782 -42.2104 -164.8031 105.7787 57.6647 -166.5824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 953.7476195213 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= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 27 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00238 0.00286 0.00329 0.00424 0.00582 0.00807 0.00963 0.01122 0.01301 0.01514 0.01569 0.01723 0.02291 0.02411 0.02810 0.03007 0.03374 0.03747 0.03882 0.04242 0.04421 0.04485 0.04949 0.04969 0.05268 0.05491 0.05955 0.06179 0.06403 0.06445 0.06751 0.07292 0.07810 0.08136 0.08175 0.08601 0.08634 0.09448 0.09930 0.10473 0.10637 0.11427 0.11729 0.12333 0.13076 0.14109 0.14199 0.15026 0.15793 0.17202 0.18529 0.19145 0.20381 0.22397 0.24536 0.30417 0.33819 0.36701 0.39485 0.42316 0.45859 0.46790 0.48676 0.49243 0.50880 0.51022 0.51746 0.52363 0.53196 0.53744 0.54718 0.55164 0.55576 0.55669 0.55807 0.57902 1.29707 -1.62720915e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.69156 2.65759 2.62884 2.81963 3.38575 2.01052 1.92294 2.67795 2.94392 1.82620 1.87616 3.21418 1.84752 1.83803 3.49502 1.86146 1.85188 3.36496 3.40869 1.84108 3.62233 1.81818 1.83194 1.83744 3.67769 1.81654 1.83361 1.84278 1.81824 1.89845 1.91541 1.91846 1.95383 1.88545 1.89196 2.25299 2.00607 2.00075 1.91785 1.91547 1.88391 1.84632 2.80494 1.79432 1.86892 1.86965 2.74117 1.74658 1.81345 2.01714 1.67026 1.80443 1.87671 1.73814 2.21163 2.08546 1.82134 1.92162 1.81316 2.70863 2.24246 1.78498 1.86286 1.74703 2.24536 1.87050 2.73478 3.06978 3.08875 2.87373 2.75350 2.86922 3.19589 3.09877 3.07471 3.07309 3.25851 -1.00610 -3.12568 1.07570 -1.11309 1.13400 3.10102 -0.93508 0.98045 -3.05564 0.06363 -1.39399 0.59574 0.87248 2.86221 1.18190 -0.77040 -1.07133 -3.02364 -0.86734 0.99685 1.01054 2.87474 -0.23897 1.45244 -2.30215 -2.03122 -0.33981 2.18879 -1.40275 0.48670 0.33111 2.22056 2.59915 -1.79459 0.86259 -1.16559 0.62067 -1.20571 2.66048 0.31715 -1.59772 -2.26962 -0.11724 -1.14867 0.79301 -0.87072 -2.99587 2.12064 0.83176 -3.07826 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00011 -0.00001 -0.00003 -0.00002 0.00002 -0.00007 -0.00005 0.00016 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00076 -0.00001 -0.00002 -0.00013 -0.00020 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00000 -0.00003 -0.00006 0.00003 -0.00000 -0.00007 0.00003 0.00009 -0.00006 0.00004 -0.00003 -0.00008 -0.00025 -0.00013 0.00008 -0.00010 0.00024 -0.00008 0.00010 0.00013 0.00004 0.00002 0.00015 -0.00014 -0.00005 -0.00003 -0.00017 0.00014 0.00004 0.00026 -0.00010 -0.00013 0.00020 -0.00010 -0.00012 0.00017 -0.00025 0.00028 -0.00002 0.00006 -0.00011 -0.00004 0.00013 0.00014 -0.00001 -0.00021 0.00002 -0.00059 -0.00003 -0.00008 0.00033 -0.00021 0.00025 0.00024 0.00029 0.00033 0.00032 0.00007 0.00032 0.00008 0.00039 0.00014 -0.00043 -0.00018 -0.00021 -0.00058 -0.00061 -0.00032 -0.00043 -0.00006 -0.00017 0.00074 0.00060 0.00083 0.00070 -0.00067 -0.00083 -0.00074 -0.00027 -0.00043 -0.00034 -0.00005 -0.00016 0.00019 0.00009 0.00008 -0.00002 0.00003 -0.00016 0.00041 0.00027 0.00026 0.00011 -0.00006 -0.00002 0.00006 -0.00006 0.00006 0.00015 0.00023 0.00020 0.00016 0.00004 0.00017 -0.00006 -0.00000 -0.00007 -0.00003 -0.00000 -0.00002 0.00008 0.00026 0.00001 -0.00001 0.00006 -0.00000 -0.00003 -0.00022 0.00003 0.00005 -0.00006 -0.00027 0.00001 -0.00010 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00005 -0.00002 -0.00000 0.00002 -0.00005 -0.00007 0.00008 -0.00003 0.00004 0.00012 0.00021 -0.00000 -0.00022 0.00009 -0.00001 0.00021 -0.00006 0.00017 -0.00015 -0.00002 -0.00019 -0.00006 0.00006 0.00001 -0.00007 -0.00008 0.00009 0.00011 -0.00007 -0.00001 0.00004 0.00027 0.00003 0.00020 0.00028 0.00006 0.00004 -0.00001 -0.00015 0.00010 -0.00002 -0.00003 -0.00004 -0.00004 0.00012 0.00020 0.00006 0.00007 -0.00030 -0.00020 -0.00030 0.00009 0.00008 0.00000 0.00004 -0.00008 0.00007 -0.00005 -0.00003 -0.00016 -0.00040 -0.00013 0.00016 -0.00006 0.00024 -0.00026 -0.00024 -0.00022 -0.00020 -0.00018 -0.00012 -0.00026 -0.00020 0.00018 0.00013 0.00006 0.00012 0.00007 -0.00000 -0.00029 -0.00018 -0.00021 -0.00010 -0.00012 -0.00000 0.00014 -0.00001 -0.00014 -0.00006 -0.00011 0.00003 -0.00008 -0.00006 0.00029 -0.00046 -0.00029 0.00049 0.00046 0.00037 0.00009 -0.00003 0.00009 0.00005 -0.00001 -0.00010 -0.00006 0.00002 -0.00009 0.00003 0.00042 0.00001 -0.00002 0.00008 -0.00004 -0.00002 0.00054 0.00002 0.00003 -0.00020 -0.00047 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00013 -0.00014 -0.00001 0.00023 0.00013 0.00004 0.00030 -0.00010 -0.00001 -0.00005 -0.00020 0.00000 -0.00002 -0.00024 0.00006 0.00013 0.00037 -0.00017 -0.00014 0.00024 0.00016 -0.00009 0.00038 0.00003 0.00035 0.00002 0.00005 -0.00026 0.00006 0.00011 0.00011 -0.00005 -0.00026 0.00014 -0.00040 0.00003 -0.00001 0.00003 -0.00041 -0.00005 0.00033 0.00037 0.00033 0.00036 -0.00001 0.00040 0.00002 0.00036 -0.00002 -0.00083 -0.00031 -0.00005 -0.00064 -0.00037 -0.00058 -0.00067 -0.00028 -0.00037 0.00056 0.00048 0.00057 0.00049 -0.00049 -0.00070 -0.00068 -0.00016 -0.00036 -0.00034 -0.00034 -0.00033 -0.00002 -0.00001 -0.00004 -0.00003 0.00017 -0.00017 0.00027 0.00021 0.00015 0.00014 -0.00015 -0.00008 0.00036 -0.00052 -0.00023 0.00064 0.00069 0.00058 0.00025 0.00000 2.69165 2.65764 2.62883 2.81953 3.38569 2.01054 1.92285 2.67797 2.94434 1.82621 1.87614 3.21426 1.84748 1.83802 3.49556 1.86148 1.85191 3.36477 3.40822 1.84109 3.62228 1.81817 1.83194 1.83744 3.67766 1.81655 1.83360 1.84279 1.81824 1.89841 1.91539 1.91848 1.95385 1.88546 1.89198 2.25302 2.00603 2.00062 1.91771 1.91546 1.88414 1.84645 2.80498 1.79462 1.86882 1.86965 2.74112 1.74639 1.81345 2.01712 1.67002 1.80449 1.87684 1.73850 2.21146 2.08532 1.82158 1.92178 1.81307 2.70900 2.24249 1.78533 1.86288 1.74707 2.24510 1.87056 2.73489 3.06989 3.08870 2.87347 2.75364 2.86883 3.19592 3.09876 3.07474 3.07268 3.25846 -1.00577 -3.12531 1.07604 -1.11272 1.13399 3.10141 -0.93506 0.98081 -3.05566 0.06280 -1.39431 0.59569 0.87184 2.86184 1.18132 -0.77108 -1.07161 -3.02400 -0.86679 0.99733 1.01111 2.87523 -0.23947 1.45174 -2.30283 -2.03138 -0.34017 2.18844 -1.40309 0.48637 0.33109 2.22055 2.59911 -1.79462 0.86276 -1.16576 0.62095 -1.20550 2.66062 0.31729 -1.59786 -2.26970 -0.11688 -1.14919 0.79278 -0.87009 -2.99518 2.12122 0.83201 -3.07825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.001687 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.188136e-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 1.4243 1.4063 1.3911 1.4921 1.7917 1.0639 1.0176 1.4171 1.5579 0.9664 0.9928 1.7009 0.9777 0.9726 1.8495 0.985 0.98 1.7807 1.8038 0.9743 1.9169 0.9621 0.9694 0.9723 1.9461 0.9613 0.9703 0.9752 0.9622 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 108.7732 109.7452 109.9196 111.9462 108.0285 108.4014 129.0865 114.9396 114.6343 109.8848 109.7484 107.9402 105.7863 160.7114 102.8068 107.0812 107.1233 157.0572 100.0719 103.903 115.5738 95.699 103.386 107.5276 99.5879 126.7172 119.4882 104.3551 110.1007 103.8866 155.1928 128.4833 102.272 106.7342 100.0972 128.6497 107.1717 156.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.8853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9723 164.6526 157.7639 164.3943 183.1112 177.5462 176.1676 176.075 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0303989607 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 1.391121 2.302750 2.318476 0.000000 1.492087 2.388117 2.345837 2.339232 0.000000 2.167257 2.732666 3.307903 2.630401 1.063922 0.000000 2.127796 2.714403 2.589302 3.252474 1.017574 1.704068 0.000000 3.161607 2.120645 4.291851 3.753914 3.291439 2.949809 3.464393 0.000000 4.200191 3.317291 4.491222 5.451540 4.145286 4.397132 3.538468 3.074041 0.000000 3.436930 3.664251 3.507355 4.710383 2.574052 3.106681 1.557855 4.154122 2.966987 0.000000 3.781309 3.643877 4.026745 5.072205 3.032933 3.356642 2.100475 3.715125 2.184252 0.977665 0.000000 3.355283 3.571104 4.634670 3.493741 2.478658 1.417108 2.977341 2.941934 4.986742 4.132698 4.150839 0.000000 3.513986 3.328371 4.814094 3.827143 2.833247 1.896668 3.159799 2.169454 4.375442 4.106499 3.899160 0.985042 0.000000 3.530815 3.752445 3.229399 4.869893 3.010495 3.752853 2.075190 4.599660 3.012641 0.972645 1.555399 4.908863 4.872691 0.000000 3.484171 3.741840 4.830523 3.232146 2.921516 1.945343 3.638165 3.231387 5.665772 4.944897 5.005848 0.979974 1.580850 5.645218 0.000000 3.800718 2.947952 4.948374 4.416435 3.564612 3.032921 3.614847 0.966382 3.166850 4.144275 3.598549 2.716690 1.780661 4.743298 3.174385 0.000000 3.984036 3.123315 4.937725 4.854056 3.639251 3.287954 3.414851 1.528242 2.353973 3.577491 2.876783 3.224688 2.370168 4.155216 3.865360 0.974260 0.000000 4.487562 3.733261 4.946597 5.699636 4.115316 4.188090 3.452298 3.072773 