Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF10 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3693,2.3035,.206;.7518,1.9429,1.1301;1.0747,2.1094,-.4896;1.906,.621,1.8629;2.7302,-.4319,.8445;2.1533,-1.1357,.5055;-1.479,.7565,-.4964;-.4465,1.7167,-.0461;2.9631,.0888,.0683;-2.2993,1.1718,-.7756;1.3125,1.309,2.2673;.5866,.8073,2.6555;1.0157,-2.2989,-.5632;1.1825,-3.243,-.5921;.0781,-2.1907,-.3228;2.1058,1.4784,-1.5098;2.5253,2.0443,-2.1612;1.583,.7819,-2.0051;.6162,-.3585,-2.5739;-.2711,-.1411,-2.2614;.8425,-1.1698,-2.0876;-1.7768,-.4126,.3831;-1.6206,-1.6012,-.3744;-.8211,-.4397,1.402;-3.0557,-.3185,.8748; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071803/Gau-38835.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071803/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF10/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF10 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 15 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 21 23 17 18 19 20 21 23 24 25 1.0631 1.0095 1.036 1.4176 1.5819 1.6808 0.9946 0.9711 0.9632 1.9467 1.4802 0.9609 1.493 0.964 0.9592 0.9739 1.9049 1.7988 0.9594 1.0019 1.5997 0.9655 0.9726 1.4181 1.3972 1.3733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 8 8 10 2 2 4 6 6 6 14 14 15 13 3 3 17 18 18 20 13 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 6 9 9 10 22 22 4 12 12 14 15 21 15 21 21 23 17 18 18 20 21 21 19 23 24 25 24 25 25 22 106.3975 107.6153 105.8765 111.9755 105.5549 104.7272 113.7978 117.8981 109.8369 102.6546 104.9438 104.6591 120.2009 111.1472 97.9503 106.5103 125.108 92.5304 159.7881 119.1825 104.8289 107.6167 106.2495 106.0386 103.874 156.3092 108.6425 107.9586 110.0598 107.3304 110.5641 112.1634 111.3125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 5 1 16 1 1 5 5 1 16 2 3 4 6 8 18 2 3 4 6 8 18 11 16 11 13 7 19 11 16 11 13 7 19 9 4 3 1 5 5 9 4 3 1 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5072 167.0237 172.6156 173.7099 174.134 183.6099 169.8867 176.2532 168.0589 184.9036 172.404 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 9 9 9 8 8 8 10 10 10 6 14 21 6 14 15 13 3 3 17 17 18 20 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 15 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 21 21 21 23 19 19 19 19 21 21 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 21 14 15 21 23 24 25 23 24 25 23 23 23 19 19 19 22 20 21 20 21 13 13 15 15 15 132.1283 -1.2704 -116.3328 110.2685 -25.1473 -133.245 85.9602 -22.1375 -128.7549 110.6199 120.0873 -0.5379 -76.6243 30.2635 34.1184 141.0061 -130.5757 -1.3767 92.7846 119.5512 -111.2499 -17.0885 -124.9571 -8.8644 113.8557 102.4825 -141.4248 -18.7047 95.9196 -131.4547 -3.6091 -57.3608 166.6628 54.4038 -88.2051 11.4147 -97.1343 -116.3239 135.1271 63.8864 -47.8853 87.9851 -28.5119 -151.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 826.9063113628 25 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= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 29 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00144 0.00350 0.00509 0.00607 0.00776 0.00863 0.00974 0.01269 0.01759 0.02149 0.02152 0.02392 0.02541 0.02768 0.03020 0.03493 0.03589 0.03947 0.04021 0.04689 0.04825 0.05137 0.05636 0.05829 0.06102 0.06471 0.06917 0.07382 0.07522 0.08310 0.08421 0.08965 0.09205 0.09650 0.10062 0.10174 0.10532 0.11068 0.11381 0.11458 0.12389 0.12982 0.13308 0.13764 0.14651 0.17486 0.18754 0.20092 0.20623 0.30097 0.32646 0.36288 0.41490 0.41976 0.44689 0.45726 0.46286 0.47820 0.50078 0.51748 0.52939 0.53405 0.54217 0.54958 0.55039 0.55290 0.55793 0.55861 -1.47863747e-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 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 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 2.08137 1.88526 1.92847 2.55443 3.16422 3.22044 1.87987 1.84355 1.83302 3.53091 2.95072 1.82002 2.82938 1.83728 1.81838 1.84954 3.70052 3.25615 1.81825 1.89542 3.07646 1.84400 1.83741 2.69975 2.67887 2.60317 1.86630 1.85659 1.85925 1.95820 1.87321 1.83613 2.00916 2.01098 1.89804 1.79860 1.78080 1.85019 2.14744 1.94002 1.62368 1.86681 2.23622 1.56479 2.76957 2.17093 1.76099 1.89017 1.87808 1.91582 1.82600 2.66551 1.88374 1.88980 1.91668 1.87637 1.93813 1.95681 2.34383 3.05734 2.94980 2.84499 2.91860 2.98571 2.97301 3.24056 2.92016 3.08155 3.10343 3.17210 2.93972 2.43421 0.16517 -1.90493 2.10921 -0.36146 -2.25898 1.58750 -0.31001 -2.31940 1.85046 2.05785 -0.05548 -1.55609 0.24760 0.39381 2.19750 -2.15911 0.10989 1.67169 2.16713 -1.84705 -0.28526 -1.92421 0.10204 2.24386 2.07352 -2.18341 -0.04159 1.42585 -2.46938 -0.19933 -0.88265 3.00321 1.05758 -1.19144 0.06547 -1.86292 -2.23423 2.12057 1.11468 -0.89611 1.23365 -0.80136 -2.94783 -0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00006 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00040 -0.00003 -0.00004 0.00063 0.00033 0.00033 -0.00004 -0.00001 0.00000 0.00036 0.00013 -0.00000 -0.00004 -0.00001 -0.00001 0.00006 -0.00092 -0.00056 0.00002 0.00008 -0.00034 -0.00000 0.00004 0.00008 0.00001 -0.00007 0.00002 0.00006 0.00001 -0.00006 -0.00024 0.00000 -0.00035 0.00033 0.00022 -0.00003 0.00001 -0.00017 0.00001 0.00000 -0.00013 0.00002 -0.00007 0.00022 0.00033 -0.00008 0.00018 -0.00009 0.00003 -0.00008 -0.00007 0.00008 -0.00004 -0.00010 0.00012 0.00001 -0.00003 0.00004 -0.00086 -0.00005 -0.00005 0.00002 0.00037 -0.00001 -0.00012 -0.00004 -0.00011 -0.00023 -0.00033 -0.00012 -0.00012 0.00013 -0.00016 0.00018 -0.00011 -0.00017 0.00001 -0.00014 0.00005 0.00024 0.00022 0.00019 0.00017 0.00043 0.00039 0.00027 0.00023 -0.00016 -0.00002 0.00018 0.00007 0.00021 0.00041 -0.00061 -0.00067 -0.00062 -0.00061 -0.00067 -0.00062 0.00062 0.00066 0.00067 -0.00091 -0.00070 -0.00089 -0.00084 -0.00012 0.00002 -0.00010 0.00003 0.00104 0.00108 0.00034 0.00048 0.00045 0.00002 0.00003 0.00009 -0.00008 -0.00009 -0.00007 -0.00002 0.00000 -0.00000 -0.00009 -0.00035 0.00001 -0.00012 -0.00000 0.00000 -0.00003 0.00039 0.00013 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00014 -0.00019 0.00005 -0.00004 0.00016 0.00019 0.00001 0.00010 -0.00022 -0.00008 0.00032 -0.00018 0.00003 0.00003 0.00017 -0.00009 0.00002 -0.00006 -0.00008 -0.00003 0.00004 0.00000 0.00004 0.00010 0.00008 0.00007 -0.00000 -0.00000 0.00010 -0.00006 0.00003 -0.00005 -0.00001 0.00003 0.00002 0.00008 -0.00023 -0.00023 0.00020 -0.00003 0.00005 -0.00001 -0.00019 0.00015 0.00021 0.00002 0.00016 0.00037 -0.00000 0.00021 0.00002 -0.00004 -0.00007 -0.00013 0.00010 0.00004 0.00010 0.00004 -0.00006 -0.00020 0.00005 -0.00009 0.00003 0.00025 0.00014 -0.00020 0.00003 -0.00009 -0.00002 0.00007 0.00008 0.00010 0.00019 0.00020 0.00010 0.00030 0.00022 -0.00034 -0.00023 -0.00017 -0.00021 0.00027 0.00011 0.00018 0.00003 0.00011 -0.00009 0.00004 -0.00009 -0.00007 -0.00039 -0.00000 0.00005 0.00054 0.00024 0.00026 -0.00006 -0.00001 0.00000 0.00027 -0.00022 0.00000 -0.00016 -0.00002 -0.00000 0.00004 -0.00052 -0.00043 0.00001 0.00007 -0.00036 0.00000 0.00005 0.00011 -0.00000 0.00007 -0.00017 0.00011 -0.00003 0.00009 -0.00005 0.00001 -0.00025 0.00012 0.00013 0.00030 -0.00017 -0.00015 0.00004 0.00018 -0.00021 0.00004 -0.00013 0.00015 0.00031 -0.00004 0.00018 -0.00005 0.00013 -0.00000 -0.00000 0.00008 -0.00003 -0.00000 0.00005 0.00004 -0.00008 0.00003 -0.00083 -0.00003 0.00003 -0.00021 0.00014 0.00019 -0.00015 0.00001 -0.00012 -0.00042 -0.00018 0.00009 -0.00010 0.00029 0.00022 0.00018 0.00010 -0.00015 -0.00002 -0.00021 -0.00009 0.00034 0.00026 0.00029 0.00021 0.00037 0.00019 0.00032 0.00014 -0.00013 0.00023 0.00032 -0.00013 0.00024 0.00032 -0.00063 -0.00061 -0.00054 -0.00051 -0.00049 -0.00042 0.00072 0.00096 0.00089 -0.00125 -0.00093 -0.00107 -0.00105 0.00015 0.00013 0.00008 0.00006 0.00114 0.00099 0.00038 0.00038 0.00037 2.08098 1.88526 1.92852 2.55497 3.16445 3.22070 1.87981 1.84354 1.83302 3.53118 2.95051 1.82002 2.82922 1.83726 1.81838 1.84958 3.69999 3.25572 1.81826 1.89549 3.07610 1.84400 1.83746 2.69986 2.67886 2.60324 1.86613 1.85669 1.85923 1.95830 1.87316 1.83614 2.00891 2.01110 1.89817 1.79889 1.78063 1.85004 2.14747 1.94020 1.62346 1.86686 2.23609 1.56493 2.76988 2.17090 1.76117 1.89012 1.87822 1.91582 1.82600 2.66560 1.88371 1.88980 1.91674 1.87641 1.93805 1.95684 2.34300 3.05731 2.94983 2.84478 2.91874 2.98590 2.97286 3.24058 2.92004 3.08113 3.10325 3.17219 2.93962 2.43450 0.16539 -1.90475 2.10932 -0.36161 -2.25900 1.58729 -0.31010 -2.31906 1.85072 2.05814 -0.05527 -1.55572 0.24779 0.39413 2.19765 -2.15924 0.11013 1.67200 2.16701 -1.84681 -0.28494 -1.92484 0.10144 2.24332 2.07301 -2.18389 -0.04201 1.42657 -2.46842 -0.19844 -0.88389 3.00228 1.05652 -1.19249 0.06562 -1.86278 -2.23415 2.12063 1.11583 -0.89512 1.23403 -0.80098 -2.94745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.001345 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.063329e-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 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 15 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 21 23 17 18 19 20 21 23 24 25 1.1014 0.9976 1.0205 1.3517 1.6744 1.7042 0.9948 0.9756 0.97 1.8685 1.5615 0.9631 1.4972 0.9722 0.9622 0.9787 1.9582 1.7231 0.9622 1.003 1.628 0.9758 0.9723 1.4286 1.4176 1.3775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 3 4 4 6 8 8 10 2 2 4 6 6 6 14 14 15 13 3 3 17 18 18 20 13 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 6 9 9 10 22 22 4 12 12 14 15 21 15 21 21 23 17 18 18 20 21 21 19 23 24 25 24 25 25 22 106.931 106.3747 106.5275 112.1968 107.3273 105.2028 115.1163 115.2209 108.7495 103.052 102.0321 106.0082 123.039 111.155 93.0298 106.9606 128.126 89.6557 158.6848 124.3853 100.8974 108.2988 107.6062 109.7684 104.6223 152.7228 107.9306 108.2776 109.8178 107.5081 111.0467 112.1171 134.