Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 8h2O-BF3/ CONF1 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6367,-1.4186,-.0955;.2573,-.6433,-1.1914;-.2466,-2.4834,.0684;1.9336,-1.9031,-.287;.6362,-.6042,1.1573;1.2908,.2455,1.1129;-.2911,-.2654,1.4631;.8005,2.3091,-1.5543;-2.2271,1.7516,-.5796;-1.6127,.2854,1.9063;-1.7092,1.1063,1.3771;2.1192,1.3503,.9922;1.6449,1.9412,.3492;-2.27,-.3234,1.5137;2.9116,1.0149,.5119;.7375,2.832,-.749;-.1926,2.7167,-.4562;-1.8112,2.3477,.0931;-2.4238,3.0806,.213;-2.8234,.5411,-1.6124;-2.0096,.2037,-2.0006;-3.0823,-.1495,-.9748;4.1954,.1793,-.3465;4.7838,-.1337,.3482;3.6823,-.6015,-.5841;-3.2344,-1.3922,.395;-2.5811,-2.0765,.2101;-4.0252,-1.8656,.6755; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084107/Gau-2038.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084107/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.395 1.3932 1.3976 1.4943 1.0736 1.0335 1.3862 1.4989 0.9622 0.9904 1.6993 0.9815 0.9782 1.7889 0.9937 0.9854 1.6802 1.8232 1.7559 0.9819 1.7486 0.9627 0.9627 0.975 1.8558 0.9627 0.964 0.964 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 24 14 14 14 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 24 25 25 22 27 28 27 28 28 110.168 109.7211 110.8305 109.8514 108.5193 107.7057 113.3568 115.2853 107.446 103.5668 104.1855 103.7724 104.1878 104.5784 105.7145 102.9138 104.3424 104.7354 95.3867 107.6009 105.9959 108.6094 118.3677 117.8722 101.4275 101.5561 103.8874 104.4022 96.7069 103.8726 90.972 100.1017 122.9287 106.1585 127.6734 105.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 20 6 7 9 11 13 14 15 17 22 6 7 9 11 13 14 15 17 22 12 10 20 18 16 26 23 18 26 12 10 20 18 16 26 23 18 26 9 8 1 2 1 1 1 1 1 9 8 1 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2855 172.1287 167.6782 175.1801 168.1926 171.5111 174.4428 169.6834 182.0973 181.784 176.6765 174.905 178.0214 189.0426 182.4384 179.5329 174.1192 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 22 27 28 22 27 28 8 17 8 17 24 25 24 25 9 11 19 9 11 19 21 22 21 22 21 22 14 27 28 14 27 28 -58.5597 65.8543 -179.656 -55.242 61.4708 -174.1152 -83.8548 24.4361 42.9984 151.2893 70.2877 -40.0103 -57.4068 -167.7047 86.7801 -22.2038 -163.1593 -19.0754 -128.0592 90.9852 -87.8171 18.1025 134.6316 17.2691 123.1888 -120.2821 -67.9039 40.2312 41.0944 149.2296 -90.2676 15.0718 161.7005 -92.96 -1.6767 99.5537 -122.0532 -108.1307 -6.9003 131.4928 -89.7812 16.2257 19.9036 125.9105 149.451 -104.542 -12.002 -111.8123 121.6555 90.7543 -9.0559 -135.5882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 939.2875823231 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.65D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00219 0.00230 0.00272 0.00318 0.00530 0.00587 0.00665 0.00916 0.01097 0.01155 0.01480 0.01791 0.02113 0.02287 0.02531 0.02639 0.03058 0.03095 0.03257 0.03563 0.03699 0.03943 0.04194 0.04335 0.04782 0.05066 0.05356 0.05781 0.05877 0.06123 0.06254 0.06344 0.06520 0.06911 0.07081 0.07360 0.07483 0.07862 0.07955 0.08288 0.08493 0.08902 0.09357 0.10282 0.10901 0.11484 0.11575 0.12130 0.12353 0.13254 0.15389 0.15904 0.23496 0.24897 0.25438 0.30842 0.31771 0.34363 0.41194 0.43411 0.44098 0.46418 0.46680 0.47843 0.48843 0.49978 0.50241 0.50634 0.51905 0.54586 0.54769 0.54794 0.54906 0.54932 0.55086 0.57442 0.91410 -3.34211913e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.67111 2.65397 2.65958 2.80973 1.97693 1.94868 2.77898 2.87476 1.82394 1.86819 3.31311 1.85500 1.85147 3.43227 1.86659 1.85718 3.30543 3.44955 3.41761 1.85834 3.35272 1.82438 1.83426 1.84680 3.53704 1.82473 1.83412 1.83335 1.82416 1.91834 1.90028 1.93545 1.92876 1.89440 1.88653 1.99017 2.01936 1.89182 1.81484 1.78948 1.82182 1.85335 1.78690 1.85472 1.92166 1.83442 1.85990 1.60647 1.89582 1.85433 1.90298 2.09166 2.04934 1.73930 1.77648 1.79758 1.94024 1.66685 1.83118 1.50218 1.73930 2.24562 1.79037 2.23807 1.85721 3.14437 3.13721 2.94243 2.89659 3.10721 2.86222 2.90550 3.08065 2.86763 3.16907 3.15704 3.08107 3.06679 3.04756 3.23415 3.20906 3.08451 3.07410 -0.97493 1.23684 -3.08387 -0.87210 1.10685 -2.96457 -1.54870 0.34697 0.71248 2.60815 1.46216 -0.47539 -0.81181 -2.74935 1.34018 -0.55912 -3.05807 -0.47660 -2.37590 1.40833 -1.43669 0.34407 2.42846 0.39523 2.17598 -2.02281 -1.65763 0.31861 0.23820 2.21444 -1.92434 -0.06676 2.46396 -1.96165 0.55979 2.27714 -1.56299 -1.47108 0.24627 2.68933 -1.33542 0.48742 0.55945 2.38229 2.84244 -1.61791 -0.32718 -2.05074 2.09335 1.42441 -0.29915 -2.43825 -0.00005 0.00004 0.00004 -0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00004 0.00003 -0.00004 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00019 0.00001 -0.00001 -0.00001 0.00006 -0.00016 -0.00008 0.00041 -0.00003 -0.00006 0.00045 -0.00001 -0.00002 -0.00021 0.00001 -0.00002 -0.00002 -0.00004 0.00008 -0.00002 -0.00018 0.00000 -0.00002 -0.00000 -0.00019 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00017 0.00001 -0.00008 -0.00011 0.00030 0.00009 0.00004 -0.00006 -0.00012 0.00003 -0.00031 -0.00009 0.00003 -0.00035 0.00008 -0.00014 0.00009 0.00006 -0.00015 0.00002 -0.00010 0.00008 -0.00034 0.00012 -0.00004 -0.00021 -0.00010 -0.00001 0.00006 0.00011 -0.00018 0.00033 -0.00014 -0.00002 0.00009 0.00000 0.00029 -0.00029 0.00025 -0.00008 0.00023 0.00040 0.00028 -0.00014 0.00014 -0.00029 0.00004 0.00006 -0.00015 0.00043 -0.00029 -0.00019 -0.00052 -0.00010 -0.00056 -0.00014 -0.00046 -0.00004 -0.00030 -0.00030 0.00026 0.00025 0.00032 0.00040 -0.00014 -0.00006 -0.00032 -0.00039 -0.00050 -0.00015 -0.00022 -0.00033 0.00027 0.00060 0.00055 0.00018 0.00051 0.00046 -0.00031 -0.00043 -0.00049 -0.00060 -0.00011 -0.00020 0.00018 0.00009 0.00012 0.00033 0.00018 0.00041 0.00062 0.00047 -0.00034 -0.00041 -0.00028 -0.00035 -0.00021 -0.00028 0.00034 0.00027 -0.00009 0.00001 -0.00006 -0.00041 -0.00009 0.00007 0.00010 0.00000 -0.00006 0.00008 -0.00011 -0.00026 0.00004 0.00004 0.00009 0.00004 0.00002 0.00004 0.00010 0.00005 -0.00081 -0.00021 -0.00025 0.00007 -0.00002 -0.00000 0.00002 -0.00001 0.00038 0.00001 0.00001 0.00003 0.00001 0.00007 -0.00000 -0.00013 -0.00014 0.00005 0.00015 0.00004 0.00002 0.00021 -0.00001 0.00032 -0.00008 0.00019 0.00003 0.00015 -0.00009 -0.00011 -0.00009 -0.00014 0.00024 -0.00003 -0.00004 -0.00013 0.00010 -0.00018 0.00007 0.00002 -0.00022 0.00012 -0.00008 0.00055 0.00015 -0.00007 0.00001 -0.00043 -0.00007 0.00004 -0.00032 -0.00014 0.00025 -0.00025 -0.00037 -0.00026 0.00031 -0.00024 -0.00001 -0.00041 0.00036 0.00041 0.00001 0.00045 0.00017 0.00012 -0.00047 0.00011 0.00047 0.00007 0.00043 0.00013 0.00048 0.00008 0.00002 0.00014 0.00008 0.00026 0.00001 0.00000 -0.00025 0.00040 0.00015 0.00036 0.00003 -0.00023 -0.00002 -0.00009 -0.00007 0.00004 -0.00011 -0.00008 0.00002 -0.00013 -0.00039 -0.00003 -0.00029 0.00036 0.00024 0.00016 0.00004 -0.00004 -0.00008 -0.00021 0.00008 0.00004 -0.00009 -0.00001 -0.00002 -0.00006 -0.00008 0.00014 0.00013 0.00005 -0.00014 0.00015 -0.00017 -0.00037 -0.00007 -0.00028 0.00007 0.00009 -0.00001 -0.00000 -0.00008 -0.00019 0.00015 0.00001 -0.00003 0.00054 0.00002 0.00001 -0.00017 0.00011 0.00003 -0.00083 -0.00025 -0.00018 0.00004 -0.00020 0.00000 -0.00000 -0.00001 0.00019 -0.00001 -0.00001 -0.00000 0.00000 0.00006 0.00002 0.00004 -0.00013 -0.00003 0.00003 0.00034 0.00011 0.00025 -0.00007 0.00020 -0.00005 -0.00014 -0.00006 0.00018 -0.00043 -0.00003 -0.00027 -0.00005 0.00029 -0.00019 -0.00003 -0.00022 0.00019 -0.00052 0.00019 -0.00002 -0.00042 0.00002 -0.00009 0.00061 0.00026 -0.00026 0.00033 -0.00057 -0.00009 0.00012 -0.00033 0.00016 -0.00005 -0.00002 -0.00045 -0.00002 0.00068 0.00003 -0.00015 -0.00027 0.00007 0.00046 0.00005 0.00030 0.00060 -0.00018 -0.00066 -0.00041 0.00037 -0.00049 0.00029 -0.00033 0.00044 -0.00021 -0.00028 0.00040 0.00033 0.00057 0.00041 -0.00014 -0.00030 0.00008 -0.00024 -0.00014 -0.00013 -0.00044 -0.00035 0.00019 0.00053 0.00059 0.00008 0.00042 0.00048 -0.00045 -0.00083 -0.00052 -0.00089 0.00024 0.00004 0.00034 0.00014 0.00008 0.00024 -0.00004 0.00050 0.00066 0.00037 -0.00034 -0.00042 -0.00035 -0.00043 -0.00008 -0.00016 0.00039 0.00012 0.00007 -0.00016 -0.00043 -0.00048 2.67082 2.65405 2.65967 2.80972 1.97693 1.94860 2.77879 2.87491 1.82395 1.86817 3.31365 1.85502 1.85148 3.43210 1.86670 1.85721 3.30460 3.44929 3.41744 1.85838 3.35252 1.82438 1.83426 1.84680 3.53723 1.82473 1.83412 1.83335 1.82416 1.91839 1.90031 1.93550 1.92863 1.89437 1.88656 1.99050 2.01947 1.89207 1.81476 1.78969 1.82177 1.85321 1.78684 1.85491 1.92123 1.83438 1.85963 1.60642 1.89612 1.85415 1.90296 2.09144 2.04953 1.73877 1.77667 1.79756 1.93982 1.66687 1.83109 1.50279 1.73955 2.24535 1.79071 2.23750 1.85711 3.14449 3.13688 2.94258 2.89654 3.10720 2.86177 