Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization 9-agua-BF3/ CONF13 gas EM64L-G16RevC.01 8-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4314,-1.5734,.3875;-.1943,-.1985,.3086;-.3236,-1.963,1.7505;-1.7443,-1.8472,-.039;.5697,-2.2158,-.4375;.4475,-3.166,-.4919;-2.5644,1.1482,.2772;2.6636,.4707,-.4249;-2.9068,.706,-.5098;-1.8667,1.0745,-1.633;.6713,.2613,3.0205;.2561,-.5487,2.6788;-2.7448,-.2343,-.3395;.7355,.1464,3.9702;2.5054,1.1174,-1.1632;3.368,1.4176,-1.4557;.3256,2.7821,-.764;1.1799,2.3072,-.8012;-.0296,2.6486,.1398;-.8624,2.2549,1.6797;-.3484,1.5751,2.1543;-.9838,2.9794,2.2951;.6338,-.4076,-2.6791;.541,-1.1644,-2.0735;1.4088,.0705,-2.3331;-1.1108,1.3824,-2.2384;-.5282,2.0397,-1.655;-.4865,.5896,-2.4574;2.8291,-.7008,.7292;2.3662,-.3813,1.5127;2.2539,-1.3996,.3796; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6093440/Gau-339582.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6093440/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 9 10 11 11 11 15 15 15 17 17 17 19 20 20 23 23 23 26 26 29 29 2 3 4 5 12 13 6 24 9 15 29 10 13 26 12 14 21 16 18 25 18 19 27 20 21 22 24 25 28 27 28 30 31 1.3975 1.4216 1.4074 1.4476 1.7884 1.9216 0.9596 1.945 0.9655 0.9941 1.6528 1.5745 0.9693 1.0163 0.9722 0.9587 1.8751 0.9591 1.8175 1.915 0.9782 0.9803 1.4401 1.7944 0.9755 0.9582 0.9737 0.9742 1.5161 1.0544 1.0326 0.9645 0.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 1 6 7 7 10 12 12 14 4 8 8 8 16 16 18 18 18 19 15 19 19 21 24 24 25 5 15 10 10 27 8 8 30 1 1 1 1 1 1 3 4 5 5 5 9 9 9 11 11 11 13 15 15 15 15 15 15 17 17 17 18 20 20 20 23 23 23 24 25 26 26 26 29 29 29 3 4 5 4 5 5 12 13 6 24 24 10 13 13 14 21 21 9 16 18 25 18 25 25 19 27 27 17 21 22 22 25 28 28 23 23 27 28 28 30 31 31 108.1181 109.4253 106.6819 107.9398 111.8593 112.7092 107.7874 111.7047 112.5618 103.2566 119.0611 103.887 103.9942 104.0039 106.0739 100.9024 125.3078 158.2441 106.6737 113.2056 100.9021 120.7872 119.9871 93.5517 106.5801 104.1177 106.5811 164.2303 109.0198 116.3647 106.3302 103.6716 110.4796 102.3076 160.3753 160.1937 105.6746 110.08 105.1832 106.5225 101.5115 104.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 15 9 3 17 11 17 23 15 9 3 17 11 17 23 8 10 12 19 21 27 28 8 10 12 19 21 27 28 29 26 11 20 20 26 26 29 26 11 20 20 26 26 2 1 7 1 1 1 1 2 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.1301 177.3686 174.7369 179.0848 172.5804 180.7325 175.7186 189.0694 191.4296 186.7659 181.5705 181.6355 168.8588 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 7 7 13 13 12 12 14 14 16 16 18 18 25 25 7 10 8 16 25 8 16 18 19 27 18 18 27 27 18 18 19 19 25 28 24 28 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 9 9 9 9 11 11 11 11 15 15 15 15 15 15 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 3 3 3 4 4 4 5 5 5 5 5 5 11 11 13 24 24 26 26 26 26 20 20 20 20 29 29 29 29 29 29 13 13 18 18 18 25 25 25 18 18 20 20 20 20 26 26 26 26 24 24 25 25 26 26 26 26 12 12 12 13 13 13 6 24 6 24 6 24 14 21 9 23 23 27 28 27 28 19 22 19 22 30 31 30 31 30 31 4 4 17 17 17 23 23 23 15 15 21 22 21 22 10 28 10 28 5 5 15 15 10 27 10 27 -6.7134 -124.991 110.4607 -7.2165 110.2204 -125.742 -176.087 -46.4232 65.8781 -164.458 -55.9693 73.6945 176.0742 41.6214 20.2858 64.533 -169.8843 -5.2809 105.5181 -112.8769 -2.0779 -91.3284 142.6515 149.6009 23.5807 122.0925 -129.6451 -15.389 92.8734 -112.5922 -4.3297 -64.9554 43.5311 -100.9507 130.819 2.5104 71.2672 -172.0855 -43.1893 108.8254 -3.6266 -7.3298 114.9242 101.8023 -135.9437 119.9867 5.3729 8.9074 -105.7063 34.8521 -74.115 -68.0893 46.8474 -13.1232 98.4494 -121.4356 -9.8631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1132.5514805791 31 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= 394 RedAO= T EigKep= 1.20D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00315 0.00412 0.00590 0.00592 0.00623 0.00701 0.00865 0.01062 0.01269 0.01429 0.01509 0.01919 0.02096 0.02424 0.02756 0.02950 0.03138 0.03192 0.03455 0.03547 0.03666 0.03847 0.04121 0.04526 0.04988 0.05049 0.05191 0.05404 0.05531 0.05651 0.06126 0.06222 0.06375 0.06502 0.06714 0.07094 0.07595 0.07794 0.08089 0.08349 0.08662 0.08971 0.09532 0.09719 0.09847 0.10700 0.10813 0.11167 0.11971 0.12292 0.12503 0.13019 0.13615 0.14924 0.15155 0.16466 0.17169 0.17747 0.18081 0.19328 0.19824 0.22004 0.30156 0.36010 0.37644 0.39703 0.41851 0.43444 0.44495 0.45919 0.49271 0.49996 0.50689 0.51230 0.51918 0.52069 0.52727 0.53347 0.54463 0.54831 0.55503 0.55805 0.55916 0.56097 0.58873 0.98222 -2.53714523e-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 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.67071 2.70920 2.66935 2.74031 3.30968 3.63914 1.81753 3.50778 1.84197 1.88681 3.13919 2.94821 1.83720 1.93554 1.84988 1.81886 3.54258 1.81841 3.45818 3.59239 1.85071 1.84661 2.85687 3.52355 1.85239 1.81896 1.85073 1.84538 2.89019 1.95587 1.95197 1.83562 1.84182 1.87882 1.90363 1.85799 1.89286 1.94911 1.97840 1.87703 1.86930 1.95995 1.79999 2.11572 1.79448 1.82142 1.81497 1.85943 1.76102 2.20948 2.70698 1.86555 1.92361 1.74318 2.12402 2.14240 1.62435 1.86091 1.82984 1.82931 2.86200 1.85127 2.09175 1.85609 1.81335 1.94215 1.81463 2.84916 2.79577 1.82102 1.92125 1.81466 1.90093 1.79673 1.82275 3.01527 3.10607 3.01797 2.97313 3.14467 2.97278 3.17881 3.06656 3.32427 3.41219 3.34323 3.16702 3.15330 2.93538 -0.17453 -2.23191 1.85891 -0.24018 1.80133 -2.30675 -3.11371 -0.80743 1.12342 -2.85348 -1.02092 1.28536 -3.09676 0.79649 0.63543 0.98729 -3.08536 -0.22599 1.66866 -2.10508 -0.21043 -1.82114 2.22313 2.35612 0.11720 2.14347 -2.23519 -0.24421 1.66031 -1.90195 0.00258 -1.23576 0.63948 -1.71204 2.36775 0.06296 1.14540 -3.08607 -0.79429 1.83898 -0.09485 -0.06178 2.09939 1.81911 -2.30291 2.08037 0.10413 0.15159 -1.82464 0.79397 -1.14858 -1.17552 0.85843 -0.14540 1.76173 -2.05873 -0.15160 -0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00006 -0.00009 -0.00001 0.00016 -0.00027 0.00041 0.00001 -0.00004 0.00001 0.00002 0.00012 0.00029 -0.00001 -0.00008 0.00005 0.00000 0.00012 0.00000 0.00012 0.00019 0.00001 0.00003 -0.00018 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00005 0.00012 0.00003 0.00003 0.00004 0.00015 0.00009 -0.00015 0.00006 -0.00003 -0.00011 0.00006 0.00014 -0.00000 0.00001 -0.00030 -0.00015 0.00009 -0.00039 0.00013 0.00026 0.00004 -0.00071 -0.00003 -0.00027 0.00004 -0.00009 0.00012 0.00024 -0.00013 -0.00023 -0.00024 0.00007 0.00007 -0.00036 0.00010 -0.00022 -0.00025 -0.00018 0.00059 -0.00051 -0.00004 0.00021 0.00015 0.00039 -0.00021 -0.00007 0.00027 0.00022 -0.00014 -0.00020 -0.00057 0.00038 0.00026 -0.00007 0.00025 0.00002 0.00026 -0.00043 0.00037 0.00029 -0.00014 -0.00036 -0.00025 -0.00078 -0.00052 -0.00059 0.00040 0.00002 0.00032 -0.00006 0.00035 -0.00003 0.00032 0.00001 -0.00012 -0.00178 -0.00201 -0.00081 -0.00062 -0.00077 -0.00058 -0.00009 0.00001 -0.00038 -0.00028 -0.00002 -0.00002 0.00039 0.00038 0.00011 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0.00028 -0.00043 0.00014 -0.00002 -0.00037 -0.00021 0.00059 -0.00063 -0.00005 0.00019 0.00016 0.00047 0.00001 -0.00012 0.00031 0.00020 -0.00023 0.00003 -0.00067 0.00053 0.00024 -0.00004 0.00024 -0.00015 -0.00011 -0.00031 0.00008 0.00005 -0.00032 -0.00041 -0.00037 -0.00053 -0.00039 -0.00041 0.00053 0.00012 0.00046 0.00005 0.00049 0.00008 0.00028 0.00008 -0.00092 -0.00169 -0.00183 -0.00077 -0.00057 -0.00072 -0.00053 0.00027 0.00030 -0.00006 -0.00002 -0.00014 -0.00007 0.00033 0.00039 0.00000 0.00007 0.00142 0.00119 -0.00023 0.00025 -0.00013 -0.00135 -0.00128 -0.00101 0.00029 0.00071 0.00041 0.00052 -0.00007 0.00005 0.00023 -0.00012 0.00039 0.00004 0.00184 0.00226 0.00132 0.00082 -0.00097 -0.00083 -0.00072 -0.00058 2.67066 2.70914 2.66930 2.74038 3.30941 3.63966 1.81753 3.50810 1.84196 1.88677 3.13945 2.94872 1.83718 1.93542 1.84990 1.81884 3.54247 1.81840 3.45806 3.59279 1.85073 1.84665 2.85628 3.52340 1.85237 1.81895 1.85070 1.84537 2.89029 1.95610 1.95197 1.83563 1.84183 1.87892 1.90366 1.85789 1.89286 1.94911 1.97836 1.87719 1.86947 1.96001 1.80006 2.11532 1.79439 1.82149 1.81455 1.85955 1.76133 2.20947 2.70631 1.86552 1.92323 1.74321 2.12397 2.14253 1.62463 1.86087 1.82947 1.82908 2.86208 1.85156 2.09131 1.85623 1.81333 1.94177 1.81442 2.84975 2.79514 1.82097 1.92144 1.81482 1.90140 1.79675 1.82263 3.01557 3.10627 3.01774 2.97316 3.14400 2.97331 3.17905 3.06653 3.32451 3.41204 3.34312 3.16671 3.15339 2.93544 -0.17485 -2.23232 1.85854 -0.24071 1.80094 -2.30717 -3.11318 -0.80731 1.12388 -2.85343 -1.02044 1.28544 -3.09648 0.79657 0.63451 0.98560 -3.08720 -0.22676 1.66809 -2.10581 -0.21096 -1.82087 2.22343 2.35606 0.11718 2.14333 -2.23526 -0.24389 1.66071 -1.90195 0.00265 -1.23434 0.64067 -1.71227 2.36801 0.06283 1.14405 -3.08735 -0.79530 1.83927 -0.09414 -0.06138 2.09991 1.81904 -2.30286 2.08059 0.10401 0.15199 -1.82460 0.79581 -1.14633 -1.17419 0.85925 -0.14637 1.76090 -2.05945 -0.15219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.001587 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.230849e-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 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 9 10 11 11 11 15 15 15 17 17 17 19 20 20 23 23 23 26 26 29 29 2 3 4 5 12 13 6 24 9 15 29 10 13 26 12 14 21 16 18 25 18 19 27 20 21 22 24 25 28 27 28 30 31 1.4133 1.4336 1.4126 1.4501 1.7514 1.9258 0.9618 1.8562 0.9747 0.9985 1.6612 1.5601 0.9722 1.0242 0.9789 0.9625 1.8747 0.9623 1.83 1.901 0.9794 0.9772 1.5118 1.8646 0.9802 0.9626 0.9794 0.9765 1.5294 1.035 1.0329 0.9714 0.