Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF158 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3095,-1.9242,.1626;1.2548,-2.91,.4208;.0548,-1.2214,1.4085;.8583,-.941,-.7442;-1.1138,-3.3106,-.1253;-.4156,1.8143,1.6493;3.1259,-1.7566,2.0902;-2.1598,1.3472,.7551;-2.1596,-1.4201,-.967;-.7823,.3302,1.8684;-2.2483,-.522,-2.2124;1.7702,-1.0979,2.3077;-.5973,1.8885,-2.1138;-.1393,2.7183,-.8474;1.6683,2.0694,.6532;1.2012,3.5379,.9918;-.015,.0096,-3.6939;.0671,-.321,-2.1828;-2.0108,2.0235,-.7186;-2.7662,.5582,-.6091;2.376,.3369,-.2515;2.9109,.3639,1.1835;-.9051,-2.4204,-.4208;-1.1642,1.2252,1.8947;-2.7214,-.7222,-1.3895;2.723,-.9378,2.4011;-.8625,2.6064,-1.5022;.8711,2.6852,.6881;-.4308,.1951,-2.8453;-2.671,1.4781,-.1356;2.7866,.9353,.3894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124581/Gau-164438.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124581/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF158 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 3 4 5 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 10 12 18 23 24 28 26 24 30 23 25 24 25 26 27 29 27 28 28 31 28 29 29 27 30 25 30 31 26 31 1.3899 1.4529 1.4457 1.4359 1.822 1.9407 1.755 0.9609 0.9836 1.827 0.964 1.5181 1.0353 1.695 0.9905 0.9734 0.9701 0.9707 0.9797 1.8521 0.982 1.8383 1.0079 1.6145 0.9635 0.9631 0.9763 1.5074 1.0359 1.5002 1.0389 0.9683 1.7923 0.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 10 1 24 3 27 27 26 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 6 6 6 14 14 15 13 13 17 8 8 19 15 15 21 1 1 1 1 1 1 3 3 3 4 6 12 13 14 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 10 12 12 18 28 26 29 28 31 5 9 9 8 10 10 11 20 20 12 22 22 14 19 19 14 15 16 15 16 16 17 18 18 19 20 20 21 22 22 107.6336 109.9202 113.9313 105.9874 111.5476 107.5353 135.1443 105.8516 103.5892 125.6804 162.2959 157.3308 160.1942 163.668 162.675 112.2683 123.5766 119.0177 105.2905 104.2043 108.1119 103.335 113.3534 106.2362 103.8345 110.7225 99.0472 107.4876 104.3244 104.9819 93.4945 106.5012 119.8224 114.6326 115.8257 106.2956 124.2573 105.1407 106.0141 103.6553 108.9933 105.5438 104.393 111.2724 103.205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 23 3 28 4 27 25 24 23 3 28 4 27 25 8 9 10 15 18 19 20 8 9 10 15 18 19 20 30 25 24 31 29 30 30 30 25 24 31 29 30 30 1 6 11 3 8 1 3 1 6 11 3 8 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.4248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9328 169.9601 174.28 168.0388 169.0768 177.6888 191.1421 167.6662 189.9842 170.7153 173.9912 178.4983 172.1871 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 D63 D64 D65 2 2 4 4 23 23 2 3 23 2 2 3 3 4 4 1 1 12 12 1 10 1 1 28 28 24 24 24 1 1 5 5 6 6 10 10 3 3 29 29 27 27 28 28 27 27 27 9 9 11 11 13 13 14 14 6 6 14 14 16 16 31 31 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 6 6 6 6 6 23 23 23 23 24 24 24 24 12 12 13 13 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 28 28 28 28 28 28 22 22 22 22 3 3 3 3 3 3 4 4 4 23 23 23 23 23 23 24 24 24 24 12 12 29 29 24 24 28 28 28 25 25 25 25 30 30 30 30 26 26 27 27 29 29 27 27 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 26 26 31 31 10 12 10 12 10 12 18 18 18 5 9 5 9 5 9 6 8 6 8 26 26 13 17 8 10 14 15 16 11 20 11 20 19 20 19 20 7 22 14 19 17 18 13 19 6 15 16 8 19 8 19 8 20 8 20 21 22 21 22 21 22 7 12 15 21 166.9309 37.7576 49.3524 -79.8209 -67.3975 163.4292 131.9718 -111.9881 7.4312 31.6363 -174.0782 -90.4749 63.8107 153.7194 -51.9951 -78.0023 30.0149 48.6095 156.6267 