2.90547 3.08133 2.86766 3.16891 3.15677 3.08114 3.06725 3.04761 3.23445 3.20965 3.08432 3.07344 -0.97534 1.23720 -3.08436 -0.87181 1.10652 -2.96413 -1.54891 0.34668 0.71288 2.60848 1.46274 -0.47498 -0.81194 -2.74965 1.34025 -0.55935 -3.05822 -0.47673 -2.37634 1.40798 -1.43650 0.34460 2.42906 0.39530 2.17641 -2.02233 -1.65809 0.31778 0.23768 2.21354 -1.92410 -0.06672 2.46430 -1.96151 0.55987 2.27738 -1.56303 -1.47058 0.24693 2.68970 -1.33576 0.48700 0.55910 2.38186 2.84236 -1.61807 -0.32679 -2.05062 2.09342 1.42425 -0.29957 -2.43873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000017 0.001583 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.650993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.4135 1.4044 1.4074 1.4868 1.0461 1.0312 1.4706 1.5213 0.9652 0.9886 1.7532 0.9816 0.9798 1.8163 0.9878 0.9828 1.7492 1.8254 1.8085 0.9834 1.7742 0.9654 0.9706 0.9773 1.8717 0.9656 0.9706 0.9702 0.9653 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 24 14 14 14 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 24 25 25 22 27 28 27 28 28 109.9125 108.8781 110.8933 110.51 108.5411 108.0903 114.0281 115.7008 108.3935 103.9825 102.5297 104.3828 106.189 102.3819 106.2677 110.1028 105.1043 106.5641 92.0441 108.6227 106.2454 109.0329 119.8431 117.4187 99.6545 101.7846 102.9938 111.1677 95.5034 104.9191 86.0686 99.6544 128.6643 102.5808 128.2319 106.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 6 7 9 11 13 14 15 17 22 6 7 9 11 13 14 15 17 12 10 20 18 16 26 23 18 26 12 10 20 18 16 26 23 18 9 8 1 2 1 1 1 1 1 9 8 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7487 168.5885 165.9625 178.0303 163.9931 166.4727 176.5082 164.3034 181.5741 180.8851 176.5325 175.7141 174.6126 185.3029 183.8654 176.7291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 22 27 28 22 27 28 8 17 8 17 24 25 24 25 9 11 19 9 11 19 21 22 21 22 21 22 14 27 28 14 27 -55.8594 70.8655 -176.6928 -49.9679 63.4177 -169.8574 -88.7339 19.8798 40.8223 149.4359 83.7757 -27.2376 -46.513 -157.5263 76.7864 -32.035 -175.2147 -27.3074 -136.1289 80.6914 -82.316 19.7138 139.1407 22.645 124.6747 -115.8983 -94.9754 18.2548 13.6476 126.8778 -110.2565 -3.8251 141.1746 -112.3941 32.0734 130.4703 -89.5528 -84.2866 14.1103 154.0872 -76.514 27.9272 32.054 136.4952 162.8596 -92.6992 -18.7459 -117.4986 119.9399 81.6128 -17.1398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294077941 PCM SMD-Coulomb. 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5.976124 1.825421 6.450774 6.163351 5.389943 4.135900 4.630625 2.823531 3.040778 1.871719 7.187867 7.919812 6.514606 0.000000 3.017719 3.339805 1.981877 4.226164 3.437819 4.379072 3.020817 6.467311 3.997161 3.029058 3.525030 5.761593 5.835563 2.206216 6.074332 6.255101 5.591440 4.591798 5.223450 3.119395 3.040605 2.288148 6.630535 7.319685 5.880211 0.970170 0.000000 4.525442 4.698935 3.523362 5.770863 4.742261 5.635140 4.095841 7.340278 4.344222 3.520652 3.926942 6.965619 6.929918 2.542777 7.391920 7.090525 6.287592 4.926721 5.308914 3.558599 3.879292 2.582901 8.091617 8.803926 7.382660 0.965303 1.549899 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5368,-1.4724,-.0559;.3372,-.7203,-1.2359;-.4683,-2.4457,.0667;1.8058,-2.0784,-.1114;.4956,-.5964,1.1447;1.1772,.1968,1.1169;-.432,-.2197,1.3919;1.0199,3.2334,-1.2596;-2.0211,1.8143,-.7322;-1.7898,.3516,1.7715;-1.8448,1.1899,1.2636;2.1513,1.2961,1.0449;1.7182,2.0142,.523;-2.4103,-.2521,1.3126;2.8514,.9197,.4669;.8196,3.2586,-.3157;-.13,3.0123,-.2486;-1.8043,2.4697,-.0245;-2.4973,3.1411,-.0567;-2.2225,.4208,-1.777;-1.3156,.075,-1.7637;-2.7025,-.1987,-1.1931;3.8906,-.138,-.5686;4.7025,-.3866,-.1088;3.3188,-.9198,-.5064;-3.1431,-1.4403,.1365;-2.4161,-2.08,.0774;-3.9538,-1.9563,.2269; 0.6281026 0.4907044 0.3472897 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -2.39053349e+00 9.05407151e-02 -6.93388545e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000311798 0.003022226 0.007245107 -0.003517855 0.005789793 -0.006856131 -0.008568543 -0.005756138 0.001397064 0.009499729 -0.001185858 -0.001563472 -0.000040668 0.000734895 0.000973659 -0.002444981 -0.003610174 -0.000685115 0.003244221 -0.001634568 -0.001614822 0.000613189 -0.001501962 -0.003455941 -0.000100813 0.000255954 0.000039772 -0.001680953 0.000507779 0.002084555 0.000204467 0.001626201 -0.000708574 0.002119342 0.003122179 0.000742152 0.000616595 -0.000183262 0.000866275 -0.001263270 -0.000913020 -0.000569383 0.000390828 0.000274716 0.000248531 0.001499643 0.002881257 0.000781342 -0.002464894 -0.000292041 0.000799798 0.001067417 -0.000471730 0.000900148 -0.001426127 0.002262496 0.000564768 -0.002091793 0.001556114 -0.000900533 0.003663274 -0.001544014 -0.002244910 -0.000911819 -0.002288003 0.002443754 0.000334127 0.002886772 -0.001030632 0.003302273 -0.000507273 0.002424712 -0.003852021 -0.004010126 -0.001448618 0.000291019 0.002641795 -0.000162833 0.003989101 -0.003060424 -0.000980352 -0.002783285 -0.000603583 0.000709681 0.009499729 0.002690097 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558960587400 -936.559014888291 -0.000054300891 -936.559014924223 -0.000000035932 -936.559015511633 -0.000000587409 -936.559015522045 -0.000000010413 -936.559015522416 -0.000000000370 -936.559015522627 -0.000000000211 -936.559015523 7 9.335125775973e+02 -4.108694051939e+03 1.294382893171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27400.800S Fri May 5 10:48:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.948808 -0.399715 -0.422796 -0.443600 -0.959813 0.590804 0.583920 0.290769 0.429266 -0.765023 0.393469 -0.879419 0.454400 0.381325 0.435554 -0.665397 0.397392 -0.776827 0.344725 -0.644365 0.299032 0.376618 -0.628480 0.315328 0.328384 -0.667153 0.318860 0.363933 -0.00000 -24.65680 -24.65599 -24.65446 -19.16159 -19.14204 -19.13386 -19.13247 -19.12883 -19.12613 -19.12498 -19.12410 -6.87450 -1.21292 -1.17016 -1.16716 -1.06228 -1.03393 -1.02633 -1.02475 -1.01680 -1.01309 -1.00509 -1.00220 -0.59740 -0.57911 -0.55616 -0.54620 -0.54366 -0.54253 -0.53617 -0.53201 -0.53062 -0.52387 -0.51145 -0.50511 -0.44155 -0.43840 -0.43293 -0.43132 -0.42050 -0.41455 -0.40756 -0.40445 -0.40202 -0.39880 -0.38650 -0.38266 -0.37832 -0.37137 -0.33845 -0.33536 -0.33132 -0.33027 -0.32767 -0.32327 -0.32279 -0.00423 0.01570 0.02354 0.03633 0.05817 0.06457 0.07858 0.08869 0.09657 0.10333 0.11418 0.12078 0.12857 0.13890 0.14464 0.14642 0.15011 0.15724 0.16290 0.16789 0.16950 0.17996 0.18611 0.18815 0.19050 0.20220 0.20399 0.20968 0.21443 0.22039 0.22948 0.23276 0.23719 0.24203 0.25042 0.25083 0.25187 0.26450 0.26745 0.27353 0.27520 0.28126 0.28527 0.28767 0.29136 0.29427 0.29763 0.31057 0.31394 0.32460 0.33568 0.33859 0.34696 0.35912 0.36323 0.37605 0.38586 0.39345 0.42079 0.43532 0.43906 0.45409 0.46226 0.48651 0.48856 0.49746 0.50041 0.51602 0.52340 0.53410 0.53809 0.54102 0.55916 0.57040 0.57356 0.58372 0.59001 0.59120 0.61517 0.62768 0.63690 0.64922 0.66184 0.67277 0.68779 0.69572 0.71720 0.78069 0.93086 0.95128 0.96006 0.96351 0.97028 0.97726 0.98610 0.99442 1.01430 1.01920 1.02688 1.02926 1.03411 1.04581 1.05890 1.06483 1.06947 1.08014 1.08410 1.08660 1.10690 1.12198 1.12426 1.13161 1.15231 1.16891 1.23155 1.24841 1.25637 1.26842 1.27798 1.29073 1.29946 1.30338 1.30969 1.31800 1.32949 1.33339 1.34412 1.35867 1.36507 1.37333 1.38018 1.38536 1.39333 1.41009 1.41255 1.42122 1.43273 1.43978 1.46096 1.47285 1.48329 1.49530 1.51280 1.54948 1.55625 1.57524 1.57660 1.58111 1.58745 1.59678 1.61859 1.63616 1.64453 1.66072 1.69876 1.70112 1.71147 1.72608 1.73992 1.74952 1.78314 1.80536 1.83273 1.85096 1.87573 1.98111 1.99288 2.02708 2.02993 2.03288 2.04408 2.11347 2.11741 2.16597 2.18930 2.20753 2.21432 2.26733 2.27578 2.30116 2.30960 2.35248 2.36301 2.38123 2.39899 2.41459 2.43581 2.47518 2.52907 2.56874 2.58906 2.62005 2.67756 2.68619 2.70688 2.71309 2.71637 2.75517 2.78178 2.79960 2.82454 2.86419 2.90800 2.94522 3.07756 3.08275 3.08902 3.09347 3.10856 3.11627 3.12621 3.13292 3.14806 3.15229 3.16188 3.17474 3.18091 3.19378 3.23333 3.26998 3.30381 3.30675 3.31494 3.32572 3.33171 3.34365 3.37215 3.46359 3.59812 3.67127 3.69067 3.69966 3.70478 3.70871 3.74041 3.77525 3.79289 3.80564 3.81669 3.82083 3.83182 3.83991 3.87896 3.88978 3.90567 3.91332 3.91944 3.93009 3.93382 3.93726 3.94094 3.95530 3.97066 4.08247 4.23517 4.24813 4.38476 4.64542 4.65840 4.99137 4.99242 5.00201 5.01386 5.02524 5.04597 5.07473 5.10644 5.35384 5.39114 5.40347 5.40595 5.43677 5.44184 5.48161 5.56216 5.62301 5.62943 5.65518 5.66708 5.67409 5.71049 5.71661 5.79550 6.30854 6.32515 6.37275 6.40576 6.43390 6.45120 6.49549 6.63032 6.66749 14.54819 49.87242 49.88554 49.89847 49.90575 49.92120 49.93523 49.95551 49.97929 