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 1 6 7 7 10 12 12 14 4 8 8 8 16 16 18 18 18 19 15 19 19 21 24 24 25 5 15 10 10 27 8 8 30 1 1 1 1 1 1 3 4 5 5 5 9 9 9 11 11 11 13 15 15 15 15 15 15 17 17 17 18 20 20 20 23 23 23 24 25 26 26 26 29 29 29 3 4 5 4 5 5 12 13 6 24 24 10 13 13 14 21 21 9 16 18 25 18 25 25 19 27 27 17 21 22 22 25 28 28 23 23 27 28 28 30 31 31 107.6483 109.07 106.4549 108.4528 111.6756 113.3538 107.546 107.1032 112.2969 103.1316 121.2217 102.8163 104.3597 103.9904 106.5375 100.899 126.5941 155.0985 106.8879 110.2149 99.8766 121.6975 122.7505 93.0685 106.6225 104.8419 104.8117 163.9806 106.07 119.8482 106.3462 103.8972 111.2768 103.9709 163.2448 160.1858 104.3367 110.0796 103.9723 108.9155 102.9451 104.4357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 15 9 3 17 11 17 23 15 9 3 17 11 17 8 10 12 19 21 27 28 8 10 12 19 21 27 29 26 11 20 20 26 26 29 26 11 20 20 26 2 1 7 1 1 1 1 2 1 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9649 172.9167 170.3478 180.1761 170.3277 182.1326 175.701 190.4667 195.5038 191.5527 181.4568 180.6711 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 7 7 13 13 12 12 14 14 16 16 18 18 25 25 7 10 8 16 25 8 16 18 19 27 18 18 27 27 18 18 19 19 25 28 24 28 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 9 9 9 9 11 11 11 11 15 15 15 15 15 15 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 3 3 3 4 4 4 5 5 5 5 5 5 11 11 13 24 24 26 26 26 26 20 20 20 20 29 29 29 29 29 29 13 13 18 18 18 25 25 25 18 18 20 20 20 20 26 26 26 26 24 24 25 25 26 26 26 12 12 12 13 13 13 6 24 6 24 6 24 14 21 9 23 23 27 28 27 28 19 22 19 22 30 31 30 31 30 31 4 4 17 17 17 23 23 23 15 15 21 22 21 22 10 28 10 28 5 5 15 15 10 27 10 -10.0 -127.8789 106.5077 -13.761 103.2085 -132.1672 -178.4026 -46.2625 64.3672 -163.4926 -58.4947 73.6455 -177.4315 45.6357 36.4077 56.5676 -176.7784 -12.9483 95.6073 -120.6125 -12.0569 -104.3434 127.3759 134.9958 6.7151 122.8118 -128.0669 -13.9924 95.1289 -108.9738 0.1476 -70.8037 36.6397 -98.0927 135.6623 3.6073 65.6264 -176.8189 -45.5093 105.3657 -5.4346 -3.54 120.2859 104.2273 -131.9468 119.1962 5.9665 8.6856 -104.5441 45.4912 -65.8089 -67.3521 49.1844 -8.3307 100.9394 -117.9563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0360573147 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4314,-1.5734,.3875;-.1943,-.1985,.3086;-.3236,-1.963,1.7505;-1.7443,-1.8472,-.039;.5697,-2.2158,-.4375;.4475,-3.166,-.4919;-2.5644,1.1482,.2772;2.6636,.4707,-.4249;-2.9068,.706,-.5098;-1.8667,1.0745,-1.633;.6713,.2613,3.0205;.2561,-.5487,2.6788;-2.7448,-.2343,-.3395;.7355,.1464,3.9702;2.5054,1.1174,-1.1632;3.368,1.4176,-1.4557;.3256,2.7821,-.764;1.1799,2.3072,-.8012;-.0296,2.6486,.1398;-.8624,2.2549,1.6797;-.3484,1.5751,2.1543;-.9838,2.9794,2.2951;.6337,-.4076,-2.6791;.541,-1.1644,-2.0735;1.4088,.0705,-2.3331;-1.1108,1.3824,-2.2384;-.5282,2.0397,-1.655;-.4865,.5896,-2.4574;2.8291,-.7008,.7292;2.3662,-.3813,1.5127;2.2539,-1.3996,.3796; 0.000000 1.397471 0.000000 1.421617 2.282440 0.000000 1.407356 2.289490 2.287828 0.000000 1.447588 2.282510 2.376752 2.376795 0.000000 2.020436 3.139868 2.658896 2.597738 0.959558 0.000000 3.459647 2.726206 4.107523 3.121706 4.652954 5.317466 0.000000 3.797018 3.025393 4.424780 4.995088 3.406152 4.259238 5.318260 0.000000 3.482604 2.974174 4.348060 2.844604 4.541811 5.122874 0.965505 5.575986 0.000000 3.626812 2.861281 4.801589 3.330425 4.265088 4.963775 2.034948 4.727261 1.574513 0.000000 3.393310 2.883594 2.747829 4.431885 4.254895 4.912570 4.333817 3.985490 5.046142 5.362568 0.000000 2.602416 2.437930 1.788367 3.615846 3.548087 4.115844 4.074606 4.058132 4.663200 5.072688 0.972242 0.000000 2.770096 2.631821 3.635724 1.921591 3.862836 4.336868 1.524568 5.454793 0.969275 2.038921 4.817123 4.267803 0.000000 4.141811 3.793504 3.240152 5.118364 5.003488 5.564597 5.052836 4.810346 5.800854 6.247218 0.958742 1.542923 5.552529 0.000000 4.274337 3.344483 5.097229 5.302109 3.922255 4.799314 5.270499 0.994146 5.466949 4.397398 4.647578 4.753541 5.483592 5.516013 0.000000 5.174835 4.291132 5.944401 6.229065 4.697756 5.519751 6.186180 1.566920 6.385451 5.248889 5.352136 5.535723 6.429685 6.163234 0.959055 0.000000 4.568347 3.210085 5.409326 5.122550 5.014542 5.955601 3.479329 3.305157 3.850072 2.911520 4.560339 4.790862 4.325082 5.433937 2.771644 3.405400 0.000000 4.366706 3.065617 5.196750 5.137142 4.578418 5.530604 4.065172 2.390749 4.398783 3.390061 4.364605 4.595646 4.698424 5.256661 1.817528 2.451044 0.978155 0.000000 4.248254 2.856759 4.893617 4.814944 4.935014 5.868182 2.948721 3.509320 3.531793 2.999169 3.806393 4.092748 3.989084 4.638739 3.235452 3.950265 0.980251 1.570000 0.000000 4.063451 2.888884 4.252839 4.534230 5.149848 5.984822 2.467529 4.477237 3.372366 3.657309 2.850323 3.179538 3.717126 3.499332 4.551680 5.331803 2.767877 3.213826 1.794395 0.000000 3.611275 2.564383 3.561177 4.297808 4.683079 5.487588 2.935364 4.116377 3.794499 4.110871 1.875099 2.269551 3.903277 2.552108 4.399944 5.183519 3.229266 3.406911 2.304867 0.975514 0.000000 4.967027 3.829896 5.015942 5.414971 6.072051 6.897891 3.150119 5.195684 4.090673 4.453939 3.263911 3.759192 4.513296 3.713140 5.253609 5.953593 3.333391 3.836712 2.380162 0.958218 1.547729 0.000000 3.449344 3.107338 4.791348 3.833727 2.880723 3.525251 4.624779 3.157996 4.298993 3.089188 5.738853 5.373067 4.113190 6.673087 2.850751 3.507751 3.733226 3.345843 4.210268 5.322316 5.315820 6.231416 0.000000 2.677647 2.673585 4.001053 3.134962 1.944995 2.552817 4.529643 3.145918 4.222649 3.317147 5.291401 4.800537 3.829917 6.187279 3.145519 3.878194 4.163685 3.752148 4.445552 5.267665 5.115732 6.211315 0.973665 0.000000 3.672995 3.101748 4.879788 4.345407 3.086220 3.845670 4.874636 2.318580 4.727896 3.496738 5.407576 5.179947 4.617370 6.339615 1.915031 2.534371 3.314923 2.720660 3.851109 5.102302 5.048694 5.967136 0.974173 1.531474 0.000000 4.011771 3.134726 5.265286 3.958428 4.360585 5.115357 2.914849 4.285533 2.582896 1.016268 5.664719 5.456819 2.981603 6.594185 3.781904 4.546795 2.489195 2.857908 2.903081 4.021809 4.462595 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2.875626 0.000000 4.159696 3.010888 5.286195 4.364731 4.558720 5.429726 2.881654 3.782099 2.909529 1.626437 5.100915 5.157605 3.435851 6.024081 3.269581 4.038540 1.511790 2.000788 1.998928 3.320079 3.793405 4.086903 2.872105 3.410416 2.846374 1.035001 0.000000 3.495802 2.825598 4.857705 3.555104 3.558137 4.300978 3.410788 3.749915 3.102143 1.685970 5.444812 5.241009 3.215509 6.406891 3.345335 4.145300 2.907954 2.943093 3.323853 4.317958 4.542469 5.213279 1.529422 2.094123 2.003474 1.032938 1.629251 0.000000 3.316601 2.971762 3.489918 4.702476 2.915260 3.605059 5.297511 1.661189 5.743241 5.358614 3.003057 3.061151 5.480459 3.619654 2.653053 3.135794 4.423772 3.674027 4.278635 4.616224 3.914335 5.353839 3.955602 3.511465 3.398049 5.233683 4.850082 4.654141 0.000000 3.170867 2.690970 3.087435 4.552151 3.200716 3.920346 4.818215 2.179287 5.387465 5.228880 2.053485 2.249182 5.158431 2.667162 3.104384 3.680244 4.262732 3.656213 3.910907 3.929469 3.130557 4.592102 4.413830 3.961519 3.922128 5.251389 4.804218 4.830161 0.971368 0.000000 2.597345 2.604507 2.905951 3.960435 1.981970 2.632033 5.076490 2.105918 5.388530 5.030998 3.232645 2.988869 4.992036 3.916880 2.982115 3.587101 4.654537 3.981217 4.524691 4.765095 4.088253 5.584526 3.481698 2.850650 3.134382 4.967563 4.775604 4.287872 0.974649 1.538028 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4428,-.3681,-.9199;.384,-.265,.0105;2.6683,-.4299,-.1786;1.3006,-1.5691,-1.6497;1.3779,.8196,-1.7493;2.0532,.8238,-2.4342;-.5834,-2.4571,.6898;-.5982,2.6299,.4267;-.7983,-2.8053,-.1949;-1.815,-1.7561,-.7423;1.8558,.2708,2.3022;2.2941,-.0602,1.492;.0061,-2.6482,-.7178;2.5392,.3345,2.977;-1.5791,2.5501,.2581;-1.9576,3.4248,.3903;-2.5784,.1754,1.3142;-2.2487,1.0742,1.1079;-1.8717,-.2726,1.819;-.4761,-1.374,2.381;.3333,-.8218,2.3533;-.5028,-1.7717,3.2572;-1.4004,1.0023,-2.1153;-.4249,.9387,-2.175;-1.5496,1.6875,-1.4357;-2.468,-.9915,-.937;-2.6143,-.539,-.0177;-2.0025,-.2629,-1.5023;1.0573,2.5781,.5537;1.3002,1.9425,1.2469;1.3266,2.1458,-.2774; 0.5197838 0.4637491 0.4381715 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.31D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 5.96270212e-01 6.30219191e-01 1.54929668e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 0.001464618 -0.005421283 -0.001672539 0.000919165 0.011042796 0.000068212 0.001834444 -0.000817947 0.006807848 -0.007231222 -0.000145850 -0.003484147 0.004408584 0.001498942 -0.003415820 -0.000604058 -0.001877318 0.000439625 0.001559282 0.001755936 0.003524615 0.001455193 -0.000970908 0.001276502 -0.000645100 0.001397036 -0.001610600 0.000786021 0.000416652 -0.000861285 0.001604391 0.003495652 -0.004061837 -0.002063756 -0.004288373 -0.001530742 0.000824554 -0.004737915 0.001314711 0.000539563 -0.000254281 0.003433611 -0.003777262 0.000907591 -0.002544912 0.003155084 0.001125078 -0.000801404 0.000152200 0.001815408 -0.000297551 0.001612635 -0.000721730 0.000381835 -0.000137508 -0.000284382 0.001548774 -0.001811516 -0.000617105 -0.005756846 0.001982841 -0.002959555 0.001883873 -0.000769564 0.002701057 0.003009361 -0.000570547 0.000512424 -0.001864277 0.000285314 -0.003221158 0.003270818 0.002186008 0.000865791 0.000975756 -0.000782108 0.000467387 -0.001544907 -0.001052209 -0.001661432 -0.000702360 -0.001192659 0.001106885 0.000405121 0.001273114 0.001245732 -0.000743704 -0.001689118 0.001303612 0.004123072 -0.003716383 -0.003678740 -0.001570801 0.011042796 0.002626518 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99623500115 -1012.99623580273 -0.000000801581 -1012.99623578093 0.000000021798 -1012.99623582491 -0.000000043976 -1012.99623582503 -0.000000000117 -1012.99623582513 -0.000000000105 -1012.99623583 6 1.009874204750e+03 -4.692221976910e+03 1.524377478587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT20716.900S Fri Mar 8 08:49:16 2024 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 29 30 31 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.768863 -0.363362 -0.364644 -0.384335 -0.745633 0.278757 0.306343 0.433096 -0.576933 0.517791 -0.623399 0.285065 0.291729 0.290779 -0.792889 0.302400 -0.660072 0.367891 0.390349 -0.709591 0.389125 0.298720 -0.586522 0.331865 0.322190 -0.776047 0.481122 0.492333 -0.578126 0.292404 0.320731 -0.00000 -24.64552 -24.64128 -24.64049 -19.18067 -19.16257 -19.16075 -19.14968 -19.14073 -19.13861 -19.13462 -19.13327 -19.13059 -6.85519 -1.20030 -1.15553 -1.15456 -1.08829 -1.05432 -1.04519 -1.04273 -1.03080 -1.02852 -1.02162 -1.01965 -1.01025 -0.58714 -0.58639 -0.57442 -0.57250 -0.56792 -0.56337 -0.55436 -0.55045 -0.54453 -0.54134 -0.52753 -0.50368 -0.49627 -0.45748 -0.44888 -0.43837 -0.43726 -0.43237 -0.42013 -0.41543 -0.41076 -0.41055 -0.40159 -0.39497 -0.38661 -0.38341 -0.37139 -0.36289 -0.35867 -0.35419 -0.34752 -0.33746 -0.33674 -0.33389 -0.32979 -0.32790 -0.02319 0.00150 0.01284 0.01817 0.03933 0.05227 0.06996 0.07335 0.07770 0.09216 0.10269 0.11189 0.11866 0.12403 0.12935 0.13127 0.13796 0.14354 0.14775 0.15938 0.16317 0.16658 0.16965 0.17722 0.18319 0.19008 0.19265 0.19975 0.20505 0.20857 0.21010 0.21574 0.22088 0.22226 0.22584 0.22935 0.23807 0.24143 0.24677 0.25147 0.25812 0.26386 0.27115 0.27506 0.27872 0.28192 0.28623 0.29135 0.29472 0.29729 0.30259 0.31007 0.31373 0.32847 0.33316 0.33936 0.35805 0.36913 0.38560 0.39513 0.40075 0.41451 0.42021 0.42998 0.43927 0.44812 0.45553 0.45908 0.46965 0.47556 0.49891 0.50032 0.50955 0.51454 0.51906 0.53158 0.53775 0.55488 0.55633 0.56211 0.56749 0.57904 0.58298 0.58910 0.59585 0.60823 0.61508 0.62726 0.63209 0.64447 0.65273 0.65523 0.66406 0.67289 0.69346 0.78101 0.92569 0.92870 0.94368 0.96179 0.96684 0.98341 0.98678 0.99305 0.99985 1.00726 1.02230 1.02760 1.03298 1.03829 1.04534 1.05122 1.05492 1.05923 1.06464 1.06623 1.08348 1.09618 1.10143 1.11969 1.12077 1.12715 1.14233 1.14842 1.19928 1.21651 1.22769 1.24283 1.25106 1.26989 1.28440 1.29784 1.30542 1.30762 1.32024 1.32620 1.34606 1.35959 1.36104 1.37370 1.38147 1.39154 1.39639 1.40460 1.41223 1.41633 1.43599 1.45248 1.45763 1.48136 1.48646 1.50451 1.51223 1.52819 1.52980 1.53409 1.55527 1.56684 1.57287 1.58867 1.60035 1.60950 1.62212 1.62703 1.64490 1.66339 1.67724 1.68398 1.69965 1.70276 1.73028 1.74490 1.75879 1.76945 1.78675 1.79025 1.80513 1.82733 1.84944 1.87777 1.91914 1.96377 2.00612 2.01860 2.02866 2.03744 2.05970 2.13160 2.15012 2.17876 2.18965 2.19594 2.20382 2.21519 2.24776 2.27072 2.29170 2.30178 2.30904 2.33994 2.38048 2.40453 2.41396 2.43419 2.45517 2.46931 2.51154 2.51377 2.53989 2.62266 2.65592 2.66314 2.67476 2.68781 2.69592 2.71520 2.73752 2.75672 2.77529 2.79865 2.84050 2.85397 2.86782 2.94834 3.04824 3.05750 3.06203 3.07780 3.10005 3.10718 3.11127 3.11381 3.12828 3.12861 3.13655 3.14708 3.15153 3.16379 3.17479 3.18215 3.22951 3.28345 3.29033 3.29890 3.30429 3.31332 3.32471 3.34565 3.35252 3.36636 3.50096 3.51335 3.65503 3.66264 3.66602 3.69547 3.71271 3.73689 3.76772 3.79355 3.81151 3.81644 3.84513 3.85155 3.85820 3.87143 3.87893 3.88217 3.89389 3.89687 3.90724 3.91108 3.91937 3.92464 3.93700 3.94316 3.96992 3.97789 4.10403 4.22769 4.24785 4.36865 4.65360 4.70147 4.98149 4.99399 4.99806 5.00493 5.01814 5.02256 5.04713 5.10180 5.21558 5.30672 5.36913 5.38291 5.39974 5.42883 5.45408 5.46961 5.50090 5.56906 5.63742 5.64191 5.65418 5.66651 5.68451 5.69966 5.72437 5.73610 5.74870 6.34071 6.39006 6.41419 6.44190 6.51853 6.57855 6.61880 6.65730 6.70106 14.57155 49.88205 49.88703 49.89541 49.90720 49.91870 49.92801 49.94278 49.95125 49.98272 66.84543 66.85231 66.88584 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 29 30 31 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.736944 -0.364846 -0.360561 -0.366037 -0.728947 0.286090 0.346212 0.416451 -0.593216 0.513429 -0.635625 0.283490 0.282254 0.298254 -0.784874 0.307882 -0.642958 0.367644 0.358706 -0.721517 0.383874 0.306964 -0.609956 0.344181 0.329465 -0.741613 0.461704 0.486909 -0.603762 0.323784 0.319676 -0.00000 5.06416454e-01 7.48565668e-01 1.65606636e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2872 1.9027 4.2093 4.7953 -85.1030 -82.4008 -68.2406 -4.1169 2.4465 -6.5205 -6.5215 -3.8193 10.3409 -4.1169 2.4465 -6.5205 38.0590 31.8052 59.4143 -23.9316 20.1426 13.2392 44.3897 -16.3411 14.5454 -8.3234 -1486.6420 -1224.1674 -874.5256 -19.3513 62.2779 -159.8220 -19.2266 4.7158 -60.8662 -421.3901 -357.2225 -349.9438 -11.6444 -27.9272 43.9563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9962358 9.566E-9 2.382E-5 -4.1837162,-0.803932,4.9876482,0.0592427,-3.9789976,6.6459983 C01 [X(B1F3H18O9)] 1.012625 0.6619389 1.4476849 0.000004466 -0.000026589 -0.000038277 -0.000004607 0.000000048 -0.000002233 -0.000009622 0.000009578 0.000000128 0.000040233 -0.000002757 0.000030409 -0.000042584 -0.000009442 0.000047161 0.000004819 0.000006132 -0.000012653 -0.000005246 -0.000003477 -0.000005340 -0.000006281 0.000040272 -0.000036145 0.000008748 0.000004964 0.000034331 0.000010434 -0.000000928 -0.000015153 -0.000017194 -0.000011505 0.000022582 0.000019330 0.000000639 -0.000000130 -0.000025182 0.000014731 -0.000028075 -0.000004417 0.000008411 -0.000022293 0.000027927 -0.000006781 0.000020834 -0.000008855 -0.000006843 0.000012960 -0.000016008 0.000009646 -0.000006019 0.000001453 -0.000029150 -0.000002554 -0.000012543 0.000002696 -0.000008349 0.000025897 -0.000004737 0.000036407 -0.000013752 0.000011784 -0.000001003 -0.000001018 -0.000011930 -0.000020909 0.000032327 -0.000069525 0.000058618 -0.000000304 0.000054323 -0.000036685 -0.000015004 0.000027543 -0.000068174 -0.000023917 -0.000027174 -0.000018875 0.000043294 0.000034610 0.000045808 -0.000002740 -0.000003644 0.000005132 -0.000015528 0.000009407 -0.000026966 -0.000006170 -0.000024656 -0.000000982 0.000012044 0.000004352 0.000036443 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4639,-1.5836,.3575;-.2268,-.1915,.3023;-.3886,-1.9832,1.7323;-1.7688,-1.8486,-.1142;.5735,-2.209,-.4396;.4765,-3.1651,-.4796;-2.2938,1.1928,.4204;2.6836,.5232,-.4308;-2.783,.7931,-.3219;-1.8498,1.0709,-1.5409;.6917,.2066,2.8914;.2404,-.6258,2.643;-2.7012,-.1648,-.1767;.8727,.149,3.835;2.5641,1.1402,-1.2066;3.4435,1.4206,-1.4788;.3772,2.8183,-.8136;1.2355,2.3484,-.8549;.0262,2.6806,.0879;-.9508,2.1389,1.5807;-.3993,1.4697,2.0378;-1.2025,2.7846,2.2487;.6566,-.4271,-2.6085;.5976,-1.1788,-1.9836;1.4403,.0698,-2.3044;-1.1356,1.3453,-2.2218;-.5429,2.0237,-1.7122;-.5014,.552,-2.4098;2.6757,-.6052,.7883;2.1636,-.2568,1.5366;2.1189,-1.3171,.4233; Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization 9-agua-BF3/ CONF13 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4639,-1.5836,.3575;-.2268,-.1915,.3023;-.3886,-1.9832,1.7323;-1.7688,-1.8486,-.1142;.5735,-2.209,-.4396;.4765,-3.1651,-.4796;-2.2938,1.1928,.4204;2.6836,.5232,-.4308;-2.783,.7931,-.3219;-1.8498,1.0709,-1.5409;.6917,.2066,2.8914;.2404,-.6258,2.643;-2.7012,-.1648,-.1767;.8727,.149,3.835;2.5641,1.1402,-1.2066;3.4435,1.4206,-1.4788;.3772,2.8183,-.8136;1.2355,2.3484,-.8549;.0262,2.6806,.0879;-.9508,2.1389,1.5807;-.3993,1.4697,2.0378;-1.2025,2.7846,2.2487;.6566,-.4271,-2.6085;.5976,-1.1788,-1.9836;1.4403,.0698,-2.3044;-1.1356,1.3453,-2.2218;-.5429,2.0237,-1.7122;-.5014,.552,-2.4098;2.6757,-.6052,.7883;2.1636,-.2568,1.5366;2.1189,-1.3171,.4233; Optimization 9-agua-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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/9H2O/9-agua-BF3/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 9 10 11 11 11 15 15 15 17 17 17 19 20 20 23 23 23 26 26 29 29 2 3 4 5 12 13 6 24 9 15 29 10 13 26 12 14 21 16 18 25 18 19 27 20 21 22 24 25 28 27 28 30 31 1.4133 1.4336 1.4126 1.4501 1.7514 1.9258 0.9618 1.8562 0.9747 0.9985 1.6612 1.5601 0.9722 1.0242 0.9789 0.9625 1.8747 0.9623 1.83 1.901 0.9794 0.9772 1.5118 1.8646 0.9802 0.9626 0.9794 0.9765 1.5294 1.035 1.0329 0.9714 0.9746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 1 6 7 7 10 12 12 14 4 8 8 8 16 16 18 18 18 19 15 19 19 21 24 24 25 5 15 10 10 27 8 8 30 1 1 1 1 1 1 3 4 5 5 5 9 9 9 11 11 11 13 15 15 15 15 15 15 17 17 17 18 20 20 20 23 23 23 24 25 26 26 26 29 29 29 3 4 5 4 5 5 12 13 6 24 24 10 13 13 14 21 21 9 16 18 25 18 25 25 19 27 27 17 21 22 22 25 28 28 23 23 27 28 28 30 31 31 107.6483 109.07 106.4549 108.4528 111.6756 113.3538 107.546 107.1032 112.2969 103.1316 121.2217 102.8163 104.3597 103.9904 106.5375 100.899 126.5941 155.0985 106.8879 110.2149 99.8766 121.6975 122.7505 93.0685 106.6225 104.8419 104.8117 163.9806 106.07 119.8482 106.3462 103.8972 111.2768 103.9709 163.2448 160.1858 104.3367 110.0796 103.9723 108.9155 102.9451 104.4357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 15 9 3 17 11 17 23 15 9 3 17 11 17 23 8 10 12 19 21 27 28 8 10 12 19 21 27 28 29 26 11 20 20 26 26 29 26 11 20 20 26 26 2 1 7 1 1 1 1 2 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9649 172.9167 170.3478 180.1761 170.3277 182.1326 175.701 190.4667 195.5038 191.5527 181.4568 180.6711 168.1851 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 7 7 13 13 12 12 14 14 16 16 18 18 25 25 7 10 8 16 25 8 16 18 19 27 18 18 27 27 18 18 19 19 25 28 24 28 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 9 9 9 9 11 11 11 11 15 15 15 15 15 15 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 3 3 3 4 4 4 5 5 5 5 5 5 11 11 13 24 24 26 26 26 26 20 20 20 20 29 29 29 29 29 29 13 13 18 18 18 25 25 25 18 18 20 20 20 20 26 26 26 26 24 24 25 25 26 26 26 26 12 12 12 13 13 13 6 24 6 24 6 24 14 21 9 23 23 27 28 27 28 19 22 19 22 30 31 30 31 30 31 4 4 17 17 17 23 23 23 15 15 21 22 21 22 10 28 10 28 5 5 15 15 10 27 10 27 -10.0 -127.8789 106.5077 -13.761 103.2085 -132.1672 -178.4026 -46.2625 64.3672 -163.4926 -58.4947 73.6455 -177.4315 45.6357 36.4077 56.5676 -176.7784 -12.9483 95.6073 -120.6125 -12.0569 -104.3434 127.3759 134.9958 6.7151 122.8118 -128.0669 -13.9924 95.1289 -108.9738 0.1476 -70.8037 36.6397 -98.0927 135.6623 3.6073 65.6264 -176.8189 -45.5093 105.3657 -5.4346 -3.54 120.2859 104.2273 -131.9468 119.1962 5.9665 8.6856 -104.5441 45.4912 -65.8089 -67.3521 49.1844 -8.3307 100.9394 -117.9563 -8.6862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00048 0.00092 0.00101 0.00253 0.00290 0.00313 0.00356 0.00366 0.00389 0.00481 0.00565 0.00681 0.00740 0.00757 0.00800 0.00937 0.01041 0.01108 0.01193 0.01223 0.01339 0.01395 0.01423 0.01468 0.01603 0.01743 0.01750 0.01878 0.02037 0.02097 0.02189 0.02268 0.02375 0.02615 0.02854 0.02963 0.03193 0.03263 0.03371 0.03620 0.03876 0.04031 0.04333 0.04660 0.05080 0.05403 0.05666 0.05877 0.06166 0.06415 0.06489 0.06831 0.07829 0.08221 0.08573 0.09179 0.10170 0.10508 0.11903 0.14243 0.16573 0.17247 0.23152 0.26169 0.27110 0.29033 0.31724 0.32909 0.35404 0.38861 0.42770 0.45276 0.46215 0.46696 0.46904 0.47595 0.47926 0.48311 0.48694 0.49534 0.50042 0.53877 0.53909 0.53925 0.53978 0.81225 Angle between quadratic step and forces= 72.29 degrees. 