Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF7 gas EM64L-G16RevC.01 13-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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1826,-1.2428,.3525;1.0031,-2.1911,1.3785;1.9111,-1.8328,-.7288;-.0604,-.7931,-.1396;2.7648,-.284,1.1718;-1.1252,1.9152,1.545;1.3116,-1.1793,-2.2347;-1.1393,2.4533,-.3783;.8292,.7208,2.0261;-2.3426,1.414,.7073;.4997,1.4978,3.3524;1.3067,-.9218,-3.7702;1.6929,1.0279,-2.0643;1.8818,1.1662,-.538;-3.8499,-.3725,.4226;-2.4448,-.6631,1.0606;-1.969,-.162,-1.4759;-.8344,-.185,-2.562;.2678,2.274,-1.3166;-1.1391,1.6639,-1.8218;-.9373,-1.9149,2.0933;-1.0651,-.5354,2.7243;1.8904,-.0423,.8457;-1.7804,2.2116,.8763;.0919,1.0723,2.5895;1.0048,-.5583,-2.9296;1.7191,1.692,-1.3504;-2.9096,-.1838,.3225;-1.6526,.2755,-2.2889;-.7299,2.4844,-1.3614;-1.6031,-1.2897,2.4225; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124580/Gau-164437.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124580/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF7/ #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/ CONF7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 23 24 25 26 24 30 23 25 24 28 25 26 26 27 23 27 28 28 31 29 26 29 27 30 29 30 31 31 1.4086 1.4311 1.4105 1.4783 1.7476 0.964 0.982 1.8118 0.9812 1.4295 1.0654 1.7613 0.9923 0.9903 1.7385 0.964 0.9643 1.9334 0.9754 1.8372 0.9813 0.9642 0.9953 1.7192 0.9759 1.9123 0.9778 1.564 1.0206 1.5523 1.0259 0.9708 0.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 2 2 2 3 3 4 1 3 24 26 26 1 1 1 5 5 9 6 6 8 6 6 9 7 7 7 12 12 13 13 13 14 10 10 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 13 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 26 28 27 29 5 9 14 9 14 14 8 10 10 9 11 11 12 13 18 13 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.7358 110.8873 111.3893 108.446 110.0646 106.2267 108.8037 162.5943 164.3853 153.6005 161.8734 110.096 106.6728 106.3025 115.3652 115.0868 102.5285 110.4539 104.5866 103.9463 109.6727 122.3505 106.9365 106.3125 95.2223 106.7476 126.0123 122.8357 95.5163 104.2137 104.1413 109.5936 118.3551 97.2506 106.5104 107.0292 104.9244 103.2073 109.2145 103.7382 104.1734 107.5737 103.5046 102.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 24 23 23 28 27 29 24 24 23 23 28 27 29 6 8 9 14 16 19 20 6 8 9 14 16 19 20 25 30 25 27 31 30 30 25 30 25 27 31 30 30 4 1 8 6 3 4 1 4 1 8 6 3 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.1311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.6603 173.7099 176.2352 181.5728 172.0834 169.7681 182.4472 171.8829 170.9226 192.1822 172.5021 187.221 183.5484 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 D58 D59 D60 D61 D62 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 14 14 1 1 5 5 9 9 8 8 10 10 3 3 3 6 6 10 10 28 28 24 24 27 27 27 26 26 13 13 14 14 10 10 15 15 29 29 29 26 26 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 7 7 7 24 24 24 24 10 10 10 10 13 13 13 13 13 27 27 27 27 28 28 28 28 18 18 18 18 18 29 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 7 25 25 25 25 25 25 27 27 27 27 27 27 25 25 25 25 26 26 26 30 30 30 30 24 24 28 28 26 26 26 27 27 30 30 30 30 31 31 31 31 26 26 26 29 29 30 30 30 30 7 7 7 5 9 14 5 9 14 5 9 14 26 6 11 6 11 6 11 13 19 13 19 13 19 9 11 9 11 12 13 18 19 20 19 20 6 8 15 16 7 12 18 14 19 8 20 8 20 21 22 21 22 7 12 13 17 20 8 19 8 19 144.6605 23.398 -92.415 60.9234 -64.9329 -173.809 -61.025 173.1187 64.2425 -178.2272 55.9165 -52.9597 47.1513 -77.9409 145.3789 159.9495 23.2693 32.2257 -104.4545 -29.2596 78.2225 91.8575 -160.6603 -139.738 -32.2558 -18.3639 108.8649 89.5792 -143.192 144.8736 14.9383 -82.4335 -1.2038 107.4746 -111.3182 -2.6398 -54.3977 61.4948 175.2313 62.0153 -66.398 179.0752 41.0314 57.7529 -57.1174 129.1772 21.2623 20.0542 -87.8608 -116.9922 -8.8912 121.9971 -129.9019 107.1922 -129.9001 10.0371 -110.8925 -0.4937 -12.98 98.956 -123.3819 -11.4459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1131.7676161940 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= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00177 0.00313 0.00547 0.00641 0.00655 0.00822 0.00924 0.00957 0.01143 0.01338 0.01590 0.01871 0.02072 0.02478 0.03047 0.03288 0.03483 0.03638 0.03729 0.03917 0.04203 0.04418 0.04593 0.05085 0.05122 0.05276 0.05488 0.05770 0.05868 0.05923 0.06137 0.06365 0.06454 0.06566 0.06713 0.06891 0.07057 0.07400 0.07755 0.07915 0.08226 0.08684 0.08978 0.09505 0.09899 0.10145 0.10478 0.10642 0.11111 0.11472 0.12165 0.13179 0.13951 0.14542 0.14901 0.16970 0.17279 0.18784 0.19576 0.20728 0.25509 0.30258 0.34207 0.37750 0.39736 0.41358 0.42371 0.44286 0.44656 0.47110 0.48368 0.49379 0.49780 0.50138 0.51021 0.51461 0.52515 0.52747 0.53558 0.53931 0.54588 0.54623 0.55010 0.55922 1.06674 4.08886 -2.18813155e-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 A57 A58 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 D58 D59 D60 D61 D62 2.65656 2.69506 2.65492 2.78600 3.36679 1.81956 1.84912 3.43815 1.84661 2.84657 1.95529 3.32219 1.86615 1.85150 3.47990 1.81796 1.81842 3.68593 1.84144 3.51105 1.85136 1.81869 1.88051 3.22504 1.84830 3.68694 1.84182 2.91434 1.93844 2.83786 1.96341 1.83235 1.83722 1.90967 1.92389 1.94717 1.89877 1.92571 1.85761 1.89334 2.78252 2.82213 2.70994 2.77388 1.93233 1.84732 1.80154 2.03056 2.01188 1.81891 1.94589 1.82810 1.80564 1.92348 2.14775 1.86896 1.86419 1.64704 1.86721 2.19017 2.16007 1.65634 1.82134 1.79907 1.91992 2.10428 1.68834 1.85537 1.86140 1.82257 1.81784 1.89433 1.82070 1.82813 1.89911 1.82327 1.79546 2.92680 3.05186 3.02639 3.06861 3.20756 3.02312 2.98837 3.20673 2.98689 2.98800 3.36520 2.94708 3.25893 3.18960 2.42205 0.31928 -1.71246 1.11202 -1.10285 -3.00878 -1.01464 3.05367 1.14775 -3.07187 0.99644 -0.90948 0.81873 -1.37601 2.49376 2.76154 0.34813 0.49250 -1.92092 -0.48899 1.36619 1.59973 -2.82827 -2.39096 -0.53577 -0.25561 2.00036 1.61687 -2.41034 2.54513 0.29113 -1.39283 -0.03662 1.86624 -1.96064 -0.05778 -1.17750 0.86284 -3.04760 1.25537 -1.23633 3.05286 0.63976 1.06313 -0.94327 2.26947 0.36703 0.36447 -1.53797 -2.01587 -0.11942 2.13232 -2.25441 2.17051 -1.93793 0.49338 -2.25911 -0.33757 -0.15506 1.79770 -2.07973 -0.12697 0.00003 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00003 0.00008 0.00042 -0.00002 0.00001 0.00019 -0.00001 -0.00032 0.00014 0.00024 0.00002 0.00002 -0.00099 0.00000 0.00001 -0.00099 0.00004 -0.00013 0.00003 0.00002 0.00010 -0.00057 0.00000 0.00058 0.00000 -0.00053 0.00013 0.00056 -0.00016 0.00005 0.00000 0.00002 0.00005 -0.00001 0.00003 0.00002 -0.00011 0.00048 -0.00040 0.00025 0.00018 -0.00042 0.00030 0.00004 -0.00033 0.00002 0.00011 -0.00020 -0.00031 0.00007 0.00012 0.00010 0.00002 0.00007 0.00008 0.00032 -0.00007 0.00025 -0.00016 -0.00033 0.00005 0.00024 -0.00009 0.00015 0.00021 0.00008 0.00002 -0.00012 0.00036 0.00006 -0.00004 -0.00028 0.00011 0.00026 -0.00001 0.00021 -0.00021 -0.00006 0.00020 -0.00012 0.00016 -0.00024 0.00017 -0.00009 0.00003 -0.00054 0.00011 0.00023 -0.00006 0.00031 0.00022 0.00032 0.00011 -0.00013 0.00020 0.00008 -0.00016 0.00017 0.00010 -0.00014 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-0.00003 -0.00004 0.00001 -0.00004 0.00009 -0.00008 -0.00002 -0.00009 0.00019 -0.00003 0.00015 0.00026 -0.00011 0.00016 -0.00002 -0.00042 0.00005 -0.00020 0.00007 0.00003 0.00002 -0.00049 0.00004 0.00039 -0.00011 -0.00004 -0.00007 -0.00000 -0.00003 -0.00008 -0.00002 -0.00005 -0.00010 -0.00003 -0.00006 -0.00011 0.00008 0.00009 0.00021 0.00008 0.00021 0.00011 0.00023 0.00014 0.00028 0.00003 0.00016 0.00008 0.00021 -0.00011 -0.00032 -0.00008 -0.00029 0.00012 0.00003 0.00017 -0.00013 -0.00010 -0.00009 -0.00006 -0.00003 -0.00014 0.00033 0.00014 -0.00027 -0.00016 -0.00016 0.00006 -0.00001 -0.00045 -0.00026 -0.00043 -0.00023 -0.00019 -0.00021 -0.00032 -0.00034 -0.00001 0.00006 0.00015 -0.00003 -0.00005 0.00011 0.00016 0.00016 0.00021 0.00004 0.00001 0.00004 0.00006 0.00005 -0.00001 0.00002 0.00040 0.00001 -0.00031 0.00014 0.00016 0.00004 0.00006 -0.00101 0.00002 0.00001 -0.00090 0.00004 -0.00026 0.00003 0.00001 0.00010 -0.00063 0.00002 0.00066 -0.00001 -0.00059 0.00016 0.00054 -0.00017 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0.00026 0.00023 0.00024 0.00021 2.65661 2.69506 2.65496 2.78606 3.36684 1.81955 1.84914 3.43854 1.84663 2.84626 1.95543 3.32235 1.86619 1.85156 3.47889 1.81798 1.81843 3.68502 1.84148 3.51079 1.85139 1.81870 1.88061 3.22441 1.84832 3.68760 1.84180 2.91375 1.93860 2.83840 1.96325 1.83239 1.83723 1.90969 1.92388 1.94720 1.89880 1.92572 1.85754 1.89391 2.78212 2.82229 2.71024 2.77342 1.93257 1.84740 1.80122 2.03061 2.01194 1.81874 1.94549 1.82810 1.80579 1.92360 2.14776 1.86893 1.86422 1.64722 1.86728 2.19056 2.15990 1.65590 1.82138 1.79943 1.91986 2.10453 1.68881 1.85543 1.86139 1.82246 1.81816 1.89448 1.82058 1.82783 1.89913 1.82372 1.79543 2.92715 3.05191 3.02622 3.06898 3.20742 3.02286 2.98818 3.20670 2.98688 2.98806 3.36467 2.94670 3.25919 3.18993 2.42224 0.31946 -1.71221 1.11212 -1.10301 -3.00866 -1.01458 3.05346 1.14782 -3.07181 0.99624 -0.90941 0.81649 -1.37572 2.49403 2.76137 0.34793 0.49239 -1.92104 -0.48897 1.36674 1.59989 -2.82758 -2.39094 -0.53523 -0.25615 1.99991 1.61647 -2.41065 2.54755 0.29301 -1.39055 -0.03629 1.86623 -1.96027 -0.05774 -1.17654 0.86342 -3.04776 1.25472 -1.23606 3.05278 0.64008 1.06222 -0.94426 2.26918 0.36705 0.36406 -1.53807 -2.01598 -0.11940 2.13178 -2.25482 2.17209 -1.93636 0.49490 -2.26039 -0.33885 -0.15480 1.79793 -2.07949 -0.12676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001258 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085665e-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 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 23 24 25 26 24 30 23 25 24 28 25 26 26 27 23 27 28 28 31 29 26 29 27 30 29 30 31 31 1.4058 1.4262 1.4049 1.4743 1.7816 0.9629 0.9785 1.8194 0.9772 1.5063 1.0347 1.758 0.9875 0.9798 1.8415 0.962 0.9623 1.9505 0.9744 1.858 0.9797 0.9624 0.9951 1.7066 0.9781 1.951 0.9746 1.5422 1.0258 1.5017 1.039 0.9696 0.