0.992822 2.791016 1.849482 4.597034 3.960016 3.118688 5.374842 2.862969 1.916853 0.000000 5.446021 4.643775 5.861551 6.653964 5.053762 5.086058 4.352910 3.816598 1.576950 3.513753 2.544416 5.382469 4.693411 3.796280 6.179515 3.498488 2.532925 0.962139 0.000000 3.784096 2.850899 3.708198 5.000813 4.281899 4.805093 3.855729 3.530930 1.700871 3.580517 3.185685 5.655110 5.164574 3.230919 6.150372 4.040485 3.521555 2.669992 3.226167 0.000000 3.016921 1.958155 3.107672 4.134783 3.731056 4.228012 3.521510 2.929298 2.156467 3.655366 3.374987 5.076319 4.625818 3.416624 5.457891 3.609261 3.308357 2.997728 3.716831 0.969422 0.000000 3.740144 3.142302 3.334066 5.026426 4.198931 4.897515 3.684160 4.191536 2.230500 3.275571 3.098142 5.928917 5.575420 2.693322 6.452453 4.689540 4.149858 3.106393 3.679774 0.972333 1.528942 0.000000 3.714486 4.051332 4.989629 2.802258 3.777166 3.141124 4.713926 4.038304 6.734890 6.189283 6.339327 2.733083 3.163486 6.712898 1.803802 4.321551 5.130329 6.658106 7.513360 6.823491 5.970319 7.119847 0.000000 4.443086 4.921107 5.620746 3.373714 4.483258 3.882585 5.448897 4.998798 7.671108 6.955985 7.174481 3.464294 4.005209 7.475845 2.517097 5.258402 6.067698 7.584845 8.443160 7.726771 6.862568 7.980218 0.961274 0.000000 2.966664 3.441032 4.156558 1.888987 3.299351 2.919731 4.285319 3.911708 6.396469 5.802522 6.027911 2.967844 3.391165 6.209657 2.222436 4.370881 5.094061 6.440849 7.344047 6.280529 5.395324 6.502630 0.970302 1.550050 0.000000 3.643163 3.801690 2.714793 4.912091 3.874065 4.824536 3.287504 5.268310 3.632435 2.840293 3.236283 6.116564 6.064348 1.936578 6.657111 5.715711 5.228298 4.203948 4.854321 2.858027 3.050270 1.946150 7.309820 8.048653 6.606502 0.000000 2.892247 3.272818 1.791659 4.065172 3.325453 4.336899 2.966107 5.003174 3.974551 3.009358 3.519448 5.686105 5.725711 2.280895 6.116737 5.544018 5.213585 4.534598 5.305378 3.095450 2.974592 2.324624 6.594651 7.287690 5.833510 0.975159 0.000000 4.435906 4.683249 3.329495 5.621551 4.690254 5.679396 4.119257 6.221532 4.472182 3.602203 4.054059 7.005682 6.998168 2.649520 7.533057 6.677167 6.175648 5.054100 5.627922 3.619461 3.879085 2.655614 8.126510 8.823939 7.384221 0.962173 1.559082 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:.573,-1.2247,-.193;.1682,-.3259,-1.2211;-.3841,-2.2494,-.085;1.8398,-1.7244,-.4776;.6321,-.5082,1.1145;1.3551,.2705,1.1671;-.2658,-.1704,1.4539;.643,1.7398,-1.2897;-2.3655,1.7401,-.6584;-1.6687,.3607,1.8743;-1.865,1.1901,1.3954;2.2741,1.3484,1.1273;1.8475,1.976,.4992;-2.3344,-.282,1.5746;3.0885,1.0166,.6949;.6991,2.534,-.742;-.2156,2.6729,-.4367;-2.0593,2.4038,.0135;-2.6678,3.1485,-.0167;-2.5814,.3321,-1.5878;-1.6806,.0207,-1.7652;-2.9686,-.3729,-1.0414;4.1072,-.0869,-.3043;4.9528,-.4859,-.0814;3.4958,-.8159,-.4949;-2.9925,-1.6767,.4032;-2.1409,-2.1242,.2437;-3.6438,-2.3615,.584; 0.7352707 0.4583434 0.3628485 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.21745982e+00 -1.05924019e-01 7.64068678e-02 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 0.001469784 -0.000871253 0.003461194 -0.004307717 0.007182995 -0.006000453 -0.007532452 -0.003370511 0.001915696 0.009022140 -0.000236663 -0.001166523 -0.000308715 0.001094435 0.002756608 -0.002492997 -0.002944603 -0.000716604 0.003019874 -0.001508752 -0.001771987 -0.000252128 -0.002144209 -0.003009552 -0.001653151 -0.000202371 -0.001296176 0.000436832 0.000047068 0.001834927 -0.000902317 0.001925486 -0.000866665 0.001944662 0.002069755 0.000860667 0.000873305 0.000705209 0.000157251 -0.003100291 -0.001679407 -0.000916635 0.000976237 0.000908647 -0.000208489 0.001792212 0.001595730 0.001893586 -0.003099835 -0.000039183 0.000264107 0.003454625 -0.000165026 0.002100319 -0.002035289 0.002713008 0.000020343 -0.001439405 0.002223017 0.000062993 0.004556217 -0.002197561 -0.001451469 -0.001281838 -0.002586085 0.001464116 -0.000639785 0.004000240 0.000536475 0.003400027 -0.001766148 0.001180883 -0.003946585 -0.004566434 -0.001435847 0.000102435 0.005172613 0.000617374 0.004333492 -0.003023735 -0.000748667 -0.002389336 -0.002336261 0.000462530 0.009022140 0.002665967 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.515236424439 -936.515238542566 -0.000002118127 -936.515238555138 -0.000000012571 -936.515238563770 -0.000000008633 -936.515238565206 -0.000000001435 -936.515238565241 -0.000000000035 -936.515238565 6 9.336455211967e+02 -4.136881585309e+03 1.308672731259e+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) PT17530.900S Fri May 5 10:26:22 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 0.914883 -0.405157 -0.384635 -0.378700 -0.909487 0.562109 0.537151 0.244434 0.412758 -0.657113 0.363482 -0.786681 0.419832 0.327519 0.410319 -0.558614 0.360209 -0.772392 0.304569 -0.554379 0.268513 0.339692 -0.571254 0.268575 0.302289 -0.673840 0.293780 0.322139 -0.00000 -24.66497 -24.66307 -24.65947 -19.17151 -19.16954 -19.15542 -19.14510 -19.14482 -19.14181 -19.13652 -19.12902 -6.88254 -1.21999 -1.17847 -1.17448 -1.07258 -1.06123 -1.04834 -1.03862 -1.03261 -1.02834 -1.02341 -1.01344 -0.60850 -0.59338 -0.58800 -0.57284 -0.56626 -0.55722 -0.55395 -0.54998 -0.54338 -0.53359 -0.52091 -0.51312 -0.45866 -0.45261 -0.44203 -0.43846 -0.43465 -0.42540 -0.41806 -0.41400 -0.41029 -0.40535 -0.39195 -0.38858 -0.38797 -0.37637 -0.36488 -0.35137 -0.34448 -0.34249 -0.33705 -0.33547 -0.32235 -0.02108 0.00029 0.01097 0.03344 0.04684 0.04902 0.06840 0.07944 0.08608 0.09437 0.10277 0.10515 0.12628 0.12788 0.13217 0.13798 0.14453 0.14728 0.15426 0.15898 0.16423 0.16663 0.17741 0.18393 0.18656 0.19240 0.19788 0.20742 0.20968 0.21267 0.21738 0.22293 0.22508 0.22774 0.23884 0.24219 0.24938 0.25480 0.25664 0.26109 0.26982 0.27139 0.27509 0.27842 0.28553 0.28932 0.29609 0.30199 0.31049 0.31460 0.32455 0.33728 0.35036 0.35970 0.36870 0.38379 0.38779 0.40862 0.41452 0.42058 0.43061 0.43753 0.44966 0.46780 0.48531 0.49417 0.49971 0.51178 0.51673 0.52668 0.53074 0.53413 0.54528 0.54950 0.55648 0.57115 0.58262 0.59848 0.60909 0.61103 0.62170 0.63118 0.63654 0.65178 0.65999 0.68604 0.69016 0.77273 0.91561 0.92064 0.93979 0.95109 0.95731 0.95990 0.96439 0.97721 0.98628 0.99196 1.00333 1.00769 1.02042 1.03173 1.03404 1.03806 1.04001 1.05110 1.06936 1.07131 1.08807 1.09634 1.10106 1.11682 1.16082 1.17786 1.21254 1.23618 1.24986 1.25069 1.26221 1.27088 1.27874 1.29717 1.30681 1.31160 1.32344 1.33960 1.35456 1.35833 1.36681 1.38001 1.38327 1.38637 1.39300 1.41200 1.41835 1.43277 1.44365 1.45744 1.46539 1.47971 1.49339 1.49685 1.50873 1.52423 1.54495 1.55160 1.55862 1.56507 1.57363 1.57963 1.61662 1.63507 1.65642 1.66253 1.68221 1.70396 1.71708 1.73103 1.75028 1.75321 1.76490 1.79098 1.82652 1.83760 1.87572 1.96764 1.99359 2.00513 2.01281 2.02257 2.06508 2.09384 2.11673 2.13345 2.16429 2.20384 2.22028 2.22929 2.24566 2.25674 2.28453 2.30618 2.31974 2.34851 2.36847 2.38900 2.40263 2.42708 2.46426 2.47591 2.50787 2.57822 2.60744 2.63897 2.65751 2.66895 2.68108 2.71640 2.72953 2.77294 2.81801 2.84859 2.87158 2.90724 3.03851 3.05917 3.09068 3.09919 3.10827 3.11341 3.11712 3.12549 3.14523 3.15159 3.16125 3.17081 3.19094 3.20899 3.23456 3.27604 3.28640 3.29871 3.30317 3.31934 3.32517 3.33855 3.36236 3.45087 3.60207 3.64501 3.67631 3.69755 3.70375 3.70504 3.72646 3.77332 3.78659 3.79660 3.81313 3.82034 3.83000 3.83494 3.87032 3.87268 3.87984 3.88493 3.89609 3.90605 3.91267 3.92533 3.93209 3.94675 3.96438 4.07348 4.22733 4.24330 4.38394 4.64171 4.66704 4.95121 4.96125 4.97996 5.00179 5.00955 5.01801 5.05449 5.09172 5.32701 5.35619 5.36964 5.39079 5.40559 5.42562 5.45514 5.55171 5.61582 5.62713 5.62982 5.64072 5.64940 5.65633 5.69308 5.81299 6.30786 6.31902 6.39326 6.42376 6.42719 6.45993 6.51702 6.62558 6.70982 14.54748 49.86040 49.87571 49.88346 49.89822 49.91427 49.91875 49.93894 49.96436 66.82123 66.83591 66.84392 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 0.964989 -0.447211 -0.390051 -0.358926 -0.896708 0.556680 0.531010 0.243881 0.393546 -0.653866 0.355045 -0.720987 0.378560 0.331357 0.387668 -0.551855 0.351693 -0.753707 0.311812 -0.562291 0.272787 0.327007 -0.598257 0.284973 0.295888 -0.673205 0.292523 0.327643 -0.00000 -1.13983719e+00 -3.83075567e-01 2.41410963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8972 -0.9737 0.6136 3.1174 -51.7079 -71.6733 -84.8388 -3.0592 -2.3301 -1.4784 17.6987 -2.2666 -15.4321 -3.0592 -2.3301 -1.4784 27.0510 -3.9741 -14.5169 -59.5155 -41.7735 21.1125 5.1791 -11.1864 8.2533 4.5052 -1405.7631 -1025.0198 -552.6703 -59.7213 -31.8370 -49.3666 11.5202 -15.7892 -5.6526 -356.7652 -495.5010 -277.9319 -18.0142 -13.3603 0.3463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5152386 6.548E-9 2.077E-5 13.0871476,-1.6040587,-11.4830889,-2.4676159,-1.8045422,-0.9983743 C01 [X(B1F3H16O8)] -1.1446496 -0.3690364 0.2405085 0.000002246 -0.000076529 0.000055924 -0.000017688 0.000053846 -0.000045409 0.000009019 0.000012070 0.000015163 0.000010397 0.000007039 -0.000005548 0.000000740 -0.000039219 -0.000033457 0.000004490 0.000013856 0.000028376 0.000018003 0.000003452 -0.000004427 0.000015762 -0.000013660 0.000001381 0.000005860 -0.000002568 -0.000003628 -0.000021038 0.000012158 -0.000029383 -0.000016536 0.000013454 0.000015310 -0.000035836 -0.000011573 0.000021350 -0.000002250 0.000021051 -0.000024522 0.000007521 -0.000003414 0.000014200 0.000041299 -0.000004271 -0.000028839 -0.000002608 0.000017124 0.000000595 -0.000003092 0.000001410 0.000002152 0.000012137 -0.000005321 -0.000005576 -0.000004578 0.000009892 0.000012612 -0.000018091 -0.000004783 0.000002431 0.000003238 -0.000007265 -0.000008066 0.000026247 0.000012474 0.000016489 -0.000026352 0.000028352 0.000040783 0.000020701 -0.000010357 -0.000005859 -0.000017785 -0.000024245 -0.000018114 0.000009826 -0.000026553 0.000003061 -0.000006399 0.000016238 -0.000008108 -0.000015234 0.000007340 -0.000008891 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:.5256,-1.1719,-.1976;.1316,-.26,-1.2183;-.4455,-2.1841,-.0955;1.7848,-1.6869,-.4879;.5966,-.466,1.115;1.3304,.3022,1.1721;-.2959,-.1183,1.4585;.6349,1.7993,-1.2725;-2.3723,1.8366,-.6362;-1.6907,.429,1.8851;-1.8763,1.2646,1.4126;2.2642,1.3676,1.1387;1.8453,2.0057,.516;-2.3658,-.2021,1.5818;3.0733,1.0277,.7025;.7028,2.5887,-.7191;-.2094,2.7379,-.4113;-2.0559,2.4911,.04;-2.6541,3.2443,.0163;-2.6092,.4386,-1.5756;-1.7131,.1161,-1.7568;-3.0053,-.2649,-1.0337;4.075,-.0823,-.3065;4.9154,-.4946,-.0879;3.4533,-.8013,-.5013;-3.0449,-1.5789,.4013;-2.1998,-2.037,.2371;-3.7053,-2.2559,.5782; Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 8h2O-BF3/ CONF1 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:.5256,-1.1719,-.1976;.1316,-.26,-1.2183;-.4455,-2.1841,-.0955;1.7848,-1.6869,-.4879;.5966,-.466,1.115;1.3304,.3022,1.1721;-.2959,-.1183,1.4585;.6349,1.7993,-1.2725;-2.3723,1.8366,-.6362;-1.6907,.429,1.8851;-1.8763,1.2646,1.4126;2.2642,1.3676,1.1387;1.8453,2.0057,.516;-2.3658,-.2021,1.5818;3.0733,1.0277,.7025;.7028,2.5887,-.7191;-.2094,2.7379,-.4113;-2.0559,2.4911,.04;-2.6541,3.2443,.0163;-2.6092,.4386,-1.5756;-1.7131,.1161,-1.7568;-3.0053,-.2649,-1.0337;4.075,-.0823,-.3065;4.9154,-.4946,-.0879;3.4533,-.8013,-.5013;-3.0449,-1.5789,.4013;-2.1998,-2.037,.2371;-3.7053,-2.2559,.5782; Optimization 8h2O-BF3/ CONF1 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/CONF1/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 1.4243 1.4063 1.3911 1.4921 1.7917 1.0639 1.0176 1.4171 1.5579 0.9664 0.9928 1.7009 0.9777 0.9726 1.8495 0.985 0.98 1.7807 1.8038 0.9743 1.9169 0.9621 0.9694 0.9723 1.9461 0.9613 0.9703 0.9752 0.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 26 108.7732 109.7452 109.9196 111.9462 108.0285 108.4014 129.0865 114.9396 114.6343 109.8848 109.7484 107.9402 105.7863 160.7114 102.8068 107.0812 107.1233 157.0572 100.0719 103.903 115.5738 95.699 103.386 107.5276 99.5879 126.7172 119.4882 104.3551 110.1007 103.8866 155.1928 128.4833 102.272 106.7342 100.0972 128.6497 107.1717 156.6912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9723 164.6526 157.7639 164.3943 183.1112 177.5462 176.1676 176.075 186.6987 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 -57.6451 -179.0885 61.6333 -63.7753 64.9735 177.6751 -53.5761 56.1757 -175.0756 3.6455 -79.8699 34.1334 49.9894 163.9928 67.7181 -44.1409 -61.3825 -173.2415 -49.6951 57.1153 57.8999 164.7103 -13.6921 83.2189 -131.9033 -116.3805 -19.4696 125.4082 -80.3717 27.8858 18.9714 127.2289 148.9201 -102.8224 49.4227 -66.7831 35.5619 -69.0821 152.4342 18.1711 -91.5425 -130.0397 -6.7172 -65.8138 45.4361 -49.8888 -171.6506 121.5039 47.6561 -176.3713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00055 0.00065 0.00109 0.00174 0.00239 0.00254 0.00264 0.00392 0.00436 0.00514 0.00547 0.00655 0.00710 0.00788 0.00873 0.01007 0.01040 0.01070 0.01178 0.01317 0.01418 0.01455 0.01546 0.01584 0.01626 0.01749 0.01866 0.01945 0.02042 0.02284 0.02573 0.02681 0.02728 0.03032 0.03357 0.03407 0.03856 0.03894 0.04235 0.05114 0.05381 0.05739 0.06537 0.06764 0.07138 0.07590 0.07949 0.08506 0.08841 0.09692 0.10634 0.11474 0.13445 0.16333 0.18663 0.22546 0.25468 0.26226 0.28712 0.34478 0.35734 0.39081 0.43749 0.44776 0.46925 0.47418 0.48416 0.48698 0.49327 0.49978 0.50195 0.50768 0.52227 0.53981 0.54088 0.54339 0.61153 Angle between quadratic step and forces= 72.21 degrees. 1 2 3 0.00133876 0.00000414 0.00000000 0.00000455 0.00000136 0.00000136 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 2.69156 2.65759 2.62884 2.81963 3.38575 2.01052 1.92294 2.67795 2.94392 1.82620 1.87616 3.21418 1.84752 1.83803 3.49502 1.86146 1.85188 3.36496 3.40869 1.84108 3.62233 1.81818 1.83194 1.83744 3.67769 1.81654 1.83361 1.84278 1.81824 1.89845 1.91541 1.91846 1.95383 1.88545 1.89196 2.25299 2.00607 2.00075 1.91785 1.91547 1.88391 1.84632 2.80494 1.79432 1.86892 1.86965 2.74117 1.74658 1.81345 2.01714 1.67026 1.80443 1.87671 1.73814 2.21163 2.08546 1.82134 1.92162 1.81316 2.70863 2.24246 1.78498 1.86286 1.74703 2.24536 1.87050 2.73478 3.06978 3.08875 2.87373 2.75350 2.86922 3.19589 3.09877 3.07471 3.07309 3.25851 -1.00610 -3.12568 1.07570 -1.11309 1.13400 3.10102 -0.93508 0.98045 -3.05564 0.06363 -1.39399 0.59574 0.87248 2.86221 1.18190 -0.77040 -1.07133 -3.02364 -0.86734 0.99685 1.01054 2.87474 -0.23897 1.45244 -2.30215 -2.03122 -0.33981 2.18879 -1.40275 0.48670 0.33111 2.22056 2.59915 -1.79459 0.86259 -1.16559 0.62067 -1.20571 2.66048 0.31715 -1.59772 -2.26962 -0.11724 -1.14867 0.79301 -0.87072 -2.99587 2.12064 0.83176 -3.07826 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00012 0.00002 -0.00010 0.00023 0.00049 -0.00024 -0.00101 0.00129 0.00003 0.00004 -0.00019 -0.00001 -0.00010 0.00004 0.00015 0.00008 -0.00110 -0.00122 0.00004 -0.00059 0.00002 -0.00001 0.00006 -0.00293 0.00001 0.00005 -0.00004 -0.00001 0.00011 -0.00013 -0.00014 0.00006 -0.00001 0.00011 0.00023 0.00033 -0.00023 -0.00046 0.00039 0.00039 0.00029 -0.00035 0.00069 -0.00019 0.00005 -0.00114 -0.00078 0.00010 -0.00126 -0.00034 -0.00064 0.00011 0.00157 -0.00105 0.00016 0.00025 -0.00065 -0.00018 0.00324 0.00364 0.00157 0.00029 0.00005 -0.00190 0.00023 -0.00024 0.00005 -0.00022 -0.00010 0.00044 0.00041 0.00004 0.00025 -0.00031 -0.00017 -0.00053 0.00108 0.00114 0.00097 0.00101 0.00043 0.00097 0.00039 0.00084 0.00025 -0.00187 -0.00040 0.00035 -0.00064 0.00010 -0.00138 -0.00166 -0.00095 -0.00123 0.00094 0.00047 0.00109 0.00062 -0.00164 -0.00180 -0.00148 -0.00076 -0.00092 -0.00060 -0.00223 -0.00255 -0.00070 -0.00102 -0.00075 -0.00107 -0.00332 -0.00413 0.00362 0.00412 0.00295 0.00055 -0.00018 -0.00460 0.00038 -0.00152 -0.00159 0.00262 0.00356 0.00577 -0.00036 -0.00246 0.00035 -0.00012 0.00002 -0.00010 0.00023 0.00049 -0.00024 -0.00101 0.00129 0.00003 0.00004 -0.00019 -0.00001 -0.00010 0.00004 0.00015 0.00008 -0.00110 -0.00122 0.00004 -0.00059 0.00002 -0.00001 0.00006 -0.00293 0.00001 0.00005 -0.00004 -0.00001 0.00010 -0.00013 -0.00014 0.00006 -0.00001 0.00011 0.00023 0.00033 -0.00023 -0.00046 0.00039 0.00039 0.00029 -0.00035 0.00069 -0.00019 0.00005 -0.00114 -0.00078 0.00010 -0.00126 -0.00034 -0.00064 0.00011 0.00157 -0.00105 0.00016 0.00025 -0.00064 -0.00018 0.00324 0.00363 0.00156 0.00028 0.00005 -0.00190 0.00023 -0.00024 0.00005 -0.00022 -0.00010 0.00044 0.00041 0.00004 0.00025 -0.00030 -0.00017 -0.00053 0.00109 0.00114 0.00097 0.00101 0.00043 0.00097 0.00039 0.00084 0.00026 -0.00186 -0.00040 0.00035 -0.00064 0.00010 -0.00138 -0.00166 -0.00095 -0.00123 0.00094 0.00047 0.00109 0.00062 -0.00164 -0.00180 -0.00148 -0.00076 -0.00092 -0.00060 -0.00223 -0.00255 -0.00070 -0.00102 -0.00075 -0.00107 -0.00332 -0.00413 0.00362 0.00412 0.00295 0.00055 -0.00018 -0.00461 0.00039 -0.00153 -0.00159 0.00262 0.00356 0.00577 -0.00036 -0.00246 2.69191 2.65747 2.62885 2.81953 3.38597 2.01101 1.92269 2.67693 2.94521 1.82623 1.87620 3.21399 1.84751 1.83793 3.49505 1.86160 1.85197 3.36386 3.40747 1.84112 3.62173 1.81820 1.83193 1.83751 3.67476 1.81655 1.83366 1.84275 1.81824 1.89855 1.91529 1.91832 1.95389 1.88544 1.89207 2.25322 2.00640 2.00051 1.91739 1.91586 1.88430 1.84661 2.80459 1.79501 1.86873 1.86970 2.74003 1.74580 1.81354 2.01588 1.66992 1.80378 1.87682 1.73970 2.21058 2.08562 1.82159 1.92098 1.81298 2.71186 2.24609 1.78654 1.86314 1.74708 2.24346 1.87073 2.73454 3.06983 3.08853 2.87363 2.75394 2.86963 3.19594 3.09901 3.07440 3.07292 3.25798 -1.00501 -3.12455 1.07667 -1.11208 1.13443 3.10199 -0.93469 0.98129 -3.05539 0.06176 -1.39439 0.59609 0.87184 2.86232 1.18052 -0.77206 -1.07228 -3.02486 -0.86640 0.99732 1.01164 2.87535 -0.24061 1.45064 -2.30363 -2.03198 -0.34073 2.18818 -1.40498 0.48415 0.33041 2.21954 2.59840 -1.79566 0.85926 -1.16971 0.62429 -1.20159 2.66343 0.31769 -1.59789 -2.27423 -0.11685 -1.15019 0.79142 -0.86810 -2.99230 2.12641 0.83140 -3.08072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.006910 0.001340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.524758e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.0790949157 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) -0.0310006276 0.000000 1.424312 0.000000 1.406334 2.301238 0.000000 1.391121 2.302750 2.318476 0.000000 1.492087 2.388117 2.345837 2.339232 0.000000 2.167257 2.732666 3.307903 2.630401 1.063922 0.000000 2.127796 2.714403 2.589302 3.252474 1.017574 1.704068 0.000000 3.161607 2.120645 4.291851 3.753914 3.291439 2.949809 3.464393 0.000000 4.200191 3.317291 4.491222 5.451540 4.145286 4.397132 3.538468 3.074041 0.000000 3.436930 3.664251 3.507355 4.710383 2.574052 3.106681 1.557855 4.154122 2.966987 0.000000 3.781309 3.643877 4.026745 5.072205 3.032933 3.356642 2.100475 3.715125 2.184252 0.977665 0.000000 3.355283 3.571104 4.634670 3.493741 2.478658 1.417108 2.977341 2.941934 4.986742 4.132698 4.150839 0.000000 3.513986 3.328371 4.814094 3.827143 2.833247 1.896668 3.159799 2.169454 4.375442 4.106499 3.899160 0.985042 0.000000 3.530815 3.752445 3.229399 4.869893 3.010495 3.752853 2.075190 4.599660 3.012641 0.972645 1.555399 4.908863 4.872691 0.000000 3.484171 3.741840 4.830523 3.232146 2.921516 1.945343 3.638165 3.231387 5.665772 4.944897 5.005848 0.979974 1.580850 5.645218 0.000000 3.800718 2.947952 4.948374 4.416435 3.564612 3.032921 3.614847 0.966382 3.166850 4.144275 3.598549 2.716690 1.780661 4.743298 3.174385 0.000000 3.984036 3.123315 4.937725 4.854056 3.639251 3.287954 3.414851 1.528242 2.353973 3.577491 2.876783 3.224688 2.370168 4.155216 3.865360 0.974260 0.000000 4.487562 3.733261 4.946597 5.699636 4.115316 4.188090 3.452298 3.072773 0.992822 2.791016 1.849482 4.597034 3.960016 3.118688 5.374842 2.862969 1.916853 0.000000 5.446021 4.643775 5.861551 6.653964 5.053762 5.086058 4.352910 3.816598 1.576950 3.513753 2.544416 5.382469 4.693411 3.796280 6.179515 3.498488 2.532925 0.962139 0.000000 3.784096 2.850899 3.708198 5.000813 4.281899 4.805093 3.855729 3.530930 1.700871 3.580517 3.185685 5.655110 5.164574 3.230919 6.150372 4.040485 3.521555 2.669992 3.226167 0.000000 3.016921 1.958155 3.107672 4.134783 3.731056 4.228012 3.521510 2.929298 2.156467 3.655366 3.374987 5.076319 4.625818 3.416624 5.457891 3.609261 3.308357 2.997728 3.716831 0.969422 0.000000 3.740144 3.142302 3.334066 5.026426 4.198931 4.897515 3.684160 4.191536 2.230500 3.275571 3.098142 5.928917 5.575420 2.693322 6.452453 4.689540 4.149858 3.106393 3.679774 0.972333 1.528942 0.000000 3.714486 4.051332 4.989629 2.802258 3.777166 3.141124 4.713926 4.038304 6.734890 6.189283 6.339327 2.733083 3.163486 6.712898 1.803802 4.321551 5.130329 6.658106 7.513360 6.823491 5.970319 7.119847 0.000000 4.443086 4.921107 5.620746 3.373714 4.483258 3.882585 5.448897 4.998798 7.671108 6.955985 7.174481 3.464294 4.005209 7.475845 2.517097 5.258402 6.067698 7.584845 8.443160 7.726771 6.862568 7.980218 0.961274 0.000000 2.966664 3.441032 4.156558 1.888987 3.299351 2.919731 4.285319 3.911708 6.396469 5.802522 6.027911 2.967844 3.391165 6.209657 2.222436 4.370881 5.094061 6.440849 7.344047 6.280529 5.395324 6.502630 0.970302 1.550050 0.000000 3.643163 3.801690 2.714793 4.912091 3.874065 4.824536 3.287504 5.268310 3.632435 2.840293 3.236283 6.116564 6.064348 1.936578 6.657111 5.715711 5.228298 4.203948 4.854321 2.858027 3.050270 1.946150 7.309820 8.048653 6.606502 0.000000 2.892247 3.272818 1.791659 4.065172 3.325453 4.336899 2.966107 5.003174 3.974551 3.009358 3.519448 5.686105 5.725711 2.280895 6.116737 5.544018 5.213585 4.534598 5.305378 3.095450 2.974592 2.324624 6.594651 7.287690 5.833510 0.975159 0.000000 4.435906 4.683249 3.329495 5.621551 4.690254 5.679396 4.119257 6.221532 4.472182 3.602203 4.054059 7.005682 6.998168 2.649520 7.533057 6.677167 6.175648 5.054100 5.627922 3.619461 3.879085 2.655614 8.126510 8.823939 7.384221 0.962173 1.559082 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:.573,-1.2247,-.193;.1682,-.3259,-1.2211;-.3841,-2.2494,-.085;1.8398,-1.7244,-.4776;.6321,-.5082,1.1145;1.3551,.2705,1.1671;-.2658,-.1704,1.4539;.643,1.7398,-1.2897;-2.3655,1.7401,-.6584;-1.6687,.3607,1.8743;-1.865,1.1901,1.3954;2.2741,1.3484,1.1273;1.8475,1.976,.4992;-2.3344,-.282,1.5746;3.0885,1.0166,.6949;.6991,2.534,-.742;-.2156,2.6729,-.4367;-2.0593,2.4038,.0135;-2.6678,3.1485,-.0167;-2.5814,.3321,-1.5878;-1.6806,.0207,-1.7652;-2.9686,-.3729,-1.0414;4.1072,-.0869,-.3043;4.9528,-.4859,-.0814;3.4958,-.8159,-.4949;-2.9925,-1.6767,.4032;-2.1409,-2.1242,.2437;-3.6438,-2.3615,.584; 0.7352707 0.4583434 0.3628485 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= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515238565211 -936.515238565 1 9.336455234195e+02 -4.136881554504e+03 1.308672698232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.75% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.11D+01 1.12D+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= 2.53D+00 2.51D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.56D-02 1.70D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.29D-05 1.14D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.74D-07 3.83D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.53D-10 9.00D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.19D-13 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 482 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.065 0.889 84.277 -0.758 0.174 73.175 106.085 0.359 100.738 -1.177 0.569 89.727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7194.300S Fri May 5 10:41:23 2023 -24.66497 -24.66307 -24.65947 -19.17151 -19.16954 -19.15542 -19.14510 -19.14482 -19.14181 -19.13652 -19.12902 -6.88254 -1.21999 -1.17847 -1.17448 -1.07258 -1.06123 -1.04834 -1.03862 -1.03261 -1.02834 -1.02341 -1.01344 -0.60850 -0.59338 -0.58800 -0.57284 -0.56626 -0.55722 -0.55395 -0.54998 -0.54338 -0.53359 -0.52091 -0.51312 -0.45866 -0.45261 -0.44203 -0.43846 -0.43465 -0.42540 -0.41806 -0.41400 -0.41029 -0.40535 -0.39195 -0.38858 -0.38797 -0.37637 -0.36488 -0.35137 -0.34448 -0.34249 -0.33705 -0.33547 -0.32235 -0.02108 0.00029 0.01097 0.03344 0.04684 0.04902 0.06840 0.07944 0.08608 0.09437 0.10277 0.10515 0.12628 0.12788 0.13217 0.13798 0.14453 0.14728 0.15426 0.15898 0.16423 0.16663 0.17741 0.18393 0.18656 0.19240 0.19788 0.20742 0.20968 0.21267 0.21738 0.22293 0.22508 0.22774 0.23884 0.24219 0.24938 0.25480 0.25664 0.26109 0.26982 0.27139 0.27509 0.27842 0.28553 0.28932 0.29609 0.30199 0.31049 0.31460 0.32455 0.33728 0.35036 0.35970 0.36870 0.38379 0.38779 0.40862 0.41452 0.42058 0.43061 0.43753 0.44966 0.46780 0.48531 0.49417 0.49971 0.51178 0.51673 0.52668 0.53074 0.53413 0.54528 0.54950 0.55648 0.57115 0.58262 0.59848 0.60909 0.61103 0.62170 0.63118 0.63654 0.65178 0.65999 0.68604 0.69016 0.77273 0.91561 0.92064 0.93979 0.95109 0.95731 0.95990 0.96439 0.97721 0.98628 0.99196 1.00333 1.00769 1.02042 1.03173 1.03404 1.03806 1.04001 1.05110 1.06936 1.07131 1.08807 1.09634 1.10106 1.11682 1.16082 1.17786 1.21254 1.23618 1.24986 1.25069 1.26221 1.27088 1.27874 1.29717 1.30681 1.31160 1.32344 1.33960 1.35456 1.35833 1.36681 1.38001 1.38327 1.38637 1.39300 1.41200 1.41835 1.43277 1.44365 1.45744 1.46539 1.47971 1.49339 1.49685 1.50873 1.52423 1.54495 1.55160 1.55862 1.56507 1.57363 1.57963 1.61662 1.63507 1.65642 1.66253 1.68221 1.70396 1.71708 1.73103 1.75028 1.75321 1.76490 1.79098 1.82652 1.83760 1.87572 1.96764 1.99359 2.00513 2.01281 2.02257 2.06508 2.09384 2.11673 2.13345 2.16429 2.20384 2.22028 2.22929 2.24566 2.25674 2.28453 2.30618 2.31974 2.34851 2.36847 2.38900 2.40263 2.42708 2.46426 2.47591 2.50787 2.57822 2.60744 2.63897 2.65751 2.66895 2.68108 2.71640 2.72953 2.77294 2.81801 2.84859 2.87158 2.90724 3.03851 3.05917 3.09068 3.09919 3.10827 3.11341 3.11712 3.12549 3.14523 3.15159 3.16125 3.17081 3.19094 3.20899 3.23456 3.27604 3.28640 3.29871 3.30317 3.31934 3.32517 3.33855 3.36236 3.45087 3.60207 3.64501 3.67631 3.69755 3.70375 3.70504 3.72646 3.77332 3.78659 3.79660 3.81313 3.82034 3.83000 3.83494 3.87032 3.87268 3.87984 3.88493 3.89609 3.90605 3.91267 3.92533 3.93209 3.94675 3.96438 4.07348 4.22733 4.24330 4.38394 4.64171 4.66704 4.95121 4.96125 4.97996 5.00179 5.00955 5.01801 5.05449 5.09172 5.32701 5.35619 5.36964 5.39079 5.40559 5.42562 5.45514 5.55171 5.61582 5.62713 5.62982 5.64072 5.64940 5.65633 5.69308 5.81299 6.30786 6.31902 6.39326 6.42376 6.42719 6.45993 6.51702 6.62558 6.70982 14.54748 49.86040 49.87571 49.88346 49.89822 49.91427 49.91875 49.93894 49.96436 