66.82343 66.84319 66.85317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.945451 -0.411246 -0.411026 -0.407517 -0.919434 0.586458 0.588182 0.308250 0.411385 -0.758858 0.388462 -0.852335 0.459232 0.377345 0.415885 -0.719821 0.412282 -0.760995 0.345384 -0.650681 0.297304 0.359226 -0.664743 0.324230 0.331722 -0.697964 0.325322 0.378502 -0.00000 -1.99852874e+00 3.76143586e-01 -2.58681871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0798 0.9561 -0.6575 5.2106 -47.9204 -75.9346 -89.7496 -0.6552 -1.7645 -7.7129 23.2811 -4.7330 -18.5481 -0.6552 -1.7645 -7.7129 -17.1755 1.2970 -11.0729 -67.2696 -42.5899 23.2558 12.5953 -0.8416 -21.5615 -8.2850 -1189.8950 -1431.1586 -567.8380 8.0685 31.7251 -67.1746 -62.8179 -21.5104 -19.8414 -381.7411 -508.1276 -286.7066 -26.5714 -34.1546 11.7024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5590155 4.406E-9 2.994E-5 17.1625886,-3.9694709,-13.1931176,-0.3755663,-2.4961077,-6.112165 C01 [X(B1F3H16O8)] -2.0153807 0.3263172 -0.1851358 -0.000035852 0.000069268 -0.000029500 0.000001093 -0.000014996 0.000047589 -0.000040670 -0.000029864 -0.000000080 0.000004665 -0.000052573 -0.000016465 0.000021040 0.000063764 -0.000060171 -0.000008725 -0.000062010 0.000007446 -0.000035451 -0.000006409 0.000037376 0.000024718 -0.000017715 -0.000008171 0.000007787 0.000028615 0.000030438 0.000043991 -0.000030278 0.000003341 -0.000000543 0.000012797 -0.000014170 0.000009892 -0.000032325 -0.000006034 -0.000027537 0.000055262 -0.000030979 -0.000037366 0.000001120 0.000013572 0.000025844 -0.000033284 0.000004795 0.000061311 -0.000009705 0.000054536 0.000003047 -0.000011321 0.000012224 0.000039006 0.000040715 -0.000014952 0.000007960 0.000000738 0.000016725 -0.000037464 -0.000016098 0.000000398 0.000018180 0.000028387 0.000008463 -0.000023144 0.000012822 -0.000045852 -0.000010579 -0.000019965 -0.000018229 -0.000011441 -0.000034214 0.000000737 0.000002764 -0.000024393 -0.000010626 0.000047575 0.000052576 0.000052854 -0.000021436 -0.000001089 -0.000011808 -0.000028665 0.000030174 -0.000023456 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5501,-1.4757,.0272;.2842,-.7718,-1.1694;-.4276,-2.4637,.2283;1.8284,-2.0579,-.0614;.5413,-.5569,1.1961;1.2038,.2482,1.1101;-.3828,-.19,1.4695;.8799,3.1911,-1.3652;-2.1045,1.732,-.6556;-1.7352,.3678,1.8868;-1.8299,1.1854,1.3519;2.1501,1.3633,.9563;1.6797,2.0528,.4282;-2.3615,-.2648,1.4774;2.8329,.9799,.3625;.7196,3.2472,-.4151;-.2208,2.9846,-.298;-1.8719,2.4173,.0179;-2.5799,3.073,-.0083;-2.3202,.2971,-1.6397;-1.4063,-.0298,-1.6534;-2.7613,-.3099,-1.0136;3.8495,-.0944,-.6783;4.6855,-.3096,-.2455;3.2979,-.8846,-.5632;-3.118,-1.51,.3777;-2.3806,-2.1369,.3103;-3.9129,-2.0384,.5218; Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 8h2O-BF3/ CONF1 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5501,-1.4757,.0272;.2842,-.7718,-1.1694;-.4276,-2.4637,.2283;1.8284,-2.0579,-.0614;.5413,-.5569,1.1961;1.2038,.2482,1.1101;-.3828,-.19,1.4695;.8799,3.1911,-1.3652;-2.1045,1.732,-.6556;-1.7352,.3678,1.8868;-1.8299,1.1854,1.3519;2.1501,1.3633,.9563;1.6797,2.0528,.4282;-2.3615,-.2648,1.4774;2.8329,.9799,.3625;.7196,3.2472,-.4151;-.2208,2.9846,-.298;-1.8719,2.4173,.0179;-2.5799,3.073,-.0083;-2.3202,.2971,-1.6397;-1.4063,-.0298,-1.6534;-2.7613,-.3099,-1.0136;3.8495,-.0944,-.6783;4.6855,-.3096,-.2455;3.2979,-.8846,-.5632;-3.118,-1.51,.3777;-2.3806,-2.1369,.3103;-3.9129,-2.0384,.5218; Optimization 8h2O-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.4135 1.4044 1.4074 1.4868 1.0461 1.0312 1.4706 1.5213 0.9652 0.9886 1.7532 0.9816 0.9798 1.8163 0.9878 0.9828 1.7492 1.8254 1.8085 0.9834 1.7742 0.9654 0.9706 0.9773 1.8717 0.9656 0.9706 0.9702 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 24 14 14 14 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 24 25 25 22 27 28 27 28 28 109.9125 108.8781 110.8933 110.51 108.5411 108.0903 114.0281 115.7008 108.3935 103.9825 102.5297 104.3828 106.189 102.3819 106.2677 110.1028 105.1043 106.5641 92.0441 108.6227 106.2454 109.0329 119.8431 117.4187 99.6545 101.7846 102.9938 111.1677 95.5034 104.9191 86.0686 99.6544 128.6643 102.5808 128.2319 106.4102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 20 6 7 9 11 13 14 15 17 22 6 7 9 11 13 14 15 17 22 12 10 20 18 16 26 23 18 26 12 10 20 18 16 26 23 18 26 9 8 1 2 1 1 1 1 1 9 8 1 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7487 168.5885 165.9625 178.0303 163.9931 166.4727 176.5082 164.3034 181.5741 180.8851 176.5325 175.7141 174.6126 185.3029 183.8654 176.7291 176.133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 22 27 28 22 27 28 8 17 8 17 24 25 24 25 9 11 19 9 11 19 21 22 21 22 21 22 14 27 28 14 27 28 -55.8594 70.8655 -176.6928 -49.9679 63.4177 -169.8574 -88.7339 19.8798 40.8223 149.4359 83.7757 -27.2376 -46.513 -157.5263 76.7864 -32.035 -175.2147 -27.3074 -136.1289 80.6914 -82.316 19.7138 139.1407 22.645 124.6747 -115.8983 -94.9754 18.2548 13.6476 126.8778 -110.2565 -3.8251 141.1746 -112.3941 32.0734 130.4703 -89.5528 -84.2866 14.1103 154.0872 -76.514 27.9272 32.054 136.4952 162.8596 -92.6992 -18.7459 -117.4986 119.9399 81.6128 -17.1398 -139.7014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00108 0.00135 0.00160 0.00181 0.00201 0.00294 0.00341 0.00374 0.00450 0.00538 0.00588 0.00666 0.00716 0.00787 0.00842 0.00872 0.00927 0.00974 0.01020 0.01056 0.01128 0.01226 0.01288 0.01309 0.01392 0.01430 0.01549 0.01612 0.01674 0.01869 0.01959 0.02055 0.02123 0.02242 0.02446 0.02596 0.03007 0.03144 0.03258 0.03545 0.04303 0.04981 0.05315 0.05680 0.05884 0.06045 0.06691 0.06818 0.07098 0.08164 0.09449 0.10091 0.14528 0.18250 0.19668 0.24029 0.26516 0.28142 0.29805 0.33693 0.38499 0.41476 0.42321 0.43026 0.44373 0.45587 0.45906 0.47398 0.47625 0.49892 0.49919 0.50186 0.52595 0.52676 0.52678 0.52721 0.60582 Angle between quadratic step and forces= 65.02 degrees. 1 2 3 0.00211564 0.00000697 0.00000000 0.00000705 0.00000358 0.00000358 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.67111 2.65397 2.65958 2.80973 1.97693 1.94868 2.77898 2.87476 1.82394 1.86819 3.31311 1.85500 1.85147 3.43227 1.86659 1.85718 3.30543 3.44955 3.41761 1.85834 3.35272 1.82438 1.83426 1.84680 3.53704 1.82473 1.83412 1.83335 1.82416 1.91834 1.90028 1.93545 1.92876 1.89440 1.88653 1.99017 2.01936 1.89182 1.81484 1.78948 1.82182 1.85335 1.78690 1.85472 1.92166 1.83442 1.85990 1.60647 1.89582 1.85433 1.90298 2.09166 2.04934 1.73930 1.77648 1.79758 1.94024 1.66685 1.83118 1.50218 1.73930 2.24562 1.79037 2.23807 1.85721 3.14437 3.13721 2.94243 2.89659 3.10721 2.86222 2.90550 3.08065 2.86763 3.16907 3.15704 3.08107 3.06679 3.04756 3.23415 3.20906 3.08451 3.07410 -0.97493 1.23684 -3.08387 -0.87210 1.10685 -2.96457 -1.54870 0.34697 0.71248 2.60815 1.46216 -0.47539 -0.81181 -2.74935 1.34018 -0.55912 -3.05807 -0.47660 -2.37590 1.40833 -1.43669 0.34407 2.42846 0.39523 2.17598 -2.02281 -1.65763 0.31861 0.23820 2.21444 -1.92434 -0.06676 2.46396 -1.96165 0.55979 2.27714 -1.56299 -1.47108 0.24627 2.68933 -1.33542 0.48742 0.55945 2.38229 2.84244 -1.61791 -0.32718 -2.05074 2.09335 1.42441 -0.29915 -2.43825 -0.00005 0.00004 0.00004 -0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00004 0.00003 -0.00004 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00020 0.00024 -0.00021 -0.00037 0.00046 0.00069 -0.00185 0.00005 -0.00014 0.00234 0.00013 0.00006 -0.00015 0.00029 -0.00004 -0.00300 -0.00168 0.00082 0.00002 0.00014 0.00001 -0.00000 0.00009 -0.00087 0.00001 0.00001 0.00000 0.00002 0.00013 0.00000 -0.00004 -0.00032 0.00002 0.00021 0.00034 0.00011 0.00044 -0.00084 0.00090 -0.00017 0.00028 -0.00013 0.00039 -0.00195 -0.00007 0.00008 0.00071 0.00321 -0.00025 -0.00082 -0.00405 0.00192 -0.00265 -0.00033 0.00002 -0.00249 -0.00013 -0.00020 0.00404 0.00215 0.00398 -0.00080 -0.00816 0.00002 -0.00012 -0.00103 0.00060 0.00080 -0.00032 -0.00148 -0.00020 0.00043 0.00021 -0.00014 -0.00044 0.00048 0.00036 -0.00013 0.00211 0.00084 -0.00032 -0.00223 -0.00007 0.00099 -0.00021 0.00085 0.00004 0.00110 0.00175 0.00146 0.00223 0.00194 0.00036 -0.00014 -0.00044 -0.00094 0.00084 -0.00285 0.00052 -0.00004 -0.00373 -0.00036 0.00039 -0.00042 0.00532 -0.00061 -0.00142 0.00432 -0.00174 -0.00269 -0.00167 -0.00263 0.00186 0.00115 0.00152 0.00081 -0.00072 0.00100 -0.00454 0.00132 0.00304 -0.00250 -0.00089 -0.00141 -0.00134 -0.00186 0.00316 0.00264 0.00130 -0.00134 0.00503 -0.00151 -0.00415 0.00222 -0.00027 0.00020 0.00024 -0.00021 -0.00038 0.00046 0.00069 -0.00185 0.00005 -0.00014 0.00234 0.00013 0.00006 -0.00015 0.00029 -0.00004 -0.00300 -0.00168 0.00082 0.00002 0.00014 0.00001 -0.00000 0.00009 -0.00087 0.00001 0.00001 0.00000 0.00002 0.00013 0.00000 -0.00004 -0.00032 0.00002 0.00021 0.00034 0.00011 