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 2 2 2 3 3 4 1 3 24 26 26 1 1 1 5 5 9 6 6 8 6 6 9 7 7 7 12 12 13 13 13 14 10 10 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 13 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 26 28 27 29 5 9 14 9 14 14 8 10 10 9 11 11 12 13 18 13 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.4161 110.2308 111.5647 108.7915 110.3353 106.4334 108.4805 159.4266 161.6964 155.2678 158.9318 110.7141 105.8439 103.2205 116.3428 115.272 104.2156 111.4911 104.7424 103.4557 110.2073 123.0571 107.0832 106.8102 94.3687 106.9834 125.4872 123.7626 94.9012 104.3549 103.079 110.0033 120.5665 96.7347 106.3052 106.6504 104.4254 104.1547 108.5373 104.3182 104.7441 108.811 104.4656 102.8722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 23 23 28 27 29 24 24 23 23 28 27 6 8 9 14 16 19 20 6 8 9 14 16 19 25 30 25 27 31 30 30 25 30 25 27 31 30 4 1 8 6 3 4 1 4 1 8 6 3 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8587 173.3992 175.8184 183.7799 173.2121 171.2211 183.7319 171.1363 171.1997 192.8116 168.8553 186.7227 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 D58 D59 D60 D61 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 14 14 1 1 5 5 9 9 8 8 10 10 3 3 3 6 6 10 10 28 28 24 24 27 27 27 26 26 13 13 14 14 10 10 15 15 29 29 29 26 26 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 3 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 7 7 7 24 24 24 24 10 10 10 10 13 13 13 13 13 27 27 27 27 28 28 28 28 18 18 18 18 18 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 7 25 25 25 25 25 25 27 27 27 27 27 27 25 25 25 25 26 26 26 30 30 30 30 24 24 28 28 26 26 26 27 27 30 30 30 30 31 31 31 31 26 26 26 29 29 30 30 30 7 7 7 5 9 14 5 9 14 5 9 14 26 6 11 6 11 6 11 13 19 13 19 13 19 9 11 9 11 12 13 18 19 20 19 20 6 8 15 16 7 12 18 14 19 8 20 8 20 21 22 21 22 7 12 13 17 20 8 19 8 138.773 18.2934 -98.117 63.7141 -63.1888 -172.3902 -58.1345 174.9626 65.7612 -176.0054 57.0918 -52.1096 46.91 -78.8395 142.8822 158.2248 19.9465 28.218 -110.0603 -28.0173 78.2769 91.658 -162.0478 -136.9919 -30.6976 -14.6452 114.6124 92.6399 -138.1025 145.8253 16.6805 -79.8035 -2.0981 106.9279 -112.3365 -3.3104 -67.4659 49.4369 -174.6149 71.9275 -70.8363 174.9162 36.6556 60.9126 -54.0456 130.0311 21.0294 20.8826 -88.1191 -115.501 -6.8421 122.1731 -129.1679 124.361 -111.035 28.2688 -129.4372 -19.3415 -8.884 103.0005 -119.1595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0367850221 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1826,-1.2428,.3525;1.0031,-2.1911,1.3786;1.9111,-1.8328,-.7288;-.0604,-.7931,-.1396;2.7648,-.284,1.1718;-1.1252,1.9152,1.545;1.3116,-1.1793,-2.2347;-1.1393,2.4533,-.3783;.8292,.7208,2.0261;-2.3426,1.414,.7073;.4997,1.4978,3.3524;1.3067,-.9218,-3.7702;1.6929,1.0279,-2.0643;1.8818,1.1662,-.538;-3.8499,-.3725,.4226;-2.4448,-.6631,1.0606;-1.969,-.162,-1.4759;-.8344,-.185,-2.562;.2678,2.274,-1.3166;-1.1391,1.6639,-1.8218;-.9373,-1.9149,2.0933;-1.0651,-.5354,2.7243;1.8904,-.0423,.8457;-1.7804,2.2116,.8763;.0919,1.0723,2.5895;1.0048,-.5583,-2.9296;1.7191,1.692,-1.3504;-2.9096,-.1838,.3225;-1.6526,.2755,-2.2889;-.7299,2.4844,-1.3614;-1.6031,-1.2897,2.4225; 0.000000 1.408618 0.000000 1.431077 2.322416 0.000000 1.410490 2.321730 2.305391 0.000000 2.023347 2.604468 2.596104 3.156067 0.000000 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5.536694 4.308577 2.377703 3.082286 2.641385 6.924856 5.742867 4.714002 3.616578 2.165171 4.312586 5.302937 5.098832 5.050681 1.522347 0.000000 1.478304 2.385053 2.384320 2.310887 0.963984 3.662630 3.334132 4.111635 1.761276 4.478671 3.254216 4.735049 3.106806 1.837176 5.765327 4.384754 4.505475 4.365486 3.560033 4.382346 3.613758 3.536564 0.000000 4.581096 5.232980 5.706142 3.608110 5.193655 0.982011 5.544087 1.429473 3.217868 0.990348 3.440873 6.398290 4.702287 4.062562 3.341521 2.956264 3.346969 4.296562 3.001270 2.826777 4.384061 3.387144 4.307683 0.000000 3.399068 3.598178 4.770768 3.309245 3.315729 1.811796 5.461750 3.497239 0.992279 3.096142 0.964046 6.774850 4.921674 3.604692 4.724432 3.432818 4.722120 5.383043 4.090536 4.617885 3.198281 1.985296 2.741954 2.781807 0.000000 3.357464 4.607212 2.699883 2.995632 4.471499 5.538640 0.981184 4.491732 5.121139 5.321794 6.629185 0.964346 1.933431 3.076153 5.902478 5.275659 3.333710 1.912349 3.341704 3.280513 5.553562 6.020912 3.911926 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5.506517 5.857856 0.000000 3.381045 4.751780 3.534188 3.186827 3.390660 4.093857 3.053344 3.074395 3.671762 4.575982 4.951260 3.596799 0.974447 0.979696 6.181849 5.315296 4.188906 3.418631 1.542203 2.910135 5.549183 5.381070 2.821032 4.192589 4.350989 2.864730 0.000000 4.242965 4.488993 5.213148 2.980815 5.788959 3.110233 5.004910 3.294928 4.265030 1.841484 4.915590 5.841876 5.267860 5.064468 0.962408 0.995125 1.903251 3.393011 4.315903 3.267402 3.179443 3.025308 4.879045 2.788712 4.025074 5.029213 5.247569 0.000000 4.188640 5.124640 4.490576 2.884010 5.703910 4.238154 3.356028 2.916639 5.037382 3.314369 6.192493 3.534423 3.444409 4.081724 3.447519 3.451522 0.978078 0.974647 2.921016 1.501733 4.873039 5.023617 4.808539 3.738624 5.259629 2.881918 3.788636 2.839028 0.000000 4.480140 5.621684 5.068045 3.479449 5.140619 3.039257 4.284288 1.034696 4.168209 2.859087 5.059708 4.607322 2.887083 3.033936 4.588347 4.291914 2.896163 2.904779 1.025777 1.038994 5.514739 5.034342 4.269325 2.531239 4.322623 3.821052 2.559577 3.810748 2.532834 0.000000 3.416416 2.862129 4.680055 2.993537 4.641677 3.363686 5.403320 4.682608 3.160267 3.259076 3.587431 6.733810 5.914399 5.141156 3.124496 1.706620 3.988957 4.962144 5.414378 5.081134 0.969637 0.972213 4.000892 3.815583 2.901831 5.873654 5.770640 2.689473 4.852386 5.342221 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6243,1.6837,-.1199;.1942,2.6966,-.6493;-1.9764,1.9139,-.511;-.2201,.4289,-.6055;-.8439,2.4284,1.7515;2.1198,-.9365,1.4084;-2.7102,.3518,-.953;.6148,-2.3412,1.1474;1.1492,1.1857,1.6928;2.1847,-1.7568,.0939;2.5029,1.2657,2.4803;-3.8364,-.6723,-1.281;-2.5411,-.7372,1.0054;-1.4825,.0835,1.7726;2.5685,-1.6244,-2.3464;2.1459,-.33,-1.5716;.1254,-1.8146,-1.7028;-1.414,-1.6262,-1.4848;-.9787,-1.916,1.4264;-.5315,-2.588,.0042;1.8759,1.8491,-1.2576;2.6686,1.2031,-.1352;-.5205,1.6156,1.3492;2.0346,-1.8461,1.0579;2.0795,.8556,1.72;-2.959,-.5914,-.8943;-1.9538,-.7754,1.782;1.958,-1.3017,-1.676;-.6963,-2.285,-1.4574;-.369,-2.639,1.0291;2.617,1.2426,-1.1053; 0.5137564 0.4995107 0.3795432 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. 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= 1.44D-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 1.01956241e-01 -1.09773284e-01 5.14889654e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.001441683 0.000715756 -0.000248721 -0.000809805 0.002972619 -0.003364682 -0.001054001 0.000270654 0.002468107 0.002881729 -0.001835418 0.002218847 -0.000591244 0.000615871 -0.000254437 -0.001326120 0.001132126 -0.000915546 -0.000759169 0.001394311 -0.001538393 0.001853536 0.000226477 -0.003829983 -0.002648511 0.000904077 0.001749766 0.002119018 0.003299756 0.001155479 -0.000929062 -0.000855314 -0.001382460 -0.000692105 0.001053681 0.001390206 -0.000385783 0.000760090 0.001037366 -0.000027967 0.000416992 -0.001296682 0.001864304 -0.000217969 -0.000221287 -0.001026938 -0.002015156 -0.001577979 0.000948496 0.000444446 -0.001623221 -0.002448475 -0.000199391 0.002359348 0.000606696 -0.000405215 0.000123566 -0.000989874 -0.000618956 -0.000116734 -0.000866400 0.001208796 0.000676993 -0.001342718 -0.001245591 -0.000376802 0.000220502 -0.001923784 0.001163190 -0.000011583 -0.002979179 0.001265195 0.003667127 -0.000887787 -0.001126707 0.001509015 -0.002928423 -0.001008638 0.000154210 -0.000508692 0.000630835 -0.001178045 -0.000271107 0.001231683 0.001236443 0.000318413 -0.000227562 -0.001599968 -0.000012444 0.002746460 0.003068373 0.001170363 -0.001107208 0.003829983 0.001532296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99837822990 -1012.99837867911 -0.000000449207 -1012.99837867428 0.000000004821 -1012.99837868906 -0.000000014775 -1012.99837868928 -0.000000000223 -1012.99837868934 -0.000000000054 -1012.99837869 6 1.009876675164e+03 -4.672070407765e+03 1.514285126486e+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) PT30873.700S Wed Mar 13 18:01:30 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.784602 -0.360922 -0.354961 -0.391941 0.293657 0.383452 0.297857 0.483770 0.360761 0.348643 0.301187 0.314745 0.320949 0.348807 0.307836 0.418069 0.355342 0.348987 0.458487 0.426030 0.281877 0.328584 -0.757303 -0.641665 -0.723092 -0.688015 -0.626673 -0.769782 -0.604326 -0.664024 -0.580940 -0.00000 -24.64650 -24.64061 -24.63984 -19.18054 -19.16001 -19.15849 -19.14579 -19.14208 -19.14104 -19.13928 -19.13894 -19.12696 -6.85755 -1.20014 -1.15669 -1.15450 -1.08926 -1.04975 -1.04895 -1.03903 -1.03278 -1.02934 -1.02207 -1.01865 -1.01255 -0.58763 -0.58414 -0.57597 -0.57474 -0.57078 -0.55867 -0.55338 -0.55151 -0.54757 -0.53613 -0.52687 -0.50458 -0.49867 -0.45998 -0.45148 -0.44046 -0.43357 -0.43076 -0.42196 -0.41756 -0.41415 -0.40548 -0.40405 -0.39384 -0.38571 -0.38307 -0.37040 -0.36816 -0.35494 -0.35394 -0.34392 -0.34015 -0.33822 -0.33645 -0.33543 -0.32324 -0.02361 -0.00182 0.00899 0.02863 0.03704 0.06052 0.06842 0.07517 0.07779 0.08899 0.09273 0.10892 0.12171 0.12732 0.13102 0.13178 0.13344 0.14413 0.14875 0.15428 0.16360 0.16887 0.17303 0.18043 0.18367 0.18831 0.19499 0.19810 0.20206 0.21096 0.21192 0.21605 0.21812 0.22166 0.22551 0.23270 0.24200 0.24612 0.25004 0.25115 0.25477 0.25886 0.26145 0.27207 0.27417 0.27879 0.28309 0.29035 0.29439 0.29662 0.30140 0.30792 0.31668 0.32892 0.33164 0.34436 0.35247 0.35959 0.37094 0.37863 0.39218 0.40822 0.42242 0.42719 0.44131 0.44898 0.45183 0.46141 0.46758 0.48517 0.49083 0.50041 0.51162 0.51668 0.52428 0.53274 0.54108 0.54993 0.55633 0.56410 0.56866 0.57360 0.57791 0.58626 0.59475 0.59855 0.60609 0.61009 0.62237 0.63425 0.64508 0.64728 0.65534 0.66831 0.69797 0.78917 0.92028 0.93918 0.94738 0.95867 0.96052 0.96715 0.97486 0.99001 0.99200 0.99910 1.00187 1.01876 1.02446 1.03263 1.03579 1.03889 1.04679 1.05461 1.06111 1.06556 1.07755 1.08602 1.11191 1.11316 1.11980 1.12718 1.13954 1.16795 1.19542 1.23507 1.24436 1.25705 1.26485 1.27574 1.28907 1.29720 1.30438 1.31528 1.31800 1.32549 1.33640 1.36235 1.37359 1.38521 1.38673 1.39206 1.40275 1.40626 1.41612 1.41865 1.43422 1.44592 1.46922 1.47272 1.49835 1.50136 1.51442 1.51847 1.53665 1.54045 1.54314 1.56518 1.57071 1.58403 1.60142 1.61543 1.62472 1.63672 1.64933 1.65874 1.67564 1.68888 1.69731 1.71581 1.72384 1.72694 1.74846 1.76628 1.76886 1.79042 1.80860 1.82479 1.82738 1.85469 1.88126 1.92223 1.98982 2.01182 2.02535 2.03158 2.06200 2.13457 2.14655 2.15939 2.17548 2.19889 2.20746 2.21934 2.24387 2.27773 2.28686 2.31267 2.32917 2.34106 2.37518 2.38867 2.40144 2.44131 2.45049 2.46083 2.49326 2.51384 2.54044 2.63336 2.64720 2.65772 2.66693 2.69017 2.69356 2.69692 2.73391 2.75881 2.77097 2.79476 2.82543 2.84018 2.86148 2.95435 3.04327 3.06678 3.07376 3.07634 3.09812 3.10872 3.11519 3.12197 3.12702 3.13257 3.13730 3.14917 3.15902 3.16395 3.18044 3.18785 3.21845 3.29002 3.29128 3.29768 3.30374 3.32358 3.33058 3.33463 3.35095 3.35334 3.49297 3.50467 3.65609 3.67204 3.67566 3.69275 3.71961 3.72886 3.76127 3.78564 3.80966 3.81557 3.83267 3.84256 3.85205 3.87131 3.87601 3.88160 3.88932 3.90199 3.90733 3.91717 3.92077 3.92261 3.93986 3.95013 3.97039 3.98143 4.09748 4.23992 4.25424 4.37334 4.65540 4.69413 4.97379 4.98548 4.99033 5.00166 5.00774 5.01639 5.03989 5.13128 5.22531 5.30322 5.37528 5.39164 5.40833 5.42515 5.44791 5.45818 5.49214 5.55812 5.63306 5.64194 5.65136 5.65440 5.67160 5.69195 5.72986 5.73063 5.73777 6.34049 6.37204 6.40243 6.44395 6.46333 6.50660 6.57589 6.65489 6.69803 14.57595 49.88182 49.88793 49.90007 49.90588 49.91853 49.93051 49.93619 49.95591 49.97643 66.83571 66.84482 66.87992 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.787236 -0.370179 -0.362101 -0.386284 0.293782 0.374951 0.297664 0.469873 0.363651 0.327494 0.302344 0.313993 0.322228 0.351323 0.306633 0.414458 0.362222 0.342971 0.467778 0.447396 0.282650 0.329719 -0.748598 -0.627499 -0.725681 -0.682340 -0.629417 -0.772107 -0.598577 -0.669869 -0.585712 -0.00000 -1.42264160e-01 1.40205084e-01 4.22993540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3616 0.3564 1.0751 1.1890 -70.9029 -91.5068 -74.2994 0.2161 5.9398 14.0342 8.0001 -12.6038 4.6037 0.2161 5.9398 14.0342 -53.3187 24.6151 -4.6082 4.9801 -10.7587 -23.0351 23.7712 22.3103 16.3724 17.6611 -1345.3715 -1559.6998 -743.1124 19.6319 129.5575 -16.7497 68.0322 40.7540 64.2409 -514.6845 -324.6413 -363.4461 105.0395 -33.4251 -19.8023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9983787 5.913E-9 1.812E-5 3.7325603,-11.0200544,7.287494,3.3498313,0.9996029,9.4544925 C01[X(B1F3H18O9)] 0.4007833 0.2179415 0.1034136 0.000020420 0.000012991 0.000007857 -0.000015449 -0.000020014 0.000015739 -0.000009960 0.000011015 -0.000039225 -0.000020712 0.000001818 0.000000208 0.000007001 -0.000002544 -0.000003180 0.000000648 -0.000013989 -0.000002527 0.000056966 -0.000019367 0.000016519 -0.000007774 -0.000010716 0.000010733 0.000024089 -0.000001191 -0.000000370 -0.000028280 -0.000026704 -0.000003574 0.000021577 0.000004343 0.000010570 -0.000009811 -0.000019028 -0.000004592 -0.000015937 -0.000018986 0.000024920 0.000004611 -0.000013022 0.000013019 -0.000002304 -0.000007849 -0.000009510 -0.000007072 -0.000047573 -0.000005333 -0.000009878 -0.000009681 0.000012076 -0.000013626 -0.000002588 0.000010241 0.000037660 -0.000002411 -0.000003865 0.000006096 0.000007014 0.000013164 0.000004946 -0.000007401 -0.000012275 0.000013325 0.000000517 0.000016393 -0.000009682 0.000008324 -0.000001174 0.000002065 0.000046401 -0.000019288 -0.000025187 -0.000016734 -0.000005324 -0.000012392 0.000025472 -0.000020951 -0.000013092 0.000015833 -0.000020589 0.000026455 0.000043670 0.000030405 0.000012100 0.000017606 -0.000019580 -0.000011868 0.000015455 -0.000000360 -0.000024938 0.000029338 -0.000010127 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2076,-1.1925,.3692;.9693,-2.143,1.3772;1.9554,-1.7961,-.6845;-.0092,-.7214,-.1517;2.796,-.259,1.2119;-1.0982,1.9585,1.5885;1.2967,-1.2306,-2.2403;-1.0914,2.4721,-.4221;.8393,.7175,2.0709;-2.3238,1.4805,.7669;.4828,1.4278,3.4226;1.2431,-.9647,-3.7737;1.6745,.9769,-2.055;1.9008,1.1678,-.5401;-3.8426,-.4245,.3381;-2.432,-.7016,.9607;-2.0784,-.0985,-1.4508;-.8995,-.2319,-2.4732;.2862,2.2292,-1.3391;-1.1534,1.6198,-1.8191;-.8803,-1.8739,2.0275;-1.1067,-.5132,2.6621;1.921,-.0137,.8936;-1.7452,2.2567,.9177;.095,1.0565,2.6243;.9596,-.6173,-2.9223;1.7208,1.6639,-1.3655;-2.9132,-.1879,.2573;-1.6946,.2907,-2.2618;-.7134,2.455,-1.3851;-1.5913,-1.2861,2.326; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF7 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2076,-1.1925,.3692;.9693,-2.143,1.3772;1.9554,-1.7961,-.6845;-.0092,-.7214,-.1517;2.796,-.259,1.2119;-1.0982,1.9585,1.5885;1.2968,-1.2306,-2.2403;-1.0914,2.4721,-.4221;.8393,.7175,2.0709;-2.3238,1.4805,.7669;.4828,1.4278,3.4226;1.2431,-.9647,-3.7737;1.6745,.9769,-2.055;1.9008,1.1678,-.5401;-3.8426,-.4245,.3381;-2.432,-.7016,.9607;-2.0784,-.0985,-1.4508;-.8995,-.2319,-2.4732;.2862,2.2292,-1.3391;-1.1534,1.6198,-1.8191;-.8803,-1.8739,2.0275;-1.1067,-.5132,2.6621;1.921,-.0137,.8936;-1.7452,2.2567,.9177;.095,1.0565,2.6243;.9596,-.6173,-2.9223;1.7208,1.6639,-1.3655;-2.9132,-.1879,.2573;-1.6946,.2907,-2.2618;-.7134,2.455,-1.3851;-1.5913,-1.2861,2.326; Optimization 9-agua-BF3/ CONF7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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/CONF7/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 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 23 24 25 26 24 30 23 25 24 28 25 26 26 27 23 27 28 28 31 29 26 29 27 30 29 30 31 31 1.4058 1.4262 1.4049 1.4743 1.7816 0.9629 0.9785 1.8194 0.9772 1.5063 1.0347 1.758 0.9875 0.9798 1.8415 0.962 0.9623 1.9505 0.9744 1.858 0.9797 0.9624 0.9951 1.7066 0.9781 1.951 0.9746 1.5422 1.0258 1.5017 1.039 0.9696 0.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 2 2 2 3 3 4 1 3 24 26 26 1 1 1 5 5 9 6 6 8 6 6 9 7 7 7 12 12 13 13 13 14 10 10 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 13 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 26 28 27 29 5 9 14 9 14 14 8 10 10 9 11 11 12 13 18 13 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.4161 110.2308 111.5647 108.7915 110.3353 106.4334 108.4805 159.4266 161.6964 155.2678 158.9318 110.7141 105.8439 103.2205 116.3428 115.272 104.2156 111.4911 104.7424 103.4557 110.2073 123.0571 107.0832 106.8102 94.3687 106.9834 125.4872 123.7626 94.9012 104.3549 103.079 110.0033 120.5665 96.7347 106.3052 106.6504 104.4254 104.1547 108.5373 104.3182 104.7441 108.811 104.4656 102.8722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 24 23 23 28 27 29 24 24 23 23 28 27 29 6 8 9 14 16 19 20 6 8 9 14 16 19 20 25 30 25 27 31 30 30 25 30 25 27 31 30 30 4 1 8 6 3 4 1 4 1 8 6 3 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.6932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8587 173.3992 175.8184 183.7799 173.2121 171.2211 183.7319 171.1363 171.1997 192.8116 168.8553 186.7227 182.7507 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 D58 D59 D60 D61 D62 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 14 14 1 1 5 5 9 9 8 8 10 10 3 3 3 6 6 10 10 28 28 24 24 27 27 27 26 26 13 13 14 14 10 10 15 15 29 29 29 26 26 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 7 7 7 24 24 24 24 10 10 10 10 13 13 13 13 13 27 27 27 27 28 28 28 28 18 18 18 18 18 29 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 7 25 25 25 25 25 25 27 27 27 27 27 27 25 25 25 25 26 26 26 30 30 30 30 24 24 28 28 26 26 26 27 27 30 30 30 30 31 31 31 31 26 26 26 29 29 30 30 30 30 7 7 7 5 9 14 5 9 14 5 9 14 26 6 11 6 11 6 11 13 19 13 19 13 19 9 11 9 11 12 13 18 19 20 19 20 6 8 15 16 7 12 18 14 19 8 20 8 20 21 22 21 22 7 12 13 17 20 8 19 8 19 138.773 18.2934 -98.117 63.7141 -63.1888 -172.3902 -58.1345 174.9626 65.7612 -176.0054 57.0918 -52.1096 46.91 -78.8395 142.8822 158.2248 19.9465 28.218 -110.0603 -28.0173 78.2769 91.658 -162.0478 -136.9919 -30.6976 -14.6452 114.6124 92.6399 -138.1025 145.8253 16.6805 -79.8035 -2.0981 106.9279 -112.3365 -3.3104 -67.4659 49.4369 -174.6149 71.9275 -70.8363 174.9162 36.6556 60.9126 -54.0456 130.0311 21.0294 20.8826 -88.1191 -115.501 -6.8421 122.1731 -129.1679 124.361 -111.035 28.2688 -129.4372 -19.3415 -8.884 103.0005 -119.1595 -7.275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00073 0.00077 0.00094 0.00180 0.00259 0.00308 0.00327 0.00366 0.00446 0.00509 0.00582 0.00605 0.00698 0.00732 0.00826 0.00882 0.00954 0.01016 0.01098 0.01130 0.01210 0.01309 0.01424 0.01534 0.01577 0.01661 0.01755 0.01824 0.01964 0.02019 0.02088 0.02135 0.02243 0.02549 0.02714 0.03071 0.03090 0.03298 0.03399 0.03707 0.03808 0.03846 0.04185 0.04460 0.04668 0.05112 0.05423 0.05957 0.06317 0.06521 0.06910 0.07141 0.07650 0.07947 0.08158 0.08980 0.10168 0.12368 0.13802 0.15996 0.20197 0.23635 0.26650 0.27193 0.28649 0.32013 0.32158 0.38041 0.39041 0.42507 0.43553 0.44549 0.45808 0.46375 0.46643 0.47206 0.48549 0.49051 0.49745 0.50824 0.53484 0.53967 0.53975 0.54027 0.80974 1.78366 Angle between quadratic step and forces= 74.12 degrees. 