66.82123 66.83591 66.84392 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 0.964989 -0.447211 -0.390051 -0.358926 -0.896708 0.556680 0.531011 0.243881 0.393547 -0.653865 0.355045 -0.720987 0.378560 0.331357 0.387668 -0.551855 0.351693 -0.753707 0.311812 -0.562291 0.272787 0.327007 -0.598257 0.284973 0.295888 -0.673206 0.292524 0.327643 -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 0.964989 -0.447211 -0.390051 -0.358926 0.190983 0.032536 0.045241 0.043719 -0.048349 0.037503 -0.017396 -0.053039 -0.00000 -1.13983805e+00 -3.83075315e-01 2.41411239e-01 9.40649240e+01 8.88678825e-01 8.42768797e+01 -7.58097812e-01 1.74388570e-01 7.31750597e+01 -5.1923 -0.0009 -0.0003 0.0008 1.4797 4.2206 33.9278 51.3047 57.1071 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 33.9233 51.3025 57.1068 67.2610 74.9716 88.9796 96.0582 109.8553 112.7174 137.9105 144.0805 167.2281 178.8854 194.2327 201.8643 204.9640 216.2946 228.5811 260.8221 270.1407 280.0227 289.4455 290.7106 323.8860 341.7154 361.8424 372.2639 393.5795 405.1625 452.6217 476.5187 499.6507 505.7679 508.2174 516.8145 533.4146 549.4175 604.3842 649.2999 652.0190 685.7368 722.4652 739.9378 753.2740 806.8872 823.5144 895.1754 956.8423 1005.4310 1023.7311 1064.1474 1109.6923 1296.3081 1367.2585 1622.2123 1626.5737 1640.3985 1683.3708 1691.6733 1694.7065 1717.2178 1788.4338 2107.0775 2838.8758 3271.5587 3437.9142 3537.1002 3573.4323 3626.3291 3648.9488 3668.1260 3700.0492 3721.6586 3764.3586 3813.2883 3876.5585 3883.1479 3898.1392 5.7061 6.8656 8.0942 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5256,-1.1719,-.1976;.1316,-.26,-1.2183;-.4455,-2.1841,-.0955;1.7848,-1.6869,-.4879;.5966,-.466,1.115;1.3304,.3022,1.1721;-.2959,-.1183,1.4585;.6349,1.7993,-1.2725;-2.3723,1.8366,-.6362;-1.6907,.429,1.8851;-1.8763,1.2646,1.4126;2.2642,1.3676,1.1387;1.8453,2.0057,.516;-2.3658,-.2021,1.5818;3.0733,1.0277,.7025;.7028,2.5887,-.7191;-.2094,2.7379,-.4113;-2.0559,2.4911,.04;-2.6541,3.2443,.0163;-2.6092,.4386,-1.5756;-1.7131,.1161,-1.7568;-3.0053,-.2649,-1.0337;4.075,-.0823,-.3065;4.9154,-.4946,-.0879;3.4533,-.8013,-.5013;-3.0449,-1.5789,.4013;-2.1998,-2.037,.2371;-3.7053,-2.2559,.5782; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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/ CONF1 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 56 958.0790949157 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) -0.0310006276 0.000000 1.424312 0.000000 1.406334 2.301238 0.000000 1.391121 2.302750 2.318476 0.000000 1.492087 2.388117 2.345837 2.339232 0.000000 2.167257 2.732666 3.307903 2.630401 1.063922 0.000000 2.127796 2.714403 2.589302 3.252474 1.017574 1.704068 0.000000 3.161607 2.120645 4.291851 3.753914 3.291439 2.949809 3.464393 0.000000 4.200191 3.317291 4.491222 5.451540 4.145286 4.397132 3.538468 3.074041 0.000000 3.436930 3.664251 3.507355 4.710383 2.574052 3.106681 1.557855 4.154122 2.966987 0.000000 3.781309 3.643877 4.026745 5.072205 3.032933 3.356642 2.100475 3.715125 2.184252 0.977665 0.000000 3.355283 3.571104 4.634670 3.493741 2.478658 1.417108 2.977341 2.941934 4.986742 4.132698 4.150839 0.000000 3.513986 3.328371 4.814094 3.827143 2.833247 1.896668 3.159799 2.169454 4.375442 4.106499 3.899160 0.985042 0.000000 3.530815 3.752445 3.229399 4.869893 3.010495 3.752853 2.075190 4.599660 3.012641 0.972645 1.555399 4.908863 4.872691 0.000000 3.484171 3.741840 4.830523 3.232146 2.921516 1.945343 3.638165 3.231387 5.665772 4.944897 5.005848 0.979974 1.580850 5.645218 0.000000 3.800718 2.947952 4.948374 4.416435 3.564612 3.032921 3.614847 0.966382 3.166850 4.144275 3.598549 2.716690 1.780661 4.743298 3.174385 0.000000 3.984036 3.123315 4.937725 4.854056 3.639251 3.287954 3.414851 1.528242 2.353973 3.577491 2.876783 3.224688 2.370168 4.155216 3.865360 0.974260 0.000000 4.487562 3.733261 4.946597 5.699636 4.115316 4.188090 3.452298 3.072773 0.992822 2.791016 1.849482 4.597034 3.960016 3.118688 5.374842 2.862969 1.916853 0.000000 5.446021 4.643775 5.861551 6.653964 5.053762 5.086058 4.352910 3.816598 1.576950 3.513753 2.544416 5.382469 4.693411 3.796280 6.179515 3.498488 2.532925 0.962139 0.000000 3.784096 2.850899 3.708198 5.000813 4.281899 4.805093 3.855729 3.530930 1.700871 3.580517 3.185685 5.655110 5.164574 3.230919 6.150372 4.040485 3.521555 2.669992 3.226167 0.000000 3.016921 1.958155 3.107672 4.134783 3.731056 4.228012 3.521510 2.929298 2.156467 3.655366 3.374987 5.076319 4.625818 3.416624 5.457891 3.609261 3.308357 2.997728 3.716831 0.969422 0.000000 3.740144 3.142302 3.334066 5.026426 4.198931 4.897515 3.684160 4.191536 2.230500 3.275571 3.098142 5.928917 5.575420 2.693322 6.452453 4.689540 4.149858 3.106393 3.679774 0.972333 1.528942 0.000000 3.714486 4.051332 4.989629 2.802258 3.777166 3.141124 4.713926 4.038304 6.734890 6.189283 6.339327 2.733083 3.163486 6.712898 1.803802 4.321551 5.130329 6.658106 7.513360 6.823491 5.970319 7.119847 0.000000 4.443086 4.921107 5.620746 3.373714 4.483258 3.882585 5.448897 4.998798 7.671108 6.955985 7.174481 3.464294 4.005209 7.475845 2.517097 5.258402 6.067698 7.584845 8.443160 7.726771 6.862568 7.980218 0.961274 0.000000 2.966664 3.441032 4.156558 1.888987 3.299351 2.919731 4.285319 3.911708 6.396469 5.802522 6.027911 2.967844 3.391165 6.209657 2.222436 4.370881 5.094061 6.440849 7.344047 6.280529 5.395324 6.502630 0.970302 1.550050 0.000000 3.643163 3.801690 2.714793 4.912091 3.874065 4.824536 3.287504 5.268310 3.632435 2.840293 3.236283 6.116564 6.064348 1.936578 6.657111 5.715711 5.228298 4.203948 4.854321 2.858027 3.050270 1.946150 7.309820 8.048653 6.606502 0.000000 2.892247 3.272818 1.791659 4.065172 3.325453 4.336899 2.966107 5.003174 3.974551 3.009358 3.519448 5.686105 5.725711 2.280895 6.116737 5.544018 5.213585 4.534598 5.305378 3.095450 2.974592 2.324624 6.594651 7.287690 5.833510 0.975159 0.000000 4.435906 4.683249 3.329495 5.621551 4.690254 5.679396 4.119257 6.221532 4.472182 3.602203 4.054059 7.005682 6.998168 2.649520 7.533057 6.677167 6.175648 5.054100 5.627922 3.619461 3.879085 2.655614 8.126510 8.823939 7.384221 0.962173 1.559082 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:.573,-1.2247,-.193;.1682,-.3259,-1.2211;-.3841,-2.2494,-.085;1.8398,-1.7244,-.4776;.6321,-.5082,1.1145;1.3551,.2705,1.1671;-.2658,-.1704,1.4539;.643,1.7398,-1.2897;-2.3655,1.7401,-.6584;-1.6687,.3607,1.8743;-1.865,1.1901,1.3954;2.2741,1.3484,1.1273;1.8475,1.976,.4992;-2.3344,-.282,1.5746;3.0885,1.0166,.6949;.6991,2.534,-.742;-.2156,2.6729,-.4367;-2.0593,2.4038,.0135;-2.6678,3.1485,-.0167;-2.5814,.3321,-1.5878;-1.6806,.0207,-1.7652;-2.9686,-.3729,-1.0414;4.1072,-.0869,-.3043;4.9528,-.4859,-.0814;3.4958,-.8159,-.4949;-2.9925,-1.6767,.4032;-2.1409,-2.1242,.2437;-3.6438,-2.3615,.584; 0.7352707 0.4583434 0.3628485 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= 1.52D-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 -936.515238565241 -936.515238565 1 9.336455204381e+02 -4.136881556191e+03 1.308672702900e+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. PT72.700S Fri May 5 10:41:32 2023 -24.66497 -24.66307 -24.65947 -19.17151 -19.16954 -19.15542 -19.14510 -19.14482 -19.14181 -19.13652 -19.12902 -6.88254 -1.21999 -1.17847 -1.17448 -1.07258 -1.06123 -1.04834 -1.03862 -1.03261 -1.02834 -1.02341 -1.01344 -0.60850 -0.59338 -0.58800 -0.57284 -0.56626 -0.55722 -0.55395 -0.54998 -0.54338 -0.53359 -0.52091 -0.51312 -0.45866 -0.45261 -0.44203 -0.43846 -0.43465 -0.42540 -0.41806 -0.41400 -0.41029 -0.40535 -0.39195 -0.38858 -0.38797 -0.37637 -0.36488 -0.35137 -0.34448 -0.34249 -0.33705 -0.33547 -0.32235 -0.02108 0.00029 0.01097 0.03344 0.04684 0.04902 0.06840 0.07944 0.08608 0.09437 0.10277 0.10515 0.12628 0.12788 0.13217 0.13798 0.14453 0.14728 0.15426 0.15898 0.16423 0.16663 0.17741 0.18393 0.18656 0.19240 0.19788 0.20742 0.20968 0.21267 0.21738 0.22293 0.22508 0.22774 0.23884 0.24219 0.24938 0.25480 0.25664 0.26109 0.26982 0.27139 0.27509 0.27842 0.28553 0.28932 0.29609 0.30199 0.31049 0.31460 0.32455 0.33728 0.35036 0.35970 0.36870 0.38379 0.38779 0.40862 0.41452 0.42058 0.43061 0.43753 0.44966 0.46780 0.48531 0.49417 0.49971 0.51178 0.51673 0.52668 0.53074 0.53413 0.54528 0.54950 0.55648 0.57115 0.58262 0.59848 0.60909 0.61103 0.62170 0.63118 0.63654 0.65178 0.65999 0.68604 0.69016 0.77273 0.91561 0.92064 0.93979 0.95109 0.95731 0.95990 0.96439 0.97721 0.98628 0.99196 1.00333 1.00769 1.02042 1.03173 1.03404 1.03806 1.04001 1.05110 1.06936 1.07131 1.08807 1.09634 1.10106 1.11682 1.16082 1.17786 1.21254 1.23618 1.24986 1.25069 1.26221 1.27088 1.27874 1.29717 1.30681 1.31160 1.32344 1.33960 1.35456 1.35833 1.36681 1.38001 1.38327 1.38637 1.39300 1.41200 1.41835 1.43277 1.44365 1.45744 1.46539 1.47971 1.49339 1.49685 1.50873 1.52423 1.54495 1.55160 