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 5 1 16 1 1 5 5 1 2 3 4 6 8 18 2 3 4 6 8 11 16 11 13 7 19 11 16 11 13 7 9 4 3 1 5 5 9 4 3 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.1725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.0108 163.0058 167.2236 171.0685 170.3407 185.6706 167.3128 176.56 177.8132 181.748 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 9 9 9 8 8 8 10 10 10 6 14 21 6 14 15 13 3 3 17 17 18 20 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 15 16 16 16 16 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 21 21 21 23 19 19 19 19 21 21 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 21 14 15 21 23 24 25 23 24 25 23 23 23 19 19 19 22 20 21 20 21 13 13 15 15 139.47 9.4634 -109.1443 120.849 -20.7104 -129.4299 90.9572 -17.7624 -132.8918 106.0234 117.906 -3.1788 -89.1577 14.1865 22.5634 125.9076 -123.7077 6.2965 95.7805 124.1677 -105.8282 -16.3442 -110.2491 5.8467 128.5638 118.8041 -125.1001 -2.3829 81.695 -141.4849 -11.4206 -50.5719 172.0714 60.5949 -68.2644 3.751 -106.7372 -128.012 121.4998 63.8666 -51.3435 70.6829 -45.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0274989467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3693,2.3035,.206;.7517,1.9429,1.1301;1.0747,2.1094,-.4896;1.906,.6211,1.8629;2.7302,-.4319,.8445;2.1533,-1.1357,.5055;-1.479,.7565,-.4964;-.4465,1.7167,-.0461;2.9631,.0888,.0683;-2.2993,1.1718,-.7756;1.3125,1.309,2.2673;.5866,.8073,2.6555;1.0157,-2.2989,-.5632;1.1825,-3.243,-.5921;.0781,-2.1907,-.3228;2.1058,1.4784,-1.5098;2.5253,2.0443,-2.1612;1.583,.7819,-2.005;.6162,-.3585,-2.5739;-.2711,-.1411,-2.2614;.8425,-1.1698,-2.0876;-1.7768,-.4126,.3831;-1.6206,-1.6012,-.3744;-.8211,-.4397,1.402;-3.0557,-.3185,.8748; 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0.8369755 0.5523316 0.5038443 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.58911863e+00 8.40301763e-01 -7.51011667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001073920 0.001345590 0.000065181 -0.000637059 0.000416768 -0.001432716 -0.001478853 0.000677238 0.001668052 -0.000484707 -0.000382721 0.000991235 0.000884316 0.000475577 0.002381173 -0.001911763 -0.003193774 -0.001924192 0.001863160 0.001396821 -0.003153757 -0.000054313 -0.000942332 -0.000213531 0.001000319 0.002216457 -0.003930572 -0.001928373 0.000046156 -0.000131161 0.001651890 0.001019772 0.001305706 -0.002584248 -0.002322644 0.001016796 0.003154686 0.004171369 -0.000607353 0.000633759 -0.003310824 -0.000085811 -0.004932169 -0.000082097 0.001566436 0.001936007 -0.000385761 0.002563181 0.002160284 0.001434379 -0.002049799 -0.000103866 -0.000426590 -0.001740640 0.001382645 0.000713292 -0.000941478 -0.004567623 0.000723880 0.002015656 0.000414706 -0.003164298 0.001120789 -0.002850873 0.001423632 -0.001646937 0.003753306 -0.005790023 -0.005267841 0.008901298 0.002643572 0.006765659 -0.007276448 0.001296563 0.001665925 0.008901298 0.002594696 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032804758012 -860.032806896759 -0.000002138747 -860.032806841985 0.000000054774 -860.032806959214 -0.000000117229 -860.032806959332 -0.000000000118 -860.032806959478 -0.000000000146 -860.032806959499 -0.000000000021 -860.032806959 7 8.574064220138e+02 -3.696589757578e+03 1.150802052059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT14908.900S Mon Apr 24 23:44:38 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.623666 0.459239 0.409355 0.403214 -0.589401 0.363059 -0.981242 0.517626 0.280234 0.329214 -0.597747 0.278584 -0.693745 0.313574 0.315587 -0.769282 0.323631 0.407314 -0.539653 0.296016 0.322317 0.998970 -0.418418 -0.483388 -0.321393 -0.00000 -24.64827 -24.64500 -24.63285 -19.19616 -19.16955 -19.16571 -19.16060 -19.14877 -19.14504 -19.13929 -6.86094 -1.19967 -1.15813 -1.15405 -1.10379 -1.05981 -1.05544 -1.05115 -1.03470 -1.02710 -1.02325 -0.60554 -0.59474 -0.59219 -0.58253 -0.57869 -0.56823 -0.55604 -0.55143 -0.52645 -0.50742 -0.50014 -0.47536 -0.45090 -0.44712 -0.43783 -0.43249 -0.41957 -0.41696 -0.40895 -0.40085 -0.39172 -0.38813 -0.36890 -0.36840 -0.36483 -0.36109 -0.35813 -0.34640 -0.34306 -0.33434 -0.02426 0.00468 0.00867 0.02872 0.05128 0.06360 0.06722 0.07344 0.08403 0.09479 0.11066 0.11424 0.11753 0.12515 0.13294 0.13845 0.14772 0.15157 0.16004 0.17180 0.17543 0.18117 0.18495 0.19735 0.20378 0.20925 0.21248 0.22078 0.22205 0.22683 0.23046 0.23932 0.24029 0.24214 0.25320 0.25620 0.26177 0.26884 0.27592 0.28410 0.28805 0.29383 0.29957 0.30853 0.32160 0.32465 0.32990 0.33559 0.35612 0.36331 0.36808 0.38327 0.40333 0.40436 0.42939 0.44510 0.45197 0.46646 0.47971 0.48246 0.48467 0.49943 0.50361 0.51201 0.52481 0.53175 0.54140 0.54640 0.55996 0.56733 0.57726 0.59180 0.60064 0.60969 0.62545 0.63126 0.64789 0.65952 0.66974 0.78957 0.90905 0.92011 0.92838 0.93682 0.94388 0.94702 0.95657 0.96564 0.98125 0.98948 1.00548 1.01067 1.01160 1.03713 1.04439 1.04997 1.06784 1.07418 1.08754 1.10949 1.11739 1.13281 1.16807 1.20775 1.21913 1.24726 1.26149 1.27908 1.28624 1.29618 1.32699 1.33056 1.34921 1.35202 1.36499 1.37321 1.38364 1.38950 1.39640 1.41039 1.41652 1.42920 1.43530 1.43785 1.45887 1.46421 1.48062 1.48482 1.50111 1.52021 1.52197 1.54212 1.54606 1.56358 1.59041 1.60139 1.61551 1.62980 1.65895 1.67364 1.70471 1.71203 1.72863 1.73916 1.75378 1.77821 1.80049 1.82274 1.84718 2.00416 2.01107 2.02336 2.05104 2.05973 2.09259 2.10508 2.12600 2.14397 2.16660 2.18918 2.22794 2.24594 2.26178 2.28922 2.30314 2.33952 2.37462 2.40272 2.41935 2.45547 2.46862 2.49866 2.59312 2.61401 2.64262 2.64858 2.69461 2.71804 2.73307 2.76115 2.79845 2.82425 2.82823 2.90861 3.03632 3.06514 3.07541 3.09076 3.10777 3.11714 3.12999 3.13875 3.15366 3.16283 3.17246 3.18679 3.19065 3.26475 3.28446 3.28585 3.30449 3.31186 3.32728 3.33363 3.46492 3.49737 3.62880 3.65743 3.69064 3.70690 3.74485 3.78834 3.80375 3.81054 3.81523 3.82540 3.83705 3.84655 3.87206 3.87890 3.88302 3.89568 3.89776 3.90882 3.91790 3.92734 3.96238 3.99592 4.09489 4.24300 4.24464 4.36285 4.66009 4.67314 4.95999 4.97123 4.97898 4.99069 5.01313 5.06256 5.18975 5.28893 5.34005 5.36853 5.38228 5.44095 5.45878 5.54088 5.61350 5.62779 5.64045 5.66583 5.68305 5.70113 5.79073 6.32718 6.34210 6.34523 6.38432 6.42380 6.45251 6.48399 6.63894 6.66729 14.55780 49.86057 49.88296 49.89120 49.90405 49.92219 49.92831 49.94330 66.83290 66.84531 66.85910 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622669 0.459365 0.396434 0.417333 -0.623628 0.372695 -1.080318 0.517941 0.302000 0.341754 -0.619455 0.318373 -0.686033 0.321074 0.304481 -0.769633 0.332416 0.400501 -0.610373 0.359487 0.324640 1.182005 -0.465335 -0.508880 -0.364177 -0.00000 -1.69918930e+00 6.69141020e-01 -8.44022362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3189 1.7008 -2.1453 5.1135 -75.8718 -66.5332 -61.9630 -2.0104 4.9884 9.6733 -7.7491 1.5895 6.1597 -2.0104 4.9884 9.6733 -60.9808 41.2319 -9.3060 2.4294 -0.4398 -41.7696 7.8712 6.4812 24.0656 -5.4209 -1443.4326 -758.2440 -585.8107 6.8877 127.0558 -33.4415 95.4638 34.0949 50.1122 -371.0082 -290.5113 -229.0360 12.1334 -8.7674 -7.9135 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.032807 2.294E-9 2.17E-5 -6.6322202,8.8172394,-2.1850192,-3.1549131,-2.245577,-4.1525708 C01 [X(B1F3H14O7)] 1.4052263 0.2961156 -1.4089082 -0.000006192 0.000032779 0.000025650 -0.000003446 0.000010920 -0.000006049 0.000012855 -0.000004252 0.000009755 0.000010258 -0.000004574 0.000034113 -0.000028913 0.000003165 0.000014441 0.000013559 0.000000919 -0.000013567 0.000003205 -0.000029274 0.000021760 -0.000036304 -0.000041434 -0.000015587 0.000003127 -0.000003654 -0.000003426 -0.000001182 0.000006857 -0.000000693 0.000029856 -0.000000789 -0.000031172 -0.000003062 0.000006662 -0.000011683 -0.000002431 -0.000023588 0.000038247 -0.000007431 -0.000004070 -0.000008997 -0.000010089 0.000025455 -0.000020834 0.000010199 -0.000005493 -0.000008749 0.000002945 0.000002245 0.000004297 -0.000010800 -0.000015843 -0.000011943 -0.000003527 0.000016708 0.000021545 -0.000011510 0.000002560 -0.000007034 0.000027523 -0.000009447 -0.000010297 0.000074195 0.000079288 -0.000009704 