Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 9Agua-BF3 CONF119 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0406,-1.8055,-.6364;.5123,-2.8442,-1.3239;-1.1856,-2.1469,.0608;.9335,-1.2949,.2799;-.4142,-.7084,-1.599;-1.0896,.0554,-1.2867;.3579,-.2873,-2.0839;-2.144,1.9638,2.3271;2.6102,3.0423,-.5914;1.2082,-.6008,3.2183;1.6042,.5238,-2.6733;1.8483,1.2157,-2.0263;-1.8917,1.1361,-.915;-1.5157,1.986,-1.2419;2.3619,-.0588,-2.7618;-1.9465,1.2214,.0584;1.8507,2.4835,-.768;1.591,2.06,.1004;-1.633,1.3367,1.8116;-1.7857,.4268,2.2127;.8244,-1.4765,3.3235;1.0855,-1.9486,2.5269;-.6083,3.3714,-1.7333;.2975,3.2131,-1.4124;-.5422,3.4218,-2.689;-1.858,-1.0587,2.7454;-.9675,-1.275,3.088;-1.9529,-1.6104,1.9608;1.0858,1.2079,1.3766;1.05,.3155,.997;.1565,1.4111,1.6053; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212085/Gau-18561.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212085/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF119 #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 9Agua-BF3 CONF119 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 30 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.3628 1.3834 1.4316 1.5066 1.7666 1.0663 1.0042 1.3963 1.5996 0.9592 0.9593 0.962 0.9782 0.9598 1.7862 0.9851 0.9787 1.7275 1.7847 1.0005 1.8331 1.6155 1.006 1.8029 1.5798 0.962 1.8184 0.9739 0.9592 0.9784 0.9638 0.9705 0.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 30 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 29 113.703 108.5825 109.4716 109.1851 107.2479 108.5372 129.0361 119.4403 115.0368 109.1574 108.0252 109.9494 107.0598 111.1111 111.3704 106.0359 122.9732 106.9964 120.2407 108.1013 91.9332 104.6915 118.4597 107.2269 124.285 107.8539 93.7043 103.5083 104.3505 106.1493 102.3944 105.3367 111.2084 105.8242 106.5187 105.562 104.3702 100.8084 111.8462 104.3184 163.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 11 13 13 17 19 17 21 4 5 5 11 13 13 17 19 17 21 4 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 30 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 10 3 7 1 2 1 3 1 10 9 10 3 7 1 2 1 3 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.372 170.0288 172.8929 171.6331 172.2286 173.5757 165.7407 167.6516 181.063 177.7602 185.2797 190.9083 186.2827 169.274 182.2214 176.4039 182.0181 188.2108 181.5992 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 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 16 20 10 10 22 22 18 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 29 4 4 4 5 5 5 5 5 5 29 29 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 26 26 26 26 31 31 30 30 30 6 7 6 7 6 7 18 31 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 19 155.8949 -79.6316 36.9708 163.3889 -63.8042 39.5935 172.4003 -78.2483 54.5586 -73.5401 42.1299 -85.0357 30.3738 48.8148 164.2243 135.5127 18.4764 1.6638 -115.3725 161.4742 33.8391 -70.8606 43.5883 -84.0468 171.2536 -174.973 -49.749 54.1674 68.3083 -166.4678 -62.5514 -47.6167 65.1816 70.5794 -176.6224 -160.9413 84.4519 68.3029 -46.3038 -39.9715 -154.5783 -129.4907 121.585 4.4963 -104.4281 99.8471 -9.0772 -112.7896 137.9021 116.8065 7.4982 20.0614 -89.2469 171.584 -59.9463 49.4151 8.8243 116.728 -98.4159 9.4879 104.6508 -3.459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1095.0768962660 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= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 44 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00100 0.00178 0.00208 0.00357 0.00423 0.00527 0.00559 0.00600 0.00770 0.00891 0.01009 0.01109 0.01286 0.01346 0.01536 0.01804 0.01996 0.02189 0.02504 0.02748 0.02937 0.03237 0.03346 0.03371 0.03446 0.03775 0.03881 0.04150 0.04459 0.04621 0.04842 0.05022 0.05438 0.05725 0.05831 0.06167 0.06412 0.06716 0.06805 0.07009 0.07314 0.07565 0.07634 0.07826 0.08395 0.08559 0.08800 0.09083 0.09263 0.09500 0.10753 0.10895 0.11115 0.11632 0.11821 0.13084 0.14107 0.15425 0.16674 0.17579 0.18732 0.21943 0.25045 0.33771 0.35712 0.36477 0.42677 0.44874 0.45770 0.47125 0.47820 0.49061 0.49443 0.50094 0.51561 0.52294 0.52977 0.53818 0.55057 0.55182 0.55573 0.55650 0.55866 0.55893 0.60012 1.55475 -8.10787660e-08 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 A59 A60 A61 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 2.58513 2.62768 2.74304 2.84463 3.44685 1.98030 1.89152 2.74267 3.06650 1.81787 1.81822 1.81622 1.85390 1.81846 3.37815 1.85660 1.85114 3.33551 3.40164 1.89702 3.46335 3.05402 1.89713 3.48652 3.06210 1.83283 3.46180 1.84681 1.81740 1.84779 1.83099 1.83527 1.84753 2.00358 1.90402 1.90206 1.89523 1.87205 1.88336 2.25699 2.06823 2.00340 1.92283 1.93676 2.00968 1.87690 1.92580 1.97734 1.86345 2.18231 1.86827 2.11501 1.82450 1.61302 1.81335 2.10437 1.87067 2.20778 1.84305 1.53820 1.85479 1.86142 2.29930 1.75866 1.88376 2.08871 1.86247 1.94870 1.88651 1.80732 1.90622 2.07124 1.82298 2.83664 3.08039 3.09991 2.89604 2.97778 2.94647 3.01224 3.00227 2.86304 2.78227 3.25481 3.08975 3.24334 3.34838 3.24094 3.02828 3.16497 3.14355 3.06683 3.16014 3.26760 2.49204 -1.59589 0.42793 2.92627 -1.03439 0.74739 3.06991 -1.29154 1.03099 -1.10886 1.07154 -1.60546 0.52002 0.74254 2.86802 2.49442 0.41829 0.14913 -1.92700 2.77512 0.59257 -1.21843 0.57815 -1.60439 2.86779 -3.00818 -0.85678 0.98280 1.21633 -2.91545 -1.07587 -0.81566 1.27367 1.28237 -2.91148 -2.66896 1.39802 1.23638 -0.97982 -0.59383 -2.81003 -2.22167 2.00994 0.11439 -1.93719 1.77072 -0.28085 -1.93858 2.39700 2.07283 0.12523 0.48707 -1.46053 3.11712 -0.94060 0.90437 0.91685 2.83799 -1.16067 0.76047 1.74645 -0.38100 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00007 0.00005 0.00023 -0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 0.00001 -0.00001 -0.00012 0.00014 -0.00004 0.00013 0.00022 -0.00002 -0.00019 0.00013 0.00001 0.00021 -0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00012 0.00001 0.00002 0.00005 -0.00001 0.00027 -0.00007 -0.00001 -0.00002 -0.00023 0.00001 0.00002 -0.00015 0.00004 -0.00013 -0.00002 0.00010 0.00008 0.00007 -0.00010 -0.00023 0.00003 0.00019 -0.00012 -0.00004 0.00013 0.00001 0.00060 0.00044 -0.00004 0.00009 -0.00003 0.00031 -0.00017 -0.00004 -0.00001 0.00007 0.00003 0.00001 -0.00006 -0.00005 -0.00008 0.00006 0.00000 0.00004 0.00013 0.00001 -0.00039 0.00016 0.00001 -0.00004 0.00014 -0.00004 0.00005 0.00002 0.00006 0.00009 0.00045 0.00011 -0.00036 -0.00031 -0.00026 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0.00003 -0.00009 0.00043 -0.00004 -0.00000 0.00003 0.00001 -0.00002 0.00016 0.00000 0.00012 -0.00004 -0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00009 -0.00008 -0.00011 0.00004 -0.00008 0.00008 -0.00001 0.00004 -0.00005 0.00004 0.00009 -0.00002 -0.00009 -0.00008 0.00010 -0.00019 0.00018 0.00015 0.00017 -0.00010 -0.00005 -0.00007 -0.00002 -0.00008 -0.00003 -0.00012 -0.00009 -0.00007 -0.00006 -0.00002 -0.00001 0.00001 0.00007 -0.00001 0.00005 -0.00006 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00007 -0.00004 -0.00002 -0.00004 -0.00002 0.00011 0.00016 0.00001 0.00006 -0.00005 -0.00013 -0.00003 -0.00010 -0.00007 -0.00014 0.00002 -0.00003 -0.00003 -0.00008 -0.00006 -0.00011 0.00005 -0.00000 0.00002 -0.00004 0.00010 0.00005 0.00006 0.00003 -0.00000 -0.00017 -0.00001 -0.00020 -0.00004 0.00010 -0.00002 0.00007 0.00000 -0.00010 0.00005 0.00034 -0.00002 -0.00001 0.00006 0.00016 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00022 0.00000 -0.00001 -0.00001 0.00020 -0.00004 0.00019 0.00027 -0.00002 -0.00000 0.00018 0.00001 0.00031 -0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00012 0.00001 0.00002 0.00006 -0.00010 0.00030 -0.00011 0.00003 -0.00002 -0.00023 0.00001 0.00000 -0.00022 0.00003 -0.00017 -0.00003 0.00016 0.00012 0.00004 -0.00011 -0.00023 0.00004 0.00021 -0.00013 -0.00010 0.00016 -0.00008 0.00103 0.00040 -0.00004 0.00012 -0.00002 0.00029 -0.00001 -0.00004 0.00011 0.00003 0.00003 -0.00003 -0.00004 -0.00004 -0.00010 0.00010 0.00010 -0.00004 0.00002 0.00005 -0.00047 0.00024 0.00000 0.00000 0.00009 -0.00000 0.00014 0.00000 -0.00003 0.00001 0.00055 -0.00008 -0.00019 -0.00015 -0.00009 0.00006 0.00032 0.00011 0.00037 0.00005 0.00031 -0.00008 -0.00001 -0.00012 -0.00029 0.00024 0.00007 -0.00013 -0.00001 -0.00028 -0.00017 -0.00019 -0.00013 -0.00002 0.00015 0.00021 0.00032 0.00019 -0.00008 0.00008 0.00025 -0.00003 0.00013 0.00017 0.00021 -0.00006 -0.00002 -0.00011 -0.00023 -0.00002 -0.00015 -0.00015 -0.00027 0.00033 0.00020 0.00018 0.00004 0.00022 0.00009 -0.00000 -0.00008 0.00034 0.00026 0.00044 0.00036 -0.00003 -0.00032 -0.00048 0.00064 0.00056 -0.00020 -0.00028 0.00027 0.00009 2.58520 2.62769 2.74293 2.84469 3.44719 1.98028 1.89151 2.74273 3.06666 1.81787 1.81822 1.81624 1.85389 1.81846 3.37838 1.85660 1.85113 3.33550 3.40184 1.89697 3.46355 3.05429 1.89711 3.48652 3.06228 1.83284 3.46211 1.84680 1.81741 1.84777 1.83101 1.83525 1.84753 2.00360 1.90404 1.90194 1.89525 1.87207 1.88343 2.25689 2.06853 2.00329 1.92286 1.93675 2.00945 1.87691 1.92580 1.97712 1.86348 2.18214 1.86824 2.11517 1.82462 1.61306 1.81324 2.10414 1.87072 2.20799 1.84292 1.53810 1.85495 1.86134 2.30033 1.75907 1.88371 2.08882 1.86245 1.94898 1.88650 1.80727 1.90633 2.07127 1.82301 2.83661 3.08035 3.09988 2.89594 2.97788 2.94657 3.01221 3.00229 2.86308 2.78180 3.25505 3.08975 3.24334 3.34847 3.24094 3.02843 3.16497 3.14352 3.06684 3.16070 3.26751 2.49186 -1.59604 0.42784 2.92633 -1.03406 0.74749 3.07028 -1.29149 1.03130 -1.10894 1.07153 -1.60557 0.51973 0.74279 2.86809 2.49429 0.41828 0.14885 -1.92716 2.77492 0.59244 -1.21845 0.57830 -1.60418 2.86811 -3.00799 -0.85686 0.98288 1.21657 -2.91548 -1.07574 -0.81549 1.27389 1.28231 -2.91150 -2.66907 1.39779 1.23636 -0.97997 -0.59397 -2.81030 -2.22134 2.01014 0.11456 -1.93715 1.77094 -0.28077 -1.93858 2.39692 2.07317 0.12549 0.48751 -1.46018 3.11708 -0.94092 0.90390 0.91749 2.83855 -1.16086 0.76020 1.74672 -0.38092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001790 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.947568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 30 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.368 1.3905 1.4516 1.5053 1.824 1.0479 1.0009 1.4514 1.6227 0.962 0.9622 0.9611 0.981 0.9623 1.7876 0.9825 0.9796 1.7651 1.8001 1.0039 1.8327 1.6161 1.0039 1.845 1.6204 0.9699 1.8319 0.9773 0.9617 0.9778 0.9689 0.9712 0.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 30 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 29 114.7969 109.0925 108.9801 108.5889 107.2608 107.9088 129.3158 118.5008 114.7865 110.1701 110.9684 115.1462 107.5385 110.3403 113.2933 106.7681 125.037 107.0443 121.1814 104.5362 92.419 103.8971 120.5715 107.1816 126.4966 105.5992 88.1322 106.2718 106.6518 131.7402 100.764 107.9314 119.674 106.7116 111.6522 108.0892 103.5516 109.2186 118.6734 104.4492 162.