1.55862 1.56507 1.57363 1.57963 1.61662 1.63507 1.65642 1.66253 1.68221 1.70396 1.71708 1.73103 1.75028 1.75321 1.76490 1.79098 1.82652 1.83760 1.87572 1.96764 1.99359 2.00513 2.01281 2.02257 2.06508 2.09384 2.11673 2.13345 2.16429 2.20384 2.22028 2.22929 2.24566 2.25674 2.28453 2.30618 2.31974 2.34851 2.36847 2.38900 2.40263 2.42708 2.46426 2.47591 2.50787 2.57822 2.60744 2.63897 2.65751 2.66895 2.68108 2.71640 2.72953 2.77294 2.81801 2.84859 2.87158 2.90724 3.03851 3.05917 3.09068 3.09919 3.10827 3.11341 3.11712 3.12549 3.14523 3.15159 3.16125 3.17081 3.19094 3.20899 3.23456 3.27604 3.28640 3.29871 3.30317 3.31934 3.32517 3.33855 3.36236 3.45087 3.60207 3.64501 3.67631 3.69755 3.70375 3.70504 3.72646 3.77332 3.78659 3.79660 3.81313 3.82034 3.83000 3.83494 3.87032 3.87268 3.87984 3.88493 3.89609 3.90605 3.91267 3.92533 3.93209 3.94675 3.96438 4.07348 4.22733 4.24330 4.38394 4.64171 4.66704 4.95121 4.96125 4.97996 5.00179 5.00955 5.01801 5.05449 5.09172 5.32701 5.35619 5.36964 5.39079 5.40559 5.42562 5.45514 5.55171 5.61582 5.62713 5.62982 5.64072 5.64940 5.65633 5.69308 5.81299 6.30786 6.31902 6.39326 6.42376 6.42719 6.45993 6.51702 6.62558 6.70982 14.54748 49.86040 49.87571 49.88346 49.89822 49.91427 49.91875 49.93894 49.96436 66.82123 66.83591 66.84392 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 0.964989 -0.447211 -0.390052 -0.358926 -0.896708 0.556680 0.531010 0.243881 0.393546 -0.653866 0.355045 -0.720987 0.378560 0.331357 0.387668 -0.551855 0.351693 -0.753707 0.311812 -0.562291 0.272787 0.327007 -0.598257 0.284973 0.295888 -0.673205 0.292523 0.327643 -0.00000 -2.8972 -0.9737 0.6136 3.1174 -51.7079 -71.6733 -84.8388 -3.0592 -2.3301 -1.4784 17.6987 -2.2666 -15.4321 -3.0592 -2.3301 -1.4784 27.0510 -3.9741 -14.5169 -59.5155 -41.7735 21.1125 5.1792 -11.1864 8.2533 4.5052 -1405.7631 -1025.0198 -552.6703 -59.7213 -31.8369 -49.3666 11.5202 -15.7892 -5.6526 -356.7652 -495.5011 -277.9319 -18.0142 -13.3603 0.3463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5152386 RMSD=5.230e-09 Dipole=-1.1446495,-0.3690363,0.2405088 Quadrupole=13.087147,-1.6040574,-11.4830897,-2.4676161,-1.8045427,-0.9983745 PG=C01 [X(B1F3H16O8)] 0 0.5255654738 -1.1719259778 -0.1975862755 0 0.1315898052 -0.260017339 -1.2183065709 0 -0.4454825758 -2.1840599007 -0.0954776256 0 1.7848039098 -1.6869360001 -0.4879337815 0 0.5965901459 -0.4660050826 1.1150269059 0 1.33041546 0.3022200776 1.1721258895 0 -0.2959368354 -0.118297219 1.4584677677 0 0.6348937351 1.7993223289 -1.2725226724 0 -2.3723337458 1.83662993 -0.6361906226 0 -1.6906802685 0.4290299703 1.8851235909 0 -1.8763114993 1.2645654676 1.4126289333 0 2.2641961999 1.3676454351 1.1387020655 0 1.8452862446 2.0056831249 0.5160225492 0 -2.3657618944 -0.2020896951 1.5818230198 0 3.0732545774 1.0277309205 0.7025474084 0 0.7028099759 2.5886610942 -0.7191451842 0 -0.2093937105 2.7378979614 -0.4112564855 0 -2.0559399041 2.4910751078 0.0400428029 0 -2.654063663 3.2443330299 0.016321753 0 -2.6091952764 0.4386161659 -1.5755609519 0 -1.713120123 0.1161306094 -1.7567562891 0 -3.0052823434 -0.2649124524 -1.0337170612 0 4.0749698795 -0.0823003804 -0.3064620097 0 4.9153569817 -0.4946445192 -0.087900998 0 3.4532783432 -0.8013364871 -0.5013278174 0 -3.0449114143 -1.578884932 0.4013455459 0 -2.1998435758 -2.0369518368 0.2371174399 0 -3.7053276638 -2.2559109039 0.5781595491 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:.5256,-1.1719,-.1976;.1316,-.26,-1.2183;-.4455,-2.1841,-.0955;1.7848,-1.6869,-.4879;.5966,-.466,1.115;1.3304,.3022,1.1721;-.2959,-.1183,1.4585;.6349,1.7993,-1.2725;-2.3723,1.8366,-.6362;-1.6907,.429,1.8851;-1.8763,1.2646,1.4126;2.2642,1.3676,1.1387;1.8453,2.0057,.516;-2.3658,-.2021,1.5818;3.0733,1.0277,.7025;.7028,2.5887,-.7191;-.2094,2.7379,-.4113;-2.0559,2.4911,.04;-2.6541,3.2443,.0163;-2.6092,.4386,-1.5756;-1.7131,.1161,-1.7568;-3.0053,-.2649,-1.0337;4.075,-.0823,-.3065;4.9154,-.4946,-.0879;3.4533,-.8013,-.5013;-3.0449,-1.5789,.4013;-2.1998,-2.037,.2371;-3.7053,-2.2559,.5782; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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/ CONF1 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 56 958.0790949157 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) -0.0310006276 0.000000 1.424312 0.000000 1.406334 2.301238 0.000000 1.391121 2.302750 2.318476 0.000000 1.492087 2.388117 2.345837 2.339232 0.000000 2.167257 2.732666 3.307903 2.630401 1.063922 0.000000 2.127796 2.714403 2.589302 3.252474 1.017574 1.704068 0.000000 3.161607 2.120645 4.291851 3.753914 3.291439 2.949809 3.464393 0.000000 4.200191 3.317291 4.491222 5.451540 4.145286 4.397132 3.538468 3.074041 0.000000 3.436930 3.664251 3.507355 4.710383 2.574052 3.106681 1.557855 4.154122 2.966987 0.000000 3.781309 3.643877 4.026745 5.072205 3.032933 3.356642 2.100475 3.715125 2.184252 0.977665 0.000000 3.355283 3.571104 4.634670 3.493741 2.478658 1.417108 2.977341 2.941934 4.986742 4.132698 4.150839 0.000000 3.513986 3.328371 4.814094 3.827143 2.833247 1.896668 3.159799 2.169454 4.375442 4.106499 3.899160 0.985042 0.000000 3.530815 3.752445 3.229399 4.869893 3.010495 3.752853 2.075190 4.599660 3.012641 0.972645 1.555399 4.908863 4.872691 0.000000 3.484171 3.741840 4.830523 3.232146 2.921516 1.945343 3.638165 3.231387 5.665772 4.944897 5.005848 0.979974 1.580850 5.645218 0.000000 3.800718 2.947952 4.948374 4.416435 3.564612 3.032921 3.614847 0.966382 3.166850 4.144275 3.598549 2.716690 1.780661 4.743298 3.174385 0.000000 3.984036 3.123315 4.937725 4.854056 3.639251 3.287954 3.414851 1.528242 2.353973 3.577491 2.876783 3.224688 2.370168 4.155216 3.865360 0.974260 0.000000 4.487562 3.733261 4.946597 5.699636 4.115316 4.188090 3.452298 3.072773 0.992822 2.791016 1.849482 4.597034 3.960016 3.118688 5.374842 2.862969 1.916853 0.000000 5.446021 4.643775 5.861551 6.653964 5.053762 5.086058 4.352910 3.816598 1.576950 3.513753 2.544416 5.382469 4.693411 3.796280 6.179515 3.498488 2.532925 0.962139 0.000000 3.784096 2.850899 3.708198 5.000813 4.281899 4.805093 3.855729 3.530930 1.700871 3.580517 3.185685 5.655110 5.164574 3.230919 6.150372 4.040485 3.521555 2.669992 3.226167 0.000000 3.016921 1.958155 3.107672 4.134783 3.731056 4.228012 3.521510 2.929298 2.156467 3.655366 3.374987 5.076319 4.625818 3.416624 5.457891 3.609261 3.308357 2.997728 3.716831 0.969422 0.000000 3.740144 3.142302 3.334066 5.026426 4.198931 4.897515 3.684160 4.191536 2.230500 3.275571 3.098142 5.928917 5.575420 2.693322 6.452453 4.689540 4.149858 3.106393 3.679774 0.972333 1.528942 0.000000 3.714486 4.051332 4.989629 2.802258 3.777166 3.141124 4.713926 4.038304 6.734890 6.189283 6.339327 2.733083 3.163486 6.712898 1.803802 4.321551 5.130329 6.658106 7.513360 6.823491 5.970319 7.119847 0.000000 4.443086 4.921107 5.620746 3.373714 4.483258 3.882585 5.448897 4.998798 7.671108 6.955985 7.174481 3.464294 4.005209 7.475845 2.517097 5.258402 6.067698 7.584845 8.443160 7.726771 6.862568 7.980218 0.961274 0.000000 2.966664 3.441032 4.156558 1.888987 3.299351 2.919731 4.285319 3.911708 6.396469 5.802522 6.027911 2.967844 3.391165 6.209657 2.222436 4.370881 5.094061 6.440849 7.344047 6.280529 5.395324 6.502630 0.970302 1.550050 0.000000 3.643163 3.801690 2.714793 4.912091 3.874065 4.824536 3.287504 5.268310 3.632435 2.840293 3.236283 6.116564 6.064348 1.936578 6.657111 5.715711 5.228298 4.203948 4.854321 2.858027 3.050270 1.946150 7.309820 8.048653 6.606502 0.000000 2.892247 3.272818 1.791659 4.065172 3.325453 4.336899 2.966107 5.003174 3.974551 3.009358 3.519448 5.686105 5.725711 2.280895 6.116737 5.544018 5.213585 4.534598 5.305378 3.095450 2.974592 2.324624 6.594651 7.287690 5.833510 0.975159 0.000000 4.435906 4.683249 3.329495 5.621551 4.690254 5.679396 4.119257 6.221532 4.472182 3.602203 4.054059 7.005682 6.998168 2.649520 7.533057 6.677167 6.175648 5.054100 5.627922 3.619461 3.879085 2.655614 8.126510 8.823939 7.384221 0.962173 1.559082 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:.573,-1.2247,-.193;.1682,-.3259,-1.2211;-.3841,-2.2494,-.085;1.8398,-1.7244,-.4776;.6321,-.5082,1.1145;1.3551,.2705,1.1671;-.2658,-.1704,1.4539;.643,1.7398,-1.2897;-2.3655,1.7401,-.6584;-1.6687,.3607,1.8743;-1.865,1.1901,1.3954;2.2741,1.3484,1.1273;1.8475,1.976,.4992;-2.3344,-.282,1.5746;3.0885,1.0166,.6949;.6991,2.534,-.742;-.2156,2.6729,-.4367;-2.0593,2.4038,.0135;-2.6678,3.1485,-.0167;-2.5814,.3321,-1.5878;-1.6806,.0207,-1.7652;-2.9686,-.3729,-1.0414;4.1072,-.0869,-.3043;4.9528,-.4859,-.0814;3.4958,-.8159,-.4949;-2.9925,-1.6767,.4032;-2.1409,-2.1242,.2437;-3.6438,-2.3615,.584; 0.7352707 0.4583434 0.3628485 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= 1.52D-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 -936.515238565241 -936.515238565 