0.00044 -0.00084 0.00090 -0.00018 0.00028 -0.00013 0.00039 -0.00195 -0.00007 0.00008 0.00071 0.00321 -0.00025 -0.00083 -0.00405 0.00191 -0.00265 -0.00033 0.00001 -0.00249 -0.00013 -0.00020 0.00405 0.00214 0.00399 -0.00081 -0.00817 -0.00001 -0.00012 -0.00103 0.00060 0.00080 -0.00033 -0.00149 -0.00020 0.00043 0.00021 -0.00014 -0.00044 0.00048 0.00037 -0.00013 0.00211 0.00084 -0.00032 -0.00223 -0.00007 0.00099 -0.00021 0.00085 0.00004 0.00110 0.00176 0.00146 0.00223 0.00194 0.00036 -0.00014 -0.00044 -0.00094 0.00084 -0.00284 0.00052 -0.00004 -0.00372 -0.00036 0.00039 -0.00042 0.00532 -0.00061 -0.00142 0.00433 -0.00174 -0.00269 -0.00167 -0.00263 0.00186 0.00115 0.00152 0.00081 -0.00072 0.00100 -0.00455 0.00132 0.00305 -0.00251 -0.00089 -0.00141 -0.00134 -0.00186 0.00316 0.00263 0.00130 -0.00133 0.00502 -0.00151 -0.00414 0.00221 2.67084 2.65418 2.65982 2.80952 1.97656 1.94914 2.77967 2.87291 1.82399 1.86805 3.31545 1.85513 1.85153 3.43212 1.86687 1.85714 3.30243 3.44786 3.41844 1.85836 3.35287 1.82439 1.83425 1.84689 3.53616 1.82474 1.83413 1.83335 1.82418 1.91846 1.90029 1.93541 1.92844 1.89442 1.88674 1.99051 2.01947 1.89227 1.81399 1.79039 1.82165 1.85363 1.78677 1.85512 1.91970 1.83435 1.85997 1.60718 1.89903 1.85408 1.90216 2.08761 2.05125 1.73665 1.77614 1.79759 1.93776 1.66671 1.83098 1.50623 1.74144 2.24960 1.78956 2.22990 1.85720 3.14425 3.13618 2.94302 2.89739 3.10689 2.86073 2.90529 3.08108 2.86784 3.16893 3.15660 3.08155 3.06715 3.04743 3.23626 3.20990 3.08419 3.07187 -0.97500 1.23782 -3.08408 -0.87126 1.10689 -2.96347 -1.54694 0.34843 0.71472 2.61009 1.46252 -0.47552 -0.81225 -2.75029 1.34102 -0.56196 -3.05756 -0.47664 -2.37962 1.40797 -1.43630 0.34365 2.43379 0.39462 2.17456 -2.01848 -1.65937 0.31592 0.23652 2.21181 -1.92248 -0.06561 2.46548 -1.96084 0.55907 2.27814 -1.56754 -1.46975 0.24932 2.68682 -1.33631 0.48601 0.55811 2.38043 2.84560 -1.61527 -0.32588 -2.05207 2.09837 1.42290 -0.30329 -2.43604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000017 0.006759 0.002116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.514787e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.2580202138 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299045735 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413488 0.000000 1.404423 2.307068 0.000000 1.407387 2.294777 2.310455 0.000000 1.486843 2.389070 2.347575 2.343285 0.000000 2.138187 2.661198 3.285272 2.660907 1.046147 0.000000 2.145672 2.783400 2.590777 3.274502 1.031198 1.684814 0.000000 4.881292 4.012238 6.018756 5.491023 4.552180 3.859137 4.589368 0.000000 4.219337 3.498450 4.603996 5.493997 3.958257 4.032896 3.342800 3.396993 0.000000 3.475580 3.836306 3.532350 4.730639 2.552377 3.042291 1.521257 5.038469 2.908828 0.000000 3.808014 3.828458 4.067486 5.089140 2.946550 3.184336 1.999860 4.329992 2.098643 0.981621 0.000000 3.388683 3.543822 4.671181 3.583782 2.516498 1.470574 3.015265 3.216185 4.564641 4.117372 4.003539 0.000000 3.726588 3.532447 4.987911 4.142417 2.948926 1.987013 3.220045 2.269730 3.949408 4.077846 3.731329 0.987756 0.000000 3.470930 3.776580 3.183628 4.810283 2.930999 3.620704 1.980112 5.525437 2.933020 0.979755 1.549611 4.824595 4.775294 0.000000 3.369471 3.451167 4.744109 3.227455 2.882344 1.936036 3.596528 3.418844 5.097056 4.854486 4.771008 0.982776 1.576506 5.456551 0.000000 4.746656 4.112331 5.860402 5.431268 4.135085 3.399265 4.072070 0.965185 3.213944 4.429041 3.724698 2.734303 1.749159 5.040719 3.195544 0.000000 4.538110 3.889080 5.477501 5.448074 3.918524 3.391165 3.637064 1.547026 2.290257 3.730220 2.923754 3.134168 2.237717 4.277000 3.712139 0.983389 0.000000 4.584952 4.028506 5.094481 5.807363 4.007122 3.918888 3.335014 3.175600 0.988605 2.777039 1.816280 4.262385 3.593739 3.092416 4.931502 2.755388 1.774185 0.000000 5.521762 4.932991 5.945039 6.764800 4.936477 4.852555 4.202220 3.718306 1.563130 3.409332 2.444597 5.121234 4.401804 3.660030 5.815271 3.329076 2.378498 0.965420 0.000000 3.763006 2.854256 3.833190 5.024719 4.118121 4.470137 3.695660 4.323315 1.753224 3.575405 3.159000 5.278190 4.832970 3.167616 5.570340 4.409410 3.664690 2.728306 3.230246 0.000000 2.956828 1.908634 3.228402 4.136558 3.491470 3.811384 3.290239 3.960288 2.141668 3.577585 3.269213 4.625913 4.265384 3.281667 4.801425 4.097731 3.511226 2.999641 3.702806 0.970647 0.000000 3.661730 3.084333 3.409911 5.002793 3.981328 4.532520 3.440574 5.063525 2.174570 3.150318 2.949436 5.549969 5.232959 2.523289 5.903572 5.012788 4.221353 3.048351 3.533768 0.977287 1.524409 0.000000 3.645802 3.662155 4.972853 2.884577 3.830366 3.211790 4.747128 4.481591 6.227892 6.163036 6.165643 2.772140 3.246983 6.576715 1.808523 4.586062 5.117817 6.287100 7.198556 6.256404 5.345910 6.622856 0.000000 4.305270 4.520843 5.568495 3.354588 4.394735 3.777674 5.351957 5.290594 7.102102 6.799350 6.872872 3.266631 3.881925 7.254693 2.337593 5.329872 5.909775 7.106609 8.017741 7.168726 6.258601 7.486300 0.965607 0.000000 2.871973 3.076080 4.123015 1.946212 3.286571 2.910072 4.261742 4.806371 6.003427 5.736174 5.852075 2.946099 3.497144 6.047930 2.132946 4.872542 5.236619 6.161726 7.107724 5.841052 4.903954 6.103060 0.970577 1.535248 0.000000 3.684992 3.809665 2.858321 4.995990 3.868901 4.722853 3.227299 6.412618 3.550398 2.777646 3.142201 6.028534 5.976124 1.825421 6.450774 6.163351 5.389943 4.135900 4.630625 2.823531 3.040778 1.871719 7.187867 7.919812 6.514606 0.000000 3.017719 3.339805 1.981877 4.226164 3.437819 4.379072 3.020817 6.467311 3.997161 3.029058 3.525030 5.761593 5.835563 2.206216 6.074332 6.255101 5.591440 4.591798 5.223450 3.119395 3.040605 2.288148 6.630535 7.319685 5.880211 0.970170 0.000000 4.525442 4.698935 3.523362 5.770863 4.742261 5.635140 4.095841 7.340278 4.344222 3.520652 3.926942 6.965619 6.929918 2.542777 7.391920 7.090525 6.287592 4.926721 5.308914 3.558599 3.879292 2.582901 8.091617 8.803926 7.382660 0.965303 1.549899 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5368,-1.4724,-.0559;.3372,-.7203,-1.2359;-.4683,-2.4457,.0667;1.8058,-2.0784,-.1114;.4956,-.5964,1.1447;1.1772,.1968,1.1169;-.432,-.2197,1.3919;1.0199,3.2334,-1.2596;-2.0211,1.8143,-.7322;-1.7898,.3516,1.7715;-1.8448,1.1899,1.2636;2.1513,1.2961,1.0449;1.7182,2.0142,.523;-2.4103,-.2521,1.3126;2.8514,.9197,.4669;.8196,3.2586,-.3157;-.13,3.0123,-.2486;-1.8043,2.4697,-.0245;-2.4973,3.1411,-.0567;-2.2225,.4208,-1.777;-1.3156,.075,-1.7637;-2.7025,-.1987,-1.1931;3.8906,-.138,-.5686;4.7025,-.3866,-.1088;3.3188,-.9198,-.5064;-3.1431,-1.4403,.1365;-2.4161,-2.08,.0774;-3.9538,-1.9563,.2269; 0.6281026 0.4907044 0.3472897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559015522651 -936.559015523 1 9.335125813921e+02 -4.108694050575e+03 1.294382888012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.01D+01 9.65D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.84D+00 1.44D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.12D-02 1.39D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.34D-05 1.04D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.52D-07 2.88D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.76D-10 1.13D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.55D-13 4.27D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.66D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.266 1.136 106.069 -1.656 -0.162 97.398 104.246 0.839 99.612 -1.564 -0.750 91.271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7544.700S Fri May 5 11:04:01 2023 -24.65680 -24.65599 -24.65446 -19.16159 -19.14204 -19.13386 -19.13247 -19.12883 -19.12613 -19.12498 -19.12410 -6.87450 -1.21292 -1.17016 -1.16716 -1.06228 -1.03393 -1.02633 -1.02475 -1.01680 -1.01309 -1.00509 -1.00220 -0.59740 -0.57911 -0.55616 -0.54620 -0.54366 -0.54253 -0.53617 -0.53201 -0.53062 -0.52387 -0.51145 -0.50511 -0.44155 -0.43840 -0.43293 -0.43132 -0.42050 -0.41455 -0.40756 -0.40445 -0.40202 -0.39880 -0.38650 -0.38266 -0.37832 -0.37137 -0.33845 -0.33536 -0.33132 -0.33027 -0.32767 -0.32327 -0.32279 -0.00423 0.01570 0.02354 0.03633 0.05817 0.06457 0.07858 0.08869 0.09657 0.10333 0.11418 0.12078 0.12857 0.13890 0.14464 0.14642 0.15011 0.15724 0.16290 0.16789 0.16950 0.17996 0.18611 0.18815 0.19050 0.20220 0.20399 0.20968 0.21443 0.22039 0.22948 0.23276 0.23719 0.24203 0.25042 0.25083 0.25187 0.26450 0.26745 0.27353 0.27520 0.28126 0.28527 0.28767 0.29136 0.29427 0.29763 0.31057 0.31394 0.32460 0.33568 0.33859 0.34696 0.35912 0.36323 0.37605 0.38586 0.39345 0.42079 0.43532 0.43906 0.45409 0.46226 0.48651 0.48856 0.49746 0.50041 0.51602 0.52340 0.53410 0.53809 0.54102 0.55916 0.57040 0.57356 0.58372 0.59001 0.59120 0.61517 0.62768 0.63690 0.64922 0.66184 0.67277 0.68779 0.69572 0.71720 