1 2 3 0.00143593 0.00001616 0.00000000 0.00002046 0.00000273 0.00000273 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.67071 2.70920 2.66935 2.74031 3.30968 3.63914 1.81753 3.50778 1.84197 1.88681 3.13919 2.94821 1.83720 1.93554 1.84988 1.81886 3.54258 1.81841 3.45818 3.59239 1.85071 1.84661 2.85687 3.52355 1.85239 1.81896 1.85073 1.84538 2.89019 1.95587 1.95197 1.83562 1.84182 1.87882 1.90363 1.85799 1.89286 1.94911 1.97840 1.87703 1.86930 1.95995 1.79999 2.11572 1.79448 1.82142 1.81497 1.85943 1.76102 2.20948 2.70698 1.86555 1.92361 1.74318 2.12402 2.14240 1.62435 1.86091 1.82984 1.82931 2.86200 1.85127 2.09175 1.85609 1.81335 1.94215 1.81463 2.84916 2.79577 1.82102 1.92125 1.81466 1.90093 1.79673 1.82275 3.01527 3.10607 3.01797 2.97313 3.14467 2.97278 3.17881 3.06656 3.32427 3.41219 3.34323 3.16702 3.15330 2.93538 -0.17453 -2.23191 1.85891 -0.24018 1.80133 -2.30675 -3.11371 -0.80743 1.12342 -2.85348 -1.02092 1.28536 -3.09676 0.79649 0.63543 0.98729 -3.08536 -0.22599 1.66866 -2.10508 -0.21043 -1.82114 2.22313 2.35612 0.11720 2.14347 -2.23519 -0.24421 1.66031 -1.90195 0.00258 -1.23576 0.63948 -1.71204 2.36775 0.06296 1.14540 -3.08607 -0.79429 1.83898 -0.09485 -0.06178 2.09939 1.81911 -2.30291 2.08037 0.10413 0.15159 -1.82464 0.79397 -1.14858 -1.17552 0.85843 -0.14540 1.76173 -2.05873 -0.15160 -0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00018 -0.00030 -0.00012 -0.00126 0.00404 -0.00003 -0.00036 -0.00004 -0.00018 0.00057 0.00161 -0.00011 -0.00037 0.00004 -0.00005 -0.00191 -0.00003 -0.00169 0.00455 0.00014 0.00008 -0.00310 -0.00119 0.00001 -0.00005 -0.00008 -0.00023 0.00154 0.00091 -0.00039 -0.00002 -0.00007 -0.00013 0.00016 -0.00008 -0.00009 -0.00003 0.00016 0.00058 0.00015 0.00027 0.00072 -0.00079 -0.00019 0.00006 -0.00010 0.00013 0.00088 -0.00039 -0.00193 -0.00012 -0.00175 -0.00049 0.00000 0.00163 0.00045 0.00027 -0.00043 0.00012 0.00074 0.00091 0.00010 0.00018 0.00061 -0.00079 -0.00002 0.00357 -0.00438 -0.00007 0.00017 0.00022 0.00091 0.00141 -0.00017 0.00063 0.00029 -0.00061 0.00046 -0.00110 0.00113 0.00038 0.00053 0.00078 -0.00065 -0.00033 0.00091 -0.00003 -0.00013 -0.00047 -0.00054 -0.00067 0.00047 0.00035 0.00036 0.00218 0.00190 0.00240 0.00212 0.00242 0.00214 0.00011 0.00011 -0.00488 -0.00761 -0.00716 -0.00127 -0.00112 -0.00127 -0.00111 0.00110 0.00025 0.00019 -0.00067 -0.00323 -0.00242 -0.00121 -0.00039 -0.00149 -0.00068 0.00457 0.00435 -0.00199 0.00000 -0.00257 -0.00650 -0.00619 -0.00474 0.00374 0.00368 -0.00004 0.00107 -0.00025 0.00086 0.00091 0.00043 0.00057 0.00010 0.00909 0.00913 0.00672 0.00608 -0.00423 -0.00410 -0.00459 -0.00445 0.00005 0.00018 -0.00030 -0.00012 -0.00126 0.00404 -0.00003 -0.00036 -0.00004 -0.00018 0.00057 0.00161 -0.00010 -0.00037 0.00003 -0.00005 -0.00191 -0.00003 -0.00169 0.00455 0.00014 0.00008 -0.00310 -0.00119 0.00001 -0.00005 -0.00008 -0.00023 0.00154 0.00091 -0.00039 -0.00002 -0.00007 -0.00013 0.00016 -0.00008 -0.00009 -0.00003 0.00016 0.00059 0.00015 0.00027 0.00071 -0.00079 -0.00019 0.00006 -0.00010 0.00013 0.00088 -0.00039 -0.00193 -0.00012 -0.00175 -0.00048 0.00000 0.00163 0.00044 0.00026 -0.00043 0.00013 0.00074 0.00091 0.00010 0.00018 0.00062 -0.00080 -0.00003 0.00357 -0.00438 -0.00007 0.00017 0.00022 0.00091 0.00141 -0.00017 0.00063 0.00029 -0.00061 0.00046 -0.00110 0.00113 0.00037 0.00053 0.00078 -0.00065 -0.00033 0.00091 -0.00003 -0.00014 -0.00047 -0.00054 -0.00067 0.00047 0.00036 0.00037 0.00218 0.00190 0.00240 0.00212 0.00241 0.00214 0.00011 0.00011 -0.00488 -0.00761 -0.00716 -0.00127 -0.00112 -0.00127 -0.00111 0.00111 0.00025 0.00019 -0.00067 -0.00323 -0.00242 -0.00121 -0.00040 -0.00149 -0.00067 0.00457 0.00435 -0.00199 0.00000 -0.00256 -0.00650 -0.00619 -0.00474 0.00374 0.00368 -0.00004 0.00107 -0.00025 0.00086 0.00090 0.00043 0.00057 0.00010 0.00908 0.00913 0.00673 0.00608 -0.00423 -0.00410 -0.00459 -0.00446 2.67076 2.70939 2.66905 2.74019 3.30842 3.64318 1.81750 3.50742 1.84193 1.88663 3.13976 2.94982 1.83710 1.93517 1.84992 1.81880 3.54067 1.81838 3.45649 3.59693 1.85085 1.84668 2.85377 3.52236 1.85240 1.81892 1.85065 1.84515 2.89173 1.95678 1.95158 1.83560 1.84175 1.87869 1.90379 1.85790 1.89277 1.94908 1.97856 1.87762 1.86945 1.96022 1.80069 2.11493 1.79430 1.82148 1.81487 1.85956 1.76190 2.20909 2.70505 1.86542 1.92186 1.74269 2.12403 2.14403 1.62480 1.86118 1.82940 1.82943 2.86274 1.85218 2.09184 1.85627 1.81397 1.94135 1.81460 2.85273 2.79139 1.82095 1.92142 1.81488 1.90185 1.79814 1.82258 3.01590 3.10636 3.01735 2.97359 3.14357 2.97391 3.17919 3.06709 3.32505 3.41153 3.34289 3.16793 3.15328 2.93525 -0.17501 -2.23245 1.85824 -0.23970 1.80168 -2.30638 -3.11153 -0.80553 1.12582 -2.85136 -1.01851 1.28749 -3.09665 0.79661 0.63055 0.97968 -3.09253 -0.22726 1.66755 -2.10635 -0.21155 -1.82003 2.22338 2.35631 0.11653 2.14024 -2.23761 -0.24542 1.65992 -1.90344 0.00190 -1.23119 0.64383 -1.71403 2.36776 0.06040 1.13889 -3.09226 -0.79903 1.84272 -0.09117 -0.06182 2.10045 1.81886 -2.30205 2.08127 0.10456 0.15216 -1.82454 0.80305 -1.13945 -1.16879 0.86451 -0.14963 1.75762 -2.06332 -0.15606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.008074 0.001433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.689329e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1145.0114192386 31 31 31 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) -0.0373614905 0.000000 1.413277 0.000000 1.433650 2.298097 0.000000 1.412558 2.301559 2.309256 0.000000 1.450109 2.293731 2.386187 2.392094 0.000000 2.021432 3.154058 2.652915 2.628309 0.961795 0.000000 3.325770 2.490534 3.929073 3.132278 4.531345 5.241688 0.000000 3.868736 3.085194 4.516556 5.054606 3.452147 4.298445 5.093857 0.000000 3.389459 2.809523 4.202453 2.837258 4.504721 5.129923 0.974729 5.474356 0.000000 3.545591 2.761430 4.709201 3.250404 4.224102 4.947851 2.014636 4.699421 1.560128 0.000000 3.310733 2.775861 2.702907 4.394462 4.116402 4.772665 3.998929 3.886506 4.768932 5.181878 0.000000 2.576181 2.425990 1.751406 3.624071 3.481333 4.031646 3.830019 4.091117 4.465926 4.975199 0.978916 0.000000 2.702562 2.520486 3.507003 1.925750 3.869318 4.380786 1.537961 5.434476 0.972205 2.027945 4.589399 4.100710 0.000000 4.108689 3.715430 3.249368 5.154005 4.890998 5.454906 4.772348 4.649313 5.573013 6.096087 0.962497 1.555976 5.381861 0.000000 4.362912 3.440841 5.206868 5.375878 3.970878 4.839593 5.123424 0.998456 5.430948 4.427163 4.601260 4.830914 5.521499 5.409363 0.000000 5.259782 4.386547 6.048277 6.302141 4.742409 5.552404 6.047736 1.575140 6.364066 5.305229 5.305162 5.606793 6.478065 6.038369 0.962259 0.000000 4.632105 3.266364 5.488425 5.184046 5.045035 5.993511 3.361484 3.276229 3.785568 2.922746 4.543917 4.881453 4.333685 5.383313 2.784459 3.434829 0.000000 4.451886 3.150976 5.300421 5.214314 4.623945 5.578116 3.926563 2.368226 4.341848 3.409120 4.349506 4.698025 4.719462 5.192709 1.829988 2.474934 0.979353 0.000000 4.300766 2.891170 4.962566 4.876078 4.948316 5.890361 2.776095 3.461947 3.409181 2.960397 3.797778 4.184064 3.950270 4.600644 3.238764 3.964801 0.977182 1.568932 0.000000 3.948457 2.754852 4.162989 4.409248 5.030837 5.866345 2.011220 4.457103 2.964459 3.419587 2.854710 3.192293 3.385092 3.516579 4.595839 5.402454 2.821042 3.279688 1.864585 0.000000 3.485732 2.408572 3.466398 4.185386 4.540563 5.346538 2.506338 4.061292 3.421696 3.882055 1.874652 2.273007 3.588029 2.567492 4.406453 5.209193 3.248431 3.436940 2.334402 0.980242 0.000000 4.817004 3.687498 4.864245 5.231677 5.942829 6.757314 2.658527 5.234045 3.615593 4.209222 3.262941 3.723977 4.102137 3.710602 5.369431 6.110609 3.445938 3.970707 2.487913 0.962555 1.555148 0.000000 3.375013 3.051054 4.728299 3.758275 2.808250 3.472884 4.528060 3.123208 4.306797 3.109018 5.536447 5.271705 4.154184 6.472830 2.839091 3.529452 3.719229 3.333755 4.162442 5.168950 5.128472 6.112630 0.000000 2.602210 2.622916 3.927768 3.089153 1.856238 2.494296 4.445654 3.107935 4.251849 3.353677 5.068887 4.673126 3.895528 5.974468 3.138245 3.887240 4.170683 3.757961 4.417299 5.109697 4.917303 6.071356 0.979363 0.000000 3.666890 3.105245 4.884160 4.333064 3.069504 3.837065 4.757025 2.293881 4.721227 3.522807 5.251277 5.138120 4.661980 6.166102 1.901009 2.553228 3.302577 2.708345 3.813003 5.009293 4.919225 5.923306 0.976532 1.540186 0.000000 3.960189 3.091793 5.222293 3.878647 4.327901 5.096840 2.888944 4.297709 2.574609 1.024242 5.548053 5.426312 2.985594 6.492250 3.841994 4.639608 2.538003 2.914929 2.909917 3.888861 4.324576 4.697004 2.550135 3.071211 2.875626 0.000000 4.159696 3.010888 5.286195 4.364731 4.558720 5.429726 2.881654 3.782099 2.909529 1.626437 5.100915 5.157605 3.435851 6.024081 3.269581 4.038540 1.511790 2.000788 1.998928 3.320079 3.793405 4.086903 2.872105 3.410416 2.846374 1.035001 0.000000 3.495802 2.825598 4.857705 3.555104 3.558137 4.300978 3.410788 3.749915 3.102143 1.685970 5.444812 5.241009 3.215509 6.406891 3.345335 4.145300 2.907954 2.943093 3.323853 4.317958 4.542469 5.213279 1.529422 2.094123 2.003474 1.032938 1.629251 0.000000 3.316601 2.971762 3.489918 4.702476 2.915260 3.605059 5.297511 1.661189 5.743241 5.358614 3.003057 3.061151 5.480459 3.619654 2.653053 3.135794 4.423772 3.674027 4.278635 4.616224 3.914335 5.353839 3.955602 3.511465 3.398049 5.233683 4.850082 4.654141 0.000000 3.170867 2.690970 3.087435 4.552151 3.200716 3.920346 4.818215 2.179287 5.387465 5.228880 2.053485 2.249182 5.158431 2.667162 3.104384 3.680244 4.262732 3.656213 3.910907 3.929469 3.130557 4.592102 4.413830 3.961519 3.922128 5.251389 4.804218 4.830161 0.971368 0.000000 2.597345 2.604507 2.905951 3.960435 1.981970 2.632033 5.076490 2.105918 5.388530 5.030998 3.232645 2.988869 4.992036 3.916880 2.982115 3.587101 4.654537 3.981217 4.524691 4.765095 4.088253 5.584526 3.481698 2.850650 3.134382 4.967563 4.775604 4.287872 0.974649 1.538028 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4428,-.3681,-.9199;.384,-.265,.0105;2.6683,-.4299,-.1786;1.3006,-1.5691,-1.6497;1.3779,.8196,-1.7493;2.0532,.8238,-2.4342;-.5834,-2.4571,.6898;-.5982,2.6299,.4267;-.7983,-2.8053,-.1949;-1.815,-1.7561,-.7423;1.8558,.2708,2.3022;2.2941,-.0602,1.492;.0061,-2.6482,-.7178;2.5392,.3345,2.977;-1.5791,2.5501,.2581;-1.9576,3.4248,.3903;-2.5784,.1754,1.3142;-2.2487,1.0742,1.1079;-1.8717,-.2726,1.819;-.4761,-1.374,2.381;.3333,-.8218,2.3533;-.5028,-1.7717,3.2572;-1.4004,1.0023,-2.1153;-.4249,.9387,-2.175;-1.5496,1.6875,-1.4357;-2.468,-.9915,-.937;-2.6143,-.539,-.0177;-2.0025,-.2629,-1.5023;1.0573,2.5781,.5537;1.3002,1.9425,1.2469;1.3266,2.1458,-.2774; 