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 11 13 13 17 19 17 21 4 5 5 11 13 13 17 19 17 21 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 9 10 3 7 1 2 1 3 1 10 9 10 3 7 1 2 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.4934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6119 165.931 170.6141 168.8205 172.5888 172.0176 164.0398 159.4123 186.4867 177.0297 185.8297 191.848 185.6921 173.5079 181.3394 180.112 175.7166 181.0628 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 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 16 20 10 10 22 22 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 4 4 4 5 5 5 5 5 5 29 29 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 26 26 26 26 31 30 30 30 6 7 6 7 6 7 18 31 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 142.7836 -91.4376 24.5183 167.6629 -59.2661 42.822 175.8931 -73.9998 59.0712 -63.5327 61.3945 -91.9859 29.7951 42.5445 164.3255 142.9195 23.9665 8.5443 -110.4088 159.0024 33.9519 -69.8107 33.1255 -91.925 164.3124 -172.3563 -49.0896 56.3104 69.6905 -167.0429 -61.6429 -46.7341 72.976 73.4742 -166.8156 -152.9203 80.1008 70.8395 -56.1394 -34.0238 -161.0027 -127.2922 115.1612 6.5539 -110.9927 101.4549 -16.0917 -111.0725 137.338 118.7646 7.1751 27.9071 -83.6824 178.5977 -53.8925 51.8169 52.5315 162.6047 -66.5013 43.5719 100.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0340842688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0406,-1.8055,-.6365;.5123,-2.8442,-1.3239;-1.1856,-2.1469,.0608;.9335,-1.2949,.2799;-.4142,-.7084,-1.599;-1.0896,.0553,-1.2867;.3579,-.2873,-2.0839;-2.144,1.9637,2.3271;2.6102,3.0423,-.5914;1.2082,-.6008,3.2183;1.6042,.5238,-2.6733;1.8483,1.2157,-2.0263;-1.8917,1.1362,-.915;-1.5157,1.986,-1.2419;2.3618,-.0588,-2.7618;-1.9465,1.2215,.0584;1.8507,2.4835,-.768;1.5909,2.06,.1004;-1.633,1.3367,1.8116;-1.7857,.4268,2.2127;.8244,-1.4765,3.3235;1.0855,-1.9486,2.5269;-.6083,3.3714,-1.7333;.2975,3.2131,-1.4124;-.5422,3.4218,-2.6889;-1.858,-1.0587,2.7454;-.9675,-1.275,3.088;-1.9529,-1.6104,1.9608;1.0858,1.2079,1.3766;1.05,.3155,.997;.1565,1.4111,1.6053; 0.000000 1.362764 0.000000 1.383373 2.299248 0.000000 1.431582 2.269348 2.294507 0.000000 1.506594 2.344298 2.327981 2.385506 0.000000 2.232955 3.312823 2.583587 2.893191 1.066312 0.000000 2.135157 2.671855 3.231142 2.633308 1.004235 1.687698 0.000000 5.235880 6.595621 4.790871 4.927590 5.054382 4.220565 5.548349 0.000000 5.525446 6.291945 6.462346 4.730952 4.922373 4.805638 4.288049 5.681845 0.000000 4.227302 5.113596 4.253339 3.031725 5.084290 5.099546 5.379120 4.313758 5.454475 0.000000 3.504294 3.788978 4.731948 3.532548 2.597376 3.065790 1.599605 6.413011 3.418940 6.010999 0.000000 3.824627 4.331390 4.986807 3.529694 3.000600 3.244243 2.117534 5.954048 2.444588 5.587066 0.978191 0.000000 3.486781 4.667922 3.497059 3.914059 2.460316 1.396284 2.907465 3.355579 4.899522 5.450752 3.960825 3.902460 0.000000 4.113153 5.239269 4.345913 4.367940 2.932635 1.977599 3.063876 3.623963 4.308372 5.831334 3.731067 3.539116 0.985110 0.000000 3.652391 3.639580 4.991165 3.580490 3.079014 3.755214 2.127818 7.091556 3.793309 6.114391 0.959800 1.558508 4.788648 4.639667 0.000000 3.643895 4.948338 3.453265 3.830914 2.969722 1.975684 3.489466 2.395210 4.949900 4.822647 4.533959 4.329787 0.978679 1.568727 5.306085 0.000000 4.689343 5.521233 5.598827 4.026837 4.001005 3.848436 3.411394 5.080147 0.959329 5.080940 2.744264 1.786199 3.980288 3.435836 3.270980 4.085932 0.000000 4.259931 5.219455 5.040717 3.423373 3.817355 3.623270 3.435372 4.349406 1.575598 4.116669 3.170711 2.302625 3.743461 3.385073 3.643568 3.635751 1.000526 0.000000 4.289780 5.649205 3.924423 3.982271 4.159325 3.396540 4.666517 0.959207 5.166080 3.715519 5.590602 5.183058 2.746202 3.123994 6.230738 1.784750 4.483980 3.720917 0.000000 4.018241 5.337398 3.408069 3.754217 4.206973 3.587211 4.854473 1.582298 5.833313 3.321250 5.947587 5.638945 3.208885 3.799756 6.494861 2.301804 5.132058 4.304712 1.005998 0.000000 4.066620 4.854490 3.890317 3.050924 5.133686 5.221446 5.556237 4.651843 6.239812 0.961952 6.369498 6.075926 5.671680 6.189315 6.434591 5.061397 5.785772 4.845852 4.029716 3.415994 0.000000 3.360880 3.994954 3.358446 2.345080 4.561832 4.826011 4.954698 5.077004 6.079257 1.519732 5.781324 5.597005 5.497834 6.037465 5.759384 5.033476 5.575385 4.712902 4.323752 3.739648 0.962027 0.000000 5.322177 6.328993 5.831264 5.310781 4.086539 3.380394 3.800333 4.563644 3.430904 6.602740 3.726585 3.281424 2.704228 1.727457 4.652467 3.102124 2.786956 3.149490 4.213849 5.062374 7.150231 7.022837 0.000000 5.089513 6.061729 5.753258 4.857012 3.989890 3.451293 3.564796 4.637436 2.460019 6.067810 3.244947 2.602212 3.058401 2.196059 4.097265 3.341505 1.833056 2.300308 4.200255 5.024385 6.685706 6.540787 0.973949 0.000000 5.638159 6.499002 6.243827 5.765303 4.273432 3.687651 3.864395 5.463747 3.805418 7.358002 3.606304 3.319670 3.192501 2.259015 4.533521 3.789655 3.208804 3.766362 5.078640 5.877257 7.874635 7.661263 0.959238 1.542151 0.000000 3.911165 5.036392 2.973761 3.731855 4.591387 4.253112 5.369098 3.064659 6.922207 3.136056 6.622167 6.455907 4.268148 5.028499 7.009663 3.525183 6.216542 5.349475 2.580788 1.579808 2.775551 3.082787 6.422306 6.338901 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6.489045 7.271518 0.000000 3.737548 4.771634 3.048794 3.217321 4.645416 4.473754 5.338483 3.648556 7.031346 2.573696 6.571831 6.507040 4.717012 5.489110 6.918603 4.078061 6.394524 5.476826 3.107717 2.179680 1.831905 2.227158 6.893928 6.768487 7.699969 0.977811 0.000000 3.054549 4.160031 1.977897 3.156890 3.785605 3.546167 4.654729 3.657432 7.115214 3.859208 6.106959 6.203488 3.810812 4.719048 6.551483 3.353085 6.332679 5.541098 3.024998 2.130598 2.971801 2.961171 6.327967 6.372046 7.035443 0.968917 1.529350 0.000000 3.827074 4.893836 4.407512 2.787015 3.732709 3.471455 3.675824 3.515480 3.093029 4.101514 4.001354 3.415184 3.595828 3.635654 4.457973 3.176923 2.614646 1.616118 2.793016 3.165698 4.004552 3.521998 4.076157 3.517942 4.915986 4.121378 3.982033 4.306161 0.000000 2.964623 3.987381 3.623147 1.823994 3.128987 3.078529 3.151199 3.874628 3.627623 3.548061 3.691230 3.311892 3.555600 3.786110 4.050568 3.239719 3.037292 2.142039 3.017231 3.114202 3.337613 2.710806 4.473211 3.956663 5.240615 3.718858 3.492890 3.755381 0.971182 0.000000 3.986467 5.209659 4.270805 3.125497 3.854771 3.365239 4.005117 2.537838 3.739498 4.213019 4.582331 4.058857 3.169421 3.305856 5.152739 2.535299 3.205163 2.254755 1.844987 2.334478 4.010528 3.683752 3.994474 3.643708 4.905680 3.531929 3.560961 3.823582 0.977669 1.540413 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0101,1.5379,-.5055;1.2231,2.8841,-.3883;1.9028,.8769,-1.342;1.0737,.9307,.8114;-.372,1.307,-1.0555;-.623,.346,-1.3897;-1.1135,1.6834,-.4985;.4148,-3.7326,-.5062;-3.408,-.438,2.4879;3.458,-.5539,2.5922;-2.3451,2.1388,.455;-2.6323,1.4007,1.0339;-1.0791,-.9643,-1.8157;-2.0227,-1.0926,-1.5742;-2.1664,2.8974,1.0194;-.5798,-1.7005,-1.4054;-2.9431,-.2413,1.6687;-2.0338,-.6608,1.7384;.4172,-2.7808,-.3666;1.3639,-2.4668,-.4808;3.4167,-.3587,1.6521;2.6975,.2808,1.5322;-3.6417,-1.137,-.8725;-3.577,-.8302,.0531;-4.3519,-.6339,-1.2817;2.8064,-1.7512,-.6618;3.1628,-1.4366,.1927;2.6761,-.9352,-1.1677;-.5025,-1.1774,1.7272;.0834,-.4361,1.5028;-.2508,-1.8854,1.1017; 0.5546746 0.3796105 0.3143496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.41D-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 -2.09480377e+00 -1.22813495e+00 1.38596355e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000914042 0.000420234 -0.003382202 0.002950246 -0.004938705 -0.005628248 -0.007227024 0.000319260 0.005882678 0.004127850 0.004608608 0.006144077 -0.000559422 0.002017926 -0.001742082 0.002840637 -0.003750972 -0.000473173 -0.002148889 -0.001988086 0.002244226 -0.001821459 0.002181415 0.001685231 0.002544767 0.001921083 0.000472926 0.002423362 0.003377180 -0.000310441 -0.001734480 0.000252736 -0.001638064 0.001462146 0.002009632 0.001385850 -0.002447589 0.000910275 -0.000116445 -0.000454270 0.000493682 0.000417279 0.003011009 -0.001444300 -0.000931907 -0.000124288 0.000720864 0.001514926 -0.001851306 -0.000023315 -0.002581914 0.000451675 -0.000072868 0.001935826 0.001236285 0.000423815 -0.002297304 -0.000759063 -0.000164340 0.001450907 -0.003049912 -0.000478432 0.002830673 0.001629394 -0.001625739 -0.004393415 -0.002828200 -0.000629149 0.001351418 0.003594480 -0.000203111 0.000445390 0.000235850 0.001507408 -0.003568836 -0.001161764 0.001122958 0.001246862 0.001453182 -0.001171358 0.001337409 -0.000178091 -0.003337456 -0.004025496 0.001132811 0.001340206 0.000969034 -0.000237092 -0.004170783 -0.001064833 -0.001596801 0.000371331 0.000839646 0.007227024 0.002377228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99170414164 -1012.99170585219 -0.000001710548 -1012.99170585328 -0.000000001092 -1012.99170587308 -0.000000019801 -1012.99170587392 -0.000000000842 -1012.99170587395 -0.000000000031 -1012.99170587 6 1.009880792801e+03 -4.578119742242e+03 1.467192253767e+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) PT37377.200S Fri Sep 30 00:27:44 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.939003 -0.307481 -0.415106 -0.438806 -0.882921 0.537772 0.505770 0.306001 0.308522 0.277382 -0.654478 0.387848 -0.695055 0.408272 0.281419 0.378471 -0.756624 0.403330 -0.820404 0.445468 -0.552871 0.282953 -0.618647 0.361800 0.258917 -0.636350 0.393554 0.290606 -0.594353 0.238390 0.367619 -0.00000 -24.66124 -24.64950 -24.63792 -19.17183 -19.16195 -19.16012 -19.14790 -19.14683 -19.14038 -19.13852 -19.13560 -19.12627 -6.87153 -1.20855 -1.16724 -1.16078 -1.07425 -1.05614 -1.04611 -1.04039 -1.03654 -1.03138 -1.02317 -1.01976 -1.01046 -0.60170 -0.59601 -0.58417 -0.57038 -0.56483 -0.56110 -0.55927 -0.55612 -0.55076 -0.53663 -0.52928 -0.51045 -0.49975 -0.46285 -0.45519 -0.45098 -0.43316 -0.42743 -0.42306 -0.41335 -0.41212 -0.40021 -0.39941 -0.39291 -0.38862 -0.37775 -0.37361 -0.37241 -0.36166 -0.35373 -0.34768 -0.34434 -0.33962 -0.33642 -0.33195 -0.32214 -0.02312 0.00296 0.01266 0.02413 0.03053 0.04628 0.06126 0.06917 0.07700 0.08860 0.09285 0.10301 0.11134 0.11235 0.12027 0.12662 0.13085 0.13799 0.14224 0.14968 0.15494 0.15851 0.16572 0.16943 0.17866 0.18249 0.18600 0.19415 0.19611 0.20013 0.20612 0.21505 0.21594 0.21901 0.22880 0.23109 0.23657 0.24332 0.24556 0.25072 0.25514 0.25955 0.26512 0.26969 0.27463 0.27927 0.28154 0.28650 0.29506 0.29749 0.30092 0.30529 0.31247 0.31814 0.32701 0.33900 0.34588 0.35350 0.36018 0.36926 0.37455 0.38125 0.39581 0.39889 0.40942 0.41968 0.42901 0.45549 0.46205 0.47065 0.48371 0.48552 0.49700 0.50276 0.51138 0.52667 0.52700 0.53449 0.54790 0.55331 0.55721 0.56522 0.57553 0.58032 0.59175 0.59452 