0.000012546 -0.000034833 -0.000009636 -0.000011697 -0.000008518 0.000000872 -0.000063687 -0.000001789 -0.000001309 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.403,2.3051,.2387;.7687,1.8261,1.1606;1.109,2.178,-.4546;1.8598,.4668,1.7817;2.7892,-.3804,.6316;2.319,-1.159,.279;-1.4819,.7429,-.5573;-.4051,1.7618,-.0668;2.9135,.208,-.1294;-2.2866,1.137,-.9105;1.2076,1.0878,2.2043;.4251,.5512,2.4164;1.1378,-2.3634,-.5244;1.2985,-3.3115,-.5595;.2262,-2.2405,-.19;2.197,1.4988,-1.5311;2.6806,1.9937,-2.1997;1.6114,.8305,-1.9962;.4865,-.2844,-2.3733;-.3323,-.0504,-1.8969;.7444,-1.1481,-2.0087;-1.8586,-.3139,.4341;-1.3506,-1.5624,-.0394;-1.2075,-.0259,1.66;-3.2285,-.3576,.5723; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF10 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.403,2.3051,.2387;.7687,1.8261,1.1606;1.109,2.178,-.4546;1.8598,.4668,1.7817;2.7892,-.3804,.6316;2.319,-1.159,.279;-1.4819,.7429,-.5573;-.4051,1.7618,-.0668;2.9135,.208,-.1294;-2.2866,1.137,-.9105;1.2076,1.0878,2.2043;.4251,.5512,2.4164;1.1378,-2.3634,-.5244;1.2985,-3.3115,-.5595;.2262,-2.2405,-.19;2.197,1.4988,-1.5311;2.6806,1.9937,-2.1997;1.6114,.8305,-1.9962;.4865,-.2844,-2.3733;-.3323,-.0504,-1.8969;.7444,-1.1481,-2.0087;-1.8586,-.3139,.4341;-1.3506,-1.5624,-.0394;-1.2075,-.0259,1.66;-3.2285,-.3576,.5723; Optimization 7H2O-BF3/ CONF10 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF10/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 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 15 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 21 23 17 18 19 20 21 23 24 25 1.1014 0.9976 1.0205 1.3517 1.6744 1.7042 0.9948 0.9756 0.97 1.8685 1.5615 0.9631 1.4972 0.9722 0.9622 0.9787 1.9582 1.7231 0.9622 1.003 1.628 0.9758 0.9723 1.4286 1.4176 1.3775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 8 8 10 2 2 4 6 6 6 14 14 15 13 3 3 17 18 18 20 13 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 6 9 9 10 22 22 4 12 12 14 15 21 15 21 21 23 17 18 18 20 21 21 19 23 24 25 24 25 25 22 106.931 106.3747 106.5275 112.1968 107.3273 105.2028 115.1163 115.2209 108.7495 103.052 102.0321 106.0082 123.039 111.155 93.0298 106.9606 128.126 89.6557 158.6848 124.3853 100.8974 108.2988 107.6062 109.7684 104.6223 152.7228 107.9306 108.2776 109.8178 107.5081 111.0467 112.1171 134.2916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 5 1 16 1 1 5 5 1 16 2 3 4 6 8 18 2 3 4 6 8 18 11 16 11 13 7 19 11 16 11 13 7 19 9 4 3 1 5 5 9 4 3 1 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.1725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.0108 163.0058 167.2236 171.0685 170.3407 185.6706 167.3128 176.56 177.8132 181.748 168.4334 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 9 9 9 8 8 8 10 10 10 6 14 21 6 14 15 13 3 3 17 17 18 20 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 15 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 21 21 21 23 19 19 19 19 21 21 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 21 14 15 21 23 24 25 23 24 25 23 23 23 19 19 19 22 20 21 20 21 13 13 15 15 15 139.47 9.4634 -109.1443 120.849 -20.7104 -129.4299 90.9572 -17.7624 -132.8918 106.0234 117.906 -3.1788 -89.1577 14.1865 22.5634 125.9076 -123.7077 6.2965 95.7805 124.1677 -105.8282 -16.3442 -110.2491 5.8467 128.5638 118.8041 -125.1001 -2.3829 81.695 -141.4849 -11.4206 -50.5719 172.0714 60.5949 -68.2644 3.751 -106.7372 -128.012 121.4998 63.8666 -51.3435 70.6829 -45.9146 -168.898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00090 0.00116 0.00227 0.00257 0.00289 0.00323 0.00404 0.00505 0.00594 0.00640 0.00798 0.00858 0.00883 0.01012 0.01160 0.01266 0.01474 0.01691 0.01800 0.01921 0.01956 0.02025 0.02274 0.02362 0.02466 0.02644 0.02822 0.03240 0.03261 0.03635 0.03811 0.03996 0.04662 0.05185 0.05280 0.05724 0.05966 0.06435 0.06925 0.07123 0.07642 0.08372 0.08888 0.09736 0.10761 0.12017 0.13308 0.16559 0.17033 0.21279 0.25414 0.26809 0.28379 0.31006 0.38387 0.39538 0.40160 0.41362 0.42734 0.47147 0.48034 0.48659 0.49771 0.49852 0.50069 0.53498 0.53988 0.54002 Angle between quadratic step and forces= 72.85 degrees. 1 2 0.00090775 0.00000096 0.00000129 0.00000033 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 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 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 2.08137 1.88526 1.92847 2.55443 3.16422 3.22044 1.87987 1.84355 1.83302 3.53091 2.95072 1.82002 2.82938 1.83728 1.81838 1.84954 3.70052 3.25615 1.81825 1.89542 3.07646 1.84400 1.83741 2.69975 2.67887 2.60317 1.86630 1.85659 1.85925 1.95820 1.87321 1.83613 2.00916 2.01098 1.89804 1.79860 1.78080 1.85019 2.14744 1.94002 1.62368 1.86681 2.23622 1.56479 2.76957 2.17093 1.76099 1.89017 1.87808 1.91582 1.82600 2.66551 1.88374 1.88980 1.91668 1.87637 1.93813 1.95681 2.34383 3.05734 2.94980 2.84499 2.91860 2.98571 2.97301 3.24056 2.92016 3.08155 3.10343 3.17210 2.93972 2.43421 0.16517 -1.90493 2.10921 -0.36146 -2.25898 1.58750 -0.31001 -2.31940 1.85046 2.05785 -0.05548 -1.55609 0.24760 0.39381 2.19750 -2.15911 0.10989 1.67169 2.16713 -1.84705 -0.28526 -1.92421 0.10204 2.24386 2.07352 -2.18341 -0.04159 1.42585 -2.46938 -0.19933 -0.88265 3.00321 1.05758 -1.19144 0.06547 -1.86292 -2.23423 2.12057 1.11468 -0.89611 1.23365 -0.80136 -2.94783 -0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00006 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -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 -0.00119 0.00008 0.00057 0.00210 -0.00002 0.00079 -0.00017 -0.00004 -0.00003 0.00058 -0.00232 0.00002 -0.00009 -0.00007 -0.00001 0.00005 0.00019 -0.00122 -0.00000 0.00003 -0.00034 -0.00004 0.00004 0.00017 -0.00025 0.00021 -0.00044 0.00015 -0.00004 0.00111 0.00016 0.00011 -0.00039 -0.00026 0.00001 0.00054 -0.00027 -0.00018 0.00166 0.00006 -0.00089 -0.00003 -0.00100 -0.00035 0.00224 -0.00021 0.00021 0.00013 0.00036 0.00013 0.00019 -0.00045 -0.00008 0.00009 -0.00013 0.00011 -0.00012 0.00013 -0.00085 -0.00023 0.00039 -0.00073 -0.00068 0.00103 -0.00043 0.00005 -0.00024 -0.00042 0.00052 0.00027 0.00005 -0.00001 0.00072 -0.00021 0.00052 -0.00102 -0.00090 -0.00124 -0.00112 0.00091 0.00076 0.00086 0.00070 0.00047 0.00016 0.00097 0.00067 0.00046 0.00200 0.00134 -0.00002 0.00152 0.00087 -0.00077 -0.00064 -0.00049 -0.00000 0.00013 0.00027 -0.00011 0.00220 0.00098 -0.00425 -0.00486 -0.00422 0.00013 0.00018 -0.00020 0.00013 -0.00024 0.00377 0.00319 -0.00094 -0.00106 -0.00122 -0.00119 0.00008 0.00057 0.00210 -0.00002 0.00079 -0.00017 -0.00004 -0.00003 0.00058 -0.00232 0.00002 -0.00009 -0.00007 -0.00001 0.00005 0.00019 -0.00122 -0.00000 0.00003 -0.00034 -0.00004 0.00004 0.00017 -0.00025 0.00021 -0.00044 0.00015 -0.00004 0.00111 0.00015 0.00011 -0.00039 -0.00026 0.00001 0.00054 -0.00027 -0.00018 0.00166 0.00006 -0.00089 -0.00003 -0.00100 -0.00035 0.00225 -0.00021 0.00021 0.00013 0.00036 0.00012 0.00019 -0.00045 -0.00008 0.00009 -0.00013 0.00011 -0.00012 0.00013 -0.00085 -0.00023 0.00039 -0.00073 -0.00068 0.00103 -0.00043 0.00005 -0.00024 -0.00042 0.00052 0.00027 0.00005 -0.00001 0.00072 -0.00021 0.00052 -0.00102 -0.00090 -0.00124 -0.00112 0.00091 0.00076 0.00086 0.00070 0.00047 0.00016 0.00097 0.00067 0.00045 0.00200 0.00134 -0.00002 0.00152 0.00087 -0.00077 -0.00064 -0.00049 -0.00000 0.00013 0.00027 -0.00011 0.00220 0.00098 -0.00425 -0.00486 -0.00422 0.00013 0.00018 -0.00019 0.00013 -0.00024 0.00377 0.00319 -0.00094 -0.00106 -0.00122 2.08018 1.88534 1.92904 2.55653 3.16420 3.22123 1.87970 1.84351 1.83300 3.53149 2.94841 1.82004 2.82928 1.83720 1.81838 1.84959 3.70071 3.25493 1.81825 1.89545 3.07612 1.84396 1.83745 2.69992 2.67861 2.60338 1.86586 1.85674 1.85921 1.95932 1.87337 1.83625 2.00876 2.01072 1.89805 1.79913 1.78053 1.85002 2.14910 1.94008 1.62279 1.86678 2.23522 1.56443 2.77182 2.17072 1.76120 1.89030 1.87844 1.91594 1.82620 2.66507 1.88366 1.88990 1.91655 1.87648 1.93801 1.95695 2.34299 3.05711 2.95019 2.84426 2.91792 2.98674 2.97258 3.24062 2.91992 3.08113 3.10394 3.17237 2.93977 2.43420 0.16588 -1.90514 2.10974 -0.36249 -2.25988 1.58626 -0.31113 -2.31849 1.85122 2.05871 -0.05478 -1.55563 0.24776 0.39478 2.19817 -2.15865 0.11189 1.67303 2.16712 -1.84553 -0.28439 -1.92498 0.10140 2.24337 2.07352 -2.18328 -0.04132 1.42574 -2.46718 -0.19835 -0.88689 2.99835 1.05336 -1.19131 0.06565 -1.86311 -2.23410 2.12033 1.11845 -0.89292 1.23271 -0.80242 -2.94905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.004101 0.000908 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.335066e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.3764395966 25 25 25 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) -0.0279630504 0.000000 1.101413 0.000000 0.997638 1.687716 0.000000 2.807664 1.850450 2.914278 0.000000 3.613968 3.038261 3.247818 1.704183 0.000000 3.958862 3.477228 3.624540 2.261006 0.975565 0.000000 2.574211 3.031360 2.963552 4.088322 4.573634 4.331646 0.000000 1.020502 1.699495 1.617390 3.197499 3.909020 4.008831 