1 9.336455204381e+02 -4.136881556191e+03 1.308672702900e+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 7.4967 165.38 0.0160 0.000 56 57 0.66243 56 58 0.18555 56 59 0.11743 -936.239738522 2 Singlet-A 7.7137 160.73 0.0469 0.000 54 57 0.65780 55 57 -0.21991 3 Singlet-A 7.8930 157.08 0.0135 0.000 52 57 -0.31250 53 57 -0.38551 55 57 0.42566 55 58 0.17602 4 Singlet-A 7.9418 156.12 0.0630 0.000 52 57 0.32291 53 57 0.31458 53 58 0.14598 54 57 0.15505 55 57 0.29060 55 58 0.33532 55 59 -0.11937 5 Singlet-A 8.0430 154.15 0.0012 0.000 51 57 0.30941 51 59 0.13017 52 57 0.39444 52 58 0.15017 53 57 -0.18860 53 58 -0.20787 55 57 0.18166 55 58 -0.19037 55 59 0.13082 6 Singlet-A 8.1038 152.99 0.0507 0.000 50 57 -0.12189 51 57 0.51211 51 59 0.15875 52 57 -0.15162 53 58 0.15666 55 57 -0.18857 56 58 -0.23475 7 Singlet-A 8.1176 152.74 0.0266 0.000 51 57 0.19379 56 57 -0.18981 56 58 0.62316 8 Singlet-A 8.2343 150.57 0.0627 0.000 50 57 0.63640 50 58 -0.17933 50 59 -0.10708 51 57 0.13449 9 Singlet-A 8.2886 149.58 0.0066 0.000 52 57 -0.25476 53 57 0.39005 54 57 0.11091 55 57 0.32660 55 58 -0.32465 55 59 0.10737 56 59 0.13574 10 Singlet-A 8.4018 147.57 0.0019 0.000 52 57 0.14153 53 57 -0.15571 56 57 -0.10256 56 59 0.64807 11 Singlet-A 8.5257 145.42 0.0138 0.000 53 58 0.11327 54 58 0.52838 54 59 0.31270 55 58 -0.25393 55 59 -0.11101 12 Singlet-A 8.5551 144.92 0.0170 0.000 52 57 0.10544 52 58 -0.24743 52 59 0.10293 53 57 -0.12011 53 58 0.44232 54 58 -0.23686 54 59 -0.12426 55 58 -0.27606 56 59 -0.16801 13 Singlet-A 8.7062 142.41 0.0118 0.000 52 58 0.52268 52 59 0.18843 53 58 0.27885 53 59 0.23500 54 59 -0.12489 14 Singlet-A 8.8124 140.69 0.0079 0.000 51 57 0.10846 51 58 -0.16015 51 59 -0.21278 53 59 0.10533 54 58 -0.28990 54 59 0.37539 55 59 -0.36671 15 Singlet-A 8.8402 140.25 0.0144 0.000 51 57 -0.19499 51 58 0.30945 51 59 0.33392 52 59 0.21992 54 58 -0.14764 54 59 0.35947 16 Singlet-A 8.8670 139.83 0.0012 0.000 49 57 -0.12808 51 58 -0.17836 51 59 -0.18915 52 58 0.12354 53 58 0.20290 53 59 -0.12918 54 59 0.21858 55 58 0.13892 55 59 0.49641 17 Singlet-A 8.9153 139.07 0.0113 0.000 49 57 0.56272 52 58 0.11645 52 59 -0.16830 53 59 -0.12253 54 59 0.13421 56 60 -0.23751 18 Singlet-A 8.9570 138.42 0.0037 0.000 49 57 0.19819 56 60 0.60008 56 61 -0.17591 19 Singlet-A 9.0041 137.70 0.0101 0.000 49 57 0.24676 51 58 -0.14187 52 58 -0.26683 52 59 0.26387 53 59 0.47210 55 59 0.11059 20 Singlet-A 9.0703 136.69 0.0020 0.000 49 57 0.10870 51 58 -0.24457 52 59 0.47197 53 58 -0.20156 53 59 -0.33347 PT4958.200S Fri May 5 10:51:52 2023 -24.66497 -24.66307 -24.65947 -19.17151 -19.16954 -19.15542 -19.14510 -19.14482 -19.14181 -19.13652 -19.12902 -6.88254 -1.21999 -1.17847 -1.17448 -1.07258 -1.06123 -1.04834 -1.03862 -1.03261 -1.02834 -1.02341 -1.01344 -0.60850 -0.59338 -0.58800 -0.57284 -0.56626 -0.55722 -0.55395 -0.54998 -0.54338 -0.53359 -0.52091 -0.51312 -0.45866 -0.45261 -0.44203 -0.43846 -0.43465 -0.42540 -0.41806 -0.41400 -0.41029 -0.40535 -0.39195 -0.38858 -0.38797 -0.37637 -0.36488 -0.35137 -0.34448 -0.34249 -0.33705 -0.33547 -0.32235 -0.02108 0.00029 0.01097 0.03344 0.04684 0.04902 0.06840 0.07944 0.08608 0.09437 0.10277 0.10515 0.12628 0.12788 0.13217 0.13798 0.14453 0.14728 0.15426 0.15898 0.16423 0.16663 0.17741 0.18393 0.18656 0.19240 0.19788 0.20742 0.20968 0.21267 0.21738 0.22293 0.22508 0.22774 0.23884 0.24219 0.24938 0.25480 0.25664 0.26109 0.26982 0.27139 0.27509 0.27842 0.28553 0.28932 0.29609 0.30199 0.31049 0.31460 0.32455 0.33728 0.35036 0.35970 0.36870 0.38379 0.38779 0.40862 0.41452 0.42058 0.43061 0.43753 0.44966 0.46780 0.48531 0.49417 0.49971 0.51178 0.51673 0.52668 0.53074 0.53413 0.54528 0.54950 0.55648 0.57115 0.58262 0.59848 0.60909 0.61103 0.62170 0.63118 0.63654 0.65178 0.65999 0.68604 0.69016 0.77273 0.91561 0.92064 0.93979 0.95109 0.95731 0.95990 0.96439 0.97721 0.98628 0.99196 1.00333 1.00769 1.02042 1.03173 1.03404 1.03806 1.04001 1.05110 1.06936 1.07131 1.08807 1.09634 1.10106 1.11682 1.16082 1.17786 1.21254 1.23618 1.24986 1.25069 1.26221 1.27088 1.27874 1.29717 1.30681 1.31160 1.32344 1.33960 1.35456 1.35833 1.36681 1.38001 1.38327 1.38637 1.39300 1.41200 1.41835 1.43277 1.44365 1.45744 1.46539 1.47971 1.49339 1.49685 1.50873 1.52423 1.54495 1.55160 1.55862 1.56507 1.57363 1.57963 1.61662 1.63507 1.65642 1.66253 1.68221 1.70396 1.71708 1.73103 1.75028 1.75321 1.76490 1.79098 1.82652 1.83760 1.87572 1.96764 1.99359 2.00513 2.01281 2.02257 2.06508 2.09384 2.11673 2.13345 2.16429 2.20384 2.22028 2.22929 2.24566 2.25674 2.28453 2.30618 2.31974 2.34851 2.36847 2.38900 2.40263 2.42708 2.46426 2.47591 2.50787 2.57822 2.60744 2.63897 2.65751 2.66895 2.68108 2.71640 2.72953 2.77294 2.81801 2.84859 2.87158 2.90724 3.03851 3.05917 3.09068 3.09919 3.10827 3.11341 3.11712 3.12549 3.14523 3.15159 3.16125 3.17081 3.19094 3.20899 3.23456 3.27604 3.28640 3.29871 3.30317 3.31934 3.32517 3.33855 3.36236 3.45087 3.60207 3.64501 3.67631 3.69755 3.70375 3.70504 3.72646 3.77332 3.78659 3.79660 3.81313 3.82034 3.83000 3.83494 3.87032 3.87268 3.87984 3.88493 3.89609 3.90605 3.91267 3.92533 3.93209 3.94675 3.96438 4.07348 4.22733 4.24330 4.38394 4.64171 4.66704 4.95121 4.96125 4.97996 5.00179 5.00955 5.01801 5.05449 5.09172 5.32701 5.35619 5.36964 5.39079 5.40559 5.42562 5.45514 5.55171 5.61582 5.62713 5.62982 5.64072 5.64940 5.65633 5.69308 5.81299 6.30786 6.31902 6.39326 6.42376 6.42719 6.45993 6.51702 6.62558 6.70982 14.54748 49.86040 49.87571 49.88346 49.89822 49.91427 49.91875 49.93894 49.96436 66.82123 66.83591 66.84392 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 0.964989 -0.447211 -0.390052 -0.358926 -0.896708 0.556680 0.531010 0.243881 0.393546 -0.653866 0.355045 -0.720987 0.378560 0.331357 0.387668 -0.551855 0.351693 -0.753707 0.311812 -0.562291 0.272787 0.327007 -0.598257 0.284973 0.295888 -0.673205 0.292523 0.327643 -0.00000 -2.8972 -0.9737 0.6136 3.1174 -51.7079 -71.6733 -84.8388 -3.0592 -2.3301 -1.4784 17.6987 -2.2666 -15.4321 -3.0592 -2.3301 -1.4784 27.0510 -3.9741 -14.5169 -59.5155 -41.7735 21.1125 5.1792 -11.1864 8.2533 4.5052 -1405.7631 -1025.0198 -552.6703 -59.7213 -31.8369 -49.3666 11.5202 -15.7892 -5.6526 -356.7652 -495.5011 -277.9319 -18.0142 -13.3603 0.3463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5152386 RMSD=5.229e-09 PG=C01 [X(B1F3H16O8)] 0 0.5255654738 -1.1719259778 -0.1975862755 0 0.1315898052 -0.260017339 -1.2183065709 0 -0.4454825758 -2.1840599007 -0.0954776256 0 1.7848039098 -1.6869360001 -0.4879337815 0 0.5965901459 -0.4660050826 1.1150269059 0 1.33041546 0.3022200776 1.1721258895 0 -0.2959368354 -0.118297219 1.4584677677 0 0.6348937351 1.7993223289 -1.2725226724 0 -2.3723337458 1.83662993 -0.6361906226 0 -1.6906802685 0.4290299703 1.8851235909 0 -1.8763114993 1.2645654676 1.4126289333 0 2.2641961999 1.3676454351 1.1387020655 0 1.8452862446 2.0056831249 0.5160225492 0 -2.3657618944 -0.2020896951 1.5818230198 0 3.0732545774 1.0277309205 0.7025474084 0 0.7028099759 2.5886610942 -0.7191451842 0 -0.2093937105 2.7378979614 -0.4112564855 0 -2.0559399041 2.4910751078 0.0400428029 0 -2.654063663 3.2443330299 0.016321753 0 -2.6091952764 0.4386161659 -1.5755609519 0 -1.713120123 0.1161306094 -1.7567562891 0 -3.0052823434 -0.2649124524 -1.0337170612 0 4.0749698795 -0.0823003804 -0.3064620097 0 4.9153569817 -0.4946445192 -0.087900998 0 3.4532783432 -0.8013364871 -0.5013278174 0 -3.0449114143 -1.578884932 0.4013455459 0 -2.1998435758 -2.0369518368 0.2371174399 0 -3.7053276638 -2.2559109039 0.5781595491 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:.5256,-1.1719,-.1976;.1316,-.26,-1.2183;-.4455,-2.1841,-.0955;1.7848,-1.6869,-.4879;.5966,-.466,1.115;1.3304,.3022,1.1721;-.2959,-.1183,1.4585;.6349,1.7993,-1.2725;-2.3723,1.8366,-.6362;-1.6907,.429,1.8851;-1.8763,1.2646,1.4126;2.2642,1.3676,1.1387;1.8453,2.0057,.516;-2.3658,-.2021,1.5818;3.0733,1.0277,.7025;.7028,2.5887,-.7191;-.2094,2.7379,-.4113;-2.0559,2.4911,.04;-2.6541,3.2443,.0163;-2.6092,.4386,-1.5756;-1.7131,.1161,-1.7568;-3.0053,-.2649,-1.0337;4.075,-.0823,-.3065;4.9154,-.4946,-.0879;3.4533,-.8013,-.5013;-3.0449,-1.5789,.4013;-2.1998,-2.037,.2371;-3.7053,-2.2559,.5782; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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/ CONF1 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 56 958.0790949157 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) -0.0310006276 0.000000 1.424312 0.000000 1.406334 2.301238 0.000000 1.391121 2.302750 2.318476 0.000000 1.492087 2.388117 2.345837 2.339232 0.000000 2.167257 2.732666 3.307903 2.630401 1.063922 0.000000 2.127796 2.714403 2.589302 3.252474 1.017574 1.704068 0.000000 3.161607 2.120645 4.291851 3.753914 3.291439 2.949809 3.464393 0.000000 4.200191 3.317291 4.491222 5.451540 