45.0867 -100.6815 109.6355 -118.3263 -40.6358 73.0454 32.0751 -84.9 154.6275 76.9998 -33.3001 -127.0228 122.6773 7.8878 117.1534 -101.0523 8.2134 -81.587 32.5059 93.3138 -17.798 174.1061 -63.884 -105.3719 5.2894 0.616 110.557 -125.0513 -7.6005 101.162 -118.5628 -9.8003 106.6554 -5.3872 -4.4873 -116.5299 72.1805 -37.0045 -26.8181 -136.003 -156.1789 94.6361 79.0694 -29.5402 85.926 -25.5027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1104.1132937297 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= 1.89D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00082 0.00141 0.00310 0.00509 0.00573 0.00683 0.00713 0.00724 0.01045 0.01172 0.01296 0.01434 0.01633 0.01699 0.01931 0.02400 0.02719 0.03056 0.03326 0.03481 0.03632 0.03712 0.03929 0.04014 0.04282 0.04593 0.04867 0.05150 0.05305 0.05412 0.05561 0.05811 0.06023 0.06129 0.06336 0.06549 0.06782 0.07031 0.07605 0.07678 0.08054 0.08569 0.08762 0.09249 0.09609 0.09766 0.10167 0.10266 0.10562 0.10725 0.11293 0.11371 0.11775 0.12024 0.12860 0.12966 0.14318 0.15220 0.16188 0.17380 0.17907 0.18618 0.19697 0.23705 0.34281 0.37053 0.37918 0.39393 0.40920 0.42915 0.44525 0.46616 0.46956 0.47913 0.49651 0.50030 0.50852 0.51029 0.51768 0.53518 0.53903 0.54592 0.54639 0.54855 0.55269 0.58374 -5.83795402e-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 R34 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 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 D63 D64 D65 2.61831 2.74883 2.74794 2.70454 3.39969 3.55575 3.29937 1.81475 1.85028 3.49225 1.81869 2.85640 1.95376 3.24634 1.86588 1.84055 1.83617 1.83512 1.84219 3.59635 1.85112 3.47614 1.89556 3.07908 1.81878 1.81872 1.84650 2.91729 1.94029 2.83561 1.96051 1.83151 3.43733 1.85320 1.87808 1.91587 1.99804 1.83367 1.94690 1.88429 2.20169 1.94426 1.90543 2.32246 2.83087 2.72898 2.75857 2.84357 2.80685 1.95493 2.18541 2.13596 1.85981 1.83828 1.95022 1.81515 1.92565 1.85611 1.83653 2.05954 1.73245 1.86430 1.85367 1.85919 1.62360 1.79288 2.13257 1.94280 2.08087 1.86666 2.17215 1.83327 1.86482 1.80334 1.88598 1.83039 1.83292 1.98628 1.79855 3.09360 3.00226 2.99536 3.01464 2.84469 2.93383 3.09374 3.33945 2.97499 3.32301 3.04380 3.09305 3.09956 2.98891 2.98401 0.60498 0.94319 -1.43584 -1.09395 2.81020 2.09583 -2.17253 -0.09297 0.52043 -2.74505 -1.61738 1.40032 2.65966 -0.60582 -1.52136 0.41649 0.80534 2.74319 1.32350 -1.18635 1.96055 -1.98298 -0.66425 1.40966 0.49655 -1.46955 2.72464 1.07338 -0.84827 -2.17746 2.18406 0.16541 2.05724 -1.79570 0.09613 -2.18049 -0.04233 1.72759 -0.25174 2.94932 -1.18277 -1.76912 0.20644 -0.05966 1.77145 -2.32601 -0.00320 1.87360 -1.93004 -0.05324 1.79625 -0.13278 -0.14888 -2.07791 1.10112 -0.82274 -0.57653 -2.50040 -2.90377 1.45555 1.77008 -0.19927 1.47495 -0.49972 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00000 -0.00000 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0.00014 0.00013 0.00019 0.00018 -0.00064 -0.00052 0.00060 0.00062 -0.00044 -0.00069 0.00027 0.00022 -0.00020 -0.00024 -0.00017 -0.00026 -0.00027 -0.00027 -0.00029 -0.00013 -0.00007 -0.00004 0.00003 0.00024 0.00011 0.00006 -0.00007 0.00014 0.00001 -0.00004 -0.00008 0.00029 0.00003 2.61828 2.74883 2.74800 2.70454 3.39943 3.55567 3.29895 1.81475 1.85028 3.49233 1.81869 2.85668 1.95368 3.24626 1.86589 1.84055 1.83618 1.83512 1.84220 3.59657 1.85114 3.47584 1.89558 3.07899 1.81878 1.81872 1.84653 2.91743 1.94025 2.83565 1.96049 1.83151 3.43764 1.85318 1.87810 1.91586 1.99804 1.83364 1.94690 1.88431 2.20185 1.94431 1.90538 2.32224 