1.561456 0.000000 3.291851 2.980377 2.691233 2.197676 0.969994 1.545613 4.448469 3.664847 0.000000 3.149425 3.754846 3.580737 4.989016 5.517690 5.281805 0.963112 2.154617 5.339873 0.000000 2.448105 1.351744 2.875425 0.994784 2.670284 3.160692 3.870276 2.865891 3.021673 4.681293 0.000000 2.796270 1.822198 3.369945 1.571083 3.105195 3.328623 3.537800 2.884632 3.576456 4.331834 0.972246 0.000000 4.787200 4.530682 4.541994 3.721501 2.827725 1.868476 4.063659 4.427976 3.149798 4.912051 4.400193 4.201306 0.000000 5.743275 5.443693 5.493721 4.480145 3.497477 2.525396 4.916209 5.374285 3.896140 5.724075 5.196214 4.953667 0.962247 0.000000 4.569208 4.319169 4.513569 3.726336 3.271703 2.401890 3.457417 4.053657 3.635974 4.270956 4.215848 3.824400 0.978734 1.559905 0.000000 2.645863 3.064659 1.674431 3.486201 2.925703 3.217955 3.879917 2.997280 2.035768 4.540745 3.886014 4.429442 4.129419 4.989030 4.434547 0.000000 3.351160 3.869735 2.355686 4.342419 3.696522 4.026622 4.646342 3.758217 2.743847 5.202807 4.731330 5.336281 4.916386 5.722332 5.290688 0.962177 0.000000 2.937610 3.415653 2.108260 3.803549 3.123992 3.104055 3.412687 2.942069 2.359664 4.057911 4.227754 4.577790 3.548410 4.395198 3.822575 1.003012 1.593057 0.000000 3.679014 4.125781 3.183137 4.440113 3.787002 3.340242 2.868497 3.209633 3.341801 3.442446 4.832991 4.862413 2.857385 3.621085 2.942976 2.610543 3.167644 1.627992 0.000000 3.263421 3.752542 3.020503 4.313396 4.030694 3.604514 1.935385 2.576552 3.704865 2.490426 4.526283 4.420416 3.065085 3.883639 2.832345 2.988515 3.653461 2.136250 0.975803 0.000000 4.134222 4.346298 3.689291 4.268386 3.426657 2.777166 3.261750 3.682308 3.174205 3.951509 4.791989 4.750834 1.958229 2.662197 2.183929 3.056859 3.695448 2.160211 0.972318 1.541632 0.000000 3.465845 3.465501 3.975678 4.031414 4.652539 4.265023 1.497242 2.583073 4.833556 2.023939 3.807918 3.145312 3.754723 4.465471 2.906555 4.857565 5.732946 4.388274 3.658211 2.798747 3.665917 0.000000 4.255539 4.172851 4.495785 4.211994 4.357261 3.705371 2.366396 3.456118 4.617895 2.986857 4.313047 3.694747 2.658773 3.216792 1.723080 4.917444 5.793350 4.281101 3.233457 2.602532 2.904912 1.428648 0.000000 3.169733 2.753965 3.833343 3.109011 4.142100 3.953074 2.362757 2.611821 4.498811 3.020640 2.714674 1.889581 3.966849 4.690541 3.222163 4.908970 5.838915 4.695420 4.382234 3.663070 4.304425 1.417594 2.295466 0.000000 4.515416 4.592594 5.128137 5.294675 6.018099 5.612725 2.353262 3.587796 6.207808 2.306473 4.942895 4.192312 4.928566 5.522712 4.007708 6.107909 6.937612 5.606529 4.741698 3.818321 4.803156 1.377537 2.313478 2.318973 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7587,-1.9212,-1.0011;-.8151,-2.0758,.0879;-1.5518,-1.3733,-1.2582;-1.4438,-1.3155,1.6535;-2.3956,.0913,1.515;-1.8577,.9046,1.5444;1.2013,-.2768,-1.2858;.0626,-1.3386,-1.1669;-2.7965,.0831,.6318;1.8138,-.4144,-2.0162;-.8619,-2.0932,1.4388;.0421,-1.8254,1.6763;-.6462,2.298,1.2579;-.6092,3.0834,1.8126;.269,1.9599,1.1803;-2.6748,-.1381,-1.3883;-3.3801,-.1116,-2.0422;-2.0732,.6497,-1.5417;-.845,1.7181,-1.5329;-.0118,1.2102,-1.5365;-.8347,2.2005,-.6888;1.9893,-.0435,-.0343;1.6654,1.2599,.4528;1.5638,-.9809,.9403;3.336,-.1504,-.3035; 0.8369755 0.5523316 0.5038443 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= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032806959465 -860.032806959 1 8.574064239125e+02 -3.696589752632e+03 1.150802045214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D+01 1.17D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.09D+00 1.95D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 7.02D-02 2.45D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 2.36D-04 1.44D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.44D-07 5.10D-05. 60 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.13D-10 1.18D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.43D-13 4.13D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.17D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 441 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.001 -0.204 73.407 -0.439 0.653 73.219 92.362 -0.185 87.817 -0.358 1.290 88.858 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5379.900S Mon Apr 24 23:55:54 2023 -24.64827 -24.64500 -24.63285 -19.19616 -19.16955 -19.16571 -19.16060 -19.14877 -19.14504 -19.13929 -6.86094 -1.19967 -1.15813 -1.15405 -1.10379 -1.05981 -1.05544 -1.05115 -1.03470 -1.02710 -1.02325 -0.60554 -0.59474 -0.59219 -0.58253 -0.57869 -0.56823 -0.55604 -0.55143 -0.52645 -0.50742 -0.50014 -0.47536 -0.45090 -0.44712 -0.43783 -0.43249 -0.41957 -0.41696 -0.40895 -0.40085 -0.39172 -0.38813 -0.36890 -0.36840 -0.36483 -0.36109 -0.35813 -0.34640 -0.34306 -0.33434 -0.02426 0.00468 0.00867 0.02872 0.05128 0.06360 0.06722 0.07344 0.08403 0.09479 0.11066 0.11424 0.11753 0.12515 0.13294 0.13845 0.14772 0.15157 0.16004 0.17180 0.17543 0.18117 0.18495 0.19735 0.20378 0.20925 0.21248 0.22078 0.22205 0.22683 0.23046 0.23932 0.24029 0.24214 0.25320 0.25620 0.26177 0.26884 0.27592 0.28410 0.28805 0.29383 0.29957 0.30853 0.32160 0.32465 0.32990 0.33559 0.35612 0.36331 0.36808 0.38327 0.40333 0.40436 0.42939 0.44510 0.45197 0.46646 0.47971 0.48246 0.48467 0.49943 0.50361 0.51201 0.52481 0.53175 0.54140 0.54640 0.55996 0.56733 0.57726 0.59180 0.60064 0.60969 0.62545 0.63126 0.64789 0.65952 0.66974 0.78957 0.90905 0.92011 0.92838 0.93682 0.94388 0.94702 0.95657 0.96564 0.98125 0.98948 1.00548 1.01067 1.01160 1.03713 1.04439 1.04997 1.06784 1.07418 1.08754 1.10949 1.11739 1.13281 1.16807 1.20775 1.21913 1.24726 1.26149 1.27908 1.28624 1.29618 1.32699 1.33056 1.34921 1.35202 1.36499 1.37321 1.38364 1.38950 1.39640 1.41039 1.41652 1.42920 1.43530 1.43785 1.45887 1.46421 1.48062 1.48482 1.50111 1.52021 1.52197 1.54212 1.54606 1.56358 1.59041 1.60139 1.61551 1.62980 1.65895 1.67364 1.70471 1.71203 1.72863 1.73916 1.75378 1.77821 1.80049 1.82274 1.84718 2.00416 2.01107 2.02336 2.05104 2.05973 2.09259 2.10508 2.12600 2.14397 2.16660 2.18918 2.22794 2.24594 2.26178 2.28922 2.30314 2.33952 2.37462 2.40272 2.41935 2.45547 2.46862 2.49866 2.59312 2.61401 2.64262 2.64858 2.69461 2.71804 2.73307 2.76115 2.79845 2.82425 2.82823 2.90861 3.03632 3.06514 3.07541 3.09076 3.10777 3.11714 3.12999 3.13875 3.15366 3.16283 3.17246 3.18679 3.19065 3.26475 3.28446 3.28585 3.30449 3.31186 3.32728 3.33363 3.46492 3.49737 3.62880 3.65743 3.69064 3.70690 3.74485 3.78834 3.80375 3.81054 3.81523 3.82540 3.83705 3.84655 3.87206 3.87890 3.88302 3.89568 3.89776 3.90882 3.91790 3.92734 3.96238 3.99592 4.09489 4.24300 4.24464 4.36285 4.66009 4.67314 4.95999 4.97123 4.97898 4.99069 5.01313 5.06256 5.18975 5.28893 5.34005 5.36853 5.38228 5.44095 5.45878 5.54088 5.61350 5.62779 5.64045 5.66583 5.68305 5.70113 5.79073 6.32718 6.34210 6.34523 6.38432 6.42380 6.45251 6.48399 6.63894 6.66729 14.55780 49.86057 49.88296 49.89120 49.90405 49.92219 49.92831 49.94330 66.83290 66.84531 66.85910 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622669 0.459365 0.396434 0.417333 -0.623627 0.372695 -1.080318 0.517941 0.302000 0.341755 -0.619455 0.318373 -0.686033 0.321074 0.304481 -0.769633 0.332416 0.400501 -0.610373 0.359487 0.324640 1.182006 -0.465335 -0.508880 -0.364177 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.751071 0.051067 -0.738563 0.116252 -0.060478 -0.036716 0.073754 1.182006 -0.465335 -0.508880 -0.364177 -0.00000 -1.69918919e+00 6.69141047e-01 -8.44022419e-01 7.90012214e+01 -2.04058898e-01 7.34071899e+01 -4.39376000e-01 6.53359107e-01 7.32192253e+01 -4.9271 -0.0004 -0.0002 0.0003 2.2361 3.3950 29.0390 60.1504 66.9436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0283 60.1495 66.9423 79.0806 80.4720 93.4304 122.8789 132.9010 147.0419 153.1122 165.1242 192.2310 223.2762 237.2226 257.2239 286.0780 298.9698 326.3592 346.7349 364.7807 375.1708 391.2925 427.9787 433.7616 487.9858 490.0051 510.9141 516.1639 539.2979 557.5955 582.9489 611.8054 636.1886 691.4874 716.0165 739.6451 760.7880 815.1256 830.4890 868.0794 928.7217 985.0512 999.6813 1017.5442 1077.4089 1099.3069 1236.8794 1441.4154 1622.6457 1637.0517 1638.6677 1690.1022 1708.9436 1745.3917 1783.5910 1838.4431 2809.6455 3075.0516 3230.9287 3276.5684 3557.2670 3614.8583 3616.5086 3697.0034 3715.1859 3737.2021 3854.2637 3875.1885 3879.7036 13.0007 7.6283 6.7860 6.4825 6.6873 8.1209 6.4047 5.6495 5.8314 5.6030 5.1523 5.3963 5.6604 6.1685 4.6747 4.3993 1.3785 4.0428 6.5602 3.3033 1.4514 1.1359 1.6764 2.0688 1.1262 4.4499 5.8063 4.8198 1.2766 1.0940 1.0870 1.0508 1.0709 1.1179 1.0594 7.4420 1.1287 1.0545 1.0811 1.0615 3.8284 1.8492 5.2343 1.1334 1.3276 1.0525 2.4090 1.1073 1.0769 1.0713 1.0897 1.0739 1.0726 1.0634 1.0868 1.0394 1.0831 1.0664 1.0627 1.0665 1.0610 1.0517 1.0595 1.0724 1.0649 1.0737 1.0655 1.0662 1.0690 0.0065 0.0163 0.0179 0.0239 0.0255 0.0418 0.0570 0.0588 0.0743 0.0774 0.0828 0.1175 0.1663 0.2045 0.1822 0.2121 0.0726 0.2537 