0.59758 0.61123 0.62515 0.63172 0.64839 0.66040 0.67318 0.69200 0.69912 0.77021 0.91695 0.92665 0.93834 0.94506 0.95595 0.95953 0.98097 0.98713 0.99455 1.00779 1.01103 1.02270 1.03075 1.03413 1.04217 1.05059 1.05294 1.05806 1.06725 1.06918 1.08199 1.08789 1.09382 1.09978 1.10577 1.11394 1.13306 1.16288 1.18604 1.23331 1.24509 1.25515 1.25553 1.27385 1.27988 1.29187 1.30085 1.30518 1.31332 1.32519 1.32952 1.34447 1.34565 1.36564 1.36997 1.37959 1.39081 1.39466 1.39803 1.41002 1.41919 1.42822 1.43441 1.44282 1.45089 1.46111 1.46926 1.47464 1.49239 1.50013 1.50613 1.51564 1.52931 1.54039 1.55222 1.57022 1.58786 1.59785 1.60925 1.61451 1.63925 1.64771 1.66415 1.67879 1.68984 1.70886 1.71756 1.72344 1.74506 1.76750 1.79490 1.80532 1.82251 1.84820 1.88654 1.96413 1.99246 2.00188 2.00864 2.01171 2.02628 2.05363 2.07061 2.09818 2.16466 2.18499 2.21085 2.22354 2.23633 2.26643 2.27795 2.28454 2.31623 2.32595 2.34938 2.36185 2.38314 2.39312 2.40283 2.42881 2.44642 2.49154 2.51412 2.52440 2.53567 2.61036 2.63813 2.64149 2.66364 2.69597 2.69749 2.72535 2.73406 2.78209 2.79125 2.81404 2.88305 2.89765 3.04727 3.05626 3.08532 3.09504 3.09871 3.10625 3.12502 3.12630 3.14102 3.14723 3.15193 3.15906 3.17523 3.18513 3.19526 3.20804 3.24357 3.26023 3.28471 3.28965 3.29802 3.30225 3.30890 3.31167 3.34868 3.35658 3.46475 3.65925 3.66567 3.67627 3.68889 3.70327 3.70636 3.74877 3.75324 3.77266 3.78157 3.80836 3.81342 3.81718 3.83191 3.83689 3.86935 3.87675 3.87863 3.89482 3.89830 3.90829 3.91734 3.91836 3.93048 3.93981 3.95602 3.98634 4.07863 4.24966 4.26020 4.39853 4.64419 4.66655 4.95721 4.96887 4.98251 4.99110 4.99772 5.00668 5.00717 5.06293 5.07536 5.33593 5.36186 5.36402 5.37588 5.38474 5.39550 5.47217 5.48961 5.54662 5.62270 5.62714 5.64394 5.64807 5.66347 5.66942 5.68400 5.72490 5.80345 6.32970 6.34556 6.37847 6.41579 6.44590 6.46671 6.57161 6.63599 6.66829 14.55872 49.85601 49.86367 49.86848 49.89758 49.89877 49.92267 49.93553 49.93887 49.95719 66.83612 66.84419 66.85215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.915990 -0.306376 -0.379004 -0.446722 -0.874521 0.544962 0.519034 0.307595 0.305905 0.273423 -0.662683 0.381939 -0.709717 0.400747 0.285624 0.384694 -0.737754 0.390423 -0.807102 0.437147 -0.584820 0.284591 -0.633106 0.361774 0.264007 -0.607021 0.366341 0.278253 -0.564174 0.258353 0.352200 -0.00000 -2.10548333e+00 -8.37739727e-01 1.82590841e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3516 -2.1293 4.6410 7.3968 -75.7544 -80.2681 -75.9210 -7.7806 0.3481 3.8566 1.5601 -2.9536 1.3935 -7.7806 0.3481 3.8566 -92.8211 -40.9604 43.3428 -13.0498 11.6266 37.2722 -6.8607 6.2026 14.3100 -5.9658 -2135.8214 -1126.3171 -697.1379 10.9417 26.9173 -84.8378 70.0537 7.5155 -7.4462 -680.7106 -334.6691 -344.9974 -36.0885 -20.8051 -15.2196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9917059 8.299E-9 1.111E-5 3.4121635,-6.503013,3.0908495,0.4967126,-2.316631,-2.8311865 C01[X(B1F3H18O9)] 1.6243657 2.4142292 -0.0417437 0.000019130 0.000039704 0.000005368 0.000010838 -0.000022392 -0.000019872 -0.000021310 -0.000008499 0.000010672 -0.000002518 -0.000007604 -0.000003515 -0.000014125 -0.000000739 0.000011373 -0.000002266 0.000000336 -0.000003958 0.000003859 -0.000013907 0.000007228 -0.000001719 0.000005184 -0.000001113 0.000012575 -0.000003943 -0.000000716 0.000025880 -0.000001738 -0.000007261 0.000001694 0.000009952 -0.000007514 0.000010457 0.000000338 -0.000004294 -0.000009534 0.000009337 -0.000010175 0.000000409 -0.000001252 0.000001774 0.000001260 -0.000008996 0.000000880 0.000007868 -0.000006943 0.000000345 -0.000014090 0.000001530 0.000000744 -0.000002009 0.000015126 0.000002727 0.000006169 0.000002759 0.000012775 -0.000012035 -0.000010614 0.000003276 -0.000032639 0.000006953 0.000018451 0.000015463 0.000000875 -0.000005353 -0.000002566 0.000005340 -0.000003067 -0.000002158 -0.000007082 0.000004496 0.000000766 0.000005912 -0.000005683 0.000002518 0.000025117 -0.000000787 -0.000008503 -0.000014417 0.000000243 0.000000453 -0.000016077 -0.000006227 0.000010862 -0.000020068 0.000003373 -0.000004675 -0.000010303 0.000004148 -0.000000054 0.000026110 -0.000008338 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.8027,-.4835;.6336,-2.8125,-1.1432;-1.1923,-2.1793,.1473;.8831,-1.2363,.5093;-.3576,-.7175,-1.4676;-1.023,.035,-1.1689;.4268,-.3161,-1.9425;-2.1736,2.0502,2.4516;2.5606,3.2638,-.796;1.4078,-1.7507,3.7528;1.6817,.4652,-2.6118;1.9275,1.2535,-2.0821;-1.884,1.1506,-.822;-1.561,1.976,-1.2458;2.4767,-.0639,-2.7303;-1.9238,1.3243,.1412;1.8384,2.6535,-.974;1.5615,2.2602,-.0929;-1.6413,1.4559,1.9141;-1.7724,.5294,2.2778;.6659,-2.0039,3.1968;.9598,-1.9028,2.2781;-.6765,3.3266,-1.9593;.2642,3.2351,-1.7106;-.6991,3.4607,-2.9113;-1.8763,-1.0369,2.6798;-1.0461,-1.3623,3.081;-1.9512,-1.5528,1.8631;1.063,1.4536,1.2158;1.0807,.5006,1.03;.1608,1.6196,1.5537; Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 9Agua-BF3 CONF119 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.8027,-.4835;.6336,-2.8125,-1.1432;-1.1923,-2.1793,.1473;.8831,-1.2363,.5093;-.3576,-.7175,-1.4676;-1.023,.035,-1.1689;.4268,-.3161,-1.9425;-2.1736,2.0502,2.4516;2.5606,3.2638,-.796;1.4078,-1.7507,3.7528;1.6817,.4652,-2.6118;1.9275,1.2535,-2.0821;-1.884,1.1506,-.822;-1.561,1.976,-1.2458;2.4767,-.0639,-2.7303;-1.9238,1.3243,.1412;1.8384,2.6535,-.974;1.5615,2.2602,-.0929;-1.6413,1.4559,1.9141;-1.7724,.5294,2.2778;.6659,-2.0039,3.1968;.9598,-1.9028,2.2781;-.6765,3.3266,-1.9593;.2642,3.2351,-1.7106;-.6991,3.4607,-2.9113;-1.8763,-1.0369,2.6798;-1.0461,-1.3623,3.081;-1.9512,-1.5528,1.8631;1.063,1.4536,1.2158;1.0807,.5006,1.03;.1608,1.6196,1.5537; Optimization 9Agua-BF3 CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF119/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 30 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.368 1.3905 1.4516 1.5053 1.824 1.0479 1.0009 1.4514 1.6227 0.962 0.9622 0.9611 0.981 0.9623 1.7876 0.9825 0.9796 1.7651 1.8001 1.0039 1.8327 1.6161 1.0039 1.845 1.6204 0.9699 1.8319 0.9773 0.9617 0.9778 0.9689 0.9712 0.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 30 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 29 114.7969 109.0925 108.9801 108.5889 107.2608 107.9088 129.3158 118.5008 114.7865 110.1701 110.9684 115.1462 107.5385 110.3403 113.2933 106.7681 125.037 107.0443 121.1814 104.5362 92.419 103.8971 120.5715 107.1816 126.4966 105.5992 88.1322 106.2718 106.6518 131.7402 100.764 107.9314 119.674 106.7116 111.6522 108.0892 103.5516 109.2186 118.6734 104.4492 162.5276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 11 13 13 17 19 17 21 4 5 5 11 13 13 17 19 17 21 4 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 30 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 10 3 7 1 2 1 3 1 10 9 10 3 7 1 2 1 3 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.4934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6119 165.931 170.6141 168.8205 172.5888 172.0176 164.0398 159.4123 186.4867 177.0297 185.8297 191.848 185.6921 173.5079 181.3394 180.112 175.7166 181.0628 187.2195 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 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 16 20 10 10 22 22 18 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 29 4 4 4 5 5 5 5 5 5 29 29 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 26 26 26 26 31 31 30 30 30 6 7 6 7 6 7 18 31 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 19 142.7836 -91.4376 24.5183 167.6629 -59.2661 42.822 175.8931 -73.9998 59.0712 -63.5327 61.3945 -91.9859 29.7951 42.5445 164.3255 142.9195 23.9665 8.5443 -110.4088 159.0024 33.9519 -69.8107 33.1255 -91.925 164.3124 -172.3563 -49.0896 56.3104 69.6905 -167.0429 -61.6429 -46.7341 72.976 73.4742 -166.8156 -152.9203 80.1008 70.8395 -56.1394 -34.0238 -161.0027 -127.2922 115.1612 6.5539 -110.9927 101.4549 -16.0917 -111.0725 137.338 118.7646 7.1751 27.9071 -83.6824 178.5977 -53.8925 51.8169 52.5315 162.6047 -66.5013 43.5719 100.0644 -21.8298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00063 0.00068 0.00096 0.00107 0.00201 0.00230 0.00281 0.00326 0.00366 0.00394 0.00458 0.00484 0.00552 0.00685 0.00739 0.00764 0.00813 0.00868 0.00899 0.00963 0.01027 0.01090 0.01143 0.01177 0.01258 0.01311 0.01370 0.01501 0.01559 0.01569 0.01656 0.01762 0.01947 0.02026 0.02090 0.02206 0.02282 0.02309 0.02460 0.02668 0.02735 0.02814 0.02971 0.03108 0.03233 0.03891 0.04417 0.04697 0.04974 0.05305 0.05722 0.05961 0.06587 0.06850 0.07214 0.08112 0.08750 0.09386 0.11156 0.12007 0.13016 0.15563 0.19412 0.21609 0.25891 0.30759 0.31016 0.37801 0.38794 0.40512 0.41106 0.43858 0.45187 0.45430 0.45769 0.47565 0.48676 0.49637 0.50220 0.51194 0.53939 0.53976 0.54038 0.54108 0.54387 1.06689 Angle between quadratic step and forces= 70.32 degrees. 1 2 3 0.00094079 0.00000178 0.00000000 0.00000178 0.00000060 0.00000060 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 A59 A60 A61 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 2.58513 2.62768 2.74304 2.84463 3.44685 1.98030 1.89152 2.74267 3.06650 1.81787 1.81822 1.81622 1.85390 1.81846 3.37815 1.85660 1.85114 3.33551 3.40164 1.89702 3.46335 3.05402 1.89713 3.48652 3.06210 1.83283 3.46180 1.84681 1.81740 1.84779 1.83099 1.83527 1.84753 2.00358 1.90402 1.90206 1.89523 1.87205 1.88336 2.25699 2.06823 2.00340 1.92283 1.93676 2.00968 1.87690 1.92580 1.97734 1.86345 2.18231 1.86827 2.11501 1.82450 1.61302 1.81335 2.10437 1.87067 2.20778 1.84305 1.53820 1.85479 1.86142 2.29930 1.75866 1.88376 2.08871 1.86247 1.94870 1.88651 1.80732 1.90622 2.07124 1.82298 2.83664 3.08039 3.09991 2.89604 2.97778 2.94647 3.01224 3.00227 2.86304 2.78227 3.25481 3.08975 3.24334 3.34838 3.24094 3.02828 3.16497 3.14355 3.06683 3.16014 3.26760 2.49204 -1.59589 0.42793 2.92627 -1.03439 0.74739 3.06991 -1.29154 1.03099 -1.10886 1.07154 -1.60546 0.52002 0.74254 2.86802 2.49442 0.41829 0.14913 -1.92700 2.77512 0.59257 -1.21843 0.57815 -1.60439 2.86779 -3.00818 -0.85678 0.98280 1.21633 -2.91545 -1.07587 -0.81566 1.27367 1.28237 -2.91148 -2.66896 1.39802 1.23638 -0.97982 -0.59383 -2.81003 -2.22167 2.00994 0.11439 -1.93719 1.77072 -0.28085 -1.93858 2.39700 2.07283 0.12523 0.48707 -1.46053 3.11712 -0.94060 0.90437 0.91685 2.83799 -1.16067 0.76047 1.74645 -0.38100 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00010 -0.00012 -0.00005 0.00012 0.00002 -0.00000 -0.00000 0.00027 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00056 -0.00001 0.00002 0.00019 0.00017 -0.00002 0.00010 0.00025 -0.00001 0.00092 0.00007 0.00000 0.00086 0.00000 0.00000 -0.00008 0.00004 0.00001 -0.00003 -0.00005 0.00002 -0.00012 0.00002 0.00005 0.00009 -0.00029 0.00047 -0.00025 0.00012 -0.00025 -0.00063 0.00001 0.00029 -0.00040 -0.00004 -0.00108 -0.00007 0.00038 0.00005 0.00099 -0.00016 -0.00040 0.00005 0.00038 -0.00023 -0.00017 