0.5197838 0.4637491 0.4381715 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= 394 RedAO= T EigKep= 1.31D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99623582511 -1012.99623583 1 1.009874197300e+03 -4.692221955428e+03 1.524377464556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 880000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.25% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.44D+01 1.31D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.85D+00 2.32D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D-02 1.93D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.12D-04 1.09D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-07 3.37D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.92D-10 1.13D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-13 3.13D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.58D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.097 -0.627 92.922 0.483 -1.022 93.249 110.170 -1.239 109.700 -0.709 -0.229 113.198 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9894.500S Fri Mar 8 09:09:57 2024 -24.64552 -24.64128 -24.64049 -19.18066 -19.16257 -19.16075 -19.14969 -19.14073 -19.13861 -19.13461 -19.13327 -19.13059 -6.85519 -1.20030 -1.15553 -1.15456 -1.08829 -1.05432 -1.04519 -1.04273 -1.03080 -1.02852 -1.02162 -1.01965 -1.01025 -0.58714 -0.58639 -0.57442 -0.57250 -0.56792 -0.56337 -0.55436 -0.55045 -0.54453 -0.54134 -0.52753 -0.50368 -0.49626 -0.45748 -0.44888 -0.43837 -0.43726 -0.43237 -0.42013 -0.41543 -0.41076 -0.41055 -0.40159 -0.39497 -0.38661 -0.38341 -0.37139 -0.36289 -0.35867 -0.35419 -0.34752 -0.33746 -0.33674 -0.33389 -0.32979 -0.32790 -0.02319 0.00150 0.01284 0.01817 0.03933 0.05227 0.06996 0.07335 0.07770 0.09216 0.10269 0.11189 0.11866 0.12403 0.12935 0.13127 0.13796 0.14354 0.14775 0.15938 0.16317 0.16658 0.16965 0.17722 0.18319 0.19008 0.19265 0.19975 0.20505 0.20857 0.21010 0.21574 0.22088 0.22226 0.22584 0.22935 0.23807 0.24143 0.24677 0.25147 0.25812 0.26386 0.27115 0.27506 0.27872 0.28192 0.28623 0.29135 0.29472 0.29729 0.30259 0.31007 0.31373 0.32847 0.33316 0.33936 0.35805 0.36913 0.38560 0.39513 0.40075 0.41451 0.42021 0.42998 0.43927 0.44812 0.45553 0.45908 0.46965 0.47556 0.49891 0.50032 0.50955 0.51454 0.51906 0.53158 0.53775 0.55488 0.55633 0.56211 0.56749 0.57904 0.58298 0.58910 0.59585 0.60823 0.61508 0.62726 0.63209 0.64447 0.65273 0.65523 0.66406 0.67289 0.69346 0.78101 0.92569 0.92870 0.94368 0.96179 0.96684 0.98341 0.98678 0.99305 0.99985 1.00726 1.02230 1.02760 1.03298 1.03829 1.04534 1.05122 1.05492 1.05923 1.06463 1.06623 1.08348 1.09618 1.10143 1.11969 1.12077 1.12715 1.14233 1.14842 1.19928 1.21651 1.22769 1.24283 1.25106 1.26989 1.28440 1.29784 1.30542 1.30762 1.32024 1.32620 1.34606 1.35959 1.36104 1.37370 1.38147 1.39154 1.39639 1.40460 1.41223 1.41633 1.43599 1.45248 1.45763 1.48136 1.48646 1.50451 1.51223 1.52819 1.52980 1.53409 1.55527 1.56684 1.57287 1.58867 1.60035 1.60950 1.62212 1.62703 1.64490 1.66339 1.67724 1.68398 1.69965 1.70276 1.73028 1.74490 1.75879 1.76945 1.78675 1.79025 1.80513 1.82733 1.84944 1.87777 1.91914 1.96377 2.00612 2.01860 2.02866 2.03744 2.05970 2.13160 2.15012 2.17876 2.18965 2.19594 2.20382 2.21519 2.24776 2.27072 2.29170 2.30178 2.30904 2.33994 2.38048 2.40453 2.41396 2.43419 2.45517 2.46931 2.51154 2.51377 2.53989 2.62266 2.65592 2.66314 2.67476 2.68781 2.69592 2.71520 2.73752 2.75672 2.77529 2.79865 2.84050 2.85397 2.86782 2.94834 3.04824 3.05750 3.06202 3.07780 3.10005 3.10718 3.11127 3.11381 3.12828 3.12861 3.13655 3.14708 3.15153 3.16379 3.17479 3.18215 3.22951 3.28345 3.29033 3.29890 3.30429 3.31332 3.32471 3.34565 3.35252 3.36636 3.50096 3.51335 3.65503 3.66264 3.66602 3.69547 3.71271 3.73689 3.76772 3.79355 3.81151 3.81644 3.84513 3.85155 3.85820 3.87143 3.87893 3.88217 3.89389 3.89687 3.90724 3.91108 3.91937 3.92464 3.93700 3.94316 3.96992 3.97789 4.10403 4.22769 4.24785 4.36865 4.65360 4.70147 4.98149 4.99399 4.99806 5.00493 5.01814 5.02256 5.04713 5.10180 5.21558 5.30672 5.36913 5.38291 5.39974 5.42883 5.45408 5.46961 5.50090 5.56906 5.63742 5.64191 5.65418 5.66651 5.68451 5.69966 5.72437 5.73610 5.74870 6.34071 6.39006 6.41419 6.44190 6.51853 6.57855 6.61880 6.65730 6.70106 14.57155 49.88205 49.88703 49.89541 49.90720 49.91870 49.92801 49.94278 49.95125 49.98272 66.84543 66.85231 66.88584 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 29 30 31 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.736945 -0.364846 -0.360561 -0.366037 -0.728948 0.286090 0.346212 0.416451 -0.593216 0.513429 -0.635625 0.283490 0.282254 0.298254 -0.784875 0.307883 -0.642958 0.367643 0.358706 -0.721518 0.383874 0.306965 -0.609956 0.344181 0.329465 -0.741613 0.461703 0.486908 -0.603761 0.323784 0.319676 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 17 20 23 26 29 B F F F O O O O O O O O O 0.736945 -0.364846 -0.360561 -0.366037 -0.442857 0.035250 -0.053881 -0.060541 0.083392 -0.030679 0.063690 0.720428 0.039698 -0.00000 5.06416232e-01 7.48565790e-01 1.65606628e+00 9.20973244e+01 -6.26737733e-01 9.29218481e+01 4.83195211e-01 -1.02239663e+00 9.32492725e+01 -4.7090 -3.8382 -2.3731 -0.0010 -0.0009 0.0009 57.8296 61.9644 68.9037 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 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.8275 61.9639 68.9036 77.3497 84.1200 95.2726 100.8889 112.6706 119.9956 132.2786 137.1503 146.0925 162.7648 169.2831 178.2920 186.1236 199.3406 212.3467 222.4728 239.8360 299.6999 308.6899 313.1461 332.4999 345.7101 355.9025 364.9233 365.5499 374.1346 382.3652 420.3394 469.1944 487.8098 490.0572 496.8325 508.5174 535.5540 555.6116 584.4272 607.0441 629.6798 656.5069 690.5715 704.6168 723.6339 736.8195 755.8081 793.2296 808.9070 836.4405 847.3313 944.1875 960.0267 994.7848 1004.9345 1045.1198 1064.1114 1081.8641 1155.7997 1411.4911 1632.8605 1648.0190 1651.6641 1681.4983 1698.4961 1704.0547 1726.7472 1796.9464 1877.8800 2484.7730 2607.3799 2858.0462 3164.7780 3515.3134 3536.1047 3548.2899 3566.9000 3593.0990 3616.6706 3638.2895 3649.4723 3712.6681 3719.0172 3871.4132 3872.5881 3873.6714 3875.2406 9.9222 7.7388 6.9695 6.0768 7.0362 6.8363 6.8444 7.5809 6.3542 7.3301 6.3932 6.3633 5.1759 4.9163 5.9090 5.6121 6.0830 6.1484 5.6152 5.3239 2.5233 5.0157 4.6127 3.9610 1.1372 1.2591 1.8280 1.9967 1.1946 5.2630 1.5293 1.2981 1.2550 3.3181 2.1143 2.9509 1.6124 1.2816 1.0897 1.0615 1.0855 1.0666 1.0514 1.0524 1.1126 2.0445 1.6067 1.1751 1.1439 1.0713 1.1004 1.4657 1.2236 1.0981 6.8906 1.0554 1.2761 3.5318 2.0632 1.1071 1.0794 1.0794 1.0736 1.0708 1.0681 1.0723 1.0669 1.0313 1.0472 1.1169 1.1029 1.0320 1.0683 1.0630 1.0541 1.0589 1.0622 1.0702 1.0697 1.0565 1.0532 1.0765 1.0766 1.0656 1.0683 1.0660 1.0687 0.0195 0.0175 0.0195 0.0214 0.0293 0.0366 0.0410 0.0567 0.0539 0.0756 0.0709 0.0800 0.0808 0.0830 0.1107 0.1145 0.1424 0.1633 0.1637 0.1804 0.1335 0.2816 0.2665 0.2580 0.0801 0.0940 0.1434 0.1572 0.0985 0.4534 0.1592 0.1684 0.1759 0.4695 0.3075 0.4496 0.2725 0.2331 0.2193 0.2305 0.2536 0.2708 0.2954 0.3078 0.3433 0.6540 0.5408 0.4356 0.4410 0.4416 0.4655 0.7699 0.6644 0.6403 4.1000 0.6792 0.8514 2.4355 1.6239 1.2996 1.6957 1.7273 1.7256 1.7838 1.8155 1.8346 1.8742 1.9620 2.1758 4.0629 4.4178 4.9667 6.3043 7.7394 7.7654 7.8552 7.9625 8.1407 8.2439 8.2396 8.2645 8.7424 8.7733 9.4101 9.4397 9.4245 9.4562 0.9497 3.1519 0.3729 1.4422 1.8465 2.1754 0.4571 1.7850 0.9562 1.4420 4.5241 1.0340 1.4483 3.6719 2.2687 0.8110 12.0579 13.6034 10.6220 6.9107 46.8110 16.2653 38.4671 57.0758 13.2853 67.0358 40.9342 50.5191 13.0392 72.1991 8.9568 36.0521 96.4182 5.9836 22.1255 38.4228 92.6857 33.6227 11.9643 58.2798 51.7725 95.7464 170.3239 38.5198 163.9541 125.7733 108.3734 74.7444 88.0126 244.9446 28.5808 64.4152 262.5459 250.0575 383.8956 21.7265 92.8242 427.0128 239.0488 387.0253 35.8960 150.2880 112.8204 14.1401 8.9245 45.0474 69.7591 35.9401 116.5611 1791.5615 2260.4695 810.0975 1065.2014 467.8960 314.2382 683.5891 364.2415 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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 407 A 394 A 394 612 407 61 61 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3.061151 5.480459 3.619654 2.653053 3.135794 4.423772 3.674027 4.278635 4.616224 3.914335 5.353839 3.955602 3.511465 3.398049 5.233683 4.850082 4.654141 0.000000 3.170867 2.690970 3.087435 4.552151 3.200716 3.920346 4.818215 2.179287 5.387465 5.228880 2.053485 2.249182 5.158431 2.667162 3.104384 3.680244 4.262732 3.656213 3.910907 3.929469 3.130557 4.592102 4.413830 3.961519 3.922128 5.251389 4.804218 4.830161 0.971368 0.000000 2.597345 2.604507 2.905951 3.960435 1.981970 2.632033 5.076490 2.105918 5.388530 5.030998 3.232645 2.988869 4.992036 3.916880 2.982115 3.587101 4.654537 3.981217 4.524691 4.765095 4.088253 5.584526 3.481698 2.850650 3.134382 4.967563 4.775604 4.287872 0.974649 1.538028 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4428,-.3681,-.9199;.384,-.265,.0105;2.6683,-.4299,-.1786;1.3006,-1.5691,-1.6497;1.3779,.8196,-1.7493;2.0532,.8238,-2.4342;-.5834,-2.4571,.6898;-.5982,2.6299,.4267;-.7983,-2.8053,-.1949;-1.815,-1.7561,-.7423;1.8558,.2708,2.3022;2.2941,-.0602,1.492;.0061,-2.6482,-.7178;2.5392,.3345,2.977;-1.5791,2.5501,.2581;-1.9576,3.4248,.3903;-2.5784,.1754,1.3142;-2.2487,1.0742,1.1079;-1.8717,-.2726,1.819;-.4761,-1.374,2.381;.3333,-.8218,2.3533;-.5028,-1.7717,3.2572;-1.4004,1.0023,-2.1153;-.4249,.9387,-2.175;-1.5496,1.6875,-1.4357;-2.468,-.9915,-.937;-2.6143,-.539,-.0177;-2.0025,-.2629,-1.5023;1.0573,2.5781,.5537;1.3002,1.9425,1.2469;1.3266,2.1458,-.2774; 0.5197838 0.4637491 0.4381715 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= 394 RedAO= T EigKep= 1.31D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99623582507 -1012.99623582505 0.000000000029 -1012.99623583 2 1.009874202121e+03 -4.692221959516e+03 1.524377463822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT158.700S Fri