0.4647 0.2590 0.1204 0.1025 0.1809 0.2293 0.1580 0.6295 0.8930 0.7566 0.2188 0.2004 0.2177 0.2317 0.2554 0.3149 0.3200 2.3988 0.3849 0.4128 0.4393 0.4713 1.9455 1.0572 3.0820 0.6914 0.9080 0.7494 2.1714 1.3554 1.6706 1.6915 1.7241 1.8073 1.8456 1.9086 2.0370 2.0699 5.0374 5.9412 6.5360 6.7461 7.9101 8.0972 8.1642 8.6356 8.6604 8.8355 9.3259 9.4331 9.4803 1.0660 1.2667 0.1980 1.0706 1.5587 2.0582 2.1876 12.1326 1.7946 0.1162 5.0615 1.2999 19.5100 72.1773 23.4126 28.3247 23.7427 34.3645 2.9803 30.2283 41.1385 24.5155 73.9704 77.7156 6.6510 9.4081 4.7338 12.6412 169.8691 1.2720 124.5458 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.032807 1.425E-9 2.17E-5 0.1914481 0.2101925 -859.8226145 -859.8216703 -859.8873508 -6.6322203,8.8172396,-2.1850192,-3.1549113,-2.2455765,-4.1525704 C01 [X(B1F3H14O7)] 1.4052261 0.2961155 -1.4089083 -0.9954343 -0.0840905 -0.1002753 -0.0836266 -0.7375472 0.1618383 -0.1396817 0.1427235 -1.0993255 0.3836405 -0.190088 0.3621277 -0.2151915 0.58284 -0.5009614 0.378043 -0.4651141 1.1694742 0.5973693 -0.083145 -0.3834672 -0.0863463 0.3452219 0.0942626 -0.3643198 0.09155 0.6241274 0.5580577 -0.2467263 -0.2058825 -0.2275838 0.4370362 0.1991303 -0.2102156 0.2221861 0.5338347 -0.7933963 0.0502414 0.0654686 0.0552367 -0.8083861 -0.0630986 0.0924144 -0.1005662 -0.6410354 0.4273516 0.1486402 0.0911694 0.1495221 0.5262816 0.1027911 0.0718199 0.0739584 0.2678782 -0.8948387 -0.2321667 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0.6386547 0.3843759 0.1279942 0.3828976 0.6840677 0.1372657 0.1440874 0.1468633 0.2754063 -0.8057522 -0.0693159 -0.0341672 -0.0732968 -0.8023451 -0.0861305 -0.0286358 -0.0851402 -0.6785633 0.4699723 -0.0942295 -0.1518993 -0.1267216 0.2921404 0.114281 -0.1268451 0.0794509 0.4221562 0.2773295 -0.0973629 0.0626013 -0.0601129 0.4576798 -0.1066033 0.0419155 -0.088716 0.3980433 1.9844113 0.0230646 -0.0526389 0.0295951 1.8734021 -0.0444583 -0.1042788 -0.0390178 1.7903372 -0.7542351 0.2779957 0.1314499 0.2786979 -1.0089956 -0.1743983 0.1230891 -0.1497157 -0.5153063 -0.729672 -0.1121501 -0.2477297 -0.1074124 -0.514877 -0.0849667 -0.2618919 -0.1227819 -0.9393479 -1.172364 -0.0681226 0.1132846 -0.0502403 -0.4846785 0.0329944 0.1100324 0.031821 -0.4761226 78.7750723|0.6138859|74.0083985|-1.0757315|-0.2132377|72.8441658 -0.000006180 0.000032775 0.000025646 -0.000003450 0.000010920 -0.000006052 0.000012840 -0.000004250 0.000009764 0.000010248 -0.000004565 0.000034122 -0.000028908 0.000003177 0.000014439 0.000013553 0.000000913 -0.000013573 0.000003208 -0.000029277 0.000021755 -0.000036295 -0.000041430 -0.000015585 0.000003126 -0.000003661 -0.000003421 -0.000001194 0.000006865 -0.000000701 0.000029859 -0.000000801 -0.000031183 -0.000003053 0.000006666 -0.000011681 -0.000002410 -0.000023577 0.000038244 -0.000007424 -0.000004096 -0.000009000 -0.000010121 0.000025472 -0.000020827 0.000010223 -0.000005476 -0.000008729 0.000002952 0.000002255 0.000004289 -0.000010834 -0.000015877 -0.000011955 -0.000003522 0.000016705 0.000021566 -0.000011497 0.000002552 -0.000007044 0.000027515 -0.000009429 -0.000010307 0.000074182 0.000079268 -0.000009699 0.000012546 -0.000034825 -0.000009633 -0.000011698 -0.000008519 0.000000876 -0.000063668 -0.000001787 -0.000001312 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.403,2.3051,.2387;.7687,1.8261,1.1606;1.109,2.178,-.4546;1.8598,.4668,1.7817;2.7892,-.3804,.6316;2.319,-1.159,.279;-1.4819,.7429,-.5573;-.4051,1.7618,-.0668;2.9135,.208,-.1294;-2.2866,1.137,-.9105;1.2076,1.0878,2.2043;.4251,.5512,2.4164;1.1378,-2.3634,-.5244;1.2985,-3.3115,-.5595;.2262,-2.2405,-.19;2.197,1.4988,-1.5311;2.6806,1.9937,-2.1997;1.6114,.8305,-1.9962;.4865,-.2844,-2.3733;-.3323,-.0504,-1.8969;.7444,-1.1481,-2.0087;-1.8586,-.3139,.4341;-1.3506,-1.5624,-.0394;-1.2075,-.0259,1.66;-3.2285,-.3576,.5723; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.403,2.3051,.2387;.7687,1.8261,1.1606;1.109,2.178,-.4546;1.8598,.4668,1.7817;2.7892,-.3804,.6316;2.319,-1.159,.279;-1.4819,.7429,-.5573;-.4051,1.7618,-.0668;2.9135,.208,-.1294;-2.2866,1.137,-.9105;1.2076,1.0878,2.2043;.4251,.5512,2.4164;1.1378,-2.3634,-.5244;1.2985,-3.3115,-.5595;.2262,-2.2405,-.19;2.197,1.4988,-1.5311;2.6806,1.9937,-2.1997;1.6114,.8305,-1.9962;.4865,-.2844,-2.3733;-.3323,-.0504,-1.8969;.7444,-1.1481,-2.0087;-1.8586,-.3139,.4341;-1.3506,-1.5624,-.0394;-1.2075,-.0259,1.66;-3.2285,-.3576,.5723; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF10 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.3764395966 25 25 25 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) -0.0279630504 0.000000 1.101413 0.000000 0.997638 1.687716 0.000000 2.807664 1.850450 2.914278 0.000000 3.613968 3.038261 3.247818 1.704183 0.000000 3.958862 3.477228 3.624540 2.261006 0.975565 0.000000 2.574211 3.031360 2.963552 4.088322 4.573634 4.331646 0.000000 1.020502 1.699495 1.617390 3.197499 3.909020 4.008831 1.561456 0.000000 3.291851 2.980377 2.691233 2.197676 0.969994 1.545613 4.448469 3.664847 0.000000 3.149425 3.754846 3.580737 4.989016 5.517690 5.281805 0.963112 2.154617 5.339873 0.000000 2.448105 1.351744 2.875425 0.994784 2.670284 3.160692 3.870276 2.865891 3.021673 4.681293 0.000000 2.796270 1.822198 3.369945 1.571083 3.105195 3.328623 3.537800 2.884632 3.576456 4.331834 0.972246 0.000000 4.787200 4.530682 4.541994 3.721501 2.827725 1.868476 4.063659 4.427976 3.149798 4.912051 4.400193 4.201306 0.000000 5.743275 5.443693 5.493721 4.480145 3.497477 2.525396 4.916209 5.374285 3.896140 5.724075 5.196214 4.953667 0.962247 0.000000 4.569208 4.319169 4.513569 3.726336 3.271703 2.401890 3.457417 4.053657 3.635974 4.270956 4.215848 3.824400 0.978734 1.559905 0.000000 2.645863 3.064659 1.674431 3.486201 2.925703 3.217955 3.879917 2.997280 2.035768 4.540745 3.886014 4.429442 4.129419 4.989030 4.434547 0.000000 3.351160 3.869735 2.355686 4.342419 3.696522 4.026622 4.646342 3.758217 2.743847 5.202807 4.731330 5.336281 4.916386 5.722332 5.290688 0.962177 0.000000 2.937610 3.415653 2.108260 3.803549 3.123992 3.104055 3.412687 2.942069 2.359664 4.057911 4.227754 4.577790 3.548410 4.395198 3.822575 1.003012 1.593057 0.000000 3.679014 4.125781 3.183137 4.440113 3.787002 3.340242 2.868497 3.209633 3.341801 3.442446 4.832991 4.862413 2.857385 3.621085 2.942976 2.610543 3.167644 1.627992 0.000000 3.263421 3.752542 3.020503 4.313396 4.030694 3.604514 1.935385 2.576552 3.704865 2.490426 4.526283 4.420416 3.065085 3.883639 2.832345 2.988515 3.653461 2.136250 0.975803 0.000000 4.134222 4.346298 3.689291 4.268386 3.426657 2.777166 3.261750 3.682308 3.174205 3.951509 4.791989 4.750834 1.958229 2.662197 2.183929 3.056859 3.695448 2.160211 0.972318 1.541632 0.000000 3.465845 3.465501 3.975678 4.031414 4.652539 4.265023 1.497242 2.583073 4.833556 2.023939 3.807918 3.145312 3.754723 4.465471 2.906555 4.857565 5.732946 4.388274 3.658211 2.798747 3.665917 0.000000 4.255539 4.172851 4.495785 4.211994 4.357261 3.705371 2.366396 3.456118 4.617895 2.986857 4.313047 3.694747 2.658773 3.216792 1.723080 4.917444 5.793350 4.281101 3.233457 2.602532 2.904912 1.428648 0.000000 3.169733 2.753965 3.833343 3.109011 4.142100 3.953074 2.362757 2.611821 4.498811 3.020640 2.714674 1.889581 3.966849 4.690541 3.222163 4.908970 5.838915 4.695420 4.382234 3.663070 4.304425 1.417594 2.295466 0.000000 4.515416 4.592594 5.128137 5.294675 6.018099 5.612725 2.353262 3.587796 6.207808 2.306473 4.942895 4.192312 4.928566 5.522712 4.007708 6.107909 6.937612 5.606529 4.741698 3.818321 4.803156 1.377537 2.313478 2.318973 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7587,-1.9212,-1.0011;-.8151,-2.0758,.0879;-1.5518,-1.3733,-1.2582;-1.4438,-1.3155,1.6535;-2.3956,.0913,1.515;-1.8577,.9046,1.5444;1.2013,-.2768,-1.2858;.0626,-1.3386,-1.1669;-2.7965,.0831,.6318;1.8138,-.4144,-2.0162;-.8619,-2.0932,1.4388;.0421,-1.8254,1.6763;-.6462,2.298,1.2579;-.6092,3.0834,1.8126;.269,1.9599,1.1803;-2.6748,-.1381,-1.3883;-3.3801,-.1116,-2.0422;-2.0732,.6497,-1.5417;-.845,1.7181,-1.5329;-.0118,1.2102,-1.5365;-.8347,2.2005,-.6888;1.9893,-.0435,-.0343;1.6654,1.2599,.4528;1.5638,-.9809,.9403;3.336,-.1504,-.3035; 0.8369755 0.5523316 0.5038443 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= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032806959458 -860.032806959 1 8.574064208769e+02 -3.696589752179e+03 1.150802047796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT61.700S Mon Apr 24 23:56:02 2023 -24.64827 -24.64500 -24.63285 -19.19616 -19.16955 -19.16570 -19.16060 -19.14877 -19.14504 -19.13929 -6.86094 -1.19967 -1.15813 -1.15405 -1.10379 -1.05981 -1.05544 -1.05115 -1.03470 -1.02710 -1.02325 -0.60554 -0.59474 -0.59219 -0.58253 -0.57869 -0.56823 -0.55604 -0.55143 -0.52645 -0.50742 -0.50014 -0.47536 -0.45090 -0.44712 -0.43783 -0.43249 -0.41957 -0.41696 -0.40895 -0.40085 -0.39172 -0.38813 -0.36890 -0.36840 -0.36483 -0.36109 -0.35813 -0.34640 -0.34306 -0.33434 -0.02426 0.00468 