0.00031 -0.00004 0.00362 0.00037 -0.00020 0.00098 0.00007 0.00008 0.00061 0.00006 0.00057 -0.00045 0.00006 -0.00104 0.00006 -0.00017 -0.00024 0.00033 0.00039 -0.00001 -0.00011 0.00013 -0.00102 0.00062 0.00008 -0.00022 0.00012 0.00049 0.00022 0.00009 -0.00025 -0.00026 0.00047 -0.00132 0.00004 0.00001 0.00013 0.00013 0.00056 0.00023 0.00066 0.00014 0.00057 0.00020 0.00008 -0.00071 -0.00143 -0.00015 -0.00087 -0.00009 0.00000 -0.00031 -0.00022 -0.00038 0.00057 0.00055 0.00078 0.00173 0.00170 0.00057 0.00004 0.00035 0.00033 -0.00020 0.00011 0.00125 0.00195 0.00084 0.00154 -0.00106 -0.00237 -0.00090 -0.00221 -0.00112 -0.00243 0.00047 0.00023 -0.00087 -0.00111 0.00015 -0.00009 0.00046 0.00006 0.00102 0.00061 0.00121 0.00081 -0.00110 -0.00159 -0.00187 0.00144 0.00192 -0.00110 -0.00062 0.00185 0.00135 0.00013 0.00010 -0.00012 -0.00005 0.00012 0.00002 -0.00000 -0.00000 0.00027 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00056 -0.00001 0.00002 0.00019 0.00017 -0.00002 0.00010 0.00025 -0.00001 0.00092 0.00007 0.00000 0.00086 0.00000 0.00000 -0.00008 0.00004 0.00001 -0.00003 -0.00005 0.00002 -0.00012 0.00002 0.00005 0.00009 -0.00029 0.00047 -0.00025 0.00012 -0.00025 -0.00063 0.00001 0.00029 -0.00040 -0.00004 -0.00108 -0.00007 0.00038 0.00005 0.00099 -0.00016 -0.00040 0.00005 0.00038 -0.00023 -0.00017 0.00031 -0.00005 0.00361 0.00037 -0.00020 0.00098 0.00007 0.00008 0.00061 0.00006 0.00057 -0.00045 0.00006 -0.00104 0.00006 -0.00017 -0.00024 0.00033 0.00039 -0.00001 -0.00011 0.00013 -0.00102 0.00062 0.00008 -0.00022 0.00012 0.00049 0.00022 0.00009 -0.00025 -0.00026 0.00047 -0.00132 0.00004 0.00001 0.00013 0.00013 0.00056 0.00023 0.00066 0.00014 0.00057 0.00020 0.00008 -0.00071 -0.00143 -0.00015 -0.00087 -0.00009 0.00001 -0.00031 -0.00022 -0.00038 0.00057 0.00055 0.00078 0.00173 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3.24312 3.34850 3.24143 3.02851 3.16506 3.14329 3.06658 3.16061 3.26628 2.49208 -1.59588 0.42805 2.92640 -1.03383 0.74762 3.07057 -1.29140 1.03155 -1.10866 1.07162 -1.60617 0.51859 0.74239 2.86715 2.49433 0.41830 0.14881 -1.92722 2.77474 0.59314 -1.21788 0.57893 -1.60267 2.86949 -3.00762 -0.85674 0.98315 1.21666 -2.91565 -1.07576 -0.81441 1.27563 1.28321 -2.90994 -2.67002 1.39565 1.23549 -0.98203 -0.59494 -2.81246 -2.22120 2.01017 0.11352 -1.93830 1.77087 -0.28094 -1.93812 2.39706 2.07385 0.12584 0.48828 -1.45973 3.11602 -0.94220 0.90250 0.91829 2.83991 -1.16176 0.75985 1.74830 -0.37966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.006110 0.000940 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.386950e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1088.0881905994 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) -0.0332007991 0.000000 1.367994 0.000000 1.390510 2.323899 0.000000 1.451552 2.297268 2.308106 0.000000 1.505315 2.340276 2.332737 2.390981 0.000000 2.206710 3.294403 2.581469 2.839990 1.047929 0.000000 2.128672 2.629454 3.234257 2.658275 1.000949 1.680300 0.000000 5.304040 6.666972 4.915319 4.890453 5.130122 4.300344 5.627510 0.000000 5.690717 6.384042 6.678416 4.976867 4.981759 4.838015 4.322405 5.867874 0.000000 4.468065 5.069304 4.465839 3.325676 5.606883 5.772373 5.954565 5.381968 6.867685 0.000000 3.541351 3.741525 4.781869 3.643431 2.620448 3.095538 1.622721 6.558476 3.449937 6.744896 0.000000 3.956817 4.368991 5.146563 3.742348 3.079596 3.320204 2.176015 6.165019 2.469075 6.583346 0.981043 0.000000 3.513174 4.706179 3.536400 3.889318 2.497333 1.451358 2.957443 3.407288 4.921491 6.338974 4.048179 4.015723 0.000000 4.154529 5.268461 4.398058 4.401454 2.958420 2.015681 3.112885 3.748546 4.341432 6.905624 3.829288 3.659325 0.982470 0.000000 3.776754 3.670249 5.120261 3.795959 3.170902 3.833433 2.210494 7.276429 3.850025 6.783682 0.962285 1.567612 4.912486 4.761051 0.000000 3.718178 5.030284 3.579148 3.817212 3.034888 2.047051 3.543730 2.434563 4.974910 5.796457 4.617047 4.447523 0.979579 1.574842 5.434816 0.000000 4.849881 5.599776 5.813618 4.271250 4.053353 3.883563 3.427649 5.309897 0.962160 6.474923 2.737791 1.787641 4.017269 3.476876 3.297910 4.143037 0.000000 4.374353 5.262783 5.229737 3.612300 3.799962 3.576172 3.368349 4.524319 1.581044 5.558772 3.095406 2.259252 3.692521 3.340640 3.632510 3.616376 1.003859 0.000000 4.361454 5.722024 4.066600 3.948901 4.219909 3.450542 4.721226 0.961974 5.316841 4.791632 5.701558 5.361564 2.763775 3.203427 6.390463 1.800071 4.678016 3.864309 0.000000 4.020386 5.353577 3.494612 3.646498 4.193447 3.561758 4.833457 1.582344 5.974941 4.181853 5.986962 5.763854 3.163453 3.814884 6.594554 2.284733 5.303223 4.441949 1.003919 0.000000 3.747554 4.414861 3.575335 2.803421 4.945673 5.105756 5.414673 5.005280 6.876133 0.961103 6.392895 6.330003 5.709988 6.366730 6.494135 5.207713 6.360974 5.459576 4.351810 3.634157 0.000000 2.929151 3.555187 3.041046 1.891732 4.143777 4.423553 4.540388 5.047119 6.221437 1.548755 5.480878 5.468954 5.198172 5.815219 5.546774 4.826538 5.666373 4.828470 4.263620 3.657875 0.969892 0.000000 5.378643 6.330175 5.917628 5.417215 4.086332 3.402875 3.806095 4.829732 3.440285 7.921500 3.764881 3.330674 2.736152 1.765077 4.693867 3.158623 2.783583 3.103059 4.408321 5.194057 7.536647 6.926660 0.000000 5.192461 6.085404 5.906672 5.030375 4.008580 3.491581 3.562419 4.967009 2.471966 7.484278 3.239385 2.613640 3.122472 2.265560 4.100989 3.444977 1.832728 2.291372 4.464890 5.232246 7.189668 6.541507 0.977287 0.000000 5.837031 6.652527 6.434915 6.022146 4.433783 3.857038 4.058366 5.738002 3.890872 8.718251 3.838100 3.529658 3.332559 2.391900 4.747778 3.921991 3.292970 3.807236 5.309585 6.055728 8.308702 7.645187 0.961727 1.555810 0.000000 3.750927 4.905909 2.861149 3.516403 4.428295 4.085293 5.214354 3.109704 7.089663 3.527954 6.551129 6.510769 4.128909 4.958557 7.011752 3.467285 6.385031 5.511576 2.618296 1.620391 2.768594 2.992403 6.480780 6.489045 7.271518 0.000000 3.737548 4.771634 3.048794 3.217321 4.645416 4.473754 5.338483 3.648556 7.031346 2.573696 6.571831 6.507040 4.717012 5.489110 6.918603 4.078061 6.394524 5.476826 3.107717 2.179680 1.831905 2.227158 6.893928 6.768487 7.699969 0.977811 0.000000 3.054549 4.160031 1.977897 3.156890 3.785605 3.546167 4.654729 3.657432 7.115214 3.859208 6.106959 6.203488 3.810812 4.719048 6.551483 3.353085 6.332679 5.541098 3.024998 2.130598 2.971801 2.961171 6.327967 6.372046 7.035443 0.968917 1.529350 0.000000 3.827074 4.893836 4.407512 2.787015 3.732709 3.471455 3.675824 3.515480 3.093029 4.101514 4.001354 3.415184 3.595828 3.635654 4.457973 3.176923 2.614646 1.616118 2.793016 3.165698 4.004552 3.521998 4.076157 3.517942 4.915986 4.121378 3.982033 4.306161 0.000000 2.964623 3.987381 3.623147 1.823994 3.128987 3.078529 3.151199 3.874628 3.627623 3.548061 3.691230 3.311892 3.555600 3.786110 4.050568 3.239719 3.037292 2.142039 3.017231 3.114202 3.337613 2.710806 4.473211 3.956663 5.240615 3.718858 3.492890 3.755381 0.971182 0.000000 3.986467 5.209659 4.270805 3.125497 3.854771 3.365239 4.005117 2.537838 3.739498 4.213019 4.582331 4.058857 3.169421 3.305856 5.152739 2.535299 3.205163 2.254755 1.844987 2.334478 4.010528 3.683752 3.994474 3.643708 4.905680 3.531929 3.560961 3.823582 0.977669 1.540413 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0101,1.5379,-.5055;1.2231,2.8841,-.3883;1.9028,.8769,-1.342;1.0737,.9307,.8114;-.372,1.307,-1.0555;-.623,.346,-1.3897;-1.1135,1.6834,-.4985;.4148,-3.7326,-.5062;-3.408,-.438,2.4879;3.458,-.5539,2.5922;-2.3451,2.1388,.455;-2.6323,1.4007,1.0339;-1.0791,-.9643,-1.8157;-2.0227,-1.0926,-1.5742;-2.1664,2.8974,1.0194;-.5798,-1.7005,-1.4054;-2.9431,-.2413,1.6687;-2.0338,-.6608,1.7384;.4172,-2.7808,-.3666;1.3639,-2.4668,-.4808;3.4167,-.3587,1.6521;2.6975,.2808,1.5322;-3.6417,-1.137,-.8725;-3.577,-.8302,.0531;-4.3519,-.6339,-1.2817;2.8064,-1.7512,-.6618;3.1628,-1.4366,.1927;2.6761,-.9352,-1.1677;-.5025,-1.1774,1.7272;.0834,-.4361,1.5028;-.2508,-1.8854,1.1017; 0.5546746 0.3796105 0.3143496 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= 1.41D-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 -1012.99170587397 -1012.99170587 1 1.009880794503e+03 -4.578119755379e+03 1.467192265202e+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= 850000000 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 81.26% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.38D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.69D+00 1.61D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.60D-02 2.05D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.24D-04 1.56D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.87D-07 3.86D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.49D-10 8.19D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.20D-13 2.98D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.20D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.270 -0.715 93.906 -0.525 2.249 86.848 110.010 -0.775 111.945 -1.300 1.709 106.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10154.700S Fri Sep 30 00:48:55 2022 -24.66124 -24.64950 -24.63792 -19.17183 -19.16195 -19.16012 -19.14790 -19.14683 -19.14038 -19.13852 -19.13560 -19.12627 -6.87153 -1.20855 -1.16724 -1.16078 -1.07425 -1.05614 -1.04611 -1.04039 -1.03654 -1.03138 -1.02317 -1.01976 -1.01046 -0.60170 -0.59601 -0.58417 -0.57038 -0.56483 -0.56110 -0.55927 -0.55612 -0.55076 -0.53663 -0.52928 -0.51045 -0.49975 -0.46285 -0.45519 -0.45098 -0.43316 -0.42743 -0.42306 -0.41335 -0.41212 -0.40021 -0.39941 -0.39291 -0.38862 -0.37775 -0.37361 -0.37241 -0.36166 -0.35373 -0.34768 -0.34434 -0.33962 -0.33642 -0.33195 -0.32214 -0.02312 0.00296 0.01266 0.02413 0.03053 0.04628 0.06126 0.06917 0.07700 0.08860 0.09285 0.10301 0.11134 0.11235 0.12027 0.12662 0.13085 0.13799 0.14224 0.14968 0.15494 0.15851 0.16572 0.16943 0.17866 0.18249 0.18600 0.19415 0.19611 0.20013 0.20612 0.21505 0.21594 0.21901 0.22880 0.23109 0.23657 0.24332 0.24556 0.25072 0.25514 0.25955 0.26512 0.26969 0.27463 0.27927 0.28154 0.28650 0.29506 0.29749 0.30092 0.30529 0.31247 0.31814 0.32701 0.33900 0.34588 0.35350 0.36018 0.36926 0.37455 0.38125 0.39581 0.39889 0.40942 0.41968 0.42901 0.45549 0.46205 0.47065 0.48371 0.48552 0.49700 0.50276 0.51138 0.52667 0.52700 0.53449 0.54790 0.55331 0.55721 0.56522 0.57553 0.58032 0.59175 0.59452 0.59758 0.61123 0.62515 0.63172 0.64839 0.66040 0.67318 0.69200 0.69912 0.77021 0.91695 0.92665 0.93834 0.94506 0.95595 0.95953 0.98097 0.98713 0.99455 1.00779 1.01103 1.02270 1.03075 1.03413 1.04217 1.05059 1.05294 1.05806 1.06725 1.06918 1.08199 1.08789 1.09382 1.09978 1.10577 1.11394 1.13306 1.16288 1.18604 1.23331 1.24509 1.25515 1.25553 1.27385 1.27988 1.29187 1.30085 1.30518 1.31332 1.32519 1.32952 1.34447 1.34565 1.36564 1.36997 1.37959 1.39081 1.39466 1.39803 1.41002 1.41919 1.42822 1.43441 1.44282 