1 2 3 0.00079539 0.00000239 0.00000000 0.00000266 0.00000076 0.00000076 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 A57 A58 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 D58 D59 D60 D61 D62 2.65656 2.69506 2.65492 2.78600 3.36679 1.81956 1.84912 3.43815 1.84661 2.84657 1.95529 3.32219 1.86615 1.85150 3.47990 1.81796 1.81842 3.68593 1.84144 3.51105 1.85136 1.81869 1.88051 3.22504 1.84830 3.68694 1.84182 2.91434 1.93844 2.83786 1.96341 1.83235 1.83722 1.90967 1.92389 1.94717 1.89877 1.92571 1.85761 1.89334 2.78252 2.82213 2.70994 2.77388 1.93233 1.84732 1.80154 2.03056 2.01188 1.81891 1.94589 1.82810 1.80564 1.92348 2.14775 1.86896 1.86419 1.64704 1.86721 2.19017 2.16007 1.65634 1.82134 1.79907 1.91992 2.10428 1.68834 1.85537 1.86140 1.82257 1.81784 1.89433 1.82070 1.82813 1.89911 1.82327 1.79546 2.92680 3.05186 3.02639 3.06861 3.20756 3.02312 2.98837 3.20673 2.98689 2.98800 3.36520 2.94708 3.25893 3.18960 2.42205 0.31928 -1.71246 1.11202 -1.10285 -3.00878 -1.01464 3.05367 1.14775 -3.07187 0.99644 -0.90948 0.81873 -1.37601 2.49376 2.76154 0.34813 0.49250 -1.92092 -0.48899 1.36619 1.59973 -2.82827 -2.39096 -0.53577 -0.25561 2.00036 1.61687 -2.41034 2.54513 0.29113 -1.39283 -0.03662 1.86624 -1.96064 -0.05778 -1.17750 0.86284 -3.04760 1.25537 -1.23633 3.05286 0.63976 1.06313 -0.94327 2.26947 0.36703 0.36447 -1.53797 -2.01587 -0.11942 2.13232 -2.25441 2.17051 -1.93793 0.49338 -2.25911 -0.33757 -0.15506 1.79770 -2.07973 -0.12697 0.00003 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00016 -0.00002 -0.00000 -0.00188 0.00001 0.00001 0.00107 0.00011 -0.00035 0.00012 -0.00025 0.00004 0.00012 -0.00111 0.00004 0.00001 -0.00186 0.00006 -0.00041 0.00004 0.00001 0.00008 -0.00073 0.00004 0.00190 -0.00004 -0.00093 0.00027 0.00086 -0.00025 0.00002 0.00003 0.00004 -0.00010 0.00010 0.00005 -0.00013 0.00003 0.00166 -0.00057 -0.00061 0.00209 -0.00029 0.00003 0.00013 -0.00026 0.00034 -0.00020 -0.00008 -0.00055 -0.00018 0.00036 0.00019 -0.00040 -0.00019 0.00006 -0.00039 0.00107 0.00206 -0.00097 -0.00161 -0.00007 0.00026 0.00008 0.00101 0.00128 0.00007 -0.00024 -0.00011 0.00033 0.00031 -0.00027 -0.00037 -0.00015 0.00065 0.00002 0.00048 0.00028 0.00002 0.00005 -0.00030 -0.00034 -0.00033 -0.00054 0.00003 -0.00018 0.00038 -0.00090 0.00053 0.00021 0.00038 0.00045 0.00045 0.00016 -0.00036 -0.00022 0.00013 -0.00039 -0.00025 0.00012 -0.00040 -0.00027 -0.00811 0.00036 0.00086 0.00004 0.00054 0.00008 0.00059 0.00083 0.00102 0.00049 0.00068 0.00082 0.00101 -0.00004 -0.00072 0.00030 -0.00038 0.00922 0.00711 0.00881 -0.00011 -0.00048 0.00006 -0.00031 0.00228 0.00174 -0.00070 -0.00206 -0.00060 -0.00119 0.00026 -0.00097 -0.00113 -0.00139 -0.00090 -0.00136 -0.00087 -0.00032 -0.00018 -0.00184 -0.00170 0.00357 0.00395 0.00437 -0.00388 -0.00396 0.00043 0.00049 0.00067 0.00073 0.00003 0.00016 -0.00002 -0.00000 -0.00188 0.00001 0.00001 0.00107 0.00011 -0.00035 0.00012 -0.00025 0.00004 0.00012 -0.00111 0.00004 0.00001 -0.00186 0.00006 -0.00041 0.00004 0.00001 0.00008 -0.00073 0.00004 0.00190 -0.00004 -0.00093 0.00027 0.00086 -0.00025 0.00002 0.00003 0.00004 -0.00010 0.00010 0.00005 -0.00013 0.00003 0.00165 -0.00058 -0.00061 0.00209 -0.00029 0.00003 0.00013 -0.00026 0.00033 -0.00020 -0.00008 -0.00055 -0.00018 0.00036 0.00019 -0.00040 -0.00019 0.00006 -0.00040 0.00107 0.00206 -0.00097 -0.00161 -0.00007 0.00026 0.00008 0.00101 0.00128 0.00007 -0.00023 -0.00011 0.00033 0.00031 -0.00027 -0.00037 -0.00015 0.00065 0.00002 0.00048 0.00028 0.00002 0.00005 -0.00030 -0.00034 -0.00033 -0.00054 0.00003 -0.00018 0.00038 -0.00090 0.00053 0.00021 0.00038 0.00045 0.00046 0.00016 -0.00036 -0.00022 0.00013 -0.00039 -0.00025 0.00012 -0.00040 -0.00026 -0.00811 0.00036 0.00086 0.00004 0.00054 0.00008 0.00059 0.00083 0.00102 0.00049 0.00068 0.00082 0.00101 -0.00004 -0.00072 0.00030 -0.00038 0.00922 0.00711 0.00881 -0.00011 -0.00048 0.00006 -0.00031 0.00228 0.00174 -0.00070 -0.00206 -0.00060 -0.00119 0.00026 -0.00097 -0.00113 -0.00139 -0.00090 -0.00136 -0.00087 -0.00032 -0.00018 -0.00184 -0.00170 0.00357 0.00395 0.00437 -0.00388 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1.61717 -2.41073 2.55435 0.29824 -1.38403 -0.03672 1.86577 -1.96058 -0.05809 -1.17522 0.86458 -3.04830 1.25331 -1.23693 3.05167 0.64003 1.06216 -0.94440 2.26808 0.36613 0.36312 -1.53884 -2.01620 -0.11960 2.13048 -2.25611 2.17408 -1.93398 0.49775 -2.26299 -0.34153 -0.15463 1.79819 -2.07906 -0.12625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.004871 0.000796 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.478064e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1134.9471529060 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) -0.0369254803 0.000000 1.405792 0.000000 1.426162 2.311525 0.000000 1.404923 2.305645 2.301868 0.000000 2.026042 2.629389 2.581870 3.153197 0.000000 4.090440 4.597986 5.346769 3.375777 4.497065 0.000000 2.611317 3.745127 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3.590793 2.164874 4.246348 5.147164 5.046786 4.963109 1.518359 0.000000 1.474286 2.381870 2.380925 2.306350 0.962872 3.672562 3.419379 4.121337 1.758030 4.501868 3.246885 4.811218 3.120362 1.857967 5.804863 4.407497 4.636612 4.397572 3.562062 4.413525 3.548619 3.541710 0.000000 4.573486 5.190137 5.717274 3.609241 5.199783 0.978510 5.602497 1.506340 3.221587 0.979772 3.453327 6.427853 4.708423 4.074820 3.453099 3.037340 3.356775 4.290326 3.036534 2.871595 4.363624 3.335086 4.312345 0.000000 3.373660 3.543585 4.748401 3.298237 3.319778 1.819389 5.508174 3.562671 0.987523 3.078982 0.962022 6.807231 4.939377 3.645121 4.787991 3.499224 4.760676 5.351092 4.137699 4.649713 3.145554 1.977243 2.734037 2.781956 0.000000 3.350569 4.562171 2.718269 2.936947 4.537911 5.587149 0.977185 4.472370 5.169937 5.365824 6.683419 0.962265 1.950508 3.122086 5.807674 5.156301 3.415232 1.951046 3.325995 3.269007 5.428106 5.955318 3.981209 5.506517 5.857856 0.000000 3.381045 4.751780 3.534188 3.186827 3.390660 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4.680055 2.993537 4.641677 3.363686 5.403320 4.682608 3.160267 3.259076 3.587431 6.733810 5.914399 5.141156 3.124496 1.706620 3.988957 4.962144 5.414378 5.081134 0.969637 0.972213 4.000892 3.815583 2.901831 5.873654 5.770640 2.689473 4.852386 5.342221 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6243,1.6837,-.1199;.1942,2.6966,-.6493;-1.9764,1.9139,-.511;-.2201,.4289,-.6055;-.8439,2.4284,1.7515;2.1198,-.9365,1.4084;-2.7102,.3518,-.953;.6148,-2.3412,1.1474;1.1492,1.1857,1.6928;2.1847,-1.7568,.0939;2.5029,1.2657,2.4803;-3.8364,-.6723,-1.281;-2.5411,-.7372,1.0054;-1.4825,.0835,1.7726;2.5685,-1.6244,-2.3464;2.1459,-.33,-1.5716;.1254,-1.8146,-1.7028;-1.414,-1.6262,-1.4848;-.9787,-1.916,1.4264;-.5315,-2.588,.0042;1.8759,1.8491,-1.2576;2.6686,1.2031,-.1352;-.5205,1.6156,1.3492;2.0346,-1.8461,1.0579;2.0795,.8556,1.72;-2.959,-.5914,-.8943;-1.9538,-.7754,1.782;1.958,-1.3017,-1.676;-.6963,-2.285,-1.4574;-.369,-2.639,1.0291;2.617,1.2426,-1.1053; 0.5137564 0.4995107 0.3795432 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= 1.44D-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 -1012.99837868930 -1012.99837869 1 1.009876664440e+03 -4.672070395426e+03 1.514285124871e+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 84.48% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.47D+01 1.02D+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= 3.04D+00 1.82D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.96D-02 1.28D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.19D-04 1.22D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.14D-07 4.49D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.38D-10 1.15D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.96D-13 3.27D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.17D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.292 0.616 91.938 0.786 2.788 89.827 113.374 -0.402 110.731 1.250 3.292 109.761 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10970.900S Wed Mar 13 18:24:36 2024 -24.64650 -24.64061 -24.63984 -19.18054 -19.16001 -19.15849 -19.14579 -19.14208 -19.14104 -19.13928 -19.13894 -19.12696 -6.85755 -1.20014 -1.15669 -1.15450 -1.08926 -1.04975 -1.04895 -1.03903 -1.03278 -1.02934 -1.02207 -1.01865 -1.01255 -0.58763 -0.58414 -0.57597 -0.57474 -0.57078 -0.55867 -0.55338 -0.55151 -0.54757 -0.53613 -0.52687 -0.50458 -0.49867 -0.45998 -0.45148 -0.44046 -0.43357 -0.43076 -0.42196 -0.41756 -0.41415 -0.40548 -0.40405 -0.39384 -0.38571 -0.38307 -0.37040 -0.36816 -0.35494 -0.35394 -0.34392 -0.34015 -0.33822 -0.33645 -0.33543 -0.32324 -0.02361 -0.00182 0.00899 0.02863 0.03704 0.06052 0.06842 0.07517 0.07779 0.08899 0.09273 0.10892 0.12171 0.12732 0.13102 0.13178 0.13344 0.14413 0.14875 0.15428 0.16360 0.16887 0.17303 0.18043 0.18367 0.18831 0.19499 0.19810 0.20206 0.21096 0.21192 0.21605 0.21812 0.22166 0.22551 0.23270 0.24200 0.24612 0.25004 0.25115 0.25477 0.25886 0.26145 0.27207 0.27417 0.27879 0.28309 0.29035 0.29439 0.29662 0.30140 0.30792 0.31668 0.32892 0.33164 0.34436 0.35247 0.35959 0.37094 0.37863 0.39218 0.40822 0.42242 0.42719 0.44131 0.44898 0.45183 0.46141 0.46758 0.48517 0.49083 0.50041 0.51162 0.51668 0.52428 0.53274 0.54108 0.54993 0.55633 0.56410 0.56866 0.57360 0.57791 0.58626 0.59475 0.59855 0.60609 0.61009 0.62237 0.63425 0.64508 0.64728 0.65534 0.66831 0.69797 0.78917 0.92028 0.93918 0.94738 0.95867 0.96052 0.96715 0.97486 0.99001 0.99200 0.99910 1.00187 1.01876 1.02446 1.03263 1.03579 1.03889 1.04679 1.05461 1.06111 1.06556 1.07755 1.08602 1.11191 1.11316 1.11980 1.12718 1.13954 1.16795 1.19542 1.23507 1.24436 1.25705 1.26485 1.27574 1.28907 1.29720 1.30438 1.31528 1.31800 1.32549 1.33640 1.36235 1.37359 1.38521 1.38673 1.39206 1.40275 1.40626 1.41612 1.41865 1.43422 1.44592 1.46922 1.47273 1.49835 1.50136 1.51442 1.51847 1.53665 1.54045 1.54314 1.56518 1.57071 1.58403 1.60142 1.61543 1.62472 1.63672 1.64933 1.65874 1.67564 1.68888 1.69731 1.71581 1.72384 1.72694 1.74846 1.76628 1.76886 1.79042 1.80860 1.82479 1.82738 1.85469 1.88126 1.92223 1.98982 2.01182 2.02535 2.03158 2.06200 2.13457 2.14655 2.15939 2.17548 2.19889 2.20746 2.21934 2.24387 2.27773 2.28686 2.31267 2.32917 2.34106 2.37518 2.38867 2.40144 2.44131 2.45049 2.46083 2.49326 2.51384 2.54044 2.63336 2.64720 2.65772 2.66693 2.69017 2.69356 2.69692 2.73391 2.75881 2.77097 2.79476 2.82543 2.84018 2.86148 2.95435 3.04327 3.06678 3.07376 3.07634 3.09812 3.10872 3.11519 3.12197 3.12702 3.13257 3.13730 3.14917 3.15902 3.16395 3.18044 3.18785 3.21845 3.29002 3.29128 3.29768 3.30374 3.32358 3.33058 3.33463 3.35095 3.35334 3.49297 3.50467 3.65609 3.67204 3.67566 3.69275 3.71961 3.72886 3.76127 3.78564 3.80966 3.81557 3.83267 3.84256 3.85205 3.87131 3.87601 3.88160 3.88932 3.90199 3.90733 3.91717 3.92077 3.92261 3.93986 3.95013 3.97039 3.98143 4.09748 4.23992 4.25424 4.37334 4.65540 4.69413 4.97379 4.98548 4.99033 5.00166 5.00774 5.01639 5.03989 5.13128 5.22531 5.30322 5.37528 5.39164 5.40833 5.42515 5.44791 5.45818 5.49214 5.55812 5.63306 5.64194 5.65136 5.65440 5.67160 5.69195 5.72986 5.73063 5.73777 6.34049 6.37204 6.40243 6.44395 6.46333 6.50660 6.57589 6.65489 6.69803 14.57595 49.88182 49.88793 49.90007 49.90588 49.91853 49.93051 49.93619 49.95591 49.97643 66.83571 66.84482 66.87992 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.787236 -0.370180 -0.362102 -0.386284 0.293782 0.374951 0.297664 0.469873 0.363651 0.327494 0.302344 0.313993 0.322228 0.351323 0.306633 0.414457 0.362222 0.342971 0.467778 0.447396 0.282650 0.329718 -0.748598 -0.627500 -0.725681 -0.682339 -0.629417 -0.772106 -0.598577 -0.669869 -0.585711 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.787236 -0.370180 -0.362102 -0.386284 -0.454816 0.074945 -0.059686 -0.070682 0.044134 -0.051016 0.106616 0.715177 0.026657 0.00000 -1.42264223e-01 1.40204136e-01 4.22993617e-01 9.72920648e+01 6.16323110e-01 9.19377067e+01 7.85877280e-01 2.78811701e+00 8.98267803e+01 -6.6342 -5.8007 -3.1438 0.0009 0.0011 0.0011 50.6629 61.3140 71.5612 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 50.6593 61.3131 71.5610 78.0791 80.6653 88.4086 102.3318 110.1762 112.9769 131.6575 146.0467 149.9338 157.4700 170.4199 178.9462 190.3058 199.8929 211.8282 224.1267 238.1882 285.3225 303.1476 317.6796 329.6148 342.3570 353.9109 364.4325 371.1803 386.6304 395.2886 400.1435 448.8099 465.1936 486.5448 497.3215 518.9159 543.5411 556.9119 564.3298 602.9504 649.6128 659.7469 703.6205 725.2391 740.3324 745.5831 758.0050 781.5249 812.0196 850.8620 873.6464 953.7379 962.6181 998.7782 1001.5451 1024.2179 1049.5361 1071.7925 1175.2987 1420.3434 1629.7904 1649.2943 1660.7671 1673.8800 1698.4796 1715.1975 1731.0793 1814.9720 1862.1903 2425.7947 2558.7077 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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/ CONF7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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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2.247165 3.542916 4.217596 4.919655 5.623900 2.628612 0.000000 2.622680 3.937653 2.967982 2.714440 2.430361 3.761632 3.001329 3.266279 2.854287 4.433185 4.216827 3.928923 1.543608 0.000000 5.108350 5.214218 6.045189 3.875972 6.697938 3.843638 5.806158 4.066611 5.121199 2.473825 5.626182 6.562316 6.174868 6.024409 0.000000 3.719824 3.717539 4.811821 2.666004 5.252718 3.041260 4.942627 3.712419 3.734655 2.193431 4.369386 5.999149 5.364186 4.951779 1.566610 0.000000 3.912328 4.633103 4.442995 2.521288 5.556540 3.798540 3.646416 2.939449 4.645494 2.733478 5.713056 4.144719 3.950339 4.273951 2.533575 2.510727 0.000000 3.666318 4.687273 3.714415 2.534105 5.219004 4.618934 2.423890 3.399340 4.957200 3.931870 6.279047 2.611380 2.874253 3.679404 4.074631 3.789541 1.566162 0.000000 3.933821 5.192376 4.406561 3.194218 4.358643 3.249704 3.715263 1.672625 3.770859 3.436240 4.832712 4.128422 2.002020 2.090901 5.186696 4.611604 3.319879 2.957847 0.000000 4.274535 5.374078 4.756093 3.093618 5.321158 3.424808 3.782230 1.637631 4.462859 2.841946 5.494513 4.030342 2.909625 3.341917 4.008016 3.840648 1.985865 1.980148 1.635302 0.000000 2.751946 1.979005 3.924528 2.614509 4.097330 3.863517 4.833971 4.993268 3.110253 3.863224 3.834742 6.244090 5.596414 4.855767 3.705403 2.218089 4.084752 4.790877 5.434067 5.203446 0.000000 3.327858 2.935533 4.714035 3.027416 4.171187 2.694751 5.506795 4.292408 2.377146 3.007939 2.621498 6.866197 5.675039 4.703691 3.590793 2.164874 4.246348 5.147164 5.046786 4.963109 1.518359 0.000000 1.474286 2.381870 2.380925 2.306350 0.962872 3.672562 3.419379 4.121337 1.758030 4.501868 3.246885 4.811218 3.120362 1.857967 5.804863 4.407497 4.636612 4.397572 3.562062 4.413525 3.548619 3.541710 0.000000 4.573486 5.190137 5.717274 3.609241 5.199783 0.978510 5.602497 1.506340 3.221587 0.979772 3.453327 6.427853 4.708423 4.074820 3.453099 3.037340 3.356775 4.290326 3.036534 2.871595 4.363624 3.335086 4.312345 0.000000 3.373660 3.543585 4.748401 3.298237 3.319778 1.819389 5.508174 3.562671 0.987523 3.078982 0.962022 6.807231 4.939377 3.645121 4.787991 3.499224 4.760676 5.351092 4.137699 4.649713 3.145554 1.977243 2.734037 2.781956 0.000000 3.350569 4.562171 2.718269 2.936947 4.537911 5.587149 0.977185 4.472370 5.169937 5.365824 6.683419 0.962265 1.950508 3.122086 5.807674 5.156301 3.415232 1.951046 3.325995 3.269007 5.428106 5.955318 3.981209 5.506517 5.857856 0.000000 3.381045 4.751780 3.534188 3.186827 3.390660 4.093857 3.053344 3.074395 3.671762 4.575982 4.951260 3.596799 0.974447 0.979696 6.181849 5.315296 4.188906 3.418631 1.542203 2.910135 5.549183 5.381070 2.821032 4.192589 4.350989 2.864730 0.000000 4.242965 4.488993 5.213148 2.980815 5.788959 3.110233 5.004910 3.294928 4.265030 1.841484 4.915590 5.841876 5.267860 5.064468 0.962408 0.995125 1.903251 3.393011 4.315903 3.267402 3.179443 3.025308 4.879045 2.788712 4.025074 5.029213 5.247569 0.000000 4.188640 5.124640 4.490576 2.884010 5.703910 4.238154 3.356028 2.916639 5.037382 3.314369 6.192493 3.534423 3.444409 4.081724 3.447519 3.451522 0.978078 0.974647 2.921016 1.501733 4.873039 5.023617 4.808539 3.738624 5.259629 2.881918 3.788636 2.839028 0.000000 4.480140 5.621684 5.068045 3.479449 5.140619 3.039257 4.284288 1.034696 4.168209 2.859087 5.059708 4.607322 2.887083 3.033936 4.588347 4.291914 2.896163 2.904779 1.025777 1.038994 5.514739 5.034342 4.269325 2.531239 4.322623 3.821052 2.559577 3.810748 2.532834 0.000000 3.416416 2.862129 4.680055 2.993537 4.641677 3.363686 5.403320 4.682608 3.160267 3.259076 3.587431 6.733810 5.914399 5.141156 3.124496 1.706620 3.988957 4.962144 5.414378 5.081134 0.969637 0.972213 4.000892 3.815583 2.901831 5.873654 5.770640 2.689473 4.852386 5.342221 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6243,1.6837,-.1199;.1942,2.6966,-.6493;-1.9764,1.9139,-.511;-.2201,.4289,-.6055;-.8439,2.4284,1.7515;2.1198,-.9365,1.4084;-2.7102,.3518,-.953;.6148,-2.3412,1.1474;1.1492,1.1857,1.6928;2.1847,-1.7568,.0939;2.5029,1.2657,2.4803;-3.8364,-.6723,-1.281;-2.5411,-.7372,1.0054;-1.4825,.0835,1.7726;2.5685,-1.6244,-2.3464;2.1459,-.33,-1.5716;.1254,-1.8146,-1.7028;-1.414,-1.6262,-1.4848;-.9787,-1.916,1.4264;-.5315,-2.588,.0042;1.8759,1.8491,-1.2576;2.6686,1.2031,-.1352;-.5205,1.6156,1.3492;2.0346,-1.8461,1.0579;2.0795,.8556,1.72;-2.959,-.5914,-.8943;-1.9538,-.7754,1.782;1.958,-1.3017,-1.676;-.6963,-2.285,-1.4574;-.369,-2.639,1.0291;2.617,1.2426,-1.1053; 0.5137564 0.4995107 0.3795432 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= 1.44D-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 -1012.99837868928 -1012.99837869 1 1.009876679451e+03 -4.672070399382e+03 1.514285113816e+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. PT98.100S Wed Mar 13 18:24:49 2024 -24.64650 -24.64061 -24.63984 -19.18054 -19.16001 -19.15849 -19.14579 -19.14208 -19.14104 -19.13928 -19.13894 -19.12696 -6.85755 -1.20014 -1.15669 -1.15450 -1.08926 -1.04975 -1.04895 -1.03903 -1.03278 -1.02934 -1.02207 -1.01865 -1.01255 -0.58763 -0.58414 -0.57597 -0.57474 -0.57078 -0.55867 -0.55338 -0.55151 -0.54757 -0.53613 -0.52687 -0.50458 -0.49867 -0.45998 -0.45148 -0.44046 -0.43357 -0.43076 -0.42196 -0.41756 -0.41415 -0.40548 -0.40405 -0.39384 -0.38571 -0.38307 -0.37040 -0.36816 -0.35494 -0.35394 -0.34392 -0.34015 -0.33822 -0.33645 -0.33543 -0.32324 -0.02361 -0.00182 0.00899 0.02863 0.03704 0.06052 0.06842 0.07517 0.07779 0.08899 0.09273 0.10892 0.12171 0.12732 0.13102 0.13178 0.13344 0.14413 0.14875 0.15428 0.16360 0.16887 0.17303 0.18043 0.18367 0.18831 0.19499 0.19810 0.20206 0.21096 0.21192 0.21605 0.21812 0.22166 0.22551 0.23270 0.24200 0.24612 0.25004 0.25115 0.25477 0.25886 0.26145 0.27207 0.27417 0.27879 0.28309 0.29035 0.29439 0.29662 0.30140 0.30792 0.31668 0.32892 0.33164 0.34436 0.35247 0.35959 0.37094 0.37863 0.39218 0.40822 0.42242 0.42719 0.44131 0.44898 0.45183 0.46141 0.46758 0.48517 0.49083 0.50041 0.51162 0.51668 0.52428 0.53274 0.54108 0.54993 0.55633 0.56410 0.56866 0.57360 0.57791 0.58626 0.59475 0.59855 0.60609 0.61009 0.62237 0.63425 0.64508 0.64728 0.65534 0.66831 0.69797 0.78917 0.92028 0.93918 0.94738 0.95867 0.96052 0.96715 0.97486 0.99001 0.99200 0.99910 1.00187 1.01876 1.02446 1.03263 1.03579 1.03889 1.04679 1.05461 1.06111 1.06556 1.07755 1.08602 1.11191 1.11316 1.11980 1.12718 1.13954 1.16795 1.19542 1.23507 1.24436 1.25705 1.26485 1.27574 1.28907 1.29720 1.30438 1.31528 1.31800 1.32549 1.33640 1.36235 1.37359 1.38521 1.38673 1.39206 1.40275 1.40626 1.41612 1.41865 1.43422 1.44592 1.46922 1.47272 1.49835 1.50136 1.51442 1.51847 1.53665 1.54045 1.54314 1.56518 1.57071 1.58403 1.60142 1.61543 1.62472 1.63672 1.64933 1.65874 1.67564 1.68888 1.69731 1.71581 1.72384 1.72694 1.74846 1.76628 1.76886 1.79042 1.80860 1.82479 1.82738 1.85469 1.88126 1.92223 1.98982 2.01182 2.02535 2.03158 2.06200 2.13457 2.14655 2.15939 2.17548 2.19889 2.20746 2.21934 2.24387 2.27773 2.28686 2.31267 2.32917 2.34106 2.37518 2.38867 2.40144 2.44131 2.45049 2.46083 2.49326 2.51384 2.54044 2.63336 2.64720 2.65772 2.66693 2.69017 2.69356 2.69692 2.73391 2.75881 2.77097 2.79476 2.82543 2.84018 2.86148 2.95435 3.04327 3.06678 3.07376 3.07634 3.09812 3.10872 3.11519 3.12197 3.12702 3.13257 3.13730 3.14917 3.15902 3.16395 3.18044 3.18785 3.21845 3.29002 3.29128 3.29768 3.30374 3.32358 3.33058 3.33463 3.35095 3.35334 3.49297 3.50467 3.65609 3.67204 3.67566 3.69275 3.71961 3.72886 3.76127 3.78564 3.80966 3.81557 3.83267 3.84256 3.85205 3.87131 3.87601 3.88160 3.88932 3.90199 3.90733 3.91717 3.92077 3.92261 3.93986 3.95013 3.97039 3.98143 4.09748 4.23992 4.25424 4.37334 4.65540 4.69413 4.97379 4.98548 4.99033 5.00166 5.00774 5.01639 5.03989 5.13128 5.22531 5.30322 5.37528 5.39164 5.40833 5.42515 5.44791 5.45818 5.49214 5.55812 5.63306 5.64194 5.65136 5.65440 5.67160 5.69195 5.72986 5.73063 5.73777 6.34049 6.37204 6.40243 6.44395 6.46333 6.50660 6.57589 6.65489 6.69803 14.57595 49.88182 49.88793 49.90007 49.90588 49.91853 49.93051 49.93619 49.95591 49.97643 66.83571 66.84482 66.87992 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.787236 -0.370179 -0.362101 -0.386284 0.293782 0.374951 0.297665 0.469873 0.363651 0.327494 0.302344 0.313993 0.322228 0.351323 0.306633 0.414458 0.362222 0.342971 0.467778 0.447396 0.282650 0.329719 -0.748598 -0.627499 -0.725681 -0.682340 -0.629417 -0.772107 -0.598577 -0.669870 -0.585712 -0.00000 -0.3616 0.3564 1.0751 1.1890 -70.9029 -91.5068 -74.2994 0.2161 5.9398 14.0342 8.0001 -12.6038 4.6037 0.2161 5.9398 14.0342 -53.3187 24.6151 -4.6082 4.9801 -10.7587 -23.0351 23.7712 22.3103 16.3724 17.6611 -1345.3713 -1559.6998 -743.1123 19.6319 129.5575 -16.7497 68.0323 40.7540 64.2410 -514.6844 -324.6413 -363.4461 105.0395 -33.4251 -19.8023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9983787 RMSD=4.497e-09 Dipole=0.4007832,0.2179411,0.1034136 Quadrupole=3.7325615,-11.0200561,7.2874946,3.3498291,0.9996029,9.4544947 PG=C01[X(B1F3H18O9)] 0 1.2075591558 -1.1924971565 0.3691887054 0 0.9693374848 -2.1430229197 1.3771584272 0 1.9553861883 -1.7961415463 -0.6845224644 0 -0.0092180554 -0.7214120491 -0.151713759 0 2.7960074669 -0.258968662 1.2119234728 0 -1.0981959542 1.9584552248 1.58848901 0 1.2967498539 -1.2305688692 -2.2403272066 0 -1.0914313465 2.4721386241 -0.4221381363 0 0.8392723917 0.7174558365 2.070912646 0 -2.3237752001 1.480544145 0.7669493335 0 0.4827536829 1.4277810135 3.4226447056 0 1.2431451942 -0.9647272521 -3.7736824042 0 1.6744515252 0.9768618123 -2.0550172386 0 1.9007961809 1.1678208057 -0.5400824262 0 -3.8426276701 -0.424452197 0.3381303793 0 -2.4319896705 -0.7016351554 0.9606554416 0 -2.07836364 -0.098514538 -1.4507635899 0 -0.8995274315 -0.2318844653 -2.4732215291 0 0.2861785682 2.2291595815 -1.3391048127 0 -1.1534313584 1.6197690909 -1.8190835582 0 -0.8802915101 -1.8738537048 2.0274529071 0 -1.1067151734 -0.5131897089 2.6620717114 0 1.920977049 -0.013726794 0.8936464882 0 -1.7451908608 2.2567254052 0.9177330599 0 0.0949891681 1.0565155067 2.6243415871 0 0.959604818 -0.6172779977 -2.9223084342 0 1.7208016181 1.6638732035 -1.3655150177 0 -2.9132491141 -0.1879272329 0.2572578138 0 -1.6945860758 0.2907373544 -2.2618332559 0 -0.7133763107 2.4549665443 -1.3851410854 0 -1.5913489743 -1.2861108995 2.3260352295 Gaussian 16 13-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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2076,-1.1925,.3692;.9693,-2.143,1.3772;1.9554,-1.7961,-.6845;-.0092,-.7214,-.1517;2.796,-.259,1.2119;-1.0982,1.9585,1.5885;1.2968,-1.2306,-2.2403;-1.0914,2.4721,-.4221;.8393,.7175,2.0709;-2.3238,1.4805,.7669;.4828,1.4278,3.4226;1.2431,-.9647,-3.7737;1.6745,.9769,-2.055;1.9008,1.1678,-.5401;-3.8426,-.4245,.3381;-2.432,-.7016,.9607;-2.0784,-.0985,-1.4508;-.8995,-.2319,-2.4732;.2862,2.2292,-1.3391;-1.1534,1.6198,-1.8191;-.8803,-1.8739,2.0275;-1.1067,-.5132,2.6621;1.921,-.0137,.8936;-1.7452,2.2567,.9177;.095,1.0565,2.6243;.9596,-.6173,-2.9223;1.7208,1.6639,-1.3655;-2.9132,-.1879,.2573;-1.6946,.2907,-2.2618;-.7134,2.455,-1.3851;-1.5913,-1.2861,2.326; 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/ CONF7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1134.9471529060 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) -0.0369254803 0.000000 1.405792 0.000000 1.426162 2.311525 0.000000 1.404923 2.305645 2.301868 0.000000 2.026042 2.629389 2.581870 3.153197 0.000000 4.090440 4.597986 5.346769 3.375777 4.497065 0.000000 2.611317 3.745127 1.781629 2.515373 3.887135 5.528605 0.000000 4.397853 5.365068 5.250729 3.382762 5.024071 2.075220 4.766473 0.000000 2.584457 2.946277 3.893110 2.780350 2.349485 2.350871 4.752986 3.608577 0.000000 4.446761 4.934287 5.581636 3.324113 5.425503 1.550926 5.431579 1.978853 3.505352 0.000000 4.088373 4.143841 5.425048 4.199655 3.617120 2.478940 6.308618 4.283818 1.568071 3.864208 0.000000 4.149280 5.290984 3.277415 3.840088 5.269321 6.540624 1.557152 5.338084 6.095256 6.270535 7.621641 0.000000 3.286469 4.691556 3.105918 3.056377 3.668524 4.682546 2.247165 3.542916 4.217596 4.919655 5.623900 2.628612 0.000000 2.622680 3.937653 2.967982 2.714440 2.430361 3.761632 3.001329 3.266279 2.854287 4.433185 4.216827 3.928923 1.543608 0.000000 5.108350 5.214218 6.045189 3.875972 6.697938 3.843638 5.806158 4.066611 5.121199 2.473825 5.626182 6.562316 6.174868 6.024409 0.000000 3.719824 3.717539 4.811821 2.666004 5.252718 3.041260 4.942627 3.712419 3.734655 2.193431 4.369386 5.999149 5.364186 4.951779 1.566610 0.000000 3.912328 4.633103 4.442995 2.521288 5.556540 3.798540 3.646416 2.939449 4.645494 2.733478 5.713056 4.144719 3.950339 4.273951 2.533575 2.510727 0.000000 3.666318 4.687273 3.714415 2.534105 5.219004 4.618934 2.423890 3.399340 4.957200 3.931870 6.279047 2.611380 2.874253 3.679404 4.074631 3.789541 1.566162 0.000000 3.933821 5.192376 4.406561 3.194218 4.358643 3.249704 3.715263 1.672625 3.770859 3.436240 4.832712 4.128422 2.002020 2.090901 5.186696 4.611604 3.319879 2.957847 0.000000 4.274535 5.374078 4.756093 3.093618 5.321158 3.424808 3.782230 1.637631 4.462859 2.841946 5.494513 4.030342 2.909625 3.341917 4.008016 3.840648 1.985865 1.980148 1.635302 0.000000 2.751946 1.979005 3.924528 2.614509 4.097330 3.863517 4.833971 4.993268 3.110253 3.863224 3.834742 6.244090 5.596414 4.855767 3.705403 2.218089 4.084752 4.790877 5.434067 5.203446 0.000000 3.327858 2.935533 4.714035 3.027416 4.171187 2.694751 5.506795 4.292408 2.377146 3.007939 2.621498 6.866197 5.675039 4.703691 3.590793 2.164874 4.246348 5.147164 5.046786 4.963109 1.518359 0.000000 1.474286 2.381870 2.380925 2.306350 0.962872 3.672562 3.419379 4.121337 1.758030 4.501868 3.246885 4.811218 3.120362 1.857967 5.804863 4.407497 4.636612 4.397572 3.562062 4.413525 3.548619 3.541710 0.000000 4.573486 5.190137 5.717274 3.609241 5.199783 0.978510 5.602497 1.506340 3.221587 0.979772 3.453327 6.427853 4.708423 4.074820 3.453099 3.037340 3.356775 4.290326 3.036534 2.871595 4.363624 3.335086 4.312345 0.000000 3.373660 3.543585 4.748401 3.298237 3.319778 1.819389 5.508174 3.562671 0.987523 3.078982 0.962022 6.807231 4.939377 3.645121 4.787991 3.499224 4.760676 5.351092 4.137699 4.649713 3.145554 1.977243 2.734037 2.781956 0.000000 3.350569 4.562171 2.718269 2.936947 4.537911 5.587149 0.977185 4.472370 5.169937 5.365824 6.683419 0.962265 1.950508 3.122086 5.807674 5.156301 3.415232 1.951046 3.325995 3.269007 5.428106 5.955318 3.981209 5.506517 5.857856 0.000000 3.381045 4.751780 3.534188 3.186827 3.390660 4.093857 3.053344 3.074395 3.671762 4.575982 4.951260 3.596799 0.974447 0.979696 6.181849 5.315296 4.188906 3.418631 1.542203 2.910135 5.549183 5.381070 2.821032 4.192589 