0.00867 0.02872 0.05128 0.06360 0.06722 0.07344 0.08403 0.09479 0.11066 0.11424 0.11753 0.12515 0.13294 0.13845 0.14772 0.15157 0.16004 0.17180 0.17543 0.18117 0.18495 0.19735 0.20378 0.20925 0.21248 0.22078 0.22205 0.22683 0.23046 0.23932 0.24029 0.24214 0.25320 0.25620 0.26177 0.26884 0.27592 0.28410 0.28805 0.29383 0.29957 0.30853 0.32160 0.32465 0.32990 0.33559 0.35612 0.36331 0.36808 0.38327 0.40333 0.40436 0.42939 0.44510 0.45197 0.46646 0.47971 0.48246 0.48467 0.49943 0.50361 0.51201 0.52481 0.53175 0.54140 0.54640 0.55996 0.56733 0.57726 0.59180 0.60064 0.60969 0.62545 0.63126 0.64789 0.65952 0.66974 0.78957 0.90905 0.92011 0.92838 0.93682 0.94388 0.94702 0.95657 0.96564 0.98125 0.98948 1.00548 1.01067 1.01160 1.03713 1.04439 1.04997 1.06784 1.07418 1.08754 1.10949 1.11739 1.13281 1.16807 1.20775 1.21913 1.24726 1.26149 1.27908 1.28624 1.29618 1.32699 1.33056 1.34921 1.35202 1.36499 1.37321 1.38364 1.38950 1.39640 1.41039 1.41652 1.42920 1.43530 1.43785 1.45887 1.46421 1.48062 1.48482 1.50111 1.52021 1.52197 1.54212 1.54606 1.56358 1.59041 1.60139 1.61551 1.62980 1.65895 1.67364 1.70471 1.71203 1.72863 1.73916 1.75378 1.77821 1.80049 1.82274 1.84718 2.00416 2.01107 2.02336 2.05104 2.05973 2.09259 2.10508 2.12600 2.14397 2.16660 2.18918 2.22794 2.24594 2.26178 2.28922 2.30314 2.33952 2.37462 2.40272 2.41935 2.45547 2.46862 2.49866 2.59312 2.61401 2.64262 2.64858 2.69461 2.71804 2.73307 2.76115 2.79845 2.82425 2.82823 2.90861 3.03632 3.06514 3.07541 3.09076 3.10777 3.11714 3.12999 3.13875 3.15366 3.16283 3.17246 3.18679 3.19065 3.26475 3.28446 3.28585 3.30449 3.31186 3.32728 3.33363 3.46492 3.49737 3.62880 3.65743 3.69064 3.70690 3.74485 3.78834 3.80375 3.81054 3.81523 3.82540 3.83705 3.84655 3.87206 3.87890 3.88302 3.89568 3.89776 3.90882 3.91790 3.92734 3.96238 3.99592 4.09489 4.24300 4.24464 4.36285 4.66009 4.67314 4.95999 4.97123 4.97898 4.99069 5.01313 5.06256 5.18975 5.28893 5.34005 5.36853 5.38228 5.44095 5.45878 5.54088 5.61350 5.62779 5.64045 5.66583 5.68305 5.70113 5.79073 6.32718 6.34210 6.34523 6.38432 6.42380 6.45251 6.48399 6.63894 6.66729 14.55780 49.86057 49.88296 49.89120 49.90405 49.92219 49.92831 49.94330 66.83290 66.84531 66.85910 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622669 0.459365 0.396434 0.417333 -0.623628 0.372695 -1.080318 0.517941 0.302000 0.341754 -0.619455 0.318373 -0.686033 0.321073 0.304481 -0.769633 0.332416 0.400501 -0.610373 0.359488 0.324640 1.182006 -0.465335 -0.508880 -0.364177 -0.00000 -4.3189 1.7008 -2.1453 5.1135 -75.8718 -66.5332 -61.9630 -2.0104 4.9884 9.6733 -7.7491 1.5895 6.1597 -2.0104 4.9884 9.6733 -60.9808 41.2319 -9.3060 2.4294 -0.4398 -41.7696 7.8712 6.4812 24.0656 -5.4209 -1443.4326 -758.2440 -585.8107 6.8877 127.0558 -33.4415 95.4637 34.0949 50.1122 -371.0082 -290.5113 -229.0361 12.1334 -8.7674 -7.9135 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.032807 RMSD=2.137e-09 Dipole=1.4052265,0.2961156,-1.4089082 Quadrupole=-6.6322195,8.8172389,-2.1850194,-3.1549129,-2.2455771,-4.1525707 PG=C01 [X(B1F3H14O7)] 0 0.4029585606 2.3051073301 0.2386698145 0 0.7686624281 1.8260649286 1.1605640993 0 1.1090127131 2.177965508 -0.4545864567 0 1.859830532 0.4667742442 1.7817301239 0 2.7892491894 -0.3804019638 0.6316381073 0 2.3189590792 -1.1589801995 0.278975795 0 -1.481897647 0.742946227 -0.5572774492 0 -0.4050556623 1.7617862464 -0.0668468121 0 2.9135157953 0.2079950742 -0.12943687 0 -2.2865919382 1.1369779276 -0.9105350512 0 1.2076445561 1.0877861412 2.2043321433 0 0.4251136145 0.5511777344 2.4163668837 0 1.1378085679 -2.363399799 -0.5244282772 0 1.2985172824 -3.311483138 -0.5595083743 0 0.2262448084 -2.2405181056 -0.1899563427 0 2.1969707002 1.4988420323 -1.5310888692 0 2.6806441715 1.9936771669 -2.1996562994 0 1.611351327 0.8304651548 -1.9962287483 0 0.4865494953 -0.284427331 -2.3733151218 0 -0.3322853479 -0.0504323507 -1.8969255747 0 0.7444001578 -1.148108165 -2.0086645532 0 -1.8586199961 -0.3138879993 0.4341430064 0 -1.350602031 -1.5623586171 -0.0394325218 0 -1.2074806011 -0.0258998313 1.65997108 0 -3.2285138469 -0.3576126993 0.5722999644 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.403,2.3051,.2387;.7687,1.8261,1.1606;1.109,2.178,-.4546;1.8598,.4668,1.7817;2.7892,-.3804,.6316;2.319,-1.159,.279;-1.4819,.7429,-.5573;-.4051,1.7618,-.0668;2.9135,.208,-.1294;-2.2866,1.137,-.9105;1.2076,1.0878,2.2043;.4251,.5512,2.4164;1.1378,-2.3634,-.5244;1.2985,-3.3115,-.5595;.2262,-2.2405,-.19;2.197,1.4988,-1.5311;2.6806,1.9937,-2.1997;1.6114,.8305,-1.9962;.4865,-.2844,-2.3733;-.3323,-.0504,-1.8969;.7444,-1.1481,-2.0087;-1.8586,-.3139,.4341;-1.3506,-1.5624,-.0394;-1.2075,-.0259,1.66;-3.2285,-.3576,.5723; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF10 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.3764395966 25 25 25 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) -0.0279630504 0.000000 1.101413 0.000000 0.997638 1.687716 0.000000 2.807664 1.850450 2.914278 0.000000 3.613968 3.038261 3.247818 1.704183 0.000000 3.958862 3.477228 3.624540 2.261006 0.975565 0.000000 2.574211 3.031360 2.963552 4.088322 4.573634 4.331646 0.000000 1.020502 1.699495 1.617390 3.197499 3.909020 4.008831 1.561456 0.000000 3.291851 2.980377 2.691233 2.197676 0.969994 1.545613 4.448469 3.664847 0.000000 3.149425 3.754846 3.580737 4.989016 5.517690 5.281805 0.963112 2.154617 5.339873 0.000000 2.448105 1.351744 2.875425 0.994784 2.670284 3.160692 3.870276 2.865891 3.021673 4.681293 0.000000 2.796270 1.822198 3.369945 1.571083 3.105195 3.328623 3.537800 2.884632 3.576456 4.331834 0.972246 0.000000 4.787200 4.530682 4.541994 3.721501 2.827725 1.868476 4.063659 4.427976 3.149798 4.912051 4.400193 4.201306 0.000000 5.743275 5.443693 5.493721 4.480145 3.497477 2.525396 4.916209 5.374285 3.896140 5.724075 5.196214 4.953667 0.962247 0.000000 4.569208 4.319169 4.513569 3.726336 3.271703 2.401890 3.457417 4.053657 3.635974 4.270956 4.215848 3.824400 0.978734 1.559905 0.000000 2.645863 3.064659 1.674431 3.486201 2.925703 3.217955 3.879917 2.997280 2.035768 4.540745 3.886014 4.429442 4.129419 4.989030 4.434547 0.000000 3.351160 3.869735 2.355686 4.342419 3.696522 4.026622 4.646342 3.758217 2.743847 5.202807 4.731330 5.336281 4.916386 5.722332 5.290688 0.962177 0.000000 2.937610 3.415653 2.108260 3.803549 3.123992 3.104055 3.412687 2.942069 2.359664 4.057911 4.227754 4.577790 3.548410 4.395198 3.822575 1.003012 1.593057 0.000000 3.679014 4.125781 3.183137 4.440113 3.787002 3.340242 2.868497 3.209633 3.341801 3.442446 4.832991 4.862413 2.857385 3.621085 2.942976 2.610543 3.167644 1.627992 0.000000 3.263421 3.752542 3.020503 4.313396 4.030694 3.604514 1.935385 2.576552 3.704865 2.490426 4.526283 4.420416 3.065085 3.883639 2.832345 2.988515 3.653461 2.136250 0.975803 0.000000 4.134222 4.346298 3.689291 4.268386 3.426657 2.777166 3.261750 3.682308 3.174205 3.951509 4.791989 4.750834 1.958229 2.662197 2.183929 3.056859 3.695448 2.160211 0.972318 1.541632 0.000000 3.465845 3.465501 3.975678 4.031414 4.652539 4.265023 1.497242 2.583073 4.833556 2.023939 3.807918 3.145312 3.754723 4.465471 2.906555 4.857565 5.732946 4.388274 3.658211 2.798747 3.665917 0.000000 4.255539 4.172851 4.495785 4.211994 4.357261 3.705371 2.366396 3.456118 4.617895 2.986857 4.313047 3.694747 2.658773 3.216792 1.723080 4.917444 5.793350 4.281101 3.233457 2.602532 2.904912 1.428648 0.000000 3.169733 2.753965 3.833343 3.109011 4.142100 3.953074 2.362757 2.611821 4.498811 3.020640 2.714674 1.889581 3.966849 4.690541 3.222163 4.908970 5.838915 4.695420 4.382234 3.663070 4.304425 1.417594 2.295466 0.000000 4.515416 4.592594 5.128137 5.294675 6.018099 5.612725 2.353262 3.587796 6.207808 2.306473 4.942895 4.192312 4.928566 5.522712 4.007708 6.107909 6.937612 5.606529 4.741698 3.818321 4.803156 1.377537 2.313478 2.318973 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7587,-1.9212,-1.0011;-.8151,-2.0758,.0879;-1.5518,-1.3733,-1.2582;-1.4438,-1.3155,1.6535;-2.3956,.0913,1.515;-1.8577,.9046,1.5444;1.2013,-.2768,-1.2858;.0626,-1.3386,-1.1669;-2.7965,.0831,.6318;1.8138,-.4144,-2.0162;-.8619,-2.0932,1.4388;.0421,-1.8254,1.6763;-.6462,2.298,1.2579;-.6092,3.0834,1.8126;.269,1.9599,1.1803;-2.6748,-.1381,-1.3883;-3.3801,-.1116,-2.0422;-2.0732,.6497,-1.5417;-.845,1.7181,-1.5329;-.0118,1.2102,-1.5365;-.8347,2.2005,-.6888;1.9893,-.0435,-.0343;1.6654,1.2599,.4528;1.5638,-.9809,.9403;3.336,-.1504,-.3035; 0.8369755 0.5523316 0.5038443 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= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032806959457 -860.032806959 1 8.574064208769e+02 -3.696589752179e+03 1.150802047796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.6216 162.67 0.0294 0.000 51 52 0.69180 -859.752718623 2 Singlet-A 7.8150 158.65 0.0567 0.000 49 52 -0.11791 50 52 0.68511 3 Singlet-A 7.8735 157.47 0.0048 0.000 49 52 0.66993 49 53 0.10148 50 52 0.10346 4 Singlet-A 8.1711 151.74 0.0423 0.000 47 52 