1.45089 1.46111 1.46926 1.47464 1.49239 1.50013 1.50613 1.51564 1.52931 1.54039 1.55222 1.57022 1.58786 1.59785 1.60925 1.61451 1.63925 1.64771 1.66415 1.67879 1.68984 1.70886 1.71756 1.72344 1.74506 1.76750 1.79490 1.80532 1.82251 1.84820 1.88654 1.96413 1.99246 2.00188 2.00864 2.01171 2.02628 2.05363 2.07061 2.09818 2.16466 2.18499 2.21085 2.22354 2.23633 2.26643 2.27795 2.28454 2.31623 2.32595 2.34938 2.36185 2.38314 2.39312 2.40283 2.42881 2.44642 2.49154 2.51412 2.52440 2.53567 2.61036 2.63813 2.64149 2.66364 2.69597 2.69749 2.72535 2.73406 2.78209 2.79125 2.81404 2.88305 2.89765 3.04727 3.05626 3.08532 3.09504 3.09871 3.10625 3.12502 3.12630 3.14102 3.14723 3.15193 3.15906 3.17523 3.18513 3.19526 3.20804 3.24357 3.26023 3.28471 3.28965 3.29802 3.30225 3.30890 3.31167 3.34868 3.35658 3.46475 3.65925 3.66567 3.67627 3.68889 3.70327 3.70636 3.74877 3.75324 3.77266 3.78157 3.80836 3.81342 3.81718 3.83191 3.83689 3.86935 3.87675 3.87863 3.89482 3.89830 3.90829 3.91734 3.91836 3.93048 3.93981 3.95602 3.98634 4.07863 4.24966 4.26020 4.39853 4.64419 4.66655 4.95721 4.96887 4.98251 4.99110 4.99772 5.00668 5.00717 5.06293 5.07536 5.33593 5.36186 5.36402 5.37588 5.38474 5.39550 5.47217 5.48961 5.54662 5.62270 5.62714 5.64394 5.64807 5.66347 5.66942 5.68400 5.72490 5.80345 6.32970 6.34556 6.37847 6.41579 6.44590 6.46671 6.57161 6.63599 6.66829 14.55872 49.85601 49.86367 49.86848 49.89758 49.89877 49.92267 49.93553 49.93887 49.95719 66.83612 66.84419 66.85215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.915989 -0.306376 -0.379004 -0.446722 -0.874521 0.544962 0.519034 0.307595 0.305905 0.273423 -0.662683 0.381939 -0.709717 0.400747 0.285624 0.384694 -0.737755 0.390423 -0.807102 0.437147 -0.584820 0.284591 -0.633106 0.361774 0.264007 -0.607021 0.366341 0.278253 -0.564174 0.258353 0.352200 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.915989 -0.306376 -0.379004 -0.446722 0.189475 0.004880 0.075723 -0.041427 -0.062360 -0.026806 -0.007325 0.037573 0.046378 0.00000 -2.10548358e+00 -8.37740061e-01 1.82590833e+00 9.92703097e+01 -7.15174582e-01 9.39058868e+01 -5.24872047e-01 2.24933703e+00 8.68478086e+01 -4.9458 -0.0006 -0.0005 0.0004 3.2017 4.3116 30.8159 41.5020 43.5928 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 30.8147 41.5005 43.5892 49.1493 57.5772 63.4345 69.2931 74.9514 83.6309 90.4689 98.5108 133.2720 147.8224 159.0761 167.3407 181.4041 193.9642 206.7124 223.6475 236.8796 251.3034 255.3653 260.4656 300.2505 305.5692 327.3433 334.6964 344.1729 353.4903 358.3730 375.4720 397.7967 420.8079 459.3415 483.8679 490.7718 498.7954 516.6960 519.2014 537.5255 550.7384 566.7769 601.9982 646.1514 665.1497 725.9201 730.7332 738.1574 766.7989 782.0163 838.9685 896.2622 900.5713 953.5620 1021.0395 1086.7576 1101.3768 1117.3591 1159.7291 1354.3846 1629.1072 1641.2278 1645.7761 1658.5245 1664.9217 1702.9181 1716.0765 1727.9999 1792.3131 2343.6455 3051.8195 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9917059 2.926E-9 1.112E-5 0.2415014 0.2667701 -1012.7249358 -1012.7239916 -1012.8051317 3.4121613,-6.503015,3.0908537,0.4967131,-2.3166328,-2.8311851 C01 [X(B1F3H18O9)] 1.6243656 2.4142296 -0.0417437 1.7175126 -0.0591369 -0.0113592 -0.007611 2.0548019 0.0164519 -0.0438654 -0.0501807 1.958564 -0.559219 0.2500349 0.1500709 0.1992151 -0.8961716 -0.2300546 0.1246561 -0.2223156 -0.6191264 -0.8432076 -0.1450045 0.2835562 -0.1335438 -0.563544 0.0532358 0.2655782 0.0707479 -0.7088581 -0.6470542 -0.1357772 -0.2932379 -0.1307609 -0.7537066 -0.1325175 -0.2381188 -0.13008 -0.9768778 -0.9746386 0.2537004 0.1676195 0.2046448 -1.2172396 0.2210358 0.1931527 0.2152944 -0.8752486 0.7266452 -0.5983125 -0.1284741 -0.5529488 0.9781564 0.2134533 -0.1700698 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.8027,-.4835;.6336,-2.8125,-1.1432;-1.1923,-2.1793,.1473;.8831,-1.2363,.5093;-.3576,-.7175,-1.4676;-1.023,.035,-1.1689;.4268,-.3161,-1.9425;-2.1736,2.0502,2.4516;2.5606,3.2638,-.796;1.4078,-1.7507,3.7528;1.6817,.4652,-2.6118;1.9275,1.2535,-2.0821;-1.884,1.1506,-.822;-1.561,1.976,-1.2458;2.4767,-.0639,-2.7303;-1.9238,1.3243,.1412;1.8384,2.6535,-.974;1.5615,2.2602,-.0929;-1.6413,1.4559,1.9141;-1.7724,.5294,2.2778;.6659,-2.0039,3.1968;.9598,-1.9028,2.2781;-.6765,3.3266,-1.9593;.2642,3.2351,-1.7106;-.6991,3.4607,-2.9113;-1.8763,-1.0369,2.6798;-1.0461,-1.3623,3.081;-1.9512,-1.5528,1.8631;1.063,1.4536,1.2158;1.0807,.5006,1.03;.1608,1.6196,1.5537; Gaussian 16 30-Sep-2022 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.8027,-.4835;.6336,-2.8125,-1.1432;-1.1923,-2.1793,.1473;.8831,-1.2363,.5093;-.3576,-.7175,-1.4676;-1.023,.035,-1.1689;.4268,-.3161,-1.9425;-2.1736,2.0502,2.4516;2.5606,3.2638,-.796;1.4078,-1.7507,3.7528;1.6817,.4652,-2.6118;1.9275,1.2535,-2.0821;-1.884,1.1506,-.822;-1.561,1.976,-1.2458;2.4767,-.0639,-2.7303;-1.9238,1.3243,.1412;1.8384,2.6535,-.974;1.5615,2.2602,-.0929;-1.6413,1.4559,1.9141;-1.7724,.5294,2.2778;.6659,-2.0039,3.1968;.9598,-1.9028,2.2781;-.6765,3.3266,-1.9593;.2642,3.2351,-1.7106;-.6991,3.4607,-2.9113;-1.8763,-1.0369,2.6798;-1.0461,-1.3623,3.081;-1.9512,-1.5528,1.8631;1.063,1.4536,1.2158;1.0807,.5006,1.03;.1608,1.6196,1.5537; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1088.0881905994 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) -0.0332007991 0.000000 1.367994 0.000000 1.390510 2.323899 0.000000 1.451552 2.297268 2.308106 0.000000 1.505315 2.340276 2.332737 2.390981 0.000000 2.206710 3.294403 2.581469 2.839990 1.047929 0.000000 2.128672 2.629454 3.234257 2.658275 1.000949 1.680300 0.000000 5.304040 6.666972 4.915319 4.890453 5.130122 4.300344 5.627510 0.000000 5.690717 6.384042 6.678416 4.976867 4.981759 4.838015 4.322405 5.867874 0.000000 4.468065 5.069304 4.465839 3.325676 5.606883 5.772373 5.954565 5.381968 6.867685 0.000000 3.541351 3.741525 4.781869 3.643431 2.620448 3.095538 1.622721 6.558476 3.449937 6.744896 0.000000 3.956817 4.368991 5.146563 3.742348 3.079596 3.320204 2.176015 6.165019 2.469075 6.583346 0.981043 0.000000 3.513174 4.706179 3.536400 3.889318 2.497333 1.451358 2.957443 3.407288 4.921491 6.338974 4.048179 4.015723 0.000000 4.154529 5.268461 4.398058 4.401454 2.958420 2.015681 3.112885 3.748546 4.341432 6.905624 3.829288 3.659325 0.982470 0.000000 3.776754 3.670249 5.120261 3.795959 3.170902 3.833433 2.210494 7.276429 3.850025 6.783682 0.962285 1.567612 4.912486 4.761051 0.000000 3.718178 5.030284 3.579148 3.817212 3.034888 2.047051 3.543730 2.434563 4.974910 5.796457 4.617047 4.447523 0.979579 1.574842 5.434816 0.000000 4.849881 5.599776 5.813618 4.271250 4.053353 3.883563 3.427649 5.309897 0.962160 6.474923 2.737791 1.787641 4.017269 3.476876 3.297910 4.143037 0.000000 4.374353 5.262783 5.229737 3.612300 3.799962 3.576172 3.368349 4.524319 1.581044 5.558772 3.095406 2.259252 3.692521 3.340640 3.632510 3.616376 1.003859 0.000000 4.361454 5.722024 4.066600 3.948901 4.219909 3.450542 4.721226 0.961974 5.316841 4.791632 5.701558 5.361564 2.763775 3.203427 6.390463 1.800071 4.678016 3.864309 0.000000 4.020386 5.353577 3.494612 3.646498 4.193447 3.561758 4.833457 1.582344 5.974941 4.181853 5.986962 5.763854 3.163453 3.814884 6.594554 2.284733 5.303223 4.441949 1.003919 0.000000 3.747554 4.414861 3.575335 2.803421 4.945673 5.105756 5.414673 5.005280 6.876133 0.961103 6.392895 6.330003 5.709988 6.366730 6.494135 5.207713 6.360974 5.459576 4.351810 3.634157 0.000000 2.929151 3.555187 3.041046 1.891732 4.143777 4.423553 4.540388 5.047119 6.221437 1.548755 5.480878 5.468954 5.198172 5.815219 5.546774 4.826538 5.666373 4.828470 4.263620 3.657875 0.969892 0.000000 5.378643 6.330175 5.917628 5.417215 4.086332 3.402875 3.806095 4.829732 3.440285 7.921500 3.764881 3.330674 2.736152 1.765077 4.693867 3.158623 2.783583 3.103059 4.408321 5.194057 7.536647 6.926660 0.000000 5.192461 6.085404 5.906672 5.030375 4.008580 3.491581 3.562419 4.967009 2.471966 7.484278 3.239385 2.613640 3.122472 2.265560 4.100989 3.444977 1.832728 2.291372 4.464890 5.232246 7.189668 6.541507 0.977287 0.000000 5.837031 6.652527 6.434915 6.022146 4.433783 3.857038 4.058366 5.738002 3.890872 8.718251 3.838100 3.529658 3.332559 2.391900 4.747778 3.921991 3.292970 3.807236 5.309585 6.055728 8.308702 7.645187 0.961727 1.555810 0.000000 3.750927 4.905909 2.861149 3.516403 4.428295 4.085293 5.214354 3.109704 7.089663 3.527954 6.551129 6.510769 4.128909 4.958557 7.011752 3.467285 6.385031 5.511576 2.618296 1.620391 2.768594 2.992403 6.480780 6.489045 7.271518 0.000000 3.737548 4.771634 3.048794 3.217321 4.645416 4.473754 5.338483 3.648556 7.031346 2.573696 6.571831 6.507040 4.717012 5.489110 6.918603 4.078061 6.394524 5.476826 3.107717 2.179680 1.831905 2.227158 6.893928 6.768487 7.699969 0.977811 0.000000 3.054549 4.160031 1.977897 3.156890 3.785605 3.546167 4.654729 3.657432 7.115214 3.859208 6.106959 6.203488 3.810812 4.719048 6.551483 3.353085 6.332679 5.541098 3.024998 2.130598 2.971801 2.961171 6.327967 6.372046 7.035443 0.968917 1.529350 0.000000 3.827074 4.893836 4.407512 2.787015 3.732709 3.471455 3.675824 3.515480 3.093029 4.101514 4.001354 3.415184 3.595828 3.635654 4.457973 3.176923 2.614646 1.616118 2.793016 3.165698 4.004552 3.521998 4.076157 3.517942 4.915986 4.121378 3.982033 4.306161 0.000000 2.964623 3.987381 3.623147 1.823994 3.128987 3.078529 3.151199 3.874628 3.627623 3.548061 3.691230 3.311892 3.555600 3.786110 4.050568 3.239719 3.037292 2.142039 3.017231 3.114202 3.337613 2.710806 4.473211 3.956663 5.240615 3.718858 3.492890 3.755381 0.971182 0.000000 3.986467 5.209659 4.270805 3.125497 3.854771 3.365239 4.005117 2.537838 3.739498 4.213019 4.582331 4.058857 3.169421 3.305856 5.152739 2.535299 3.205163 2.254755 1.844987 2.334478 4.010528 3.683752 3.994474 3.643708 4.905680 3.531929 3.560961 3.823582 0.977669 1.540413 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0101,1.5379,-.5055;1.2231,2.8841,-.3883;1.9028,.8769,-1.342;1.0737,.9307,.8114;-.372,1.307,-1.0555;-.623,.346,-1.3897;-1.1135,1.6834,-.4985;.4148,-3.7326,-.5062;-3.408,-.438,2.4879;3.458,-.5539,2.5922;-2.3451,2.1388,.455;-2.6323,1.4007,1.0339;-1.0791,-.9643,-1.8157;-2.0227,-1.0926,-1.5742;-2.1664,2.8974,1.0194;-.5798,-1.7005,-1.4054;-2.9431,-.2413,1.6687;-2.0338,-.6608,1.7384;.4172,-2.7808,-.3666;1.3639,-2.4668,-.4808;3.4167,-.3587,1.6521;2.6975,.2808,1.5322;-3.6417,-1.137,-.8725;-3.577,-.8302,.0531;-4.3519,-.6339,-1.2817;2.8064,-1.7512,-.6618;3.1628,-1.4366,.1927;2.6761,-.9352,-1.1677;-.5025,-1.1774,1.7272;.0834,-.4361,1.5028;-.2508,-1.8854,1.1017; 0.5546746 0.3796105 0.3143496 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= 1.41D-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 -1012.99170587396 -1012.99170587 1 1.009880792653e+03 -4.578119759107e+03 1.467192270780e+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. PT89.900S