4.350989 2.864730 0.000000 4.242965 4.488993 5.213148 2.980815 5.788959 3.110233 5.004910 3.294928 4.265030 1.841484 4.915590 5.841876 5.267860 5.064468 0.962408 0.995125 1.903251 3.393011 4.315903 3.267402 3.179443 3.025308 4.879045 2.788712 4.025074 5.029213 5.247569 0.000000 4.188640 5.124640 4.490576 2.884010 5.703910 4.238154 3.356028 2.916639 5.037382 3.314369 6.192493 3.534423 3.444409 4.081724 3.447519 3.451522 0.978078 0.974647 2.921016 1.501733 4.873039 5.023617 4.808539 3.738624 5.259629 2.881918 3.788636 2.839028 0.000000 4.480140 5.621684 5.068045 3.479449 5.140619 3.039257 4.284288 1.034696 4.168209 2.859087 5.059708 4.607322 2.887083 3.033936 4.588347 4.291914 2.896163 2.904779 1.025777 1.038994 5.514739 5.034342 4.269325 2.531239 4.322623 3.821052 2.559577 3.810748 2.532834 0.000000 3.416416 2.862129 4.680055 2.993537 4.641677 3.363686 5.403320 4.682608 3.160267 3.259076 3.587431 6.733810 5.914399 5.141156 3.124496 1.706620 3.988957 4.962144 5.414378 5.081134 0.969637 0.972213 4.000892 3.815583 2.901831 5.873654 5.770640 2.689473 4.852386 5.342221 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6243,1.6837,-.1199;.1942,2.6966,-.6493;-1.9764,1.9139,-.511;-.2201,.4289,-.6055;-.8439,2.4284,1.7515;2.1198,-.9365,1.4084;-2.7102,.3518,-.953;.6148,-2.3412,1.1474;1.1492,1.1857,1.6928;2.1847,-1.7568,.0939;2.5029,1.2657,2.4803;-3.8364,-.6723,-1.281;-2.5411,-.7372,1.0054;-1.4825,.0835,1.7726;2.5685,-1.6244,-2.3464;2.1459,-.33,-1.5716;.1254,-1.8146,-1.7028;-1.414,-1.6262,-1.4848;-.9787,-1.916,1.4264;-.5315,-2.588,.0042;1.8759,1.8491,-1.2576;2.6686,1.2031,-.1352;-.5205,1.6156,1.3492;2.0346,-1.8461,1.0579;2.0795,.8556,1.72;-2.959,-.5914,-.8943;-1.9538,-.7754,1.782;1.958,-1.3017,-1.676;-.6963,-2.285,-1.4574;-.369,-2.639,1.0291;2.617,1.2426,-1.1053; 0.5137564 0.4995107 0.3795432 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= 1.44D-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 -1012.99837868928 -1012.99837869 1 1.009876679451e+03 -4.672070399382e+03 1.514285113816e+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. 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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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.787236 -0.370179 -0.362101 -0.386284 0.293782 0.374951 0.297665 0.469873 0.363651 0.327494 0.302344 0.313993 0.322228 0.351323 0.306633 0.414458 0.362222 0.342971 0.467778 0.447396 0.282650 0.329719 -0.748598 -0.627499 -0.725681 -0.682340 -0.629417 -0.772107 -0.598577 -0.669870 -0.585712 -0.00000 -0.3616 0.3564 1.0751 1.1890 -70.9029 -91.5068 -74.2994 0.2161 5.9398 14.0342 8.0001 -12.6038 4.6037 0.2161 5.9398 14.0342 -53.3187 24.6151 -4.6082 4.9801 -10.7587 -23.0351 23.7712 22.3103 16.3724 17.6611 -1345.3713 -1559.6998 -743.1123 19.6319 129.5575 -16.7497 68.0323 40.7540 64.2410 -514.6844 -324.6413 -363.4461 105.0395 -33.4251 -19.8023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9983787 RMSD=4.497e-09 Dipole=0.4007832,0.2179411,0.1034136 Quadrupole=3.7325615,-11.0200561,7.2874946,3.3498291,0.9996029,9.4544947 PG=C01 [X(B1F3H18O9)] 0 1.2075591558 -1.1924971565 0.3691887054 0 0.9693374848 -2.1430229197 1.3771584272 0 1.9553861883 -1.7961415463 -0.6845224644 0 -0.0092180554 -0.7214120491 -0.151713759 0 2.7960074669 -0.258968662 1.2119234728 0 -1.0981959542 1.9584552248 1.58848901 0 1.2967498539 -1.2305688692 -2.2403272066 0 -1.0914313465 2.4721386241 -0.4221381363 0 0.8392723917 0.7174558365 2.070912646 0 -2.3237752001 1.480544145 0.7669493335 0 0.4827536829 1.4277810135 3.4226447056 0 1.2431451942 -0.9647272521 -3.7736824042 0 1.6744515252 0.9768618123 -2.0550172386 0 1.9007961809 1.1678208057 -0.5400824262 0 -3.8426276701 -0.424452197 0.3381303793 0 -2.4319896705 -0.7016351554 0.9606554416 0 -2.07836364 -0.098514538 -1.4507635899 0 -0.8995274315 -0.2318844653 -2.4732215291 0 0.2861785682 2.2291595815 -1.3391048127 0 -1.1534313584 1.6197690909 -1.8190835582 0 -0.8802915101 -1.8738537048 2.0274529071 0 -1.1067151734 -0.5131897089 2.6620717114 0 1.920977049 -0.013726794 0.8936464882 0 -1.7451908608 2.2567254052 0.9177330599 0 0.0949891681 1.0565155067 2.6243415871 0 0.959604818 -0.6172779977 -2.9223084342 0 1.7208016181 1.6638732035 -1.3655150177 0 -2.9132491141 -0.1879272329 0.2572578138 0 -1.6945860758 0.2907373544 -2.2618332559 0 -0.7133763107 2.4549665443 -1.3851410854 0 -1.5913489743 -1.2861108995 2.3260352295 Gaussian 16 13-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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2076,-1.1925,.3692;.9693,-2.143,1.3772;1.9554,-1.7961,-.6845;-.0092,-.7214,-.1517;2.796,-.259,1.2119;-1.0982,1.9585,1.5885;1.2968,-1.2306,-2.2403;-1.0914,2.4721,-.4221;.8393,.7175,2.0709;-2.3238,1.4805,.7669;.4828,1.4278,3.4226;1.2431,-.9647,-3.7737;1.6745,.9769,-2.055;1.9008,1.1678,-.5401;-3.8426,-.4245,.3381;-2.432,-.7016,.9607;-2.0784,-.0985,-1.4508;-.8995,-.2319,-2.4732;.2862,2.2292,-1.3391;-1.1534,1.6198,-1.8191;-.8803,-1.8739,2.0275;-1.1067,-.5132,2.6621;1.921,-.0137,.8936;-1.7452,2.2567,.9177;.095,1.0565,2.6243;.9596,-.6173,-2.9223;1.7208,1.6639,-1.3655;-2.9132,-.1879,.2573;-1.6946,.2907,-2.2618;-.7134,2.455,-1.3851;-1.5913,-1.2861,2.326; 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/ CONF7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1134.9471529060 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) -0.0369254803 0.000000 1.405792 0.000000 1.426162 2.311525 0.000000 1.404923 2.305645 2.301868 0.000000 2.026042 2.629389 2.581870 3.153197 0.000000 4.090440 4.597986 5.346769 3.375777 4.497065 0.000000 2.611317 3.745127 1.781629 2.515373 3.887135 5.528605 0.000000 4.397853 5.365068 5.250729 3.382762 5.024071 2.075220 4.766473 0.000000 2.584457 2.946277 3.893110 2.780350 2.349485 2.350871 4.752986 3.608577 0.000000 4.446761 4.934287 5.581636 3.324113 5.425503 1.550926 5.431579 1.978853 3.505352 0.000000 4.088373 4.143841 5.425048 4.199655 3.617120 2.478940 6.308618 4.283818 1.568071 3.864208 0.000000 4.149280 5.290984 3.277415 3.840088 5.269321 6.540624 1.557152 5.338084 6.095256 6.270535 7.621641 0.000000 3.286469 4.691556 3.105918 3.056377 3.668524 4.682546 2.247165 3.542916 4.217596 4.919655 5.623900 2.628612 0.000000 2.622680 3.937653 2.967982 2.714440 2.430361 3.761632 3.001329 3.266279 2.854287 4.433185 4.216827 3.928923 1.543608 0.000000 5.108350 5.214218 6.045189 3.875972 6.697938 3.843638 5.806158 4.066611 5.121199 2.473825 5.626182 6.562316 6.174868 6.024409 0.000000 3.719824 3.717539 4.811821 2.666004 5.252718 3.041260 4.942627 3.712419 3.734655 2.193431 4.369386 5.999149 5.364186 4.951779 1.566610 0.000000 3.912328 4.633103 4.442995 2.521288 5.556540 3.798540 3.646416 2.939449 4.645494 2.733478 5.713056 4.144719 3.950339 4.273951 2.533575 2.510727 0.000000 3.666318 4.687273 3.714415 2.534105 5.219004 4.618934 2.423890 3.399340 4.957200 3.931870 6.279047 2.611380 2.874253 3.679404 4.074631 3.789541 1.566162 0.000000 3.933821 5.192376 4.406561 3.194218 4.358643 3.249704 3.715263 1.672625 3.770859 3.436240 4.832712 4.128422 2.002020 2.090901 5.186696 4.611604 3.319879 2.957847 0.000000 4.274535 5.374078 4.756093 3.093618 5.321158 3.424808 3.782230 1.637631 4.462859 2.841946 5.494513 4.030342 2.909625 3.341917 4.008016 3.840648 1.985865 1.980148 1.635302 0.000000 2.751946 1.979005 3.924528 2.614509 4.097330 3.863517 4.833971 4.993268 3.110253 3.863224 3.834742 6.244090 5.596414 4.855767 3.705403 2.218089 4.084752 4.790877 5.434067 5.203446 0.000000 3.327858 2.935533 4.714035 3.027416 4.171187 2.694751 5.506795 4.292408 2.377146 3.007939 2.621498 6.866197 5.675039 4.703691 3.590793 2.164874 4.246348 5.147164 5.046786 4.963109 1.518359 0.000000 1.474286 2.381870 2.380925 2.306350 0.962872 3.672562 3.419379 4.121337 1.758030 4.501868 3.246885 4.811218 3.120362 1.857967 5.804863 4.407497 4.636612 4.397572 3.562062 4.413525 3.548619 3.541710 0.000000 4.573486 5.190137 5.717274 3.609241 5.199783 0.978510 5.602497 1.506340 3.221587 0.979772 3.453327 6.427853 4.708423 4.074820 3.453099 3.037340 3.356775 4.290326 3.036534 2.871595 4.363624 3.335086 4.312345 0.000000 3.373660 3.543585 4.748401 3.298237 3.319778 1.819389 5.508174 3.562671 0.987523 3.078982 0.962022 6.807231 4.939377 3.645121 4.787991 3.499224 4.760676 5.351092 4.137699 4.649713 3.145554 1.977243 2.734037 2.781956 0.000000 3.350569 4.562171 2.718269 2.936947 4.537911 5.587149 0.977185 4.472370 5.169937 5.365824 6.683419 0.962265 1.950508 3.122086 5.807674 5.156301 3.415232 1.951046 3.325995 3.269007 5.428106 5.955318 3.981209 5.506517 5.857856 0.000000 3.381045 4.751780 3.534188 3.186827 3.390660 4.093857 3.053344 3.074395 3.671762 4.575982 4.951260 3.596799 0.974447 0.979696 6.181849 5.315296 4.188906 3.418631 1.542203 2.910135 5.549183 5.381070 2.821032 4.192589 4.350989 2.864730 0.000000 4.242965 4.488993 5.213148 2.980815 5.788959 3.110233 5.004910 3.294928 4.265030 1.841484 4.915590 5.841876 5.267860 5.064468 0.962408 0.995125 1.903251 3.393011 4.315903 3.267402 3.179443 3.025308 4.879045 2.788712 4.025074 5.029213 5.247569 0.000000 4.188640 5.124640 4.490576 2.884010 5.703910 4.238154 3.356028 2.916639 5.037382 3.314369 6.192493 3.534423 3.444409 4.081724 3.447519 3.451522 0.978078 0.974647 2.921016 1.501733 4.873039 5.023617 4.808539 3.738624 5.259629 2.881918 3.788636 2.839028 0.000000 4.480140 5.621684 5.068045 3.479449 5.140619 3.039257 4.284288 1.034696 4.168209 2.859087 5.059708 4.607322 2.887083 3.033936 4.588347 4.291914 2.896163 2.904779 1.025777 1.038994 