4.145286 4.397132 3.538468 3.074041 0.000000 3.436930 3.664251 3.507355 4.710383 2.574052 3.106681 1.557855 4.154122 2.966987 0.000000 3.781309 3.643877 4.026745 5.072205 3.032933 3.356642 2.100475 3.715125 2.184252 0.977665 0.000000 3.355283 3.571104 4.634670 3.493741 2.478658 1.417108 2.977341 2.941934 4.986742 4.132698 4.150839 0.000000 3.513986 3.328371 4.814094 3.827143 2.833247 1.896668 3.159799 2.169454 4.375442 4.106499 3.899160 0.985042 0.000000 3.530815 3.752445 3.229399 4.869893 3.010495 3.752853 2.075190 4.599660 3.012641 0.972645 1.555399 4.908863 4.872691 0.000000 3.484171 3.741840 4.830523 3.232146 2.921516 1.945343 3.638165 3.231387 5.665772 4.944897 5.005848 0.979974 1.580850 5.645218 0.000000 3.800718 2.947952 4.948374 4.416435 3.564612 3.032921 3.614847 0.966382 3.166850 4.144275 3.598549 2.716690 1.780661 4.743298 3.174385 0.000000 3.984036 3.123315 4.937725 4.854056 3.639251 3.287954 3.414851 1.528242 2.353973 3.577491 2.876783 3.224688 2.370168 4.155216 3.865360 0.974260 0.000000 4.487562 3.733261 4.946597 5.699636 4.115316 4.188090 3.452298 3.072773 0.992822 2.791016 1.849482 4.597034 3.960016 3.118688 5.374842 2.862969 1.916853 0.000000 5.446021 4.643775 5.861551 6.653964 5.053762 5.086058 4.352910 3.816598 1.576950 3.513753 2.544416 5.382469 4.693411 3.796280 6.179515 3.498488 2.532925 0.962139 0.000000 3.784096 2.850899 3.708198 5.000813 4.281899 4.805093 3.855729 3.530930 1.700871 3.580517 3.185685 5.655110 5.164574 3.230919 6.150372 4.040485 3.521555 2.669992 3.226167 0.000000 3.016921 1.958155 3.107672 4.134783 3.731056 4.228012 3.521510 2.929298 2.156467 3.655366 3.374987 5.076319 4.625818 3.416624 5.457891 3.609261 3.308357 2.997728 3.716831 0.969422 0.000000 3.740144 3.142302 3.334066 5.026426 4.198931 4.897515 3.684160 4.191536 2.230500 3.275571 3.098142 5.928917 5.575420 2.693322 6.452453 4.689540 4.149858 3.106393 3.679774 0.972333 1.528942 0.000000 3.714486 4.051332 4.989629 2.802258 3.777166 3.141124 4.713926 4.038304 6.734890 6.189283 6.339327 2.733083 3.163486 6.712898 1.803802 4.321551 5.130329 6.658106 7.513360 6.823491 5.970319 7.119847 0.000000 4.443086 4.921107 5.620746 3.373714 4.483258 3.882585 5.448897 4.998798 7.671108 6.955985 7.174481 3.464294 4.005209 7.475845 2.517097 5.258402 6.067698 7.584845 8.443160 7.726771 6.862568 7.980218 0.961274 0.000000 2.966664 3.441032 4.156558 1.888987 3.299351 2.919731 4.285319 3.911708 6.396469 5.802522 6.027911 2.967844 3.391165 6.209657 2.222436 4.370881 5.094061 6.440849 7.344047 6.280529 5.395324 6.502630 0.970302 1.550050 0.000000 3.643163 3.801690 2.714793 4.912091 3.874065 4.824536 3.287504 5.268310 3.632435 2.840293 3.236283 6.116564 6.064348 1.936578 6.657111 5.715711 5.228298 4.203948 4.854321 2.858027 3.050270 1.946150 7.309820 8.048653 6.606502 0.000000 2.892247 3.272818 1.791659 4.065172 3.325453 4.336899 2.966107 5.003174 3.974551 3.009358 3.519448 5.686105 5.725711 2.280895 6.116737 5.544018 5.213585 4.534598 5.305378 3.095450 2.974592 2.324624 6.594651 7.287690 5.833510 0.975159 0.000000 4.435906 4.683249 3.329495 5.621551 4.690254 5.679396 4.119257 6.221532 4.472182 3.602203 4.054059 7.005682 6.998168 2.649520 7.533057 6.677167 6.175648 5.054100 5.627922 3.619461 3.879085 2.655614 8.126510 8.823939 7.384221 0.962173 1.559082 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:.573,-1.2247,-.193;.1682,-.3259,-1.2211;-.3841,-2.2494,-.085;1.8398,-1.7244,-.4776;.6321,-.5082,1.1145;1.3551,.2705,1.1671;-.2658,-.1704,1.4539;.643,1.7398,-1.2897;-2.3655,1.7401,-.6584;-1.6687,.3607,1.8743;-1.865,1.1901,1.3954;2.2741,1.3484,1.1273;1.8475,1.976,.4992;-2.3344,-.282,1.5746;3.0885,1.0166,.6949;.6991,2.534,-.742;-.2156,2.6729,-.4367;-2.0593,2.4038,.0135;-2.6678,3.1485,-.0167;-2.5814,.3321,-1.5878;-1.6806,.0207,-1.7652;-2.9686,-.3729,-1.0414;4.1072,-.0869,-.3043;4.9528,-.4859,-.0814;3.4958,-.8159,-.4949;-2.9925,-1.6767,.4032;-2.1409,-2.1242,.2437;-3.6438,-2.3615,.584; 0.7352707 0.4583434 0.3628485 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.65D-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 -936.521606222446 -936.562873313285 -0.041267090839 -936.563092743474 -0.000219430189 -936.563394543962 -0.000301800488 -936.563413250428 -0.000018706466 -936.563414649103 -0.000001398675 -936.563414756880 -0.000000107778 -936.563414771480 -0.000000014600 -936.563414771641 -0.000000000161 -936.563414771754 -0.000000000113 -936.563414772 10 9.335068837257e+02 -4.137140056213e+03 1.309021663427e+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. PT2523.900S Fri May 5 10:57:08 2023 -24.66165 -24.65899 -24.65657 -19.16851 -19.16565 -19.15329 -19.14383 -19.14341 -19.14004 -19.13577 -19.12830 -6.87052 -1.21463 -1.17390 -1.16969 -1.06849 -1.05732 -1.04521 -1.03606 -1.02976 -1.02546 -1.02060 -1.01115 -0.60348 -0.58916 -0.58386 -0.56955 -0.56326 -0.55373 -0.55096 -0.54759 -0.54032 -0.53042 -0.51636 -0.50910 -0.45684 -0.45066 -0.43939 -0.43627 -0.43278 -0.42381 -0.41629 -0.41222 -0.40862 -0.40419 -0.39069 -0.38739 -0.38600 -0.37485 -0.36267 -0.34985 -0.34348 -0.34168 -0.33598 -0.33485 -0.32222 -0.02038 0.00047 0.01049 0.03280 0.04609 0.04839 0.06814 0.07833 0.08494 0.09331 0.10188 0.10391 0.12533 0.12805 0.13123 0.13655 0.14363 0.14562 0.15297 0.15691 0.16114 0.16565 0.17388 0.18199 0.18433 0.18837 0.19313 0.20255 0.20514 0.20793 0.21621 0.21998 0.22130 0.22331 0.23455 0.23741 0.24491 0.25007 0.25282 0.25683 0.25961 0.26325 0.26919 0.27045 0.27964 0.28109 0.28835 0.28982 0.29583 0.30583 0.31465 0.32415 0.33996 0.34834 0.35923 0.37385 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5.74056 5.74683 5.75604 5.76652 5.77705 5.79042 5.81069 5.81551 5.84234 5.88527 5.92812 6.09374 6.42944 6.47299 6.51005 6.54399 6.57462 6.61527 6.63805 6.63931 6.63984 6.65879 6.66969 6.70542 6.73103 6.73425 6.75713 6.79792 6.85748 6.88503 6.90881 6.92479 6.94576 6.94921 6.98096 6.98588 6.99303 7.00360 7.00977 7.01384 7.02242 7.04770 7.05208 7.06684 7.08010 7.12900 7.13653 7.14190 7.18258 7.22022 7.34946 7.36589 7.40412 7.44752 7.47393 7.65436 8.04273 8.06116 14.32066 14.33914 14.34271 14.36767 14.37692 14.38428 14.38693 14.39765 14.40373 14.41304 14.41986 14.42390 14.42827 14.43488 14.44459 14.44912 14.45627 14.45701 14.46584 14.46965 14.48165 14.49069 14.50350 14.58841 14.65246 14.65586 14.65955 14.67514 14.68232 14.68420 14.71258 14.78761 14.92118 15.02443 15.02986 15.04318 15.05330 15.07112 15.08155 15.09361 16.01473 19.33439 19.34508 19.36305 19.36738 19.37947 19.39892 19.41792 19.42943 19.46143 19.51242 19.51691 19.57613 19.59644 19.62494 19.67403 49.98287 49.99148 49.99980 50.03394 50.04385 50.04543 50.06450 50.12932 66.98325 67.06673 67.07949 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 1.265089 -0.435301 -0.467108 -0.486508 -1.122699 0.657688 0.614943 0.264776 0.439646 -0.646183 0.342018 -0.768148 0.382369 0.282897 0.379255 -0.595215 0.345837 -0.717140 0.266691 -0.577078 0.271172 0.300807 -0.605512 0.239919 0.359994 -0.625905 0.351493 0.282205 -0.00000 -2.7661 -0.7493 0.6665 2.9422 -51.7157 -71.0463 -83.6707 -2.6762 -2.2369 -1.3833 17.0952 -2.2354 -14.8598 -2.6762 -2.2369 -1.3833 25.9924 -2.4364 -13.4366 -57.0786 -39.0110 20.0755 4.9342 -10.3924 8.1240 4.4081 -1407.3179 -1016.7843 -544.8586 -51.3763 -29.5559 -48.3617 11.7996 -14.3521 -4.9276 -359.6543 -489.7998 -276.3739 -19.0518 -13.8203 0.5177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5634148 RMSD=3.438e-09 Dipole=-1.0918115,-0.2816348,0.2618654 Quadrupole=12.646644,-1.5898473,-11.0567967,-2.1768651,-1.7307779,-0.9321477 PG=C01 [X(B1F3H16O8)] 0 0.5255654738 -1.1719259778 -0.1975862755 0 0.1315898052 -0.260017339 -1.2183065709 0 -0.4454825758 -2.1840599007 -0.0954776256 0 1.7848039098 -1.6869360001 -0.4879337815 0 0.5965901459 -0.4660050826 1.1150269059 0 1.33041546 0.3022200776 1.1721258895 0 -0.2959368354 -0.118297219 1.4584677677 0 0.6348937351 1.7993223289 -1.2725226724 0 -2.3723337458 1.83662993 -0.6361906226 0 -1.6906802685 0.4290299703 1.8851235909 0 -1.8763114993 1.2645654676 1.4126289333 0 2.2641961999 1.3676454351 1.1387020655 0 1.8452862446 2.0056831249 0.5160225492 0 -2.3657618944 -0.2020896951 1.5818230198 0 3.0732545774 1.0277309205 0.7025474084 0 0.7028099759 2.5886610942 -0.7191451842 0 -0.2093937105 2.7378979614 -0.4112564855 0 -2.0559399041 2.4910751078 0.0400428029 0 -2.654063663 3.2443330299 0.016321753 0 -2.6091952764 0.4386161659 -1.5755609519 0 -1.713120123 0.1161306094 -1.7567562891 0 -3.0052823434 -0.2649124524 -1.0337170612 0 4.0749698795 -0.0823003804 -0.3064620097 0 4.9153569817 -0.4946445192 -0.087900998 0 3.4532783432 -0.8013364871 -0.5013278174 0 -3.0449114143 -1.578884932 0.4013455459 0 -2.1998435758 -2.0369518368 0.2371174399 0 -3.7053276638 -2.2559109039 0.5781595491