Fri Sep 30 00:49:06 2022 -24.66124 -24.64950 -24.63792 -19.17183 -19.16195 -19.16012 -19.14790 -19.14683 -19.14038 -19.13852 -19.13560 -19.12627 -6.87153 -1.20855 -1.16724 -1.16078 -1.07425 -1.05614 -1.04611 -1.04039 -1.03654 -1.03138 -1.02317 -1.01976 -1.01046 -0.60170 -0.59601 -0.58417 -0.57038 -0.56483 -0.56110 -0.55927 -0.55612 -0.55076 -0.53663 -0.52928 -0.51045 -0.49975 -0.46285 -0.45519 -0.45098 -0.43316 -0.42743 -0.42306 -0.41335 -0.41212 -0.40021 -0.39941 -0.39291 -0.38862 -0.37775 -0.37361 -0.37241 -0.36166 -0.35373 -0.34768 -0.34434 -0.33962 -0.33642 -0.33195 -0.32214 -0.02312 0.00296 0.01266 0.02413 0.03053 0.04628 0.06126 0.06917 0.07700 0.08860 0.09285 0.10301 0.11134 0.11235 0.12027 0.12662 0.13085 0.13799 0.14224 0.14968 0.15494 0.15851 0.16572 0.16943 0.17866 0.18249 0.18600 0.19415 0.19611 0.20013 0.20612 0.21505 0.21594 0.21901 0.22880 0.23109 0.23657 0.24332 0.24556 0.25072 0.25514 0.25955 0.26512 0.26969 0.27463 0.27927 0.28154 0.28650 0.29506 0.29749 0.30092 0.30529 0.31247 0.31814 0.32701 0.33900 0.34588 0.35350 0.36018 0.36926 0.37455 0.38125 0.39581 0.39889 0.40942 0.41968 0.42901 0.45549 0.46205 0.47065 0.48371 0.48552 0.49700 0.50276 0.51138 0.52667 0.52700 0.53449 0.54790 0.55331 0.55721 0.56522 0.57553 0.58032 0.59175 0.59452 0.59758 0.61123 0.62515 0.63172 0.64839 0.66040 0.67318 0.69200 0.69912 0.77021 0.91695 0.92665 0.93834 0.94506 0.95595 0.95953 0.98097 0.98713 0.99455 1.00779 1.01103 1.02270 1.03075 1.03413 1.04217 1.05059 1.05294 1.05806 1.06725 1.06918 1.08199 1.08789 1.09382 1.09978 1.10577 1.11394 1.13306 1.16288 1.18604 1.23331 1.24509 1.25515 1.25553 1.27385 1.27988 1.29187 1.30085 1.30518 1.31332 1.32519 1.32952 1.34447 1.34565 1.36564 1.36997 1.37959 1.39081 1.39466 1.39803 1.41002 1.41919 1.42822 1.43441 1.44282 1.45089 1.46111 1.46926 1.47464 1.49239 1.50013 1.50613 1.51564 1.52931 1.54039 1.55222 1.57022 1.58786 1.59785 1.60925 1.61451 1.63925 1.64771 1.66415 1.67879 1.68984 1.70886 1.71756 1.72344 1.74506 1.76750 1.79490 1.80532 1.82251 1.84820 1.88654 1.96413 1.99246 2.00188 2.00864 2.01171 2.02628 2.05363 2.07061 2.09818 2.16466 2.18499 2.21085 2.22354 2.23633 2.26643 2.27795 2.28454 2.31623 2.32595 2.34938 2.36185 2.38314 2.39312 2.40283 2.42881 2.44642 2.49154 2.51412 2.52440 2.53567 2.61036 2.63813 2.64149 2.66364 2.69597 2.69749 2.72535 2.73406 2.78209 2.79125 2.81404 2.88305 2.89765 3.04727 3.05626 3.08532 3.09504 3.09871 3.10625 3.12502 3.12630 3.14102 3.14723 3.15193 3.15906 3.17523 3.18513 3.19526 3.20804 3.24357 3.26023 3.28471 3.28965 3.29802 3.30225 3.30890 3.31167 3.34868 3.35658 3.46475 3.65925 3.66567 3.67627 3.68889 3.70327 3.70636 3.74877 3.75324 3.77266 3.78157 3.80836 3.81342 3.81718 3.83191 3.83689 3.86935 3.87675 3.87863 3.89482 3.89830 3.90829 3.91734 3.91836 3.93048 3.93981 3.95602 3.98634 4.07863 4.24966 4.26020 4.39853 4.64419 4.66655 4.95721 4.96887 4.98251 4.99110 4.99772 5.00668 5.00717 5.06293 5.07536 5.33593 5.36186 5.36402 5.37588 5.38474 5.39550 5.47217 5.48961 5.54662 5.62270 5.62714 5.64394 5.64807 5.66347 5.66942 5.68400 5.72490 5.80345 6.32970 6.34556 6.37847 6.41579 6.44590 6.46671 6.57161 6.63599 6.66829 14.55872 49.85601 49.86367 49.86848 49.89758 49.89877 49.92267 49.93553 49.93887 49.95719 66.83612 66.84419 66.85215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.915990 -0.306376 -0.379004 -0.446722 -0.874521 0.544962 0.519034 0.307595 0.305905 0.273423 -0.662683 0.381939 -0.709717 0.400747 0.285624 0.384694 -0.737754 0.390423 -0.807102 0.437147 -0.584820 0.284591 -0.633106 0.361774 0.264007 -0.607021 0.366341 0.278253 -0.564174 0.258353 0.352200 -0.00000 -5.3516 -2.1293 4.6410 7.3968 -75.7544 -80.2681 -75.9210 -7.7806 0.3481 3.8566 1.5601 -2.9536 1.3935 -7.7806 0.3481 3.8566 -92.8211 -40.9604 43.3428 -13.0498 11.6266 37.2722 -6.8607 6.2026 14.3100 -5.9658 -2135.8213 -1126.3171 -697.1379 10.9417 26.9173 -84.8378 70.0536 7.5155 -7.4462 -680.7106 -334.6691 -344.9974 -36.0885 -20.8051 -15.2196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF119 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9917059 RMSD=2.686e-09 Dipole=1.6243659,2.4142296,-0.0417439 Quadrupole=3.4121626,-6.5030134,3.0908508,0.4967124,-2.3166312,-2.8311858 PG=C01 [X(B1F3H18O9)] 0 -0.0117169561 -1.802728882 -0.4834541398 0 0.6335834833 -2.8125430498 -1.1432034986 0 -1.1923228912 -2.1792601436 0.1473493086 0 0.8830669249 -1.2363380567 0.5093024038 0 -0.3576113034 -0.7175105802 -1.467645651 0 -1.0229655967 0.034960786 -1.1689055965 0 0.4267727664 -0.3160681892 -1.942498295 0 -2.1735590048 2.050154507 2.4516038471 0 2.5605855878 3.2638120376 -0.7959877731 0 1.4078304807 -1.7506529563 3.7527919836 0 1.6816921769 0.4651938335 -2.6118479398 0 1.9274778834 1.2534675774 -2.0820753893 0 -1.8840443699 1.1506005867 -0.8220169738 0 -1.560970196 1.9759937515 -1.2458048048 0 2.476657411 -0.063940933 -2.7303365534 0 -1.9238117814 1.3243359502 0.1412115574 0 1.8384191037 2.6534650115 -0.9740429639 0 1.5615184198 2.2601973918 -0.0929078097 0 -1.6412762867 1.4558852746 1.9140970122 0 -1.7723769533 0.5294080008 2.2778350943 0 0.6658606825 -2.0038737448 3.1968436884 0 0.9597535683 -1.9027752919 2.278096153 0 -0.6764543662 3.3265917643 -1.959256929 0 0.2642398046 3.2350800268 -1.710639457 0 -0.699091692 3.4607238151 -2.9113155078 0 -1.8763268691 -1.0368894664 2.6797993387 0 -1.0460979239 -1.3622718422 3.0809975463 0 -1.9512198899 -1.5527593644 1.863056131 0 1.0630456569 1.4536205839 1.2158300872 0 1.0807328094 0.5005549154 1.0299616207 0 0.1607529777 1.6195677005 1.5537157394 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.8027,-.4835;.6336,-2.8125,-1.1432;-1.1923,-2.1793,.1473;.8831,-1.2363,.5093;-.3576,-.7175,-1.4676;-1.023,.035,-1.1689;.4268,-.3161,-1.9425;-2.1736,2.0502,2.4516;2.5606,3.2638,-.796;1.4078,-1.7507,3.7528;1.6817,.4652,-2.6118;1.9275,1.2535,-2.0821;-1.884,1.1506,-.822;-1.561,1.976,-1.2458;2.4767,-.0639,-2.7303;-1.9238,1.3243,.1412;1.8384,2.6535,-.974;1.5615,2.2602,-.0929;-1.6413,1.4559,1.9141;-1.7724,.5294,2.2778;.6659,-2.0039,3.1968;.9598,-1.9028,2.2781;-.6765,3.3266,-1.9593;.2642,3.2351,-1.7106;-.6991,3.4607,-2.9113;-1.8763,-1.0369,2.6798;-1.0461,-1.3623,3.081;-1.9512,-1.5528,1.8631;1.063,1.4536,1.2158;1.0807,.5006,1.03;.1608,1.6196,1.5537; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1088.0881905994 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) -0.0332007991 0.000000 1.367994 0.000000 1.390510 2.323899 0.000000 1.451552 2.297268 2.308106 0.000000 1.505315 2.340276 2.332737 2.390981 0.000000 2.206710 3.294403 2.581469 2.839990 1.047929 0.000000 2.128672 2.629454 3.234257 2.658275 1.000949 1.680300 0.000000 5.304040 6.666972 4.915319 4.890453 5.130122 4.300344 5.627510 0.000000 5.690717 6.384042 6.678416 4.976867 4.981759 4.838015 4.322405 5.867874 0.000000 4.468065 5.069304 4.465839 3.325676 5.606883 5.772373 5.954565 5.381968 6.867685 0.000000 3.541351 3.741525 4.781869 3.643431 2.620448 3.095538 1.622721 6.558476 3.449937 6.744896 0.000000 3.956817 4.368991 5.146563 3.742348 3.079596 3.320204 2.176015 6.165019 2.469075 6.583346 0.981043 0.000000 3.513174 4.706179 3.536400 3.889318 2.497333 1.451358 2.957443 3.407288 4.921491 6.338974 4.048179 4.015723 0.000000 4.154529 5.268461 4.398058 4.401454 2.958420 2.015681 3.112885 3.748546 4.341432 6.905624 3.829288 3.659325 0.982470 0.000000 3.776754 3.670249 5.120261 3.795959 3.170902 3.833433 2.210494 7.276429 3.850025 6.783682 0.962285 1.567612 4.912486 4.761051 0.000000 3.718178 5.030284 3.579148 3.817212 3.034888 2.047051 3.543730 2.434563 4.974910 5.796457 4.617047 4.447523 0.979579 1.574842 5.434816 0.000000 4.849881 5.599776 5.813618 4.271250 4.053353 3.883563 3.427649 5.309897 0.962160 6.474923 2.737791 1.787641 4.017269 3.476876 3.297910 4.143037 0.000000 4.374353 5.262783 5.229737 3.612300 3.799962 3.576172 3.368349 4.524319 1.581044 5.558772 3.095406 2.259252 3.692521 3.340640 3.632510 3.616376 1.003859 0.000000 4.361454 5.722024 4.066600 3.948901 4.219909 3.450542 4.721226 0.961974 5.316841 4.791632 5.701558 5.361564 2.763775 3.203427 6.390463 1.800071 4.678016 3.864309 0.000000 4.020386 5.353577 3.494612 3.646498 4.193447 3.561758 4.833457 1.582344 5.974941 4.181853 5.986962 5.763854 3.163453 3.814884 6.594554 2.284733 5.303223 4.441949 1.003919 0.000000 3.747554 4.414861 3.575335 2.803421 4.945673 5.105756 5.414673 5.005280 6.876133 0.961103 6.392895 6.330003 5.709988 6.366730 6.494135 5.207713 6.360974 5.459576 4.351810 3.634157 0.000000 2.929151 3.555187 3.041046 1.891732 4.143777 4.423553 4.540388 5.047119 6.221437 1.548755 5.480878 5.468954 5.198172 5.815219 5.546774 4.826538 5.666373 4.828470 4.263620 3.657875 0.969892 0.000000 5.378643 6.330175 5.917628 5.417215 4.086332 3.402875 3.806095 4.829732 3.440285 7.921500 3.764881 3.330674 2.736152 1.765077 4.693867 3.158623 2.783583 3.103059 4.408321 5.194057 7.536647 6.926660 0.000000 5.192461 6.085404 5.906672 5.030375 4.008580 3.491581 3.562419 4.967009 2.471966 7.484278 3.239385 2.613640 3.122472 2.265560 4.100989 3.444977 1.832728 2.291372 4.464890 5.232246 7.189668 6.541507 0.977287 0.000000 5.837031 6.652527 6.434915 6.022146 4.433783 3.857038 4.058366 5.738002 3.890872 8.718251 3.838100 3.529658 3.332559 2.391900 4.747778 3.921991 3.292970 3.807236 5.309585 6.055728 8.308702 7.645187 0.961727 1.555810 0.000000 3.750927 4.905909 2.861149 3.516403 4.428295 4.085293 5.214354 3.109704 7.089663 3.527954 6.551129 6.510769 4.128909 4.958557 7.011752 3.467285 6.385031 5.511576 2.618296 1.620391 2.768594 2.992403 6.480780 6.489045 7.271518 0.000000 3.737548 4.771634 3.048794 3.217321 4.645416 4.473754 5.338483 3.648556 7.031346 2.573696 6.571831 6.507040 4.717012 5.489110 6.918603 4.078061 6.394524 5.476826 3.107717 2.179680 1.831905 2.227158 6.893928 6.768487 7.699969 0.977811 0.000000 3.054549 4.160031 1.977897 3.156890 3.785605 3.546167 4.654729 3.657432 7.115214 3.859208 6.106959 6.203488 3.810812 4.719048 6.551483 3.353085 6.332679 5.541098 3.024998 2.130598 2.971801 2.961171 6.327967 6.372046 7.035443 0.968917 1.529350 0.000000 3.827074 4.893836 4.407512 2.787015 3.732709 3.471455 3.675824 3.515480 3.093029 4.101514 4.001354 3.415184 3.595828 3.635654 4.457973 3.176923 2.614646 1.616118 2.793016 3.165698 4.004552 3.521998 4.076157 3.517942 4.915986 4.121378 3.982033 4.306161 0.000000 2.964623 3.987381 3.623147 1.823994 3.128987 3.078529 3.151199 3.874628 3.627623 3.548061 3.691230 3.311892 3.555600 3.786110 4.050568 3.239719 3.037292 2.142039 3.017231 3.114202 3.337613 2.710806 4.473211 3.956663 5.240615 3.718858 3.492890 3.755381 0.971182 0.000000 3.986467 5.209659 4.270805 3.125497 3.854771 3.365239 4.005117 2.537838 3.739498 4.213019 4.582331 4.058857 3.169421 3.305856 5.152739 2.535299 3.205163 2.254755 1.844987 2.334478 4.010528 3.683752 3.994474 3.643708 4.905680 3.531929 3.560961 3.823582 0.977669 1.540413 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0101,1.5379,-.5055;1.2231,2.8841,-.3883;1.9028,.8769,-1.342;1.0737,.9307,.8114;-.372,1.307,-1.0555;-.623,.346,-1.3897;-1.1135,1.6834,-.4985;.4148,-3.7326,-.5062;-3.408,-.438,2.4879;3.458,-.5539,2.5922;-2.3451,2.1388,.455;-2.6323,1.4007,1.0339;-1.0791,-.9643,-1.8157;-2.0227,-1.0926,-1.5742;-2.1664,2.8974,1.0194;-.5798,-1.7005,-1.4054;-2.9431,-.2413,1.6687;-2.0338,-.6608,1.7384;.4172,-2.7808,-.3666;1.3639,-2.4668,-.4808;3.4167,-.3587,1.6521;2.6975,.2808,1.5322;-3.6417,-1.137,-.8725;-3.577,-.8302,.0531;-4.3519,-.6339,-1.2817;2.8064,-1.7512,-.6618;3.1628,-1.4366,.1927;2.6761,-.9352,-1.1677;-.5025,-1.1774,1.7272;.0834,-.4361,1.5028;-.2508,-1.8854,1.1017; 0.5546746 0.3796105 0.3143496 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= 1.41D-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 -1012.99170587396 -1012.99170587 1 1.009880792653e+03 -4.578119759107e+03 1.467192270780e+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. 