0.78069 0.93086 0.95128 0.96006 0.96351 0.97028 0.97726 0.98610 0.99442 1.01430 1.01920 1.02688 1.02926 1.03411 1.04581 1.05890 1.06483 1.06947 1.08014 1.08410 1.08660 1.10690 1.12198 1.12426 1.13161 1.15231 1.16891 1.23155 1.24841 1.25637 1.26842 1.27798 1.29073 1.29946 1.30338 1.30969 1.31800 1.32949 1.33339 1.34412 1.35867 1.36507 1.37333 1.38018 1.38536 1.39333 1.41009 1.41255 1.42122 1.43273 1.43978 1.46096 1.47285 1.48329 1.49530 1.51280 1.54948 1.55625 1.57524 1.57660 1.58111 1.58745 1.59678 1.61859 1.63616 1.64453 1.66072 1.69876 1.70112 1.71147 1.72608 1.73992 1.74952 1.78314 1.80536 1.83273 1.85096 1.87573 1.98111 1.99288 2.02708 2.02993 2.03288 2.04408 2.11347 2.11741 2.16597 2.18930 2.20753 2.21432 2.26733 2.27578 2.30116 2.30960 2.35248 2.36301 2.38123 2.39899 2.41459 2.43581 2.47518 2.52907 2.56874 2.58906 2.62005 2.67756 2.68619 2.70688 2.71309 2.71637 2.75517 2.78178 2.79960 2.82454 2.86419 2.90800 2.94522 3.07756 3.08275 3.08902 3.09347 3.10856 3.11627 3.12621 3.13292 3.14806 3.15229 3.16188 3.17474 3.18091 3.19378 3.23333 3.26998 3.30381 3.30675 3.31494 3.32572 3.33171 3.34365 3.37215 3.46359 3.59812 3.67127 3.69067 3.69966 3.70478 3.70871 3.74041 3.77525 3.79289 3.80564 3.81669 3.82083 3.83182 3.83991 3.87896 3.88978 3.90567 3.91332 3.91944 3.93009 3.93382 3.93726 3.94094 3.95530 3.97066 4.08247 4.23517 4.24813 4.38476 4.64543 4.65840 4.99137 4.99242 5.00201 5.01386 5.02524 5.04597 5.07472 5.10644 5.35384 5.39114 5.40347 5.40595 5.43677 5.44184 5.48161 5.56216 5.62301 5.62943 5.65518 5.66708 5.67409 5.71049 5.71661 5.79550 6.30854 6.32515 6.37275 6.40576 6.43390 6.45120 6.49549 6.63032 6.66749 14.54819 49.87242 49.88554 49.89847 49.90575 49.92120 49.93523 49.95551 49.97929 66.82343 66.84319 66.85317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.945451 -0.411246 -0.411026 -0.407517 -0.919434 0.586458 0.588182 0.308250 0.411385 -0.758858 0.388462 -0.852336 0.459232 0.377345 0.415885 -0.719821 0.412282 -0.760996 0.345384 -0.650682 0.297305 0.359227 -0.664743 0.324229 0.331722 -0.697964 0.325322 0.378502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.945451 -0.411246 -0.411026 -0.407517 0.255206 0.006950 0.022782 0.000711 -0.004227 0.005849 -0.008792 0.005860 -0.00000 -1.99852856e+00 3.76143065e-01 -2.58682004e-01 1.10265661e+02 1.13553749e+00 1.06068820e+02 -1.65616775e+00 -1.62228408e-01 9.73983490e+01 -11.5466 0.0003 0.0008 0.0011 1.6545 17.0861 24.9135 30.8713 46.3493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2857 30.2365 46.2626 53.9270 60.4770 69.4195 79.5804 99.8340 105.4325 112.9408 134.4685 140.0333 166.9275 180.2704 188.3653 200.0288 211.0928 216.6526 233.2186 243.8515 248.0841 251.2465 255.3352 277.5503 292.2534 298.0560 300.4319 358.0339 372.7888 399.8068 409.3930 437.9438 455.2539 485.8241 495.1634 506.5425 509.4412 527.3269 581.6214 634.8464 653.3642 709.9185 718.5686 739.4191 796.0708 809.2286 839.0966 882.9097 952.4656 985.9347 1009.7527 1087.1414 1186.0112 1360.1624 1575.4426 1596.4823 1597.5439 1623.7803 1645.1242 1656.6245 1664.1953 1771.2749 2231.2571 2549.8667 3305.8194 3334.2281 3429.9561 3451.7968 3482.7156 3521.1756 3569.5765 3711.3951 3718.7567 3726.9230 3828.3373 3830.1729 3834.7968 3843.9932 6.2815 5.9016 5.2029 9.3078 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.2580202138 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299045735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413488 0.000000 1.404423 2.307068 0.000000 1.407387 2.294777 2.310455 0.000000 1.486843 2.389070 2.347575 2.343285 0.000000 2.138187 2.661198 3.285272 2.660907 1.046147 0.000000 2.145672 2.783400 2.590777 3.274502 1.031198 1.684814 0.000000 4.881292 4.012238 6.018756 5.491023 4.552180 3.859137 4.589368 0.000000 4.219337 3.498450 4.603996 5.493997 3.958257 4.032896 3.342800 3.396993 0.000000 3.475580 3.836306 3.532350 4.730639 2.552377 3.042291 1.521257 5.038469 2.908828 0.000000 3.808014 3.828458 4.067486 5.089140 2.946550 3.184336 1.999860 4.329992 2.098643 0.981621 0.000000 3.388683 3.543822 4.671181 3.583782 2.516498 1.470574 3.015265 3.216185 4.564641 4.117372 4.003539 0.000000 3.726588 3.532447 4.987911 4.142417 2.948926 1.987013 3.220045 2.269730 3.949408 4.077846 3.731329 0.987756 0.000000 3.470930 3.776580 3.183628 4.810283 2.930999 3.620704 1.980112 5.525437 2.933020 0.979755 1.549611 4.824595 4.775294 0.000000 3.369471 3.451167 4.744109 3.227455 2.882344 1.936036 3.596528 3.418844 5.097056 4.854486 4.771008 0.982776 1.576506 5.456551 0.000000 4.746656 4.112331 5.860402 5.431268 4.135085 3.399265 4.072070 0.965185 3.213944 4.429041 3.724698 2.734303 1.749159 5.040719 3.195544 0.000000 4.538110 3.889080 5.477501 5.448074 3.918524 3.391165 3.637064 1.547026 2.290257 3.730220 2.923754 3.134168 2.237717 4.277000 3.712139 0.983389 0.000000 4.584952 4.028506 5.094481 5.807363 4.007122 3.918888 3.335014 3.175600 0.988605 2.777039 1.816280 4.262385 3.593739 3.092416 4.931502 2.755388 1.774185 0.000000 5.521762 4.932991 5.945039 6.764800 4.936477 4.852555 4.202220 3.718306 1.563130 3.409332 2.444597 5.121234 4.401804 3.660030 5.815271 3.329076 2.378498 0.965420 0.000000 3.763006 2.854256 3.833190 5.024719 4.118121 4.470137 3.695660 4.323315 1.753224 3.575405 3.159000 5.278190 4.832970 3.167616 5.570340 4.409410 3.664690 2.728306 3.230246 0.000000 2.956828 1.908634 3.228402 4.136558 3.491470 3.811384 3.290239 3.960288 2.141668 3.577585 3.269213 4.625913 4.265384 3.281667 4.801425 4.097731 3.511226 2.999641 3.702806 0.970647 0.000000 3.661730 3.084333 3.409911 5.002793 3.981328 4.532520 3.440574 5.063525 2.174570 3.150318 2.949436 5.549969 5.232959 2.523289 5.903572 5.012788 4.221353 3.048351 3.533768 0.977287 1.524409 0.000000 3.645802 3.662155 4.972853 2.884577 3.830366 3.211790 4.747128 4.481591 6.227892 6.163036 6.165643 2.772140 3.246983 6.576715 1.808523 4.586062 5.117817 6.287100 7.198556 6.256404 5.345910 6.622856 0.000000 4.305270 4.520843 5.568495 3.354588 4.394735 3.777674 5.351957 5.290594 7.102102 6.799350 6.872872 3.266631 3.881925 7.254693 2.337593 5.329872 5.909775 7.106609 8.017741 7.168726 6.258601 7.486300 0.965607 0.000000 2.871973 3.076080 4.123015 1.946212 3.286571 2.910072 4.261742 4.806371 6.003427 5.736174 5.852075 2.946099 3.497144 6.047930 2.132946 4.872542 5.236619 6.161726 7.107724 5.841052 4.903954 6.103060 0.970577 1.535248 0.000000 3.684992 3.809665 2.858321 4.995990 3.868901 4.722853 3.227299 6.412618 3.550398 2.777646 3.142201 6.028534 5.976124 1.825421 6.450774 6.163351 5.389943 4.135900 4.630625 2.823531 3.040778 1.871719 7.187867 7.919812 6.514606 0.000000 3.017719 3.339805 1.981877 4.226164 3.437819 4.379072 3.020817 6.467311 3.997161 3.029058 3.525030 5.761593 5.835563 2.206216 6.074332 6.255101 5.591440 4.591798 5.223450 3.119395 3.040605 2.288148 6.630535 7.319685 5.880211 0.970170 0.000000 4.525442 4.698935 3.523362 5.770863 4.742261 5.635140 4.095841 7.340278 4.344222 3.520652 3.926942 6.965619 6.929918 2.542777 7.391920 7.090525 6.287592 4.926721 5.308914 3.558599 3.879292 2.582901 8.091617 8.803926 7.382660 0.965303 1.549899 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5368,-1.4724,-.0559;.3372,-.7203,-1.2359;-.4683,-2.4457,.0667;1.8058,-2.0784,-.1114;.4956,-.5964,1.1447;1.1772,.1968,1.1169;-.432,-.2197,1.3919;1.0199,3.2334,-1.2596;-2.0211,1.8143,-.7322;-1.7898,.3516,1.7715;-1.8448,1.1899,1.2636;2.1513,1.2961,1.0449;1.7182,2.0142,.523;-2.4103,-.2521,1.3126;2.8514,.9197,.4669;.8196,3.2586,-.3157;-.13,3.0123,-.2486;-1.8043,2.4697,-.0245;-2.4973,3.1411,-.0567;-2.2225,.4208,-1.777;-1.3156,.075,-1.7637;-2.7025,-.1987,-1.1931;3.8906,-.138,-.5686;4.7025,-.3866,-.1088;3.3188,-.9198,-.5064;-3.1431,-1.4403,.1365;-2.4161,-2.08,.0774;-3.9538,-1.9563,.2269; 0.6281026 0.4907044 0.3472897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559015522622 -936.559015523 1 9.335125760856e+02 -4.108694050817e+03 1.294382893561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT106.100S Fri May 5 11:04:15 2023 -24.65680 -24.65599 -24.65446 -19.16159 -19.14204 -19.13386 -19.13247 -19.12883 -19.12613 -19.12498 -19.12410 -6.87450 -1.21292 -1.17016 -1.16716 -1.06228 -1.03393 -1.02633 -1.02475 -1.01680 -1.01309 -1.00509 -1.00220 -0.59740 -0.57911 -0.55616 -0.54620 -0.54366 -0.54253 -0.53617 -0.53201 -0.53062 -0.52387 -0.51145 -0.50511 -0.44155 -0.43840 -0.43293 -0.43132 -0.42050 -0.41455 -0.40756 -0.40445 -0.40202 -0.39880 -0.38650 -0.38266 -0.37832 -0.37137 -0.33845 -0.33536 -0.33132 -0.33027 -0.32767 -0.32327 -0.32279 -0.00423 0.01570 0.02354 0.03633 0.05817 0.06457 0.07858 0.08869 0.09657 0.10333 0.11418 0.12078 0.12857 0.13890 0.14464 0.14642 0.15011 0.15724 0.16290 0.16789 0.16950 0.17996 