Mar 8 09:10:17 2024 -24.64552 -24.64128 -24.64049 -19.18067 -19.16257 -19.16075 -19.14968 -19.14073 -19.13861 -19.13462 -19.13327 -19.13059 -6.85519 -1.20030 -1.15553 -1.15456 -1.08829 -1.05432 -1.04519 -1.04273 -1.03080 -1.02852 -1.02162 -1.01965 -1.01025 -0.58714 -0.58639 -0.57442 -0.57250 -0.56792 -0.56337 -0.55436 -0.55045 -0.54453 -0.54134 -0.52753 -0.50368 -0.49627 -0.45748 -0.44888 -0.43837 -0.43726 -0.43237 -0.42013 -0.41543 -0.41076 -0.41055 -0.40159 -0.39497 -0.38661 -0.38341 -0.37139 -0.36289 -0.35867 -0.35419 -0.34752 -0.33746 -0.33674 -0.33389 -0.32979 -0.32790 -0.02319 0.00150 0.01284 0.01817 0.03933 0.05227 0.06996 0.07335 0.07770 0.09216 0.10269 0.11189 0.11866 0.12403 0.12935 0.13127 0.13796 0.14354 0.14775 0.15938 0.16317 0.16658 0.16965 0.17722 0.18319 0.19008 0.19265 0.19975 0.20505 0.20857 0.21010 0.21574 0.22088 0.22226 0.22584 0.22935 0.23807 0.24143 0.24677 0.25147 0.25812 0.26386 0.27115 0.27506 0.27872 0.28192 0.28623 0.29135 0.29472 0.29729 0.30259 0.31007 0.31373 0.32847 0.33316 0.33936 0.35805 0.36913 0.38560 0.39513 0.40075 0.41451 0.42021 0.42998 0.43927 0.44812 0.45553 0.45908 0.46965 0.47556 0.49891 0.50032 0.50955 0.51454 0.51906 0.53158 0.53775 0.55488 0.55633 0.56211 0.56749 0.57904 0.58298 0.58910 0.59585 0.60823 0.61508 0.62726 0.63209 0.64447 0.65273 0.65523 0.66406 0.67289 0.69346 0.78101 0.92569 0.92870 0.94368 0.96179 0.96684 0.98341 0.98678 0.99305 0.99985 1.00726 1.02230 1.02760 1.03298 1.03829 1.04534 1.05122 1.05492 1.05923 1.06463 1.06623 1.08348 1.09618 1.10143 1.11969 1.12077 1.12715 1.14233 1.14842 1.19928 1.21651 1.22769 1.24283 1.25106 1.26989 1.28440 1.29784 1.30542 1.30762 1.32024 1.32620 1.34606 1.35959 1.36104 1.37370 1.38147 1.39154 1.39639 1.40460 1.41223 1.41633 1.43599 1.45248 1.45763 1.48136 1.48646 1.50451 1.51223 1.52819 1.52980 1.53409 1.55527 1.56684 1.57287 1.58867 1.60035 1.60950 1.62212 1.62703 1.64490 1.66339 1.67724 1.68398 1.69965 1.70276 1.73028 1.74490 1.75879 1.76945 1.78675 1.79025 1.80513 1.82733 1.84944 1.87777 1.91914 1.96377 2.00612 2.01860 2.02866 2.03744 2.05970 2.13160 2.15012 2.17876 2.18965 2.19594 2.20382 2.21519 2.24776 2.27072 2.29170 2.30178 2.30904 2.33994 2.38048 2.40453 2.41396 2.43419 2.45517 2.46931 2.51154 2.51377 2.53989 2.62266 2.65592 2.66314 2.67476 2.68781 2.69592 2.71520 2.73752 2.75672 2.77529 2.79865 2.84050 2.85397 2.86782 2.94834 3.04824 3.05750 3.06203 3.07780 3.10005 3.10718 3.11127 3.11381 3.12828 3.12861 3.13655 3.14708 3.15153 3.16379 3.17479 3.18215 3.22951 3.28345 3.29033 3.29890 3.30429 3.31332 3.32471 3.34565 3.35252 3.36636 3.50096 3.51335 3.65503 3.66264 3.66602 3.69547 3.71271 3.73689 3.76772 3.79355 3.81151 3.81644 3.84513 3.85155 3.85820 3.87143 3.87893 3.88217 3.89389 3.89687 3.90724 3.91108 3.91937 3.92464 3.93700 3.94316 3.96992 3.97789 4.10403 4.22769 4.24785 4.36865 4.65360 4.70147 4.98149 4.99399 4.99806 5.00493 5.01814 5.02256 5.04713 5.10180 5.21558 5.30672 5.36913 5.38291 5.39974 5.42883 5.45408 5.46961 5.50090 5.56906 5.63742 5.64191 5.65418 5.66651 5.68451 5.69966 5.72437 5.73610 5.74870 6.34071 6.39006 6.41419 6.44190 6.51853 6.57855 6.61880 6.65730 6.70106 14.57155 49.88205 49.88703 49.89541 49.90720 49.91870 49.92801 49.94278 49.95125 49.98272 66.84543 66.85231 66.88584 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 29 30 31 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.736945 -0.364846 -0.360561 -0.366037 -0.728948 0.286090 0.346212 0.416451 -0.593216 0.513429 -0.635625 0.283490 0.282254 0.298254 -0.784874 0.307882 -0.642958 0.367644 0.358706 -0.721518 0.383874 0.306965 -0.609956 0.344181 0.329465 -0.741613 0.461704 0.486908 -0.603761 0.323784 0.319676 -0.00000 1.2872 1.9027 4.2093 4.7953 -85.1030 -82.4008 -68.2406 -4.1169 2.4465 -6.5205 -6.5215 -3.8193 10.3409 -4.1169 2.4465 -6.5205 38.0590 31.8052 59.4143 -23.9316 20.1426 13.2392 44.3897 -16.3411 14.5454 -8.3234 -1486.6420 -1224.1673 -874.5256 -19.3513 62.2779 -159.8221 -19.2266 4.7158 -60.8662 -421.3901 -357.2225 -349.9438 -11.6444 -27.9272 43.9563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 08-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9962358 RMSD=4.392e-09 Dipole=1.0126251,0.6619389,1.4476848 Quadrupole=-4.1837157,-0.8039329,4.9876486,0.0592423,-3.9789964,6.6459961 PG=C01 [X(B1F3H18O9)] 0 -0.4639299944 -1.5836392119 0.3575343719 0 -0.2267566211 -0.1914995229 0.3023231354 0 -0.388591317 -1.9831949667 1.7323180812 0 -1.7687621433 -1.8485728867 -0.1142110635 0 0.5735292285 -2.2089972075 -0.4395991223 0 0.4765354277 -3.1650510792 -0.4796331445 0 -2.2937950146 1.1927590393 0.4203988213 0 2.6836098304 0.5231816088 -0.4307658078 0 -2.7830064498 0.7930570099 -0.3218995964 0 -1.8498388956 1.0708507483 -1.5409269105 0 0.6916714217 0.2066069689 2.8914162895 0 0.2403953124 -0.6257966114 2.6429605247 0 -2.7011586586 -0.1647545175 -0.1767065455 0 0.8726754546 0.1490310975 3.8349858417 0 2.5641391222 1.1401856138 -1.2066181041 0 3.4434843443 1.4205938621 -1.4787670508 0 0.3772213225 2.8183237889 -0.8136119614 0 1.2354930519 2.3484342114 -0.854920057 0 0.0262296698 2.6805875318 0.087896579 0 -0.9508407968 2.1388642025 1.5807276475 0 -0.3993115748 1.4697002947 2.0377940325 0 -1.202457874 2.7845941689 2.2487343741 0 0.656615593 -0.42711512 -2.6085303201 0 0.5976422398 -1.1788314452 -1.9835535249 0 1.4403225487 0.0698110082 -2.3044206966 0 -1.1356165268 1.3453270107 -2.2218241323 0 -0.5429364555 2.0237268169 -1.7121860053 0 -0.5014046166 0.5519864729 -2.4098345143 0 2.6756572214 -0.6052406889 0.7883108697 0 2.163568665 -0.2568051953 1.5365848704 0 2.1188611112 -1.317063995 0.4233094501 Gaussian 16 8-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4639,-1.5836,.3575;-.2268,-.1915,.3023;-.3886,-1.9832,1.7323;-1.7688,-1.8486,-.1142;.5735,-2.209,-.4396;.4765,-3.1651,-.4796;-2.2938,1.1928,.4204;2.6836,.5232,-.4308;-2.783,.7931,-.3219;-1.8498,1.0709,-1.5409;.6917,.2066,2.8914;.2404,-.6258,2.643;-2.7012,-.1648,-.1767;.8727,.149,3.835;2.5641,1.1402,-1.2066;3.4435,1.4206,-1.4788;.3772,2.8183,-.8136;1.2355,2.3484,-.8549;.0262,2.6806,.0879;-.9508,2.1389,1.5807;-.3993,1.4697,2.0378;-1.2025,2.7846,2.2487;.6566,-.4271,-2.6085;.5976,-1.1788,-1.9836;1.4403,.0698,-2.3044;-1.1356,1.3453,-2.2218;-.5429,2.0237,-1.7122;-.5014,.552,-2.4098;2.6757,-.6052,.7883;2.1636,-.2568,1.5366;2.1189,-1.3171,.4233; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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 407 A 394 A 394 612 407 61 61 1145.0114192386 31 31 31 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) -0.0373614905 0.000000 1.413277 0.000000 1.433650 2.298097 0.000000 1.412558 2.301559 2.309256 0.000000 1.450109 2.293731 2.386187 2.392094 0.000000 2.021432 3.154058 2.652915 2.628309 0.961795 0.000000 3.325770 2.490534 3.929073 3.132278 4.531345 5.241688 0.000000 3.868736 3.085194 4.516556 5.054606 3.452147 4.298445 5.093857 0.000000 3.389459 2.809523 4.202453 2.837258 4.504721 5.129923 0.974729 5.474356 0.000000 3.545591 2.761430 4.709201 3.250404 4.224102 4.947851 2.014636 4.699421 1.560128 0.000000 3.310733 2.775861 2.702907 4.394462 4.116402 4.772665 3.998929 3.886506 4.768932 5.181878 0.000000 2.576181 2.425990 1.751406 3.624071 3.481333 4.031646 3.830019 4.091117 4.465926 4.975199 0.978916 0.000000 2.702562 2.520486 3.507003 1.925750 3.869318 4.380786 1.537961 5.434476 0.972205 2.027945 4.589399 4.100710 0.000000 4.108689 3.715430 3.249368 5.154005 4.890998 5.454906 4.772348 4.649313 5.573013 6.096087 0.962497 1.555976 5.381861 0.000000 4.362912 3.440841 5.206868 5.375878 3.970878 4.839593 5.123424 0.998456 5.430948 4.427163 4.601260 4.830914 5.521499 5.409363 0.000000 5.259782 4.386547 6.048277 6.302141 4.742409 5.552404 6.047736 1.575140 6.364066 5.305229 5.305162 5.606793 6.478065 6.038369 0.962259 0.000000 4.632105 3.266364 5.488425 5.184046 5.045035 5.993511 3.361484 3.276229 3.785568 2.922746 4.543917 4.881453 4.333685 5.383313 2.784459 3.434829 0.000000 4.451886 3.150976 5.300421 5.214314 4.623945 5.578116 3.926563 2.368226 4.341848 3.409120 4.349506 4.698025 4.719462 5.192709 1.829988 2.474934 0.979353 0.000000 4.300766 2.891170 4.962566 4.876078 4.948316 5.890361 2.776095 3.461947 3.409181 2.960397 3.797778 4.184064 3.950270 4.600644 3.238764 3.964801 0.977182 1.568932 0.000000 3.948457 2.754852 4.162989 4.409248 5.030837 5.866345 2.011220 4.457103 2.964459 3.419587 2.854710 3.192293 3.385092 3.516579 4.595839 5.402454 2.821042 3.279688 1.864585 0.000000 3.485732 2.408572 3.466398 4.185386 4.540563 5.346538 2.506338 4.061292 3.421696 3.882055 1.874652 2.273007 3.588029 2.567492 4.406453 5.209193 3.248431 3.436940 2.334402 0.980242 0.000000 4.817004 3.687498 4.864245 5.231677 5.942829 6.757314 2.658527 5.234045 3.615593 4.209222 3.262941 3.723977 4.102137 3.710602 5.369431 6.110609 3.445938 3.970707 2.487913 0.962555 1.555148 0.000000 3.375013 3.051054 4.728299 3.758275 2.808250 3.472884 4.528060 3.123208 4.306797 3.109018 5.536447 5.271705 4.154184 6.472830 2.839091 3.529452 3.719229 3.333755 4.162442 5.168950 5.128472 6.112630 0.000000 2.602210 2.622916 3.927768 3.089153 1.856238 2.494296 4.445654 3.107935 4.251849 3.353677 5.068887 4.673126 3.895528 5.974468 3.138245 3.887240 4.170683 3.757961 4.417299 5.109697 4.917303 6.071356 0.979363 0.000000 3.666890 3.105245 4.884160 4.333064 3.069504 3.837065 4.757025 2.293881 4.721227 3.522807 5.251277 5.138120 4.661980 6.166102 1.901009 2.553228 3.302577 2.708345 3.813003 5.009293 4.919225 5.923306 0.976532 1.540186 0.000000 3.960189 3.091793 5.222293 3.878647 4.327901 5.096840 2.888944 4.297709 2.574609 1.024242 5.548053 5.426312 2.985594 6.492250 3.841994 4.639608 2.538003 2.914929 2.909917 3.888861 4.324576 4.697004 2.550135 3.071211 2.875626 0.000000 4.159696 3.010888 5.286195 4.364731 4.558720 5.429726 2.881654 3.782099 2.909529 1.626437 5.100915 5.157605 3.435851 6.024081 3.269581 4.038540 1.511790 2.000788 1.998928 3.320079 3.793405 4.086903 2.872105 3.410416 2.846374 1.035001 0.000000 3.495802 2.825598 4.857705 3.555104 3.558137 4.300978 3.410788 3.749915 3.102143 1.685970 5.444812 5.241009 3.215509 6.406891 3.345335 4.145300 2.907954 2.943093 3.323853 4.317958 4.542469 5.213279 