1 Singlet-A 7.5071 165.16 0.0136 0.000 61 62 0.64151 61 63 0.25940 -1012.71582620 2 Singlet-A 7.6276 162.55 0.0165 0.000 57 62 -0.10903 60 62 0.67360 3 Singlet-A 7.7530 159.92 0.0727 0.000 57 62 -0.15157 58 62 0.56472 59 62 -0.33560 4 Singlet-A 7.8249 158.45 0.0411 0.000 58 62 0.33300 59 62 0.47136 59 63 0.28188 59 64 -0.10354 61 62 0.12334 61 64 0.11188 5 Singlet-A 7.9062 156.82 0.0123 0.000 55 62 0.14242 57 62 0.61524 58 62 0.13208 59 62 -0.11127 60 62 0.13580 6 Singlet-A 8.0082 154.82 0.0479 0.000 55 62 0.61360 55 63 -0.14831 56 62 0.23899 7 Singlet-A 8.0665 153.70 0.0381 0.000 55 62 -0.21063 56 62 0.58666 56 63 0.17621 56 64 0.11678 57 62 0.13188 57 63 0.10426 8 Singlet-A 8.0823 153.40 0.0162 0.000 58 62 0.10341 59 62 0.17153 61 62 -0.25044 61 63 0.60612 9 Singlet-A 8.2021 151.16 0.0643 0.000 54 62 0.66246 54 63 -0.13381 10 Singlet-A 8.3375 148.71 0.0369 0.000 59 62 -0.32458 59 63 0.39232 59 64 -0.10073 60 63 0.19384 61 63 0.16057 61 64 0.28378 61 65 -0.16322 61 66 -0.12728 11 Singlet-A 8.4336 147.01 0.0025 0.000 58 63 -0.19875 60 63 0.62269 60 64 0.11107 61 64 -0.12939 12 Singlet-A 8.5104 145.68 0.0008 0.000 59 63 -0.36152 59 64 0.10268 61 64 0.52114 61 65 -0.16354 61 66 -0.13022 13 Singlet-A 8.5920 144.30 0.0040 0.000 52 62 -0.11245 57 63 0.12924 58 63 0.60867 59 63 -0.11865 60 63 0.12960 61 64 -0.12078 14 Singlet-A 8.6297 143.67 0.0011 0.000 52 62 -0.11177 56 63 -0.25703 56 66 0.11681 57 62 0.13961 57 64 -0.11146 58 66 0.11008 60 63 -0.10444 60 64 0.50682 60 66 0.11832 15 Singlet-A 8.6555 143.24 0.0263 0.000 56 62 -0.24278 56 63 0.36780 56 64 0.16389 56 65 -0.13274 57 63 0.30337 57 66 -0.16944 58 63 -0.10806 58 64 0.11947 60 64 0.22730 60 66 0.11471 16 Singlet-A 8.7326 141.98 0.0320 0.000 52 62 0.36480 53 62 0.37544 56 63 -0.15341 57 63 0.16560 57 64 -0.18860 57 66 -0.13431 58 63 0.11208 58 64 0.11326 17 Singlet-A 8.7951 140.97 0.0028 0.000 51 62 -0.11764 53 62 0.32097 56 63 0.12475 57 66 0.11340 58 64 -0.28799 59 63 0.11830 59 64 0.29097 60 64 0.29176 60 66 -0.10783 18 Singlet-A 8.8345 140.34 0.0031 0.000 51 62 0.17967 52 62 0.33230 56 63 0.10796 57 63 -0.11219 58 64 -0.27201 59 63 -0.19291 59 64 -0.32100 59 65 0.13059 59 66 0.12625 60 64 0.13926 19 Singlet-A 8.8529 140.05 0.0031 0.000 51 62 0.17582 52 62 -0.26863 53 62 0.41375 57 63 -0.14896 58 64 0.13790 59 64 -0.23233 61 64 0.11870 61 65 0.25769 20 Singlet-A 8.8847 139.55 0.0046 0.000 51 62 -0.23151 52 62 0.16592 53 62 -0.18436 61 64 0.24585 61 65 0.50610 61 66 0.14477 PT6959.300S Fri Sep 30 01:03:47 2022 -24.66124 -24.64950 -24.63792 -19.17183 -19.16195 -19.16012 -19.14790 -19.14683 -19.14038 -19.13852 -19.13560 -19.12627 -6.87153 -1.20855 -1.16724 -1.16078 -1.07425 -1.05614 -1.04611 -1.04039 -1.03654 -1.03138 -1.02317 -1.01976 -1.01046 -0.60170 -0.59601 -0.58417 -0.57038 -0.56483 -0.56110 -0.55927 -0.55612 -0.55076 -0.53663 -0.52928 -0.51045 -0.49975 -0.46285 -0.45519 -0.45098 -0.43316 -0.42743 -0.42306 -0.41335 -0.41212 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3.14723 3.15193 3.15906 3.17523 3.18513 3.19526 3.20804 3.24357 3.26023 3.28471 3.28965 3.29802 3.30225 3.30890 3.31167 3.34868 3.35658 3.46475 3.65925 3.66567 3.67627 3.68889 3.70327 3.70636 3.74877 3.75324 3.77266 3.78157 3.80836 3.81342 3.81718 3.83191 3.83689 3.86935 3.87675 3.87863 3.89482 3.89830 3.90829 3.91734 3.91836 3.93048 3.93981 3.95602 3.98634 4.07863 4.24966 4.26020 4.39853 4.64419 4.66655 4.95721 4.96887 4.98251 4.99110 4.99772 5.00668 5.00717 5.06293 5.07536 5.33593 5.36186 5.36402 5.37588 5.38474 5.39550 5.47217 5.48961 5.54662 5.62270 5.62714 5.64394 5.64807 5.66347 5.66942 5.68400 5.72490 5.80345 6.32970 6.34556 6.37847 6.41579 6.44590 6.46671 6.57161 6.63599 6.66829 14.55872 49.85601 49.86367 49.86848 49.89758 49.89877 49.92267 49.93553 49.93887 49.95719 66.83612 66.84419 66.85215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.915990 -0.306376 -0.379004 -0.446722 -0.874521 0.544962 0.519034 0.307595 0.305905 0.273423 -0.662683 0.381939 -0.709717 0.400747 0.285624 0.384694 -0.737754 0.390423 -0.807102 0.437147 -0.584820 0.284591 -0.633106 0.361774 0.264007 -0.607021 0.366341 0.278253 -0.564174 0.258353 0.352200 -0.00000 -5.3516 -2.1293 4.6410 7.3968 -75.7544 -80.2681 -75.9210 -7.7806 0.3481 3.8566 1.5601 -2.9536 1.3935 -7.7806 0.3481 3.8566 -92.8211 -40.9604 43.3428 -13.0498 11.6266 37.2722 -6.8607 6.2026 14.3100 -5.9658 -2135.8213 -1126.3171 -697.1379 10.9417 26.9173 -84.8378 70.0536 7.5155 -7.4462 -680.7106 -334.6691 -344.9974 -36.0885 -20.8051 -15.2196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF119 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9917059 RMSD=2.686e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0117169561 -1.802728882 -0.4834541398 0 0.6335834833 -2.8125430498 -1.1432034986 0 -1.1923228912 -2.1792601436 0.1473493086 0 0.8830669249 -1.2363380567 0.5093024038 0 -0.3576113034 -0.7175105802 -1.467645651 0 -1.0229655967 0.034960786 -1.1689055965 0 0.4267727664 -0.3160681892 -1.942498295 0 -2.1735590048 2.050154507 2.4516038471 0 2.5605855878 3.2638120376 -0.7959877731 0 1.4078304807 -1.7506529563 3.7527919836 0 1.6816921769 0.4651938335 -2.6118479398 0 1.9274778834 1.2534675774 -2.0820753893 0 -1.8840443699 1.1506005867 -0.8220169738 0 -1.560970196 1.9759937515 -1.2458048048 0 2.476657411 -0.063940933 -2.7303365534 0 -1.9238117814 1.3243359502 0.1412115574 0 1.8384191037 2.6534650115 -0.9740429639 0 1.5615184198 2.2601973918 -0.0929078097 0 -1.6412762867 1.4558852746 1.9140970122 0 -1.7723769533 0.5294080008 2.2778350943 0 0.6658606825 -2.0038737448 3.1968436884 0 0.9597535683 -1.9027752919 2.278096153 0 -0.6764543662 3.3265917643 -1.959256929 0 0.2642398046 3.2350800268 -1.710639457 0 -0.699091692 3.4607238151 -2.9113155078 0 -1.8763268691 -1.0368894664 2.6797993387 0 -1.0460979239 -1.3622718422 3.0809975463 0 -1.9512198899 -1.5527593644 1.863056131 0 1.0630456569 1.4536205839 1.2158300872 0 1.0807328094 0.5005549154 1.0299616207 0 0.1607529777 1.6195677005 1.5537157394 Gaussian 16 30-Sep-2022 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.8027,-.4835;.6336,-2.8125,-1.1432;-1.1923,-2.1793,.1473;.8831,-1.2363,.5093;-.3576,-.7175,-1.4676;-1.023,.035,-1.1689;.4268,-.3161,-1.9425;-2.1736,2.0502,2.4516;2.5606,3.2638,-.796;1.4078,-1.7507,3.7528;1.6817,.4652,-2.6118;1.9275,1.2535,-2.0821;-1.884,1.1506,-.822;-1.561,1.976,-1.2458;2.4767,-.0639,-2.7303;-1.9238,1.3243,.1412;1.8384,2.6535,-.974;1.5615,2.2602,-.0929;-1.6413,1.4559,1.9141;-1.7724,.5294,2.2778;.6659,-2.0039,3.1968;.9598,-1.9028,2.2781;-.6765,3.3266,-1.9593;.2642,3.2351,-1.7106;-.6991,3.4607,-2.9113;-1.8763,-1.0369,2.6798;-1.0461,-1.3623,3.081;-1.9512,-1.5528,1.8631;1.063,1.4536,1.2158;1.0807,.5006,1.03;.1608,1.6196,1.5537; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1088.0881905994 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) -0.0332007991 0.000000 1.367994 0.000000 1.390510 2.323899 0.000000 1.451552 2.297268 2.308106 0.000000 1.505315 2.340276 2.332737 2.390981 0.000000 2.206710 3.294403 2.581469 2.839990 1.047929 0.000000 2.128672 2.629454 3.234257 2.658275 1.000949 1.680300 0.000000 5.304040 6.666972 4.915319 4.890453 5.130122 4.300344 5.627510 0.000000 5.690717 6.384042 6.678416 4.976867 4.981759 4.838015 4.322405 5.867874 0.000000 4.468065 5.069304 4.465839 3.325676 5.606883 5.772373 5.954565 5.381968 6.867685 0.000000 3.541351 3.741525 4.781869 3.643431 2.620448 3.095538 1.622721 6.558476 3.449937 6.744896 0.000000 3.956817 4.368991 5.146563 3.742348 3.079596 3.320204 2.176015 6.165019 2.469075 6.583346 0.981043 0.000000 3.513174 4.706179 3.536400 3.889318 2.497333 1.451358 2.957443 3.407288 4.921491 6.338974 4.048179 4.015723 0.000000 4.154529 5.268461 4.398058 4.401454 2.958420 2.015681 3.112885 3.748546 4.341432 6.905624 3.829288 3.659325 0.982470 0.000000 3.776754 3.670249 5.120261 3.795959 3.170902 3.833433 2.210494 7.276429 3.850025 6.783682 0.962285 1.567612 4.912486 4.761051 0.000000 3.718178 5.030284 3.579148 3.817212 3.034888 2.047051 3.543730 2.434563 4.974910 5.796457 4.617047 4.447523 0.979579 1.574842 5.434816 0.000000 4.849881 5.599776 5.813618 4.271250 4.053353 3.883563 3.427649 5.309897 0.962160 6.474923 2.737791 1.787641 4.017269 3.476876 3.297910 4.143037 0.000000 4.374353 5.262783 5.229737 3.612300 3.799962 3.576172 3.368349 4.524319 1.581044 5.558772 3.095406 2.259252 3.692521 3.340640 3.632510 3.616376 1.003859 0.000000 4.361454 5.722024 4.066600 3.948901 4.219909 3.450542 4.721226 0.961974 5.316841 4.791632 5.701558 5.361564 2.763775 3.203427 6.390463 1.800071 4.678016 3.864309 0.000000 4.020386 5.353577 3.494612 3.646498 4.193447 3.561758 4.833457 1.582344 5.974941 4.181853 5.986962 5.763854 3.163453 3.814884 6.594554 2.284733 5.303223 4.441949 1.003919 0.000000 3.747554 4.414861 3.575335 2.803421 4.945673 5.105756 5.414673 5.005280 6.876133 0.961103 6.392895 6.330003 5.709988 6.366730 6.494135 5.207713 6.360974 5.459576 4.351810 3.634157 0.000000 2.929151 3.555187 3.041046 1.891732 4.143777 4.423553 4.540388 5.047119 6.221437 1.548755 5.480878 5.468954 5.198172 5.815219 5.546774 4.826538 5.666373 4.828470 4.263620 3.657875 0.969892 0.000000 5.378643 6.330175 5.917628 5.417215 4.086332 3.402875 3.806095 4.829732 3.440285 7.921500 3.764881 3.330674 2.736152 1.765077 4.693867 3.158623 2.783583 3.103059 4.408321 5.194057 7.536647 6.926660 0.000000 5.192461 6.085404 5.906672 5.030375 4.008580 3.491581 3.562419 4.967009 2.471966 7.484278 3.239385 2.613640 3.122472 2.265560 4.100989 3.444977 1.832728 2.291372 4.464890 5.232246 7.189668 6.541507 0.977287 0.000000 5.837031 6.652527 6.434915 6.022146 4.433783 3.857038 4.058366 5.738002 3.890872 8.718251 3.838100 3.529658 3.332559 