0.18611 0.18815 0.19050 0.20220 0.20399 0.20968 0.21443 0.22039 0.22948 0.23276 0.23719 0.24203 0.25042 0.25083 0.25187 0.26450 0.26745 0.27353 0.27520 0.28126 0.28527 0.28767 0.29136 0.29427 0.29763 0.31057 0.31394 0.32460 0.33568 0.33859 0.34696 0.35912 0.36323 0.37605 0.38586 0.39345 0.42079 0.43532 0.43906 0.45409 0.46226 0.48651 0.48856 0.49746 0.50041 0.51602 0.52340 0.53410 0.53809 0.54102 0.55916 0.57040 0.57356 0.58372 0.59001 0.59120 0.61517 0.62768 0.63690 0.64922 0.66184 0.67277 0.68779 0.69572 0.71720 0.78069 0.93086 0.95128 0.96006 0.96351 0.97028 0.97726 0.98610 0.99442 1.01430 1.01920 1.02688 1.02926 1.03411 1.04581 1.05890 1.06483 1.06947 1.08014 1.08410 1.08660 1.10690 1.12198 1.12426 1.13161 1.15231 1.16891 1.23155 1.24841 1.25637 1.26842 1.27798 1.29073 1.29946 1.30338 1.30969 1.31800 1.32949 1.33339 1.34412 1.35867 1.36507 1.37333 1.38018 1.38536 1.39333 1.41009 1.41255 1.42122 1.43273 1.43978 1.46096 1.47285 1.48329 1.49530 1.51280 1.54948 1.55625 1.57524 1.57660 1.58111 1.58745 1.59678 1.61859 1.63616 1.64453 1.66072 1.69876 1.70112 1.71147 1.72608 1.73992 1.74952 1.78314 1.80536 1.83273 1.85096 1.87573 1.98111 1.99288 2.02708 2.02993 2.03288 2.04408 2.11347 2.11741 2.16597 2.18930 2.20753 2.21432 2.26733 2.27578 2.30116 2.30960 2.35248 2.36301 2.38123 2.39899 2.41459 2.43581 2.47518 2.52907 2.56874 2.58906 2.62005 2.67756 2.68619 2.70688 2.71309 2.71637 2.75517 2.78178 2.79960 2.82454 2.86419 2.90800 2.94522 3.07756 3.08275 3.08902 3.09347 3.10857 3.11627 3.12621 3.13292 3.14806 3.15229 3.16188 3.17474 3.18091 3.19378 3.23333 3.26998 3.30381 3.30675 3.31494 3.32572 3.33171 3.34365 3.37215 3.46359 3.59812 3.67127 3.69067 3.69966 3.70478 3.70871 3.74041 3.77525 3.79289 3.80564 3.81669 3.82083 3.83182 3.83991 3.87896 3.88978 3.90567 3.91332 3.91944 3.93009 3.93382 3.93726 3.94094 3.95530 3.97066 4.08247 4.23517 4.24813 4.38476 4.64542 4.65840 4.99137 4.99242 5.00201 5.01386 5.02524 5.04597 5.07473 5.10644 5.35384 5.39114 5.40347 5.40595 5.43677 5.44184 5.48161 5.56216 5.62301 5.62943 5.65518 5.66708 5.67409 5.71049 5.71661 5.79550 6.30854 6.32515 6.37275 6.40576 6.43390 6.45120 6.49549 6.63032 6.66749 14.54819 49.87242 49.88554 49.89847 49.90575 49.92120 49.93523 49.95551 49.97929 66.82343 66.84319 66.85317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.945451 -0.411246 -0.411027 -0.407517 -0.919435 0.586458 0.588182 0.308250 0.411385 -0.758858 0.388462 -0.852335 0.459232 0.377345 0.415885 -0.719821 0.412282 -0.760995 0.345384 -0.650681 0.297304 0.359226 -0.664744 0.324230 0.331722 -0.697964 0.325322 0.378502 -0.00000 -5.0798 0.9561 -0.6575 5.2106 -47.9204 -75.9346 -89.7496 -0.6552 -1.7644 -7.7129 23.2811 -4.7330 -18.5481 -0.6552 -1.7644 -7.7129 -17.1754 1.2970 -11.0729 -67.2696 -42.5899 23.2558 12.5953 -0.8416 -21.5615 -8.2850 -1189.8950 -1431.1587 -567.8380 8.0684 31.7251 -67.1746 -62.8179 -21.5104 -19.8414 -381.7411 -508.1276 -286.7066 -26.5714 -34.1546 11.7024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-052 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5590155 RMSD=4.711e-09 Dipole=-2.0153806,0.3263174,-0.1851358 Quadrupole=17.1625903,-3.9694725,-13.1931178,-0.3755681,-2.4961034,-6.1121652 PG=C01 [X(B1F3H16O8)] 0 0.5501277065 -1.4757493097 0.0271986093 0 0.2842325225 -0.7718390884 -1.1693625383 0 -0.427603015 -2.4636712389 0.2283352782 0 1.8284108378 -2.0578855897 -0.0613911237 0 0.5412751169 -0.5568859897 1.1960931928 0 1.2037897349 0.248163843 1.1101073457 0 -0.3828454539 -0.190008794 1.4695377076 0 0.87993731 3.1910927328 -1.3652158595 0 -2.1045154869 1.7319721281 -0.655587235 0 -1.7352488008 0.3677565754 1.8868211555 0 -1.8298776246 1.185384582 1.3519282186 0 2.1500960271 1.3632623174 0.9563308327 0 1.6796990719 2.0528080272 0.4282058164 0 -2.3615303526 -0.2647523451 1.4774018654 0 2.8328760543 0.9798518488 0.3624816639 0 0.7196014846 3.2472159036 -0.4150974837 0 -0.2207962471 2.9845632493 -0.2979660906 0 -1.8718920301 2.4172602377 0.0179156053 0 -2.5799353198 3.0730199574 -0.0083296651 0 -2.3201625179 0.2971212786 -1.6397081548 0 -1.4063149779 -0.0297615667 -1.6533618886 0 -2.7613296052 -0.3098830813 -1.0136037846 0 3.8495208187 -0.0943852518 -0.6782888486 0 4.6854630057 -0.3095685 -0.2455143449 0 3.2978919911 -0.8846290996 -0.5632234284 0 -3.1179935036 -1.5100071489 0.3777360391 0 -2.3806349085 -2.136891617 0.3103042061 0 -3.9128742456 -2.0384179072 0.5218082867 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5501,-1.4757,.0272;.2842,-.7718,-1.1694;-.4276,-2.4637,.2283;1.8284,-2.0579,-.0614;.5413,-.5569,1.1961;1.2038,.2482,1.1101;-.3828,-.19,1.4695;.8799,3.1911,-1.3652;-2.1045,1.732,-.6556;-1.7352,.3678,1.8868;-1.8299,1.1854,1.3519;2.1501,1.3633,.9563;1.6797,2.0528,.4282;-2.3615,-.2648,1.4774;2.8329,.9799,.3625;.7196,3.2472,-.4151;-.2208,2.9846,-.298;-1.8719,2.4173,.0179;-2.5799,3.073,-.0083;-2.3202,.2971,-1.6397;-1.4063,-.0298,-1.6534;-2.7613,-.3099,-1.0136;3.8495,-.0944,-.6783;4.6855,-.3096,-.2455;3.2979,-.8846,-.5632;-3.118,-1.51,.3777;-2.3806,-2.1369,.3103;-3.9129,-2.0384,.5218; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.2580202138 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299045735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413488 0.000000 1.404423 2.307068 0.000000 1.407387 2.294777 2.310455 0.000000 1.486843 2.389070 2.347575 2.343285 0.000000 2.138187 2.661198 3.285272 2.660907 1.046147 0.000000 2.145672 2.783400 2.590777 3.274502 1.031198 1.684814 0.000000 4.881292 4.012238 6.018756 5.491023 4.552180 3.859137 4.589368 0.000000 4.219337 3.498450 4.603996 5.493997 3.958257 4.032896 3.342800 3.396993 0.000000 3.475580 3.836306 3.532350 4.730639 2.552377 3.042291 1.521257 5.038469 2.908828 0.000000 3.808014 3.828458 4.067486 5.089140 2.946550 3.184336 1.999860 4.329992 2.098643 0.981621 0.000000 3.388683 3.543822 4.671181 3.583782 2.516498 1.470574 3.015265 3.216185 4.564641 4.117372 4.003539 0.000000 3.726588 3.532447 4.987911 4.142417 2.948926 1.987013 3.220045 2.269730 3.949408 4.077846 3.731329 0.987756 0.000000 3.470930 3.776580 3.183628 4.810283 2.930999 3.620704 1.980112 5.525437 2.933020 0.979755 1.549611 4.824595 4.775294 0.000000 3.369471 3.451167 4.744109 3.227455 2.882344 1.936036 3.596528 3.418844 5.097056 4.854486 4.771008 0.982776 1.576506 5.456551 0.000000 4.746656 4.112331 5.860402 5.431268 4.135085 3.399265 4.072070 0.965185 3.213944 4.429041 3.724698 2.734303 1.749159 5.040719 3.195544 0.000000 4.538110 3.889080 5.477501 5.448074 3.918524 3.391165 3.637064 1.547026 2.290257 3.730220 2.923754 3.134168 2.237717 4.277000 3.712139 0.983389 0.000000 4.584952 4.028506 5.094481 5.807363 4.007122 3.918888 3.335014 3.175600 0.988605 2.777039 1.816280 4.262385 3.593739 3.092416 4.931502 2.755388 1.774185 0.000000 5.521762 4.932991 5.945039 6.764800 4.936477 4.852555 4.202220 3.718306 1.563130 3.409332 2.444597 5.121234 4.401804 3.660030 5.815271 3.329076 2.378498 0.965420 0.000000 3.763006 2.854256 3.833190 5.024719 4.118121 4.470137 3.695660 4.323315 1.753224 3.575405 3.159000 5.278190 4.832970 3.167616 5.570340 4.409410 3.664690 2.728306 3.230246 0.000000 2.956828 1.908634 3.228402 4.136558 3.491470 3.811384 3.290239 3.960288 2.141668 3.577585 3.269213 4.625913 4.265384 3.281667 4.801425 4.097731 3.511226 2.999641 3.702806 0.970647 0.000000 3.661730 3.084333 3.409911 5.002793 3.981328 4.532520 3.440574 5.063525 2.174570 3.150318 2.949436 5.549969 5.232959 2.523289 5.903572 5.012788 4.221353 3.048351 3.533768 0.977287 1.524409 0.000000 3.645802 3.662155 4.972853 2.884577 3.830366 3.211790 4.747128 4.481591 6.227892 6.163036 6.165643 2.772140 3.246983 6.576715 1.808523 4.586062 5.117817 6.287100 7.198556 6.256404 5.345910 6.622856 0.000000 4.305270 4.520843 5.568495 3.354588 4.394735 3.777674 5.351957 5.290594 7.102102 6.799350 6.872872 3.266631 3.881925 7.254693 2.337593 5.329872 5.909775 7.106609 8.017741 7.168726 6.258601 7.486300 0.965607 0.000000 2.871973 3.076080 4.123015 1.946212 3.286571 2.910072 4.261742 4.806371 6.003427 5.736174 5.852075 2.946099 3.497144 6.047930 2.132946 4.872542 5.236619 6.161726 7.107724 5.841052 4.903954 6.103060 0.970577 1.535248 0.000000 3.684992 3.809665 2.858321 4.995990 3.868901 4.722853 3.227299 6.412618 3.550398 2.777646 3.142201 6.028534 5.976124 1.825421 6.450774 6.163351 5.389943 4.135900 4.630625 2.823531 3.040778 1.871719 7.187867 7.919812 6.514606 0.000000 3.017719 3.339805 1.981877 4.226164 3.437819 4.379072 3.020817 6.467311 3.997161 3.029058 3.525030 5.761593 5.835563 2.206216 6.074332 6.255101 5.591440 4.591798 5.223450 3.119395 3.040605 2.288148 6.630535 7.319685 5.880211 0.970170 0.000000 4.525442 4.698935 3.523362 5.770863 4.742261 