1.529422 2.094123 2.003474 1.032938 1.629251 0.000000 3.316601 2.971762 3.489918 4.702476 2.915260 3.605059 5.297511 1.661189 5.743241 5.358614 3.003057 3.061151 5.480459 3.619654 2.653053 3.135794 4.423772 3.674027 4.278635 4.616224 3.914335 5.353839 3.955602 3.511465 3.398049 5.233683 4.850082 4.654141 0.000000 3.170867 2.690970 3.087435 4.552151 3.200716 3.920346 4.818215 2.179287 5.387465 5.228880 2.053485 2.249182 5.158431 2.667162 3.104384 3.680244 4.262732 3.656213 3.910907 3.929469 3.130557 4.592102 4.413830 3.961519 3.922128 5.251389 4.804218 4.830161 0.971368 0.000000 2.597345 2.604507 2.905951 3.960435 1.981970 2.632033 5.076490 2.105918 5.388530 5.030998 3.232645 2.988869 4.992036 3.916880 2.982115 3.587101 4.654537 3.981217 4.524691 4.765095 4.088253 5.584526 3.481698 2.850650 3.134382 4.967563 4.775604 4.287872 0.974649 1.538028 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4428,-.3681,-.9199;.384,-.265,.0105;2.6683,-.4299,-.1786;1.3006,-1.5691,-1.6497;1.3779,.8196,-1.7493;2.0532,.8238,-2.4342;-.5834,-2.4571,.6898;-.5982,2.6299,.4267;-.7983,-2.8053,-.1949;-1.815,-1.7561,-.7423;1.8558,.2708,2.3022;2.2941,-.0602,1.492;.0061,-2.6482,-.7178;2.5392,.3345,2.977;-1.5791,2.5501,.2581;-1.9576,3.4248,.3903;-2.5784,.1754,1.3142;-2.2487,1.0742,1.1079;-1.8717,-.2726,1.819;-.4761,-1.374,2.381;.3333,-.8218,2.3533;-.5028,-1.7717,3.2572;-1.4004,1.0023,-2.1153;-.4249,.9387,-2.175;-1.5496,1.6875,-1.4357;-2.468,-.9915,-.937;-2.6143,-.539,-.0177;-2.0025,-.2629,-1.5023;1.0573,2.5781,.5537;1.3002,1.9425,1.2469;1.3266,2.1458,-.2774; 0.5197838 0.4637491 0.4381715 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= 394 RedAO= T EigKep= 1.31D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99623582508 -1012.99623582504 0.000000000035 -1012.99623583 2 1.009874202121e+03 -4.692221959516e+03 1.524377463822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT6673.200S Fri Mar 8 09:26:10 2024 -24.64552 -24.64128 -24.64049 -19.18067 -19.16257 -19.16075 -19.14968 -19.14073 -19.13861 -19.13462 -19.13327 -19.13059 -6.85519 -1.20030 -1.15553 -1.15456 -1.08829 -1.05432 -1.04519 -1.04273 -1.03080 -1.02852 -1.02162 -1.01965 -1.01025 -0.58714 -0.58639 -0.57442 -0.57250 -0.56792 -0.56337 -0.55436 -0.55045 -0.54453 -0.54134 -0.52753 -0.50368 -0.49627 -0.45748 -0.44888 -0.43837 -0.43726 -0.43237 -0.42013 -0.41543 -0.41076 -0.41055 -0.40159 -0.39497 -0.38661 -0.38341 -0.37139 -0.36289 -0.35867 -0.35419 -0.34752 -0.33746 -0.33674 -0.33389 -0.32979 -0.32790 -0.02319 0.00150 0.01284 0.01817 0.03933 0.05227 0.06996 0.07335 0.07770 0.09216 0.10269 0.11189 0.11866 0.12403 0.12935 0.13127 0.13796 0.14354 0.14775 0.15938 0.16317 0.16658 0.16965 0.17722 0.18319 0.19008 0.19265 0.19975 0.20505 0.20857 0.21010 0.21574 0.22088 0.22226 0.22584 0.22935 0.23807 0.24143 0.24677 0.25147 0.25812 0.26386 0.27115 0.27506 0.27872 0.28192 0.28623 0.29135 0.29472 0.29729 0.30259 0.31007 0.31373 0.32847 0.33316 0.33936 0.35805 0.36913 0.38560 0.39513 0.40075 0.41451 0.42021 0.42998 0.43927 0.44812 0.45553 0.45908 0.46965 0.47556 0.49891 0.50032 0.50955 0.51454 0.51906 0.53158 0.53775 0.55488 0.55633 0.56211 0.56749 0.57904 0.58298 0.58910 0.59585 0.60823 0.61508 0.62726 0.63209 0.64447 0.65273 0.65523 0.66406 0.67289 0.69346 0.78101 0.92569 0.92870 0.94368 0.96179 0.96684 0.98341 0.98678 0.99305 0.99985 1.00726 1.02230 1.02760 1.03298 1.03829 1.04534 1.05122 1.05492 1.05923 1.06463 1.06623 1.08348 1.09618 1.10143 1.11969 1.12077 1.12715 1.14233 1.14842 1.19928 1.21651 1.22769 1.24283 1.25106 1.26989 1.28440 1.29784 1.30542 1.30762 1.32024 1.32620 1.34606 1.35959 1.36104 1.37370 1.38147 1.39154 1.39639 1.40460 1.41223 1.41633 1.43599 1.45248 1.45763 1.48136 1.48646 1.50451 1.51223 1.52819 1.52980 1.53409 1.55527 1.56684 1.57287 1.58867 1.60035 1.60950 1.62212 1.62703 1.64490 1.66339 1.67724 1.68398 1.69965 1.70276 1.73028 1.74490 1.75879 1.76945 1.78675 1.79025 1.80513 1.82733 1.84944 1.87777 1.91914 1.96377 2.00612 2.01860 2.02866 2.03744 2.05970 2.13160 2.15012 2.17876 2.18965 2.19594 2.20382 2.21519 2.24776 2.27072 2.29170 2.30178 2.30904 2.33994 2.38048 2.40453 2.41396 2.43419 2.45517 2.46931 2.51154 2.51377 2.53989 2.62266 2.65592 2.66314 2.67476 2.68781 2.69592 2.71520 2.73752 2.75672 2.77529 2.79865 2.84050 2.85397 2.86782 2.94834 3.04824 3.05750 3.06203 3.07780 3.10005 3.10718 3.11127 3.11381 3.12828 3.12861 3.13655 3.14708 3.15153 3.16379 3.17479 3.18215 3.22951 3.28345 3.29033 3.29890 3.30429 3.31332 3.32471 3.34565 3.35252 3.36636 3.50096 3.51335 3.65503 3.66264 3.66602 3.69547 3.71271 3.73689 3.76772 3.79355 3.81151 3.81644 3.84513 3.85155 3.85820 3.87143 3.87893 3.88217 3.89389 3.89687 3.90724 3.91108 3.91937 3.92464 3.93700 3.94316 3.96992 3.97789 4.10403 4.22769 4.24785 4.36865 4.65360 4.70147 4.98149 4.99399 4.99806 5.00493 5.01814 5.02256 5.04713 5.10180 5.21558 5.30672 5.36913 5.38291 5.39974 5.42883 5.45408 5.46961 5.50090 5.56906 5.63742 5.64191 5.65418 5.66651 5.68451 5.69966 5.72437 5.73610 5.74870 6.34071 6.39006 6.41419 6.44190 6.51853 6.57855 6.61880 6.65730 6.70106 14.57155 49.88205 49.88703 49.89541 49.90720 49.91870 49.92801 49.94278 49.95125 49.98272 66.84543 66.85231 66.88584 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 29 30 31 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.736945 -0.364846 -0.360561 -0.366037 -0.728948 0.286090 0.346212 0.416451 -0.593216 0.513429 -0.635625 0.283490 0.282254 0.298254 -0.784874 0.307882 -0.642958 0.367644 0.358706 -0.721518 0.383874 0.306965 -0.609956 0.344181 0.329465 -0.741613 0.461704 0.486908 -0.603761 0.323784 0.319676 -0.00000 1.2872 1.9027 4.2093 4.7953 -85.1030 -82.4008 -68.2406 -4.1169 2.4465 -6.5205 -6.5215 -3.8193 10.3409 -4.1169 2.4465 -6.5205 38.0590 31.8052 59.4143 -23.9316 20.1426 13.2392 44.3897 -16.3411 14.5454 -8.3234 -1486.6420 -1224.1673 -874.5256 -19.3513 62.2779 -159.8221 -19.2266 4.7158 -60.8662 -421.3901 -357.2225 -349.9438 -11.6444 -27.9272 43.9563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 08-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9962358 RMSD=4.392e-09 Dipole=1.0126251,0.6619389,1.4476848 Quadrupole=-4.1837157,-0.8039329,4.9876486,0.0592423,-3.9789964,6.6459961 PG=C01 [X(B1F3H18O9)] 0 -0.4639299944 -1.5836392119 0.3575343719 0 -0.2267566211 -0.1914995229 0.3023231354 0 -0.388591317 -1.9831949667 1.7323180812 0 -1.7687621433 -1.8485728867 -0.1142110635 0 0.5735292285 -2.2089972075 -0.4395991223 0 0.4765354277 -3.1650510792 -0.4796331445 0 -2.2937950146 1.1927590393 0.4203988213 0 2.6836098304 0.5231816088 -0.4307658078 0 -2.7830064498 0.7930570099 -0.3218995964 0 -1.8498388956 1.0708507483 -1.5409269105 0 0.6916714217 0.2066069689 2.8914162895 0 0.2403953124 -0.6257966114 2.6429605247 0 -2.7011586586 -0.1647545175 -0.1767065455 0 0.8726754546 0.1490310975 3.8349858417 0 2.5641391222 1.1401856138 -1.2066181041 0 3.4434843443 1.4205938621 -1.4787670508 0 0.3772213225 2.8183237889 -0.8136119614 0 1.2354930519 2.3484342114 -0.854920057 0 0.0262296698 2.6805875318 0.087896579 0 -0.9508407968 2.1388642025 1.5807276475 0 -0.3993115748 1.4697002947 2.0377940325 0 -1.202457874 2.7845941689 2.2487343741 0 0.656615593 -0.42711512 -2.6085303201 0 0.5976422398 -1.1788314452 -1.9835535249 0 1.4403225487 0.0698110082 -2.3044206966 0 -1.1356165268 1.3453270107 -2.2218241323 0 -0.5429364555 2.0237268169 -1.7121860053 0 -0.5014046166 0.5519864729 -2.4098345143 0 2.6756572214 -0.6052406889 0.7883108697 0 2.163568665 -0.2568051953 1.5365848704 0 2.1188611112 -1.317063995 0.4233094501 Gaussian 16 8-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4639,-1.5836,.3575;-.2268,-.1915,.3023;-.3886,-1.9832,1.7323;-1.7688,-1.8486,-.1142;.5735,-2.209,-.4396;.4765,-3.1651,-.4796;-2.2938,1.1928,.4204;2.6836,.5232,-.4308;-2.783,.7931,-.3219;-1.8498,1.0709,-1.5409;.6917,.2066,2.8914;.2404,-.6258,2.643;-2.7012,-.1648,-.1767;.8727,.149,3.835;2.5641,1.1402,-1.2066;3.4435,1.4206,-1.4788;.3772,2.8183,-.8136;1.2355,2.3484,-.8549;.0262,2.6806,.0879;-.9508,2.1389,1.5807;-.3993,1.4697,2.0378;-1.2025,2.7846,2.2487;.6566,-.4271,-2.6085;.5976,-1.1788,-1.9836;1.4403,.0698,-2.3044;-1.1356,1.3453,-2.2218;-.5429,2.0237,-1.7122;-.5014,.552,-2.4098;2.6757,-.6052,.7883;2.1636,-.2568,1.5366;2.1189,-1.3171,.4233; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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 747 A 669 A 669 952 747 61 61 1145.0114192386 31 31 31 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) -0.0373614905 0.000000 1.413277 0.000000 1.433650 2.298097 0.000000 1.412558 2.301559 2.309256 0.000000 1.450109 2.293731 2.386187 2.392094 0.000000 2.021432 3.154058 2.652915 2.628309 0.961795 0.000000 3.325770 2.490534 3.929073 3.132278 4.531345 5.241688 0.000000 3.868736 3.085194 4.516556 5.054606 3.452147 4.298445 5.093857 0.000000 3.389459 2.809523 4.202453 2.837258 4.504721 5.129923 0.974729 5.474356 0.000000 3.545591 2.761430 4.709201 3.250404 4.224102 4.947851 2.014636 4.699421 1.560128 0.000000 3.310733 2.775861 2.702907 4.394462 4.116402 4.772665 3.998929 3.886506 4.768932 5.181878 0.000000 2.576181 2.425990 1.751406 3.624071 3.481333 4.031646 3.830019 4.091117 4.465926 4.975199 0.978916 0.000000 2.702562 2.520486 3.507003 1.925750 3.869318 4.380786 1.537961 5.434476 0.972205 2.027945 4.589399 4.100710 0.000000 4.108689 3.715430 3.249368 5.154005 4.890998 5.454906 4.772348 4.649313 5.573013 6.096087 0.962497 1.555976 5.381861 0.000000 4.362912 3.440841 5.206868 5.375878 3.970878 4.839593 5.123424 0.998456 5.430948 4.427163 4.601260 4.830914 5.521499 5.409363 0.000000 5.259782 4.386547 6.048277 6.302141 4.742409 5.552404 6.047736 1.575140 6.364066 5.305229 5.305162 5.606793 6.478065 6.038369 0.962259 0.000000 4.632105 3.266364 5.488425 5.184046 5.045035 5.993511 3.361484 3.276229 3.785568 2.922746 4.543917 4.881453 4.333685 5.383313 2.784459 3.434829 0.000000 4.451886 3.150976 5.300421 5.214314 4.623945 5.578116 3.926563 2.368226 4.341848 3.409120 4.349506 4.698025 4.719462 5.192709 1.829988 2.474934 0.979353 0.000000 4.300766 2.891170 4.962566 4.876078 4.948316 5.890361 2.776095 3.461947 3.409181 2.960397 3.797778 4.184064 3.950270 4.600644 3.238764 3.964801 0.977182 