5.514739 5.034342 4.269325 2.531239 4.322623 3.821052 2.559577 3.810748 2.532834 0.000000 3.416416 2.862129 4.680055 2.993537 4.641677 3.363686 5.403320 4.682608 3.160267 3.259076 3.587431 6.733810 5.914399 5.141156 3.124496 1.706620 3.988957 4.962144 5.414378 5.081134 0.969637 0.972213 4.000892 3.815583 2.901831 5.873654 5.770640 2.689473 4.852386 5.342221 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6243,1.6837,-.1199;.1942,2.6966,-.6493;-1.9764,1.9139,-.511;-.2201,.4289,-.6055;-.8439,2.4284,1.7515;2.1198,-.9365,1.4084;-2.7102,.3518,-.953;.6148,-2.3412,1.1474;1.1492,1.1857,1.6928;2.1847,-1.7568,.0939;2.5029,1.2657,2.4803;-3.8364,-.6723,-1.281;-2.5411,-.7372,1.0054;-1.4825,.0835,1.7726;2.5685,-1.6244,-2.3464;2.1459,-.33,-1.5716;.1254,-1.8146,-1.7028;-1.414,-1.6262,-1.4848;-.9787,-1.916,1.4264;-.5315,-2.588,.0042;1.8759,1.8491,-1.2576;2.6686,1.2031,-.1352;-.5205,1.6156,1.3492;2.0346,-1.8461,1.0579;2.0795,.8556,1.72;-2.959,-.5914,-.8943;-1.9538,-.7754,1.782;1.958,-1.3017,-1.676;-.6963,-2.285,-1.4574;-.369,-2.639,1.0291;2.617,1.2426,-1.1053; 0.5137564 0.4995107 0.3795432 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= 2.87D-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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00548007496 -1013.04773851597 -0.042258441006 -1013.04794768994 -0.000209173969 -1013.04826296055 -0.000315270614 -1013.04827928085 -0.000016320297 -1013.04828071872 -0.000001437870 -1013.04828083216 -0.000000113447 -1013.04828085118 -0.000000019019 -1013.04828085120 -0.000000000020 -1013.04828085129 -0.000000000088 -1013.04828085 10 1.009728102572e+03 -4.672345902241e+03 1.514659291392e+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. PT3278.300S Wed Mar 13 18:46:56 2024 -24.64272 -24.63618 -24.63564 -19.17971 -19.15734 -19.15602 -19.14435 -19.14090 -19.13910 -19.13847 -19.13672 -19.12561 -6.84505 -1.19391 -1.15142 -1.14899 -1.08728 -1.04650 -1.04542 -1.03665 -1.03005 -1.02751 -1.01968 -1.01459 -1.00992 -0.58570 -0.57894 -0.57313 -0.57202 -0.56683 -0.55629 -0.55137 -0.54913 -0.54559 -0.53311 -0.52227 -0.49958 -0.49340 -0.45852 -0.44932 -0.43957 -0.43121 -0.42910 -0.41942 -0.41597 -0.41252 -0.40384 -0.40264 -0.39232 -0.38258 -0.38065 -0.36775 -0.36521 -0.35294 -0.35211 -0.34305 -0.33970 -0.33820 -0.33673 -0.33266 -0.32242 -0.02254 -0.00125 0.00848 0.02780 0.03632 0.05948 0.06747 0.07439 0.07583 0.08839 0.09234 0.10846 0.12039 0.12593 0.12967 0.13029 0.13194 0.14255 0.14782 0.15285 0.16119 0.16662 0.17143 0.17673 0.18169 0.18504 0.18953 0.19123 0.19932 0.20598 0.20757 0.21290 0.21345 0.21748 0.22240 0.22782 0.23946 0.24178 0.24699 0.24838 0.24908 0.25439 0.25688 0.26519 0.26900 0.27045 0.27784 0.28563 0.28946 0.29156 0.29333 0.29986 0.30551 0.30873 0.32181 0.32686 0.34291 0.34768 0.36074 0.37095 0.37962 0.38454 0.40134 0.40976 0.41891 0.42097 0.42600 0.43349 0.44035 0.45133 0.46363 0.46724 0.47272 0.47608 0.48508 0.49086 0.49619 0.50059 0.50742 0.51146 0.52311 0.52852 0.53477 0.53777 0.55031 0.55579 0.55906 0.56427 0.57393 0.58012 0.58372 0.59323 0.60401 0.61416 0.61932 0.62232 0.63482 0.64519 0.64798 0.65014 0.67501 0.68930 0.69924 0.71000 0.71522 0.71948 0.72863 0.74001 0.75010 0.76359 0.77039 0.79241 0.80513 0.81821 0.82378 0.82746 0.84000 0.84461 0.85637 0.85895 0.86572 0.87866 0.88429 0.88964 0.89532 0.90788 0.91366 0.91925 0.92604 0.93173 0.93619 0.94021 0.94687 0.95379 0.95598 0.96499 0.96846 0.98277 0.99275 0.99488 1.00121 1.00440 1.01120 1.01936 1.02387 1.02981 1.04016 1.04636 1.05054 1.05706 1.05972 1.06545 1.07643 1.08613 1.09304 1.09766 1.10418 1.10577 1.12182 1.12561 1.13439 1.14672 1.15154 1.15717 1.16492 1.17985 1.19176 1.19657 1.20279 1.21415 1.21979 1.22681 1.23235 1.24285 1.25528 1.25566 1.27915 1.28668 1.29051 1.30231 1.31107 1.31620 1.31971 1.33282 1.34481 1.34652 1.35147 1.35677 1.36742 1.37645 1.38232 1.39266 1.39916 1.41030 1.41693 1.42677 1.43310 1.44286 1.44919 1.45439 1.46242 1.46506 1.47316 1.48329 1.50011 1.50274 1.50571 1.51996 1.52703 1.53310 1.54058 1.55340 1.55584 1.56239 1.58235 1.59072 1.60287 1.61665 1.61986 1.63943 1.64415 1.66046 1.68438 1.69275 1.70547 1.70773 1.72224 1.72939 1.75114 1.76880 1.77450 1.78112 1.78550 1.79875 1.80662 1.83471 1.84921 1.86301 1.87086 1.89046 1.92489 1.94811 1.95699 1.96407 1.97057 2.01266 2.03061 2.05111 2.06729 2.07881 2.08347 2.09140 2.11293 2.11868 2.14205 2.16109 2.18553 2.20670 2.22357 2.24409 2.24960 2.27153 2.30178 2.32119 2.33493 2.36117 2.38311 2.42079 2.55242 2.58379 2.60741 2.67883 2.69137 2.70319 2.73459 2.73795 2.74606 2.75548 2.78037 2.79122 2.81178 2.82861 2.84948 2.85317 2.87209 2.88244 2.92197 2.94654 2.97319 2.99173 3.00285 3.02772 3.03059 3.08424 3.13727 3.15558 3.17708 3.19865 3.21559 3.24448 3.25892 3.27376 3.27536 3.29493 3.29661 3.30359 3.31126 3.34874 3.35745 3.36715 3.37229 3.38650 3.40259 3.41464 3.42375 3.42649 3.42917 3.44629 3.45028 3.45852 3.46361 3.47208 3.47957 3.48390 3.48881 3.49610 3.50091 3.50758 3.52125 3.53974 3.54640 3.54977 3.57060 3.58322 3.58642 3.60884 3.61001 3.62498 3.67663 3.76860 3.80433 3.82806 3.85089 3.88057 3.88656 3.91431 3.93521 3.95332 3.97702 4.01258 4.03600 4.03667 4.05828 4.08025 4.09689 4.10424 4.13212 4.13693 4.14921 4.16012 4.18106 4.19488 4.20599 4.21794 4.24825 4.25402 4.28146 4.29818 4.32032 4.33466 4.35211 4.35769 4.36346 4.37310 4.39192 4.41541 4.43339 4.61947 4.62778 4.63032 4.64375 4.67243 4.67906 4.68130 4.69332 4.70487 4.71406 4.72420 4.73607 4.75798 4.76961 4.78401 4.80220 4.81409 4.82499 4.82564 4.84596 4.85798 4.85903 4.87946 4.89279 4.91070 4.91378 4.92942 4.94616 4.95867 4.96058 4.97322 4.99302 5.02041 5.04061 5.05065 5.06369 5.07203 5.07798 5.09610 5.10574 5.11524 5.12273 5.15272 5.16373 5.16806 5.17616 5.18217 5.21416 5.22959 5.23272 5.25052 5.25540 5.26607 5.26926 5.28458 5.29468 5.29995 5.30664 5.31546 5.33356 5.35260 5.35919 5.36945 5.37987 5.38271 5.39232 5.39838 5.40022 5.40588 5.42454 5.43119 5.43517 5.45363 5.46061 5.47918 5.50033 5.51486 5.52232 5.53490 5.54776 5.55792 5.55917 5.56886 5.57111 5.57891 5.59307 5.59714 5.60452 5.60589 5.61476 5.63052 5.64251 5.66995 5.69987 5.70940 5.71476 5.73313 5.74334 5.75314 5.76009 5.78402 5.80747 5.82684 5.85677 5.87985 5.89905 5.91905 5.93698 5.96635 6.12742 6.45986 6.47505 6.55642 6.56447 6.60690 6.61520 6.65912 6.66382 6.66523 6.69319 6.71070 6.71525 6.73602 6.73743 6.75287 6.77624 6.84200 6.88077 6.88191 6.93029 6.94059 6.95144 6.95938 6.97932 6.99470 7.00201 7.01220 7.02011 7.02668 7.03712 7.05628 7.07343 7.08720 7.09219 7.13103 7.13683 7.15124 7.17002 7.19342 7.26648 7.37317 7.39090 7.39781 7.44132 7.49264 7.67645 8.05789 8.09544 14.34379 14.35295 14.36222 14.37884 14.37961 14.39347 14.39984 14.40529 14.40975 14.41318 14.42045 14.42310 14.42999 14.43916 14.44447 14.44667 14.45676 14.45725 14.46702 14.47120 14.47721 14.48701 14.49392 14.49794 14.50663 14.51141 14.59648 14.66184 14.66598 14.67151 14.67488 14.67867 14.68500 14.69523 14.70566 14.83830 14.85936 14.97760 15.04198 15.04266 15.04505 15.04981 15.05478 15.06200 15.10221 16.05019 19.35354 19.37980 19.38252 19.39097 19.41688 19.42252 19.44531 19.44886 19.47342 19.49989 19.51191 19.52846 19.61781 19.63238 19.69607 50.00132 50.00981 50.02173 50.03842 50.05576 50.06511 50.07516 50.09542 50.17207 67.00906 67.07510 67.09394 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.992389 -0.419888 -0.416304 -0.226383 0.254111 0.374355 0.314970 0.562120 0.422543 0.348794 0.271673 0.272670 0.311075 0.386382 0.278938 0.484089 0.362110 0.347131 0.552172 0.554935 0.272518 0.301268 -0.993430 -0.713695 -0.694227 -0.625541 -0.687761 -0.768107 -0.681149 -0.840174 -0.597584 -0.00000 -0.2887 0.0221 1.1084 1.1456 -70.4883 -89.9394 -73.7882 0.3258 5.5941 13.4350 7.5836 -11.8674 4.2838 0.3258 5.5941 13.4350 -50.5509 21.0940 -3.9069 4.3105 -11.2719 -22.2349 23.2945 20.6819 15.9490 16.8418 -1341.8078 -1539.7083 -741.3947 21.4781 125.1301 -17.7012 64.6114 37.5817 61.0681 -509.7465 -321.7593 -358.6574 100.9185 -32.0657 -18.6178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0482809 RMSD=1.995e-09 Dipole=0.3172597,0.3146453,0.0591403 Quadrupole=3.5553795,-10.5702311,7.0148516,3.1884929,1.0041159,8.8913004 PG=C01 [X(B1F3H18O9)] 0 1.2075591558 -1.1924971565 0.3691887054 0 0.9693374848 -2.1430229197 1.3771584272 0 1.9553861883 -1.7961415463 -0.6845224644 0 -0.0092180554 -0.7214120491 -0.151713759 0 2.7960074669 -0.258968662 1.2119234728 0 -1.0981959542 1.9584552248 1.58848901 0 1.2967498539 -1.2305688692 -2.2403272066 0 -1.0914313465 2.4721386241 -0.4221381363 0 0.8392723917 0.7174558365 2.070912646 0 -2.3237752001 1.480544145 0.7669493335 0 0.4827536829 1.4277810135 3.4226447056 0 1.2431451942 -0.9647272521 -3.7736824042 0 1.6744515252 0.9768618123 -2.0550172386 0 1.9007961809 1.1678208057 -0.5400824262 0 -3.8426276701 -0.424452197 0.3381303793 0 -2.4319896705 -0.7016351554 0.9606554416 0 -2.07836364 -0.098514538 -1.4507635899 0 -0.8995274315 -0.2318844653 -2.4732215291 0 0.2861785682 2.2291595815 -1.3391048127 0 -1.1534313584 1.6197690909 -1.8190835582 0 -0.8802915101 -1.8738537048 2.0274529071 0 -1.1067151734 -0.5131897089 2.6620717114 0 1.920977049 -0.013726794 0.8936464882 0 -1.7451908608 2.2567254052 0.9177330599 0 0.0949891681 1.0565155067 2.6243415871 0 0.959604818 -0.6172779977 -2.9223084342 0 1.7208016181 1.6638732035 -1.3655150177 0 -2.9132491141 -0.1879272329 0.2572578138 0 -1.6945860758 0.2907373544 -2.2618332559 0 -0.7133763107 2.4549665443 -1.3851410854 0 -1.5913489743 -1.2861108995 2.3260352295