0.59543 47 53 -0.24886 48 52 0.22340 5 Singlet-A 8.2971 149.43 0.0048 0.000 44 52 -0.24569 44 54 0.10334 45 52 0.20493 47 52 -0.23096 48 52 0.54435 6 Singlet-A 8.4080 147.46 0.0771 0.000 44 52 0.43991 44 54 -0.16116 45 52 -0.34113 48 52 0.34959 7 Singlet-A 8.4901 146.03 0.0269 0.000 46 52 0.64182 46 54 0.12680 51 53 0.17636 51 54 -0.10470 8 Singlet-A 8.4978 145.90 0.0049 0.000 46 52 -0.19109 51 53 0.59086 51 54 -0.29788 9 Singlet-A 8.6168 143.89 0.0106 0.000 44 52 -0.18930 45 52 -0.18339 49 52 -0.14074 49 53 0.30026 49 54 0.24948 50 53 0.38667 50 54 0.23392 51 54 0.13288 10 Singlet-A 8.6288 143.69 0.0053 0.000 44 52 0.37856 45 52 0.51048 49 53 0.13966 50 53 0.13381 50 54 0.13109 11 Singlet-A 8.7030 142.46 0.0046 0.000 49 54 -0.15325 50 53 -0.17112 50 54 0.10591 51 53 0.29662 51 54 0.56137 12 Singlet-A 8.7142 142.28 0.0051 0.000 49 53 -0.37662 50 53 0.47005 50 54 -0.32001 51 54 0.14043 13 Singlet-A 8.8352 140.33 0.0032 0.000 49 53 -0.30380 49 54 -0.29756 50 53 0.15177 50 54 0.50774 51 54 -0.12374 14 Singlet-A 8.9230 138.95 0.0076 0.000 43 52 0.14323 47 53 0.18485 49 53 -0.31916 49 54 0.50091 50 53 -0.17066 50 54 0.14954 15 Singlet-A 8.9905 137.91 0.0086 0.000 47 52 0.25034 47 53 0.53141 47 54 -0.15966 47 57 0.10138 48 53 0.18516 49 53 0.11576 49 54 -0.16814 16 Singlet-A 9.0863 136.45 0.0254 0.000 43 52 -0.21265 51 55 0.63432 17 Singlet-A 9.1158 136.01 0.0389 0.000 42 52 -0.13622 43 52 0.59282 49 53 0.10834 49 54 -0.11963 51 55 0.23105 18 Singlet-A 9.2003 134.76 0.0071 0.000 41 52 0.12223 42 52 0.45289 43 52 0.18365 44 52 0.11122 44 54 0.20139 45 53 0.11819 45 54 -0.16507 48 53 0.15105 48 54 -0.23801 19 Singlet-A 9.2295 134.33 0.0225 0.000 42 52 -0.38921 44 52 0.10797 44 53 -0.18459 44 54 0.19223 45 54 -0.21447 47 53 -0.15490 48 53 0.39077 20 Singlet-A 9.2488 134.05 0.0207 0.000 42 52 0.13386 46 52 -0.14199 46 53 0.49235 46 54 0.32825 48 53 0.26561 PT5086.900S Tue Apr 25 00:06:43 2023 -24.64827 -24.64500 -24.63285 -19.19616 -19.16955 -19.16570 -19.16060 -19.14877 -19.14504 -19.13929 -6.86094 -1.19967 -1.15813 -1.15405 -1.10379 -1.05981 -1.05544 -1.05115 -1.03470 -1.02710 -1.02325 -0.60554 -0.59474 -0.59219 -0.58253 -0.57869 -0.56823 -0.55604 -0.55143 -0.52645 -0.50742 -0.50014 -0.47536 -0.45090 -0.44712 -0.43783 -0.43249 -0.41957 -0.41696 -0.40895 -0.40085 -0.39172 -0.38813 -0.36890 -0.36840 -0.36483 -0.36109 -0.35813 -0.34640 -0.34306 -0.33434 -0.02426 0.00468 0.00867 0.02872 0.05128 0.06360 0.06722 0.07344 0.08403 0.09479 0.11066 0.11424 0.11753 0.12515 0.13294 0.13845 0.14772 0.15157 0.16004 0.17180 0.17543 0.18117 0.18495 0.19735 0.20378 0.20925 0.21248 0.22078 0.22205 0.22683 0.23046 0.23932 0.24029 0.24214 0.25320 0.25620 0.26177 0.26884 0.27592 0.28410 0.28805 0.29383 0.29957 0.30853 0.32160 0.32465 0.32990 0.33559 0.35612 0.36331 0.36808 0.38327 0.40333 0.40436 0.42939 0.44510 0.45197 0.46646 0.47971 0.48246 0.48467 0.49943 0.50361 0.51201 0.52481 0.53175 0.54140 0.54640 0.55996 0.56733 0.57726 0.59180 0.60064 0.60969 0.62545 0.63126 0.64789 0.65952 0.66974 0.78957 0.90905 0.92011 0.92838 0.93682 0.94388 0.94702 0.95657 0.96564 0.98125 0.98948 1.00548 1.01067 1.01160 1.03713 1.04439 1.04997 1.06784 1.07418 1.08754 1.10949 1.11739 1.13281 1.16807 1.20775 1.21913 1.24726 1.26149 1.27908 1.28624 1.29618 1.32699 1.33056 1.34921 1.35202 1.36499 1.37321 1.38364 1.38950 1.39640 1.41039 1.41652 1.42920 1.43530 1.43785 1.45887 1.46421 1.48062 1.48482 1.50111 1.52021 1.52197 1.54212 1.54606 1.56358 1.59041 1.60139 1.61551 1.62980 1.65895 1.67364 1.70471 1.71203 1.72863 1.73916 1.75378 1.77821 1.80049 1.82274 1.84718 2.00416 2.01107 2.02336 2.05104 2.05973 2.09259 2.10508 2.12600 2.14397 2.16660 2.18918 2.22794 2.24594 2.26178 2.28922 2.30314 2.33952 2.37462 2.40272 2.41935 2.45547 2.46862 2.49866 2.59312 2.61401 2.64262 2.64858 2.69461 2.71804 2.73307 2.76115 2.79845 2.82425 2.82823 2.90861 3.03632 3.06514 3.07541 3.09076 3.10777 3.11714 3.12999 3.13875 3.15366 3.16283 3.17246 3.18679 3.19065 3.26475 3.28446 3.28585 3.30449 3.31186 3.32728 3.33363 3.46492 3.49737 3.62880 3.65743 3.69064 3.70690 3.74485 3.78834 3.80375 3.81054 3.81523 3.82540 3.83705 3.84655 3.87206 3.87890 3.88302 3.89568 3.89776 3.90882 3.91790 3.92734 3.96238 3.99592 4.09489 4.24300 4.24464 4.36285 4.66009 4.67314 4.95999 4.97123 4.97898 4.99069 5.01313 5.06256 5.18975 5.28893 5.34005 5.36853 5.38228 5.44095 5.45878 5.54088 5.61350 5.62779 5.64045 5.66583 5.68305 5.70113 5.79073 6.32718 6.34210 6.34523 6.38432 6.42380 6.45251 6.48399 6.63894 6.66729 14.55780 49.86057 49.88296 49.89120 49.90405 49.92219 49.92831 49.94330 66.83290 66.84531 66.85910 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622669 0.459365 0.396434 0.417333 -0.623628 0.372695 -1.080318 0.517941 0.302000 0.341754 -0.619455 0.318373 -0.686033 0.321073 0.304481 -0.769633 0.332416 0.400501 -0.610373 0.359488 0.324640 1.182006 -0.465335 -0.508880 -0.364177 -0.00000 -4.3189 1.7008 -2.1453 5.1135 -75.8718 -66.5332 -61.9630 -2.0104 4.9884 9.6733 -7.7491 1.5895 6.1597 -2.0104 4.9884 9.6733 -60.9808 41.2319 -9.3060 2.4294 -0.4398 -41.7696 7.8712 6.4812 24.0656 -5.4209 -1443.4326 -758.2440 -585.8107 6.8877 127.0558 -33.4415 95.4637 34.0949 50.1122 -371.0082 -290.5113 -229.0361 12.1334 -8.7674 -7.9135 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.032807 RMSD=2.137e-09 PG=C01 [X(B1F3H14O7)] 0 0.4029585606 2.3051073301 0.2386698145 0 0.7686624281 1.8260649286 1.1605640993 0 1.1090127131 2.177965508 -0.4545864567 0 1.859830532 0.4667742442 1.7817301239 0 2.7892491894 -0.3804019638 0.6316381073 0 2.3189590792 -1.1589801995 0.278975795 0 -1.481897647 0.742946227 -0.5572774492 0 -0.4050556623 1.7617862464 -0.0668468121 0 2.9135157953 0.2079950742 -0.12943687 0 -2.2865919382 1.1369779276 -0.9105350512 0 1.2076445561 1.0877861412 2.2043321433 0 0.4251136145 0.5511777344 2.4163668837 0 1.1378085679 -2.363399799 -0.5244282772 0 1.2985172824 -3.311483138 -0.5595083743 0 0.2262448084 -2.2405181056 -0.1899563427 0 2.1969707002 1.4988420323 -1.5310888692 0 2.6806441715 1.9936771669 -2.1996562994 0 1.611351327 0.8304651548 -1.9962287483 0 0.4865494953 -0.284427331 -2.3733151218 0 -0.3322853479 -0.0504323507 -1.8969255747 0 0.7444001578 -1.148108165 -2.0086645532 0 -1.8586199961 -0.3138879993 0.4341430064 0 -1.350602031 -1.5623586171 -0.0394325218 0 -1.2074806011 -0.0258998313 1.65997108 0 -3.2285138469 -0.3576126993 0.5722999644 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.403,2.3051,.2387;.7687,1.8261,1.1606;1.109,2.178,-.4546;1.8598,.4668,1.7817;2.7892,-.3804,.6316;2.319,-1.159,.279;-1.4819,.7429,-.5573;-.4051,1.7618,-.0668;2.9135,.208,-.1294;-2.2866,1.137,-.9105;1.2076,1.0878,2.2043;.4251,.5512,2.4164;1.1378,-2.3634,-.5244;1.2985,-3.3115,-.5595;.2262,-2.2405,-.19;2.197,1.4988,-1.5311;2.6806,1.9937,-2.1997;1.6114,.8305,-1.9962;.4865,-.2844,-2.3733;-.3323,-.0504,-1.8969;.7444,-1.1481,-2.0087;-1.8586,-.3139,.4341;-1.3506,-1.5624,-.0394;-1.2075,-.0259,1.66;-3.2285,-.3576,.5723; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF10 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 828.3764395966 25 25 25 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) -0.0279630504 0.000000 1.101413 0.000000 0.997638 1.687716 0.000000 2.807664 1.850450 2.914278 0.000000 3.613968 3.038261 3.247818 1.704183 0.000000 3.958862 3.477228 3.624540 2.261006 0.975565 0.000000 2.574211 3.031360 2.963552 4.088322 4.573634 4.331646 0.000000 1.020502 1.699495 1.617390 3.197499 3.909020 4.008831 1.561456 0.000000 3.291851 2.980377 2.691233 2.197676 0.969994 1.545613 4.448469 3.664847 0.000000 3.149425 3.754846 3.580737 4.989016 5.517690 5.281805 0.963112 2.154617 5.339873 0.000000 2.448105 1.351744 2.875425 0.994784 2.670284 3.160692 3.870276 2.865891 3.021673 4.681293 0.000000 2.796270 1.822198 3.369945 1.571083 3.105195 3.328623 3.537800 2.884632 3.576456 4.331834 0.972246 0.000000 4.787200 4.530682 4.541994 3.721501 2.827725 1.868476 4.063659 4.427976 3.149798 4.912051 4.400193 4.201306 0.000000 5.743275 5.443693 5.493721 4.480145 3.497477 2.525396 4.916209 5.374285 3.896140 5.724075 5.196214 4.953667 0.962247 0.000000 4.569208 4.319169 4.513569 3.726336 3.271703 2.401890 3.457417 4.053657 3.635974 4.270956 4.215848 3.824400 0.978734 1.559905 0.000000 2.645863 3.064659 1.674431 3.486201 2.925703 3.217955 3.879917 2.997280 2.035768 4.540745 3.886014 4.429442 4.129419 4.989030 4.434547 0.000000 3.351160 3.869735 2.355686 4.342419 3.696522 4.026622 4.646342 3.758217 2.743847 5.202807 4.731330 5.336281 4.916386 5.722332 5.290688 0.962177 0.000000 2.937610 3.415653 2.108260 3.803549 3.123992 3.104055 3.412687 2.942069 2.359664 4.057911 4.227754 4.577790 3.548410 4.395198 3.822575 1.003012 1.593057 0.000000 3.679014 4.125781 3.183137 4.440113 3.787002 3.340242 2.868497 3.209633 3.341801 3.442446 4.832991 4.862413 2.857385 3.621085 2.942976 2.610543 3.167644 1.627992 0.000000 3.263421 3.752542 