1.568932 0.000000 3.948457 2.754852 4.162989 4.409248 5.030837 5.866345 2.011220 4.457103 2.964459 3.419587 2.854710 3.192293 3.385092 3.516579 4.595839 5.402454 2.821042 3.279688 1.864585 0.000000 3.485732 2.408572 3.466398 4.185386 4.540563 5.346538 2.506338 4.061292 3.421696 3.882055 1.874652 2.273007 3.588029 2.567492 4.406453 5.209193 3.248431 3.436940 2.334402 0.980242 0.000000 4.817004 3.687498 4.864245 5.231677 5.942829 6.757314 2.658527 5.234045 3.615593 4.209222 3.262941 3.723977 4.102137 3.710602 5.369431 6.110609 3.445938 3.970707 2.487913 0.962555 1.555148 0.000000 3.375013 3.051054 4.728299 3.758275 2.808250 3.472884 4.528060 3.123208 4.306797 3.109018 5.536447 5.271705 4.154184 6.472830 2.839091 3.529452 3.719229 3.333755 4.162442 5.168950 5.128472 6.112630 0.000000 2.602210 2.622916 3.927768 3.089153 1.856238 2.494296 4.445654 3.107935 4.251849 3.353677 5.068887 4.673126 3.895528 5.974468 3.138245 3.887240 4.170683 3.757961 4.417299 5.109697 4.917303 6.071356 0.979363 0.000000 3.666890 3.105245 4.884160 4.333064 3.069504 3.837065 4.757025 2.293881 4.721227 3.522807 5.251277 5.138120 4.661980 6.166102 1.901009 2.553228 3.302577 2.708345 3.813003 5.009293 4.919225 5.923306 0.976532 1.540186 0.000000 3.960189 3.091793 5.222293 3.878647 4.327901 5.096840 2.888944 4.297709 2.574609 1.024242 5.548053 5.426312 2.985594 6.492250 3.841994 4.639608 2.538003 2.914929 2.909917 3.888861 4.324576 4.697004 2.550135 3.071211 2.875626 0.000000 4.159696 3.010888 5.286195 4.364731 4.558720 5.429726 2.881654 3.782099 2.909529 1.626437 5.100915 5.157605 3.435851 6.024081 3.269581 4.038540 1.511790 2.000788 1.998928 3.320079 3.793405 4.086903 2.872105 3.410416 2.846374 1.035001 0.000000 3.495802 2.825598 4.857705 3.555104 3.558137 4.300978 3.410788 3.749915 3.102143 1.685970 5.444812 5.241009 3.215509 6.406891 3.345335 4.145300 2.907954 2.943093 3.323853 4.317958 4.542469 5.213279 1.529422 2.094123 2.003474 1.032938 1.629251 0.000000 3.316601 2.971762 3.489918 4.702476 2.915260 3.605059 5.297511 1.661189 5.743241 5.358614 3.003057 3.061151 5.480459 3.619654 2.653053 3.135794 4.423772 3.674027 4.278635 4.616224 3.914335 5.353839 3.955602 3.511465 3.398049 5.233683 4.850082 4.654141 0.000000 3.170867 2.690970 3.087435 4.552151 3.200716 3.920346 4.818215 2.179287 5.387465 5.228880 2.053485 2.249182 5.158431 2.667162 3.104384 3.680244 4.262732 3.656213 3.910907 3.929469 3.130557 4.592102 4.413830 3.961519 3.922128 5.251389 4.804218 4.830161 0.971368 0.000000 2.597345 2.604507 2.905951 3.960435 1.981970 2.632033 5.076490 2.105918 5.388530 5.030998 3.232645 2.988869 4.992036 3.916880 2.982115 3.587101 4.654537 3.981217 4.524691 4.765095 4.088253 5.584526 3.481698 2.850650 3.134382 4.967563 4.775604 4.287872 0.974649 1.538028 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;17;20;23;26;29;6;7;8;10;12;13;14;16;18;19;21;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4428,-.3681,-.9199;.384,-.265,.0105;2.6683,-.4299,-.1786;1.3006,-1.5691,-1.6497;1.3779,.8196,-1.7493;2.0532,.8238,-2.4342;-.5834,-2.4571,.6898;-.5982,2.6299,.4267;-.7983,-2.8053,-.1949;-1.815,-1.7561,-.7423;1.8558,.2708,2.3022;2.2941,-.0602,1.492;.0061,-2.6482,-.7178;2.5392,.3345,2.977;-1.5791,2.5501,.2581;-1.9576,3.4248,.3903;-2.5784,.1754,1.3142;-2.2487,1.0742,1.1079;-1.8717,-.2726,1.819;-.4761,-1.374,2.381;.3333,-.8218,2.3533;-.5028,-1.7717,3.2572;-1.4004,1.0023,-2.1153;-.4249,.9387,-2.175;-1.5496,1.6875,-1.4357;-2.468,-.9915,-.937;-2.6143,-.539,-.0177;-2.0025,-.2629,-1.5023;1.0573,2.5781,.5537;1.3002,1.9425,1.2469;1.3266,2.1458,-.2774; 0.5197838 0.4637491 0.4381715 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= 669 RedAO= T EigKep= 2.92D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00344747323 -1013.04586325386 -0.042415780635 -1013.04607822394 -0.000214970075 -1013.04640773996 -0.000329516019 -1013.04642389554 -0.000016155580 -1013.04642534637 -0.000001450833 -1013.04642546573 -0.000000119362 -1013.04642548535 -0.000000019619 -1013.04642548545 -0.000000000099 -1013.04642548551 -0.000000000061 -1013.04642549 10 1.009726678614e+03 -4.692507936991e+03 1.524760775144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. 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1.25893 1.26095 1.28718 1.29366 1.30032 1.31268 1.32024 1.32749 1.33388 1.34084 1.34949 1.35244 1.35771 1.36478 1.37575 1.38504 1.38843 1.39603 1.41032 1.41203 1.41762 1.42533 1.43677 1.44267 1.45682 1.46099 1.47286 1.47941 1.49022 1.49664 1.50408 1.51586 1.53288 1.53895 1.54907 1.55379 1.56465 1.56957 1.57862 1.58853 1.59165 1.60732 1.62236 1.62529 1.64649 1.65737 1.66235 1.67671 1.69253 1.70363 1.71223 1.72639 1.74318 1.75839 1.77100 1.77622 1.79294 1.79839 1.81160 1.83669 1.84537 1.85897 1.86933 1.87373 1.90959 1.91665 1.95039 1.97869 1.98239 2.00816 2.01922 2.04458 2.05174 2.06149 2.07160 2.09199 2.09435 2.11983 2.13498 2.16556 2.17048 2.18667 2.20745 2.21883 2.24325 2.26090 2.27764 2.30148 2.31231 2.33611 2.37633 2.38012 2.43848 2.52955 2.57150 2.59777 2.69900 2.72114 2.72198 2.73824 2.75026 2.76138 2.76397 2.78182 2.79092 2.80276 2.82090 2.83902 2.85013 2.87789 2.89727 2.91822 2.94261 2.95759 2.97888 3.00813 3.03034 3.04015 3.09549 3.11261 3.14945 3.17713 3.19444 3.20858 3.23310 3.23755 3.25943 3.27083 3.28128 3.28964 3.31204 3.33067 3.33589 3.35272 3.36601 3.37722 3.38866 3.39178 3.40303 3.41326 3.41826 3.42776 3.44830 3.45284 3.46106 3.47081 3.48274 3.48503 3.49190 3.49925 3.50586 3.51273 3.52383 3.52701 3.54314 3.54655 3.56046 3.56383 3.58081 3.59435 3.60430 3.62109 3.66740 3.69102 3.77035 3.78318 3.80277 3.82381 3.84749 3.86878 3.91224 3.93474 3.95474 3.98251 4.01173 4.02893 4.04188 4.05829 4.06668 4.07289 4.11259 4.12595 4.13442 4.14753 4.16195 4.17226 4.19126 4.21106 4.22530 4.23087 4.26974 4.27435 4.32012 4.32996 4.34118 4.34965 4.36117 4.36970 4.37800 4.40044 4.40079 4.41732 4.60726 4.61542 4.64159 4.64958 4.68097 4.68325 4.70028 4.70832 4.72527 4.72890 4.72908 4.74162 4.76257 4.78424 4.79193 4.80689 4.81308 4.82343 4.83572 4.84544 4.86014 4.86726 4.87416 4.89410 4.90677 4.92969 4.94591 4.95204 4.96341 4.98306 4.99004 5.00319 5.01019 5.02753 5.06188 5.07289 5.08263 5.08458 5.10501 5.12108 5.13001 5.14955 5.15987 5.16679 5.16945 5.18668 5.19470 5.21095 5.22460 5.25175 5.25648 5.26780 5.27320 5.28002 5.28768 5.28973 5.30508 5.30929 5.32979 5.33684 5.34318 5.35271 5.36432 5.36780 5.37843 5.38747 5.39528 5.40753 5.41436 5.42129 5.43258 5.44132 5.44775 5.45700 5.47767 5.49720 5.51856 5.53107 5.53464 5.53952 5.55243 5.56164 5.57132 5.57712 5.57913 5.58475 5.59431 5.60385 5.60711 5.61962 5.63116 5.63804 5.66309 5.70163 5.71846 5.72794 5.73748 5.75287 5.76069 5.77202 5.78722 5.80307 5.83164 5.84448 5.87661 5.91005 5.91697 5.93389 5.98841 6.12521 6.46956 6.48882 6.57665 6.58735 6.64358 6.65891 6.66377 6.66595 6.67111 6.69494 6.70847 6.71334 6.72408 6.75147 6.77468 6.79714 6.85951 6.87413 6.87690 6.92485 6.93925 6.96210 6.97059 6.98013 6.99681 7.01391 7.01716 7.02310 7.03332 7.04828 7.05161 7.06777 7.09212 7.11105 7.11669 7.13754 7.15582 7.16847 7.19565 7.25109 7.34585 7.39619 7.42058 7.44973 7.50185 7.67130 8.05091 8.12296 14.33904 14.35255 14.35991 14.36977 14.37745 14.39701 14.40012 14.40537 14.41291 14.41533 14.41955 14.42480 14.42643 14.43481 14.43706 14.44002 14.45253 14.45358 14.47285 14.47539 14.47810 14.48265 14.49173 14.50053 14.51061 14.51639 14.60374 14.65854 14.66861 14.67313 14.68023 14.68182 14.69186 14.69814 14.71472 14.83390 14.87611 14.98977 15.03305 15.04190 15.05274 15.05550 15.07061 15.07205 15.08214 16.06592 19.37002 19.37818 19.38725 19.39326 19.39973 19.42973 19.44275 19.46139 19.48982 19.50031 19.52596 19.54099 19.62198 19.64150 19.71232 49.97507 50.01195 50.02224 50.04050 50.05292 50.06394 50.08590 50.10493 50.18883 67.00394 67.08585 67.09895 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 29 30 31 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1.074870 -0.139131 -0.516642 -0.463142 -0.950238 0.237668 0.320998 0.489982 -0.628728 0.582135 -0.617199 0.301394 0.273117 0.258116 -0.771949 0.269716 -0.757335 0.385676 0.387399 -0.691846 0.406136 0.279887 -0.687221 0.371511 0.323869 -0.876865 0.564549 0.575347 -0.642672 0.320457 0.320139 -0.00000 0.9117 1.8144 4.0277 4.5106 -83.9021 -81.4582 -67.8875 -3.6454 2.3680 -6.2025 -6.1528 -3.7089 9.8618 -3.6454 2.3680 -6.2025 33.7536 30.3883 57.1930 -24.0919 19.0435 12.1298 42.4400 -16.0025 14.2330 -7.7084 -1469.3440 -1209.5742 -871.8321 -18.6836 58.4014 -151.5668 -16.1724 6.4295 -59.7885 -417.6404 -354.2028 -349.0810 -10.4172 -26.8656 43.7905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 08-Mar-2024 0 Single Point 9-agua-BF3/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0464255 RMSD=2.630e-09 Dipole=0.9648136,0.7262789,1.3003415 Quadrupole=-4.0285223,-0.7369962,4.7655185,-0.0863411,-3.6376055,6.3145083 PG=C01 [X(B1F3H18O9)] 0 -0.4639299944 -1.5836392119 0.3575343719 0 -0.2267566211 -0.1914995229 0.3023231354 0 -0.388591317 -1.9831949667 1.7323180812 0 -1.7687621433 -1.8485728867 -0.1142110635 0 0.5735292285 -2.2089972075 -0.4395991223 0 0.4765354277 -3.1650510792 -0.4796331445 0 -2.2937950146 1.1927590393 0.4203988213 0 2.6836098304 0.5231816088 -0.4307658078 0 -2.7830064498 0.7930570099 -0.3218995964 0 -1.8498388956 1.0708507483 -1.5409269105 0 0.6916714217 0.2066069689 2.8914162895 0 0.2403953124 -0.6257966114 2.6429605247 0 -2.7011586586 -0.1647545175 -0.1767065455 0 0.8726754546 0.1490310975 3.8349858417 0 2.5641391222 1.1401856138 -1.2066181041 0 3.4434843443 1.4205938621 -1.4787670508 0 0.3772213225 2.8183237889 -0.8136119614 0 1.2354930519 2.3484342114 -0.854920057 0 0.0262296698 2.6805875318 0.087896579 0 -0.9508407968 2.1388642025 1.5807276475 0 -0.3993115748 1.4697002947 2.0377940325 0 -1.202457874 2.7845941689 2.2487343741 0 0.656615593 -0.42711512 -2.6085303201 0 0.5976422398 -1.1788314452 -1.9835535249 0 1.4403225487 0.0698110082 -2.3044206966 0 -1.1356165268 1.3453270107 -2.2218241323 0 -0.5429364555 2.0237268169 -1.7121860053 0 -0.5014046166 0.5519864729 -2.4098345143 0 2.6756572214 -0.6052406889 0.7883108697 0 2.163568665 -0.2568051953 1.5365848704 0 2.1188611112 -1.317063995 0.4233094501