5.635140 4.095841 7.340278 4.344222 3.520652 3.926942 6.965619 6.929918 2.542777 7.391920 7.090525 6.287592 4.926721 5.308914 3.558599 3.879292 2.582901 8.091617 8.803926 7.382660 0.965303 1.549899 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5368,-1.4724,-.0559;.3372,-.7203,-1.2359;-.4683,-2.4457,.0667;1.8058,-2.0784,-.1114;.4956,-.5964,1.1447;1.1772,.1968,1.1169;-.432,-.2197,1.3919;1.0199,3.2334,-1.2596;-2.0211,1.8143,-.7322;-1.7898,.3516,1.7715;-1.8448,1.1899,1.2636;2.1513,1.2961,1.0449;1.7182,2.0142,.523;-2.4103,-.2521,1.3126;2.8514,.9197,.4669;.8196,3.2586,-.3157;-.13,3.0123,-.2486;-1.8043,2.4697,-.0245;-2.4973,3.1411,-.0567;-2.2225,.4208,-1.777;-1.3156,.075,-1.7637;-2.7025,-.1987,-1.1931;3.8906,-.138,-.5686;4.7025,-.3866,-.1088;3.3188,-.9198,-.5064;-3.1431,-1.4403,.1365;-2.4161,-2.08,.0774;-3.9538,-1.9563,.2269; 0.6281026 0.4907044 0.3472897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559015522623 -936.559015523 1 9.335125760856e+02 -4.108694050817e+03 1.294382893561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8339 158.27 0.0304 0.000 55 57 -0.46487 55 58 0.13311 56 57 0.48273 56 59 0.10454 -936.271124064 2 Singlet-A 7.8695 157.55 0.0498 0.000 55 57 0.47317 55 59 0.10703 56 57 0.44641 56 58 0.10077 56 59 0.16735 3 Singlet-A 7.9841 155.29 0.0370 0.000 52 58 0.13420 53 58 -0.12498 54 57 0.63917 54 58 0.10163 4 Singlet-A 8.0356 154.29 0.0350 0.000 51 58 0.12096 52 57 -0.38735 52 58 -0.15851 53 57 0.48195 54 58 -0.18337 5 Singlet-A 8.0955 153.15 0.0924 0.000 52 57 0.50776 53 57 0.44136 53 58 -0.10626 6 Singlet-A 8.1630 151.88 0.0677 0.000 50 57 0.34386 50 58 -0.21765 51 57 0.52400 52 58 -0.13514 54 57 0.10793 7 Singlet-A 8.2333 150.59 0.0796 0.000 50 57 0.52641 50 58 -0.14856 51 57 -0.37949 51 58 -0.11014 8 Singlet-A 8.6087 144.02 0.0030 0.000 55 57 0.10617 55 58 0.58978 55 59 0.10819 56 58 -0.31025 9 Singlet-A 8.6304 143.66 0.0088 0.000 54 58 -0.19526 55 58 0.28681 56 57 -0.12472 56 58 0.56412 56 59 0.11211 10 Singlet-A 8.6598 143.17 0.0126 0.000 52 57 -0.23664 52 58 0.24309 53 57 0.17110 53 58 -0.22440 54 57 -0.15215 54 58 0.45477 55 58 0.11270 11 Singlet-A 8.7179 142.22 0.0053 0.000 51 57 -0.11252 55 59 0.21453 56 57 -0.18448 56 58 -0.13426 56 59 0.58054 12 Singlet-A 8.7714 141.35 0.0066 0.000 51 57 0.18072 52 58 0.48262 54 58 -0.32941 55 59 -0.22356 56 58 -0.15441 56 59 0.12011 13 Singlet-A 8.7816 141.19 0.0225 0.000 52 58 0.18723 54 58 -0.16278 55 57 -0.12079 55 59 0.58030 56 59 -0.20073 14 Singlet-A 8.8198 140.58 0.0097 0.000 51 58 0.19161 52 58 0.23044 53 58 0.56452 54 58 0.20454 15 Singlet-A 8.8846 139.55 0.0037 0.000 50 57 0.10792 50 58 0.13746 51 58 0.38472 53 59 0.19415 54 57 -0.12918 54 59 0.43107 16 Singlet-A 8.8920 139.43 0.0174 0.000 50 57 -0.22198 50 58 -0.22905 51 58 -0.35986 53 58 0.14971 53 59 0.14785 54 59 0.40700 17 Singlet-A 8.9509 138.52 0.0110 0.000 50 57 -0.14189 50 58 -0.35235 51 58 0.18974 51 59 -0.13464 52 59 0.14645 53 59 0.40783 54 59 -0.24954 18 Singlet-A 8.9632 138.33 0.0111 0.000 50 58 0.38425 50 59 0.10205 51 58 -0.25797 52 59 0.11337 53 58 0.16118 53 59 0.40735 54 59 -0.11565 19 Singlet-A 9.0305 137.29 0.0024 0.000 49 57 0.10411 51 59 0.16494 52 59 0.63013 54 59 0.10213 20 Singlet-A 9.0932 136.35 0.0039 0.000 49 57 0.25473 50 59 -0.13373 51 59 0.55541 52 59 -0.17473 53 59 0.15507 55 60 0.10928 PT5319.600S Fri May 5 11:15:21 2023 -24.65680 -24.65599 -24.65446 -19.16159 -19.14204 -19.13386 -19.13247 -19.12883 -19.12613 -19.12498 -19.12410 -6.87450 -1.21292 -1.17016 -1.16716 -1.06228 -1.03393 -1.02633 -1.02475 -1.01680 -1.01309 -1.00509 -1.00220 -0.59740 -0.57911 -0.55616 -0.54620 -0.54366 -0.54253 -0.53617 -0.53201 -0.53062 -0.52387 -0.51145 -0.50511 -0.44155 -0.43840 -0.43293 -0.43132 -0.42050 -0.41455 -0.40756 -0.40445 -0.40202 -0.39880 -0.38650 -0.38266 -0.37832 -0.37137 -0.33845 -0.33536 -0.33132 -0.33027 -0.32767 -0.32327 -0.32279 -0.00423 0.01570 0.02354 0.03633 0.05817 0.06457 0.07858 0.08869 0.09657 0.10333 0.11418 0.12078 0.12857 0.13890 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1.47285 1.48329 1.49530 1.51280 1.54948 1.55625 1.57524 1.57660 1.58111 1.58745 1.59678 1.61859 1.63616 1.64453 1.66072 1.69876 1.70112 1.71147 1.72608 1.73992 1.74952 1.78314 1.80536 1.83273 1.85096 1.87573 1.98111 1.99288 2.02708 2.02993 2.03288 2.04408 2.11347 2.11741 2.16597 2.18930 2.20753 2.21432 2.26733 2.27578 2.30116 2.30960 2.35248 2.36301 2.38123 2.39899 2.41459 2.43581 2.47518 2.52907 2.56874 2.58906 2.62005 2.67756 2.68619 2.70688 2.71309 2.71637 2.75517 2.78178 2.79960 2.82454 2.86419 2.90800 2.94522 3.07756 3.08275 3.08902 3.09347 3.10857 3.11627 3.12621 3.13292 3.14806 3.15229 3.16188 3.17474 3.18091 3.19378 3.23333 3.26998 3.30381 3.30675 3.31494 3.32572 3.33171 3.34365 3.37215 3.46359 3.59812 3.67127 3.69067 3.69966 3.70478 3.70871 3.74041 3.77525 3.79289 3.80564 3.81669 3.82083 3.83182 3.83991 3.87896 3.88978 3.90567 3.91332 3.91944 3.93009 3.93382 3.93726 3.94094 3.95530 3.97066 4.08247 4.23517 4.24813 4.38476 4.64542 4.65840 4.99137 4.99242 5.00201 5.01386 5.02524 5.04597 5.07473 5.10644 5.35384 5.39114 5.40347 5.40595 5.43677 5.44184 5.48161 5.56216 5.62301 5.62943 5.65518 5.66708 5.67409 5.71049 5.71661 5.79550 6.30854 6.32515 6.37275 6.40576 6.43390 6.45120 6.49549 6.63032 6.66749 14.54819 49.87242 49.88554 49.89847 49.90575 49.92120 49.93523 49.95551 49.97929 66.82343 66.84319 66.85317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.945451 -0.411246 -0.411027 -0.407517 -0.919435 0.586458 0.588182 0.308250 0.411385 -0.758858 0.388462 -0.852335 0.459232 0.377345 0.415885 -0.719821 0.412282 -0.760995 0.345384 -0.650681 0.297304 0.359226 -0.664744 0.324230 0.331722 -0.697964 0.325322 0.378502 -0.00000 -5.0798 0.9561 -0.6575 5.2106 -47.9204 -75.9346 -89.7496 -0.6552 -1.7644 -7.7129 23.2811 -4.7330 -18.5481 -0.6552 -1.7644 -7.7129 -17.1754 1.2970 -11.0729 -67.2696 -42.5899 23.2558 12.5953 -0.8416 -21.5615 -8.2850 -1189.8950 -1431.1587 -567.8380 8.0684 31.7251 -67.1746 -62.8179 -21.5104 -19.8414 -381.7411 -508.1276 -286.7066 -26.5714 -34.1546 11.7024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-052 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5590155 RMSD=4.711e-09 PG=C01 [X(B1F3H16O8)] 0 0.5501277065 -1.4757493097 0.0271986093 0 0.2842325225 -0.7718390884 -1.1693625383 0 -0.427603015 -2.4636712389 0.2283352782 0 1.8284108378 -2.0578855897 -0.0613911237 0 0.5412751169 -0.5568859897 1.1960931928 0 1.2037897349 0.248163843 1.1101073457 0 -0.3828454539 -0.190008794 1.4695377076 0 0.87993731 3.1910927328 -1.3652158595 0 -2.1045154869 1.7319721281 -0.655587235 0 -1.7352488008 0.3677565754 1.8868211555 0 -1.8298776246 1.185384582 1.3519282186 0 2.1500960271 1.3632623174 0.9563308327 0 1.6796990719 2.0528080272 0.4282058164 0 -2.3615303526 -0.2647523451 1.4774018654 0 2.8328760543 0.9798518488 0.3624816639 0 0.7196014846 3.2472159036 -0.4150974837 0 -0.2207962471 2.9845632493 -0.2979660906 0 -1.8718920301 2.4172602377 0.0179156053 0 -2.5799353198 3.0730199574 -0.0083296651 0 -2.3201625179 0.2971212786 -1.6397081548 0 -1.4063149779 -0.0297615667 -1.6533618886 0 -2.7613296052 -0.3098830813 -1.0136037846 0 3.8495208187 -0.0943852518 -0.6782888486 0 4.6854630057 -0.3095685 -0.2455143449 0 3.2978919911 -0.8846290996 -0.5632234284 0 -3.1179935036 -1.5100071489 0.3777360391 0 -2.3806349085 -2.136891617 0.3103042061 0 -3.9128742456 -2.0384179072 0.5218082867 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5501,-1.4757,.0272;.2842,-.7718,-1.1694;-.4276,-2.4637,.2283;1.8284,-2.0579,-.0614;.5413,-.5569,1.1961;1.2038,.2482,1.1101;-.3828,-.19,1.4695;.8799,3.1911,-1.3652;-2.1045,1.732,-.6556;-1.7352,.3678,1.8868;-1.8299,1.1854,1.3519;2.1501,1.3633,.9563;1.6797,2.0528,.4282;-2.3615,-.2648,1.4774;2.8329,.9799,.3625;.7196,3.2472,-.4151;-.2208,2.9846,-.298;-1.8719,2.4173,.0179;-2.5799,3.073,-.0083;-2.3202,.2971,-1.6397;-1.4063,-.0298,-1.6534;-2.7613,-.3099,-1.0136;3.8495,-.0944,-.6783;4.6855,-.3096,-.2455;3.2979,-.8846,-.5632;-3.118,-1.51,.3777;-2.3806,-2.1369,.3103;-3.9129,-2.0384,.5218; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 944.2580202138 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299045735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413488 0.000000 1.404423 2.307068 0.000000 1.407387 2.294777 2.310455 0.000000 1.486843 2.389070 2.347575 2.343285 0.000000 2.138187 2.661198 3.285272 2.660907 1.046147 0.000000 2.145672 2.783400 2.590777 3.274502 1.031198 1.684814 0.000000 4.881292 4.012238 6.018756 5.491023 4.552180 3.859137 4.589368 0.000000 4.219337 3.498450 4.603996 5.493997 3.958257 4.032896 3.342800 3.396993 0.000000 3.475580 3.836306 3.532350 4.730639 2.552377 3.042291 1.521257 