3.020503 4.313396 4.030694 3.604514 1.935385 2.576552 3.704865 2.490426 4.526283 4.420416 3.065085 3.883639 2.832345 2.988515 3.653461 2.136250 0.975803 0.000000 4.134222 4.346298 3.689291 4.268386 3.426657 2.777166 3.261750 3.682308 3.174205 3.951509 4.791989 4.750834 1.958229 2.662197 2.183929 3.056859 3.695448 2.160211 0.972318 1.541632 0.000000 3.465845 3.465501 3.975678 4.031414 4.652539 4.265023 1.497242 2.583073 4.833556 2.023939 3.807918 3.145312 3.754723 4.465471 2.906555 4.857565 5.732946 4.388274 3.658211 2.798747 3.665917 0.000000 4.255539 4.172851 4.495785 4.211994 4.357261 3.705371 2.366396 3.456118 4.617895 2.986857 4.313047 3.694747 2.658773 3.216792 1.723080 4.917444 5.793350 4.281101 3.233457 2.602532 2.904912 1.428648 0.000000 3.169733 2.753965 3.833343 3.109011 4.142100 3.953074 2.362757 2.611821 4.498811 3.020640 2.714674 1.889581 3.966849 4.690541 3.222163 4.908970 5.838915 4.695420 4.382234 3.663070 4.304425 1.417594 2.295466 0.000000 4.515416 4.592594 5.128137 5.294675 6.018099 5.612725 2.353262 3.587796 6.207808 2.306473 4.942895 4.192312 4.928566 5.522712 4.007708 6.107909 6.937612 5.606529 4.741698 3.818321 4.803156 1.377537 2.313478 2.318973 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7587,-1.9212,-1.0011;-.8151,-2.0758,.0879;-1.5518,-1.3733,-1.2582;-1.4438,-1.3155,1.6535;-2.3956,.0913,1.515;-1.8577,.9046,1.5444;1.2013,-.2768,-1.2858;.0626,-1.3386,-1.1669;-2.7965,.0831,.6318;1.8138,-.4144,-2.0162;-.8619,-2.0932,1.4388;.0421,-1.8254,1.6763;-.6462,2.298,1.2579;-.6092,3.0834,1.8126;.269,1.9599,1.1803;-2.6748,-.1381,-1.3883;-3.3801,-.1116,-2.0422;-2.0732,.6497,-1.5417;-.845,1.7181,-1.5329;-.0118,1.2102,-1.5365;-.8347,2.2005,-.6888;1.9893,-.0435,-.0343;1.6654,1.2599,.4528;1.5638,-.9809,.9403;3.336,-.1504,-.3035; 0.8369755 0.5523316 0.5038443 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= 555 RedAO= T EigKep= 4.40D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.038238433736 -860.076492659432 -0.038254225696 -860.076688921411 -0.000196261979 -860.076978501697 -0.000289580285 -860.076995996210 -0.000017494513 -860.076997376779 -0.000001380569 -860.076997501557 -0.000000124779 -860.076997516482 -0.000000014925 -860.076997516644 -0.000000000162 -860.076997516742 -0.000000000098 -860.076997517 10 8.572710298766e+02 -3.696834022014e+03 1.151137518074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1906.300S Tue Apr 25 00:10:42 2023 -24.64522 -24.64180 -24.63036 -19.19400 -19.16720 -19.16286 -19.15942 -19.14464 -19.14320 -19.13838 -6.84922 -1.19466 -1.15387 -1.14975 -1.10045 -1.05662 -1.05216 -1.04798 -1.03108 -1.02408 -1.01967 -0.60213 -0.59123 -0.58794 -0.57924 -0.57478 -0.56476 -0.55287 -0.54911 -0.52213 -0.50309 -0.49604 -0.47317 -0.44884 -0.44517 -0.43593 -0.43088 -0.41820 -0.41453 -0.40687 -0.39976 -0.38960 -0.38603 -0.36736 -0.36668 -0.36249 -0.35902 -0.35709 -0.34418 -0.34134 -0.33396 -0.02342 0.00432 0.00860 0.02858 0.05032 0.06332 0.06671 0.07296 0.08228 0.09417 0.11010 0.11463 0.11631 0.12446 0.13164 0.13659 0.14508 0.14932 0.15839 0.17052 0.17334 0.17747 0.18141 0.19234 0.20114 0.20696 0.20899 0.21558 0.21952 0.21978 0.22624 0.23367 0.23677 0.23833 0.24733 0.25225 0.25765 0.26283 0.27006 0.27479 0.28162 0.28449 0.29059 0.29425 0.30900 0.31113 0.32239 0.32920 0.34467 0.35616 0.35838 0.36774 0.37601 0.39460 0.39813 0.41394 0.42082 0.42658 0.42911 0.43609 0.44786 0.45489 0.46647 0.47229 0.48156 0.48422 0.49020 0.50701 0.50891 0.51194 0.53184 0.54044 0.55438 0.55874 0.56705 0.57150 0.57981 0.59551 0.60683 0.61081 0.62383 0.63589 0.64375 0.65504 0.66753 0.67118 0.69242 0.70180 0.70731 0.72519 0.73817 0.74753 0.76976 0.78034 0.80200 0.80739 0.81809 0.82556 0.83249 0.84536 0.84890 0.86157 0.87626 0.87996 0.88684 0.89425 0.90629 0.91629 0.92228 0.93710 0.94160 0.94535 0.95970 0.96438 0.96983 0.97256 0.97890 0.99181 1.00445 1.01174 1.02445 1.03785 1.04238 1.05252 1.06060 1.07311 1.07769 1.08086 1.09698 1.10163 1.10654 1.10992 1.11898 1.12780 1.14476 1.15201 1.16711 1.17707 1.19155 1.19891 1.21180 1.21970 1.23001 1.24287 1.24878 1.26062 1.27587 1.28331 1.28763 1.29423 1.30259 1.30909 1.31813 1.32421 1.33630 1.34643 1.35242 1.35500 1.36832 1.37842 1.38725 1.39363 1.40805 1.41379 1.42467 1.44242 1.44576 1.45416 1.46856 1.47306 1.48530 1.49222 1.50027 1.50361 1.52852 1.54126 1.54671 1.55758 1.57464 1.59788 1.60290 1.62179 1.62960 1.64023 1.65827 1.66663 1.68519 1.68635 1.70726 1.72011 1.74442 1.75786 1.78018 1.78985 1.81133 1.82626 1.83147 1.85557 1.87601 1.88289 1.89801 1.93006 1.93864 1.95213 1.97914 1.99825 2.01236 2.05022 2.06912 2.07757 2.11185 2.12004 2.18438 2.20065 2.22488 2.24351 2.26566 2.29617 2.30324 2.33660 2.43168 2.45502 2.49265 2.54784 2.61542 2.62616 2.65418 2.67884 2.69857 2.72181 2.72697 2.74838 2.78989 2.80959 2.82369 2.85975 2.86787 2.88830 2.91555 2.97755 2.99196 3.01753 3.04002 3.10511 3.15490 3.16327 3.17735 3.19529 3.20292 3.22251 3.24790 3.26623 3.27795 3.29794 3.31798 3.33763 3.35794 3.37135 3.37663 3.38519 3.40115 3.40920 3.41623 3.42928 3.43452 3.44578 3.44879 3.46427 3.46945 3.48376 3.49523 3.50088 3.51544 3.52822 3.54816 3.56655 3.56943 3.58224 3.63350 3.75711 3.77306 3.80356 3.81750 3.84577 3.88008 3.90691 3.93907 4.01853 4.03444 4.04339 4.07752 4.08213 4.08966 4.12986 4.14476 4.16318 4.17674 4.17905 4.20079 4.22698 4.26196 4.27952 4.30221 4.32127 4.32645 4.34199 4.35628 4.36904 4.37692 4.51949 4.61125 4.61755 4.65181 4.66229 4.66895 4.67652 4.68315 4.68719 4.69533 4.71101 4.71684 4.72967 4.73803 4.76148 4.77589 4.79870 4.80868 4.82128 4.83806 4.85186 4.86266 4.88376 4.91262 4.95027 4.96190 4.98596 4.99514 5.02784 5.05780 5.07022 5.07778 5.08426 5.10979 5.11314 5.12571 5.12904 5.14431 5.15682 5.18389 5.19647 5.22166 5.22603 5.23619 5.24084 5.25659 5.27518 5.28536 5.30118 5.30985 5.32800 5.33571 5.34652 5.34998 5.35537 5.37559 5.39185 5.40847 5.41754 5.43349 5.44349 5.45311 5.46740 5.48257 5.50282 5.51027 5.52772 5.53249 5.56270 5.56352 5.57789 5.58412 5.59876 5.61394 5.63339 5.66732 5.67447 5.72407 5.73463 5.73991 5.75179 5.76109 5.77157 5.78849 5.81370 5.82385 5.87483 5.90543 5.91940 6.08523 6.41895 6.44591 6.49786 6.51173 6.55455 6.57950 6.65203 6.65336 6.66093 6.66191 6.66532 6.66812 6.72292 6.73438 6.75304 6.79168 6.80729 6.86844 6.88601 6.89203 6.92041 6.93642 6.96751 6.97955 6.99343 6.99620 7.00547 7.00783 7.04840 7.05810 7.07749 7.10854 7.12790 7.14221 7.18160 7.23832 7.34659 7.37616 7.40685 7.44584 7.47054 7.67192 8.02945 8.06309 14.32629 14.34288 14.36053 14.36815 14.37070 14.38296 14.38652 14.39813 14.40216 14.41173 14.42291 14.42707 14.42929 14.44874 14.45509 14.46514 14.47688 14.48687 14.50020 14.51874 14.54677 14.63435 14.64169 14.65206 14.65736 14.67550 14.68148 14.79222 14.89995 14.95756 14.99486 15.01089 15.03875 15.06584 15.06996 16.00096 19.33465 19.35359 19.35955 19.37130 19.37921 19.38706 19.41103 19.43205 19.45736 19.47085 19.51944 19.58002 19.60268 19.65968 19.69299 49.97935 49.99982 50.01590 50.03814 50.05761 50.07540 50.15267 66.99938 67.07276 67.09180 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.776852 0.613185 0.418554 0.449279 -0.626547 0.361961 -0.941694 0.586777 0.273890 0.291679 -0.732286 0.323573 -0.629278 0.269762 0.336124 -0.748979 0.283500 0.470735 -0.653629 0.351777 0.308135 1.170796 -0.516529 -0.451565 -0.432369 -0.00000 -4.3717 1.5182 -2.0410 5.0579 -74.9730 -65.6372 -61.5145 -1.7469 4.7815 9.2114 -7.5981 1.7377 5.8604 -1.7469 4.7815 9.2114 -60.2592 38.6002 -8.8352 1.5727 -0.7974 -39.7341 6.9216 6.0958 23.4320 -5.0939 -1432.9836 -750.4090 -583.6692 9.1077 124.2680 -31.6342 91.8730 31.9234 47.4121 -368.5936 -288.0734 -226.1493 11.3808 -8.6049 -7.6822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0769975 RMSD=2.810e-09 Dipole=1.4339819,0.3347005,-1.3384741 Quadrupole=-6.4874042,8.5413108,-2.0539066,-2.9367705,-2.0542187,-3.8773803 PG=C01 [X(B1F3H14O7)] 0 0.4029585606 2.3051073301 0.2386698145 0 0.7686624281 1.8260649286 1.1605640993 0 1.1090127131 2.177965508 -0.4545864567 0 1.859830532 0.4667742442 1.7817301239 0 2.7892491894 -0.3804019638 0.6316381073 0 2.3189590792 -1.1589801995 0.278975795 0 -1.481897647 0.742946227 -0.5572774492 0 -0.4050556623 1.7617862464 -0.0668468121 0 2.9135157953 0.2079950742 -0.12943687 0 -2.2865919382 1.1369779276 -0.9105350512 0 1.2076445561 1.0877861412 2.2043321433 0 0.4251136145 0.5511777344 2.4163668837 0 1.1378085679 -2.363399799 -0.5244282772 0 1.2985172824 -3.311483138 -0.5595083743 0 0.2262448084 -2.2405181056 -0.1899563427 0 2.1969707002 1.4988420323 -1.5310888692 0 2.6806441715 1.9936771669 -2.1996562994 0 1.611351327 0.8304651548 -1.9962287483 0 0.4865494953 -0.284427331 -2.3733151218 0 -0.3322853479 -0.0504323507 -1.8969255747 0 0.7444001578 -1.148108165 -2.0086645532 0 -1.8586199961 -0.3138879993 0.4341430064 0 -1.350602031 -1.5623586171 -0.0394325218 0 -1.2074806011 -0.0258998313 1.65997108 0 -3.2285138469 -0.3576126993 0.5722999644