2.391900 4.747778 3.921991 3.292970 3.807236 5.309585 6.055728 8.308702 7.645187 0.961727 1.555810 0.000000 3.750927 4.905909 2.861149 3.516403 4.428295 4.085293 5.214354 3.109704 7.089663 3.527954 6.551129 6.510769 4.128909 4.958557 7.011752 3.467285 6.385031 5.511576 2.618296 1.620391 2.768594 2.992403 6.480780 6.489045 7.271518 0.000000 3.737548 4.771634 3.048794 3.217321 4.645416 4.473754 5.338483 3.648556 7.031346 2.573696 6.571831 6.507040 4.717012 5.489110 6.918603 4.078061 6.394524 5.476826 3.107717 2.179680 1.831905 2.227158 6.893928 6.768487 7.699969 0.977811 0.000000 3.054549 4.160031 1.977897 3.156890 3.785605 3.546167 4.654729 3.657432 7.115214 3.859208 6.106959 6.203488 3.810812 4.719048 6.551483 3.353085 6.332679 5.541098 3.024998 2.130598 2.971801 2.961171 6.327967 6.372046 7.035443 0.968917 1.529350 0.000000 3.827074 4.893836 4.407512 2.787015 3.732709 3.471455 3.675824 3.515480 3.093029 4.101514 4.001354 3.415184 3.595828 3.635654 4.457973 3.176923 2.614646 1.616118 2.793016 3.165698 4.004552 3.521998 4.076157 3.517942 4.915986 4.121378 3.982033 4.306161 0.000000 2.964623 3.987381 3.623147 1.823994 3.128987 3.078529 3.151199 3.874628 3.627623 3.548061 3.691230 3.311892 3.555600 3.786110 4.050568 3.239719 3.037292 2.142039 3.017231 3.114202 3.337613 2.710806 4.473211 3.956663 5.240615 3.718858 3.492890 3.755381 0.971182 0.000000 3.986467 5.209659 4.270805 3.125497 3.854771 3.365239 4.005117 2.537838 3.739498 4.213019 4.582331 4.058857 3.169421 3.305856 5.152739 2.535299 3.205163 2.254755 1.844987 2.334478 4.010528 3.683752 3.994474 3.643708 4.905680 3.531929 3.560961 3.823582 0.977669 1.540413 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0101,1.5379,-.5055;1.2231,2.8841,-.3883;1.9028,.8769,-1.342;1.0737,.9307,.8114;-.372,1.307,-1.0555;-.623,.346,-1.3897;-1.1135,1.6834,-.4985;.4148,-3.7326,-.5062;-3.408,-.438,2.4879;3.458,-.5539,2.5922;-2.3451,2.1388,.455;-2.6323,1.4007,1.0339;-1.0791,-.9643,-1.8157;-2.0227,-1.0926,-1.5742;-2.1664,2.8974,1.0194;-.5798,-1.7005,-1.4054;-2.9431,-.2413,1.6687;-2.0338,-.6608,1.7384;.4172,-2.7808,-.3666;1.3639,-2.4668,-.4808;3.4167,-.3587,1.6521;2.6975,.2808,1.5322;-3.6417,-1.137,-.8725;-3.577,-.8302,.0531;-4.3519,-.6339,-1.2817;2.8064,-1.7512,-.6618;3.1628,-1.4366,.1927;2.6761,-.9352,-1.1677;-.5025,-1.1774,1.7272;.0834,-.4361,1.5028;-.2508,-1.8854,1.1017; 0.5546746 0.3796105 0.3143496 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= 4.16D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99914914343 -1013.04154587372 -0.042396730294 -1013.04175804005 -0.000212166331 -1013.04203253788 -0.000274497829 -1013.04205264518 -0.000020107299 -1013.04205392906 -0.000001283880 -1013.04205404427 -0.000000115209 -1013.04205405764 -0.000000013369 -1013.04205405773 -0.000000000095 -1013.04205405788 -0.000000000146 -1013.04205406 10 1.009736394584e+03 -4.578366323919e+03 1.467532885477e+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. PT3222.400S Fri Sep 30 01:10:47 2022 -24.65741 -24.64666 -24.63549 -19.16855 -19.15969 -19.15844 -19.14612 -19.14606 -19.13897 -19.13640 -19.13454 -19.12542 -6.85991 -1.20346 -1.16288 -1.15654 -1.07066 -1.05316 -1.04347 -1.03784 -1.03415 -1.02854 -1.02008 -1.01746 -1.00823 -0.59701 -0.59245 -0.58114 -0.56748 -0.56209 -0.55872 -0.55593 -0.55286 -0.54846 -0.53396 -0.52585 -0.50645 -0.49607 -0.46092 -0.45392 -0.44892 -0.43110 -0.42535 -0.42161 -0.41226 -0.41068 -0.39864 -0.39800 -0.39154 -0.38732 -0.37640 -0.37249 -0.37091 -0.35995 -0.35271 -0.34651 -0.34368 -0.33841 -0.33565 -0.33126 -0.32186 -0.02256 0.00294 0.01239 0.02328 0.02978 0.04550 0.06032 0.06844 0.07642 0.08814 0.09229 0.10204 0.11092 0.11215 0.11889 0.12608 0.13037 0.13721 0.14192 0.14704 0.15336 0.15568 0.16382 0.16621 0.17635 0.18067 0.18183 0.19183 0.19213 0.19656 0.19979 0.21145 0.21370 0.21427 0.22578 0.22695 0.23203 0.23734 0.24326 0.24828 0.25126 0.25561 0.25971 0.26177 0.27030 0.27316 0.27727 0.28003 0.28798 0.28846 0.29278 0.29910 0.30409 0.30854 0.31807 0.32619 0.33567 0.34482 0.34764 0.35396 0.36315 0.36430 0.38393 0.38747 0.39729 0.40926 0.41352 0.41841 0.42579 0.44368 0.45030 0.45566 0.45831 0.47210 0.47410 0.48530 0.48613 0.50119 0.50673 0.51201 0.51913 0.52584 0.53201 0.53485 0.54218 0.54939 0.55697 0.56002 0.56999 0.57766 0.59013 0.59207 0.59509 0.60017 0.61468 0.61893 0.62995 0.63429 0.64134 0.65114 0.66424 0.66652 0.67453 0.68067 0.69389 0.70146 0.70803 0.72697 0.73426 0.74839 0.76676 0.77777 0.77860 0.78509 0.79304 0.80037 0.80733 0.81894 0.82404 0.83914 0.84774 0.85366 0.85988 0.86590 0.87208 0.88707 0.88949 0.90098 0.90936 0.90985 0.91708 0.92308 0.92900 0.94460 0.94803 0.95759 0.96387 0.96811 0.97624 0.98435 0.99183 0.99962 1.00688 1.00974 1.01191 1.02889 1.03262 1.04088 1.04390 1.05522 1.06017 1.06462 1.06938 1.07777 1.08575 1.09424 1.09922 1.10665 1.11150 1.11375 1.11833 1.12501 1.12628 1.13565 1.14057 1.15196 1.16704 1.17172 1.17986 1.18231 1.19534 1.20186 1.21292 1.21612 1.22050 1.24144 1.24305 1.25424 1.25571 1.25961 1.26889 1.28218 1.29357 1.29543 1.30187 1.30874 1.31325 1.33054 1.33551 1.34065 1.34532 1.35973 1.36706 1.37492 1.38362 1.39286 1.39607 1.39941 1.40205 1.41774 1.42811 1.43251 1.43884 1.44838 1.46016 1.47857 1.48721 1.49292 1.49848 1.50605 1.51628 1.52392 1.52714 1.53690 1.54309 1.55460 1.55788 1.56359 1.56789 1.59221 1.60067 1.61707 1.63657 1.64216 1.64361 1.65247 1.65863 1.66725 1.67295 1.69254 1.70513 1.72035 1.72656 1.74580 1.75620 1.79092 1.79803 1.80903 1.81862 1.84155 1.86601 1.87730 1.90302 1.91027 1.92637 1.98954 2.00143 2.01881 2.04863 2.05669 2.08372 2.10229 2.11639 2.13560 2.14585 2.17779 2.18526 2.21198 2.22008 2.22968 2.24414 2.25956 2.26991 2.29047 2.30899 2.34410 2.36025 2.40081 2.54695 2.58768 2.62196 2.65518 2.69030 2.69618 2.70474 2.71262 2.73318 2.74992 2.76403 2.76881 2.78379 2.79414 2.80995 2.84147 2.84783 2.87639 2.88200 2.89270 2.93125 2.98026 3.01200 3.03600 3.06770 3.07758 3.12780 3.14526 3.15782 3.18465 3.19414 3.20318 3.21673 3.22893 3.25347 3.26401 3.27821 3.28572 3.30494 3.31233 3.32635 3.33737 3.34637 3.35351 3.36492 3.37096 3.38147 3.38949 3.39880 3.40691 3.41410 3.41699 3.43022 3.43366 3.44342 3.45298 3.45835 3.47299 3.47705 3.48787 3.49250 3.50029 3.50819 3.53589 3.53995 3.56340 3.58082 3.59724 3.60424 3.61621 3.65174 3.69896 3.74302 3.75853 3.80050 3.81279 3.82204 3.86104 3.90174 3.90920 3.96142 3.99918 4.00529 4.01619 4.02269 4.02513 4.08967 4.10280 4.10520 4.13722 4.14735 4.15905 4.17019 4.17802 4.18196 4.19155 4.21440 4.23810 4.25279 4.28223 4.29286 4.31532 4.32413 4.33627 4.34898 4.35441 4.36681 4.40103 4.43346 4.61502 4.61636 4.61971 4.62480 4.63623 4.65164 4.67294 4.68477 4.68914 4.70277 4.70874 4.72552 4.74024 4.76181 4.77742 4.78343 4.79079 4.79884 4.80915 4.81626 4.83023 4.85793 4.86754 4.86995 4.87932 4.89639 4.90746 4.93940 4.95032 4.96902 4.99347 5.01647 5.04414 5.07904 5.08500 5.09847 5.10146 5.10869 5.11440 5.11490 5.12802 5.13947 5.14818 5.15462 5.16207 5.18727 5.18861 5.19560 5.20589 5.22625 5.23309 5.23500 5.25174 5.25360 5.26366 5.28196 5.28466 5.29509 5.30524 5.31428 5.32353 5.32926 5.33590 5.35975 5.36533 5.37815 5.39384 5.39652 5.40541 5.42556 5.43778 5.44043 5.44649 5.46496 5.47687 5.48416 5.48975 5.49455 5.50383 5.52310 5.54299 5.55919 5.56144 5.56757 5.57103 5.58332 5.58412 5.59594 5.61321 5.62326 5.63110 5.65569 5.65798 5.69348 5.71529 5.72120 5.73117 5.75446 5.76481 5.76906 5.77324 5.78907 5.79534 5.82159 5.84307 5.86539 5.88562 5.90241 5.95995 6.11883 6.40821 6.48014 6.49710 6.53136 6.54253 6.64292 6.65241 6.65558 6.65752 6.67516 6.68437 6.72151 6.72952 6.75557 6.77083 6.81735 6.87629 6.88232 6.89184 6.90412 6.92678 6.95757 6.97080 6.97992 6.99106 7.00149 7.00338 7.01504 7.02610 7.03169 7.04120 7.06182 7.07176 7.08368 7.08967 7.09720 7.13971 7.16832 7.19854 7.24901 7.34428 7.37857 7.43489 7.46663 7.49000 7.66278 8.00504 8.05565 14.33869 14.34383 14.35609 14.36255 14.37795 14.38714 14.39164 14.39303 14.40055 14.41259 14.41437 14.41942 14.42104 14.42705 14.43280 14.43753 14.43987 14.44899 14.45048 14.45473 14.45973 14.46716 14.47319 14.47839 14.49999 14.50987 14.61621 14.64286 14.65229 14.65716 14.66094 14.66594 14.67243 14.67647 14.70622 14.78456 14.95979 15.00805 15.02118 15.02929 15.04412 15.05491 15.07445 15.07971 15.09219 16.02549 19.35274 19.35846 19.37438 19.37885 19.39234 19.41179 19.41981 19.44227 19.45972 19.48357 19.53601 19.57510 19.59137 19.62632 19.66314 49.98399 49.98722 49.99299 50.02790 50.03531 50.04824 50.05345 50.08541 50.11361 66.99647 67.06659 67.10414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.189328 -0.396933 -0.373835 -0.464518 -1.135991 0.680056 0.554165 0.266067 0.265994 0.230695 -0.656276 0.397219 -0.790050 0.419770 0.238343 0.391888 -0.760218 0.490402 -0.787677 0.514924 -0.574461 0.318438 -0.621717 0.379070 0.227207 -0.651896 0.365918 0.290500 -0.653821 0.307057 0.340351 -0.00000 -5.2132 -2.1807 4.3567 7.1354 -74.8215 -79.5259 -75.4098 -7.7185 0.4345 3.6831 1.7642 -2.9402 1.1760 -7.7185 0.4345 3.6831 -87.5033 -40.5739 41.2592 -13.1301 10.0738 35.6857 -7.1638 5.6110 13.3962 -5.7612 -2118.4544 -1122.4220 -693.7614 7.7277 29.7684 -83.6704 68.5054 6.5179 -8.5317 -671.9602 -335.5407 -343.3417 -35.1006 -19.7822 -14.4264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF119 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0420541 RMSD=3.034e-09 Dipole=1.5070966,2.3680609,-0.042229 Quadrupole=3.1666559,-6.3629885,3.1963326,0.5004414,-2.3005148,-2.8733552 PG=C01 [X(B1F3H18O9)] 0 -0.0117169561 -1.802728882 -0.4834541398 0 0.6335834833 -2.8125430498 -1.1432034986 0 -1.1923228912 -2.1792601436 0.1473493086 0 0.8830669249 -1.2363380567 0.5093024038 0 -0.3576113034 -0.7175105802 -1.467645651 0 -1.0229655967 0.034960786 -1.1689055965 0 0.4267727664 -0.3160681892 -1.942498295 0 -2.1735590048 2.050154507 2.4516038471 0 2.5605855878 3.2638120376 -0.7959877731 0 1.4078304807 -1.7506529563 3.7527919836 0 1.6816921769 0.4651938335 -2.6118479398 0 1.9274778834 1.2534675774 -2.0820753893 0 -1.8840443699 1.1506005867 -0.8220169738 0 -1.560970196 1.9759937515 -1.2458048048 0 2.476657411 -0.063940933 -2.7303365534 0 -1.9238117814 1.3243359502 0.1412115574 0 1.8384191037 2.6534650115 -0.9740429639 0 1.5615184198 2.2601973918 -0.0929078097 0 -1.6412762867 1.4558852746 1.9140970122 0 -1.7723769533 0.5294080008 2.2778350943 0 0.6658606825 -2.0038737448 3.1968436884 0 0.9597535683 -1.9027752919 2.278096153 0 -0.6764543662 3.3265917643 -1.959256929 0 0.2642398046 3.2350800268 -1.710639457 0 -0.699091692 3.4607238151 -2.9113155078 0 -1.8763268691 -1.0368894664 2.6797993387 0 -1.0460979239 -1.3622718422 3.0809975463 0 -1.9512198899 -1.5527593644 1.863056131 0 1.0630456569 1.4536205839 1.2158300872 0 1.0807328094 0.5005549154 1.0299616207 0 0.1607529777 1.6195677005 1.5537157394