5.038469 2.908828 0.000000 3.808014 3.828458 4.067486 5.089140 2.946550 3.184336 1.999860 4.329992 2.098643 0.981621 0.000000 3.388683 3.543822 4.671181 3.583782 2.516498 1.470574 3.015265 3.216185 4.564641 4.117372 4.003539 0.000000 3.726588 3.532447 4.987911 4.142417 2.948926 1.987013 3.220045 2.269730 3.949408 4.077846 3.731329 0.987756 0.000000 3.470930 3.776580 3.183628 4.810283 2.930999 3.620704 1.980112 5.525437 2.933020 0.979755 1.549611 4.824595 4.775294 0.000000 3.369471 3.451167 4.744109 3.227455 2.882344 1.936036 3.596528 3.418844 5.097056 4.854486 4.771008 0.982776 1.576506 5.456551 0.000000 4.746656 4.112331 5.860402 5.431268 4.135085 3.399265 4.072070 0.965185 3.213944 4.429041 3.724698 2.734303 1.749159 5.040719 3.195544 0.000000 4.538110 3.889080 5.477501 5.448074 3.918524 3.391165 3.637064 1.547026 2.290257 3.730220 2.923754 3.134168 2.237717 4.277000 3.712139 0.983389 0.000000 4.584952 4.028506 5.094481 5.807363 4.007122 3.918888 3.335014 3.175600 0.988605 2.777039 1.816280 4.262385 3.593739 3.092416 4.931502 2.755388 1.774185 0.000000 5.521762 4.932991 5.945039 6.764800 4.936477 4.852555 4.202220 3.718306 1.563130 3.409332 2.444597 5.121234 4.401804 3.660030 5.815271 3.329076 2.378498 0.965420 0.000000 3.763006 2.854256 3.833190 5.024719 4.118121 4.470137 3.695660 4.323315 1.753224 3.575405 3.159000 5.278190 4.832970 3.167616 5.570340 4.409410 3.664690 2.728306 3.230246 0.000000 2.956828 1.908634 3.228402 4.136558 3.491470 3.811384 3.290239 3.960288 2.141668 3.577585 3.269213 4.625913 4.265384 3.281667 4.801425 4.097731 3.511226 2.999641 3.702806 0.970647 0.000000 3.661730 3.084333 3.409911 5.002793 3.981328 4.532520 3.440574 5.063525 2.174570 3.150318 2.949436 5.549969 5.232959 2.523289 5.903572 5.012788 4.221353 3.048351 3.533768 0.977287 1.524409 0.000000 3.645802 3.662155 4.972853 2.884577 3.830366 3.211790 4.747128 4.481591 6.227892 6.163036 6.165643 2.772140 3.246983 6.576715 1.808523 4.586062 5.117817 6.287100 7.198556 6.256404 5.345910 6.622856 0.000000 4.305270 4.520843 5.568495 3.354588 4.394735 3.777674 5.351957 5.290594 7.102102 6.799350 6.872872 3.266631 3.881925 7.254693 2.337593 5.329872 5.909775 7.106609 8.017741 7.168726 6.258601 7.486300 0.965607 0.000000 2.871973 3.076080 4.123015 1.946212 3.286571 2.910072 4.261742 4.806371 6.003427 5.736174 5.852075 2.946099 3.497144 6.047930 2.132946 4.872542 5.236619 6.161726 7.107724 5.841052 4.903954 6.103060 0.970577 1.535248 0.000000 3.684992 3.809665 2.858321 4.995990 3.868901 4.722853 3.227299 6.412618 3.550398 2.777646 3.142201 6.028534 5.976124 1.825421 6.450774 6.163351 5.389943 4.135900 4.630625 2.823531 3.040778 1.871719 7.187867 7.919812 6.514606 0.000000 3.017719 3.339805 1.981877 4.226164 3.437819 4.379072 3.020817 6.467311 3.997161 3.029058 3.525030 5.761593 5.835563 2.206216 6.074332 6.255101 5.591440 4.591798 5.223450 3.119395 3.040605 2.288148 6.630535 7.319685 5.880211 0.970170 0.000000 4.525442 4.698935 3.523362 5.770863 4.742261 5.635140 4.095841 7.340278 4.344222 3.520652 3.926942 6.965619 6.929918 2.542777 7.391920 7.090525 6.287592 4.926721 5.308914 3.558599 3.879292 2.582901 8.091617 8.803926 7.382660 0.965303 1.549899 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5368,-1.4724,-.0559;.3372,-.7203,-1.2359;-.4683,-2.4457,.0667;1.8058,-2.0784,-.1114;.4956,-.5964,1.1447;1.1772,.1968,1.1169;-.432,-.2197,1.3919;1.0199,3.2334,-1.2596;-2.0211,1.8143,-.7322;-1.7898,.3516,1.7715;-1.8448,1.1899,1.2636;2.1513,1.2961,1.0449;1.7182,2.0142,.523;-2.4103,-.2521,1.3126;2.8514,.9197,.4669;.8196,3.2586,-.3157;-.13,3.0123,-.2486;-1.8043,2.4697,-.0245;-2.4973,3.1411,-.0567;-2.2225,.4208,-1.777;-1.3156,.075,-1.7637;-2.7025,-.1987,-1.1931;3.8906,-.138,-.5686;4.7025,-.3866,-.1088;3.3188,-.9198,-.5064;-3.1431,-1.4403,.1365;-2.4161,-2.08,.0774;-3.9538,-1.9563,.2269; 0.6281026 0.4907044 0.3472897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.04D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565148743548 -936.602494932604 -0.037346189056 -936.602663608810 -0.000168676206 -936.602819007166 -0.000155398356 -936.602828757791 -0.000009750626 -936.602829627845 -0.000000870054 -936.602829661542 -0.000000033697 -936.602829672425 -0.000000010883 -936.602829672399 0.000000000027 -936.602829672476 -0.000000000078 -936.602829672 10 9.333935030647e+02 -4.108985687259e+03 1.294749788874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2609.500S Fri May 5 11:20:48 2023 -24.65475 -24.65398 -24.65236 -19.15938 -19.14174 -19.13355 -19.13207 -19.12857 -19.12578 -19.12484 -19.12389 -6.86399 -1.20898 -1.16694 -1.16401 -1.05994 -1.03291 -1.02523 -1.02366 -1.01567 -1.01190 -1.00386 -1.00108 -0.59390 -0.57680 -0.55481 -0.54415 -0.54249 -0.54038 -0.53489 -0.53091 -0.52951 -0.52211 -0.50861 -0.50240 -0.44125 -0.43761 -0.43201 -0.42998 -0.41999 -0.41436 -0.40704 -0.40364 -0.40163 -0.39868 -0.38635 -0.38222 -0.37785 -0.37080 -0.33865 -0.33531 -0.33140 -0.33042 -0.32768 -0.32345 -0.32298 -0.00488 0.01492 0.02273 0.03547 0.05640 0.06285 0.07609 0.08711 0.09412 0.10147 0.11255 0.11855 0.12639 0.13618 0.14226 0.14429 0.14701 0.15503 0.15948 0.16428 0.16816 0.17775 0.18239 0.18511 0.18744 0.19878 0.19992 0.20502 0.20944 0.21468 0.22211 0.22502 0.23281 0.23735 0.24433 0.24552 0.24812 0.25685 0.26261 0.26634 0.26844 0.27186 0.27870 0.28052 0.28457 0.28766 0.29254 0.29892 0.30248 0.30749 0.32330 0.32850 0.33074 0.35106 0.36123 0.36722 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5.75345 5.77331 5.77764 5.79684 5.80321 5.82669 5.85409 5.89915 5.92390 5.94552 5.96471 6.10415 6.43416 6.47446 6.49687 6.51460 6.55583 6.61019 6.63822 6.64120 6.64615 6.65338 6.66274 6.70692 6.72605 6.74562 6.76914 6.78862 6.85618 6.89634 6.91688 6.93910 6.95225 6.95432 6.97850 6.98303 6.99629 7.00264 7.00927 7.02524 7.04131 7.04483 7.06080 7.09256 7.09527 7.11709 7.14046 7.15282 7.17830 7.22363 7.35778 7.36722 7.39509 7.44361 7.46072 7.64813 8.05324 8.06747 14.35404 14.35528 14.37845 14.38073 14.38964 14.39324 14.40190 14.40800 14.41994 14.42469 14.43404 14.43733 14.44386 14.44559 14.45419 14.46193 14.46210 14.47333 14.47747 14.48107 14.49976 14.50290 14.52999 14.58648 14.66540 14.67298 14.67497 14.68405 14.69444 14.70591 14.71175 14.77884 14.92970 15.03767 15.05380 15.06387 15.06804 15.07895 15.08274 15.09664 16.00616 19.32783 19.35103 19.35915 19.36506 19.38259 19.39450 19.40305 19.43033 19.44985 19.46827 19.52572 19.57782 19.58509 19.63082 19.64413 49.99741 50.01086 50.03357 50.03660 50.05628 50.06959 50.08586 50.13311 66.98835 67.06738 67.07001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.283867 -0.473826 -0.435563 -0.483843 -1.274567 0.725915 0.724176 0.285738 0.474621 -0.836697 0.412074 -0.981623 0.520136 0.381177 0.462333 -0.773108 0.475283 -0.770651 0.298961 -0.731397 0.336409 0.368867 -0.697936 0.293666 0.384372 -0.658466 0.352013 0.338070 -0.00000 -4.9780 1.1641 -0.5195 5.1387 -47.6454 -75.2902 -88.5665 -0.3714 -1.7709 -7.4478 22.8553 -4.7895 -18.0658 -0.3714 -1.7709 -7.4478 -17.7279 3.1124 -10.3563 -65.4467 -40.2113 22.3085 12.2358 -0.2550 -20.1940 -7.9992 -1188.0586 -1418.4952 -559.3258 13.3602 30.9917 -64.7569 -58.6730 -20.7931 -19.6310 -382.6848 -501.3185 -285.9125 -27.3974 -33.3986 11.3993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-052 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6028297 RMSD=2.455e-09 Dipole=-1.9748584,0.4108904,-0.1356148 Quadrupole=16.8374756,-3.9880214,-12.8494542,-0.1619033,-2.4838971,-5.9101728 PG=C01 [X(B1F3H16O8)] 0 0.5501277065 -1.4757493097 0.0271986093 0 0.2842325225 -0.7718390884 -1.1693625383 0 -0.427603015 -2.4636712389 0.2283352782 0 1.8284108378 -2.0578855897 -0.0613911237 0 0.5412751169 -0.5568859897 1.1960931928 0 1.2037897349 0.248163843 1.1101073457 0 -0.3828454539 -0.190008794 1.4695377076 0 0.87993731 3.1910927328 -1.3652158595 0 -2.1045154869 1.7319721281 -0.655587235 0 -1.7352488008 0.3677565754 1.8868211555 0 -1.8298776246 1.185384582 1.3519282186 0 2.1500960271 1.3632623174 0.9563308327 0 1.6796990719 2.0528080272 0.4282058164 0 -2.3615303526 -0.2647523451 1.4774018654 0 2.8328760543 0.9798518488 0.3624816639 0 0.7196014846 3.2472159036 -0.4150974837 0 -0.2207962471 2.9845632493 -0.2979660906 0 -1.8718920301 2.4172602377 0.0179156053 0 -2.5799353198 3.0730199574 -0.0083296651 0 -2.3201625179 0.2971212786 -1.6397081548 0 -1.4063149779 -0.0297615667 -1.6533618886 0 -2.7613296052 -0.3098830813 -1.0136037846 0 3.8495208187 -0.0943852518 -0.6782888486 0 4.6854630057 -0.3095685 -0.2455143449 0 3.2978919911 -0.8846290996 -0.5632234284 0 -3.1179935036 -1.5100071489 0.3777360391 0 -2.3806349085 -2.136891617 0.3103042061 0 -3.9128742456 -2.0384179072 0.5218082867