2.83075 2.72891 2.75846 2.84349 2.80679 1.95494 2.18539 2.13595 1.85982 1.83825 1.95023 1.81512 1.92587 1.85606 1.83654 2.05966 1.73242 1.86420 1.85366 1.85922 1.62376 1.79274 2.13252 1.94301 2.08072 1.86666 2.17211 1.83306 1.86481 1.80334 1.88589 1.83042 1.83320 1.98606 1.79859 3.09345 3.00233 2.99547 3.01473 2.84501 2.93393 3.09365 3.33950 2.97492 3.32303 3.04366 3.09305 3.09953 2.98889 2.98403 0.60480 0.94323 -1.43600 -1.09392 2.81004 2.09620 -2.17216 -0.09261 0.52009 -2.74546 -1.61775 1.39989 2.65932 -0.60623 -1.52134 0.41652 0.80557 2.74343 1.32407 -1.18601 1.96068 -1.98307 -0.66419 1.40972 0.49640 -1.46994 2.72440 1.07374 -0.84792 -2.17712 2.18441 0.16556 2.05737 -1.79551 0.09631 -2.18113 -0.04286 1.72819 -0.25112 2.94889 -1.18347 -1.76885 0.20666 -0.05986 1.77120 -2.32617 -0.00346 1.87332 -1.93032 -0.05353 1.79612 -0.13285 -0.14892 -2.07788 1.10136 -0.82264 -0.57648 -2.50047 -2.90364 1.45555 1.77004 -0.19935 1.47524 -0.49970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001108 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.918908e-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 R34 1 1 1 1 3 3 4 5 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 10 12 18 23 24 28 26 24 30 23 25 24 25 26 27 29 27 28 28 31 28 29 29 27 30 25 30 31 26 31 1.3856 1.4546 1.4541 1.4312 1.799 1.8816 1.746 0.9603 0.9791 1.848 0.9624 1.5115 1.0339 1.7179 0.9874 0.974 0.9717 0.9711 0.9748 1.9031 0.9796 1.8395 1.0031 1.6294 0.9625 0.9624 0.9771 1.5438 1.0268 1.5005 1.0375 0.9692 1.819 0.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 10 1 24 3 27 27 26 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 6 6 6 14 14 15 13 13 17 8 8 19 15 15 21 1 1 1 1 1 1 3 3 3 4 6 12 13 14 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 10 12 12 18 28 26 29 28 31 5 9 9 8 10 10 11 20 20 12 22 22 14 19 19 14 15 16 15 16 16 17 18 18 19 20 20 21 22 22 107.606 109.7712 114.4793 105.0618 111.5493 107.9618 126.1476 111.3982 109.1729 133.0672 162.1967 156.3593 158.0542 162.9243 160.8206 112.0091 125.2147 122.3815 106.5595 105.3257 111.7395 104.0004 110.3316 106.347 105.2252 118.0029 99.262 106.8166 106.2075 106.5238 93.0254 102.7242 122.1874 111.3142 119.2249 106.9519 124.4552 105.0386 106.8462 103.3235 108.0585 104.8738 105.0185 113.8054 103.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 23 3 28 4 27 25 24 23 3 28 4 27 8 9 10 15 18 19 20 8 9 10 15 18 19 30 25 24 31 29 30 30 30 25 24 31 29 30 1 6 11 3 8 1 3 1 6 11 3 8 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0169 171.6212 172.7261 162.9888 168.0961 177.258 191.3365 170.4545 190.3943 174.397 177.2185 177.5915 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 D63 D64 2 2 4 4 23 23 2 3 23 2 2 3 3 4 4 1 1 12 12 1 10 1 1 28 28 24 24 24 1 1 5 5 6 6 10 10 3 3 29 29 27 27 28 28 27 27 27 9 9 11 11 13 13 14 14 6 6 14 14 16 16 31 31 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 6 6 6 6 6 23 23 23 23 24 24 24 24 12 12 13 13 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 28 28 28 28 28 28 22 22 22 3 3 3 3 3 3 4 4 4 23 23 23 23 23 23 24 24 24 24 12 12 29 29 24 24 28 28 28 25 25 25 25 30 30 30 30 26 26 27 27 29 29 27 27 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 26 26 31 10 12 10 12 10 12 18 18 18 5 9 5 9 5 9 6 8 6 8 26 26 13 17 8 10 14 15 16 11 20 11 20 19 20 19 20 7 22 14 19 17 18 13 19 6 15 16 8 19 8 19 8 20 8 20 21 22 21 22 21 22 7 12 15 170.9714 34.6627 54.0408 -82.2678 -62.6788 161.0126 120.0819 -124.477 -5.327 29.8183 -157.2798 -92.6693 80.2327 152.3872 -34.7109 -87.1677 23.8632 46.1425 157.1734 75.8307 -67.9728 112.331 -113.6164 -38.0585 80.7675 28.4503 -84.1989 156.1103 61.5004 -48.6025 -124.7595 125.1376 9.4775 117.8711 -102.886 5.5076 -124.9328 -2.4255 98.9838 -14.4236 168.9837 -67.768 -101.3634 11.8284 -3.4183 101.4965 -133.2703 -0.1836 107.3493 -110.5834 -3.0504 102.9176 -7.6079 -8.5301 -119.0557 63.0897 -47.1397 -33.0329 -143.2622 -166.374 83.3966 101.4179 -11.4176 84.5085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342900322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3095,-1.9242,.1626;1.2548,-2.91,.4208;.0548,-1.2214,1.4085;.8583,-.941,-.7442;-1.1138,-3.3106,-.1253;-.4156,1.8143,1.6493;3.1259,-1.7566,2.0902;-2.1598,1.3472,.7551;-2.1596,-1.4201,-.967;-.7823,.3302,1.8684;-2.2483,-.522,-2.2124;1.7702,-1.0979,2.3077;-.5973,1.8885,-2.1138;-.1393,2.7183,-.8474;1.6682,2.0694,.6532;1.2012,3.5379,.9918;-.015,.0096,-3.6939;.0671,-.321,-2.1828;-2.0108,2.0235,-.7186;-2.7662,.5582,-.6091;2.376,.3369,-.2515;2.9109,.3639,1.1835;-.9051,-2.4204,-.4208;-1.1642,1.2252,1.8947;-2.7214,-.7222,-1.3895;2.723,-.9378,2.4012;-.8625,2.6064,-1.5021;.8711,2.6852,.6881;-.4308,.1951,-2.8453;-2.671,1.4781,-.1356;2.7866,.9353,.3894; 0.000000 1.389936 0.000000 1.452946 2.294887 0.000000 1.445724 2.321924 2.314793 0.000000 2.007672 2.463490 2.843026 3.144393 0.000000 4.088086 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4.018903 6.301924 3.871990 6.216804 4.852452 3.949705 2.418936 1.577727 0.000000 4.326377 5.202633 5.249274 3.219808 4.996620 5.653989 6.814680 5.116938 3.752283 5.624120 2.732264 6.358654 2.523070 3.931341 5.096394 5.990327 0.000000 2.851282 3.859035 3.702462 1.754981 3.816477 4.413343 5.447475 4.046366 2.764873 4.190177 2.324307 4.865010 2.308241 3.326174 4.039863 5.124014 1.549044 0.000000 4.663101 6.025039 4.395535 4.125596 5.441400 2.862807 6.968752 1.628319 3.455703 3.327008 2.960887 5.761726 1.990726 2.000503 3.926773 3.941632 4.109912 3.458051 0.000000 4.027130 5.408976 3.898192 3.924626 4.234642 3.493349 6.881902 1.688607 2.099925 3.182110 2.001338 5.641724 2.955985 3.409280 4.851937 5.213626 4.169639 3.358110 1.652104 0.000000 3.090970 3.500152 3.251408 2.044225 5.049572 3.686318 3.229303 4.754660 4.916330 3.803779 5.095702 2.995857 3.836105 3.514659 2.078746 3.629421 4.203992 3.081110 4.722992 5.159295 0.000000 3.611759 3.747347 3.274280 3.103519 5.604714 3.658694 2.316161 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2.424600 5.135819 5.791299 3.672659 6.142548 2.195505 5.031459 4.385083 2.215064 3.596429 5.693675 4.425406 5.545162 5.954289 1.526521 0.000000 1.431182 2.368835 2.386107 2.333754 0.960324 4.574325 5.157126 3.955813 1.717890 3.370140 2.990197 4.045156 4.742609 5.263896 5.244599 6.464968 4.380848 3.091353 4.543334 3.449017 4.124526 4.962232 0.000000 3.746967 4.939702 2.755970 3.769979 4.781578 0.979123 5.285319 1.511544 3.948042 0.973976 4.502941 3.819305 4.066614 3.282685 3.161478 3.470230 5.790914 4.477176 2.847382 3.034972 3.998889 4.140840 4.088420 0.000000 3.639234 4.867781 4.182028 3.539352 3.355359 4.571589 7.262243 3.011023 0.987383 3.977279 0.971661 5.975108 3.462320 4.353670 5.541424 6.309900 3.620513 2.950413 2.888941 1.500539 5.152358 6.273447 2.690551 4.098849 0.000000 3.553940 3.380630 2.798453 3.808233 5.256631 4.197107 0.962410 5.646610 6.095429 3.721052 6.850425 0.971103 6.363357 5.753726 3.697825 4.900496 6.889676 5.454254 6.475343 6.533530 2.961406 1.818955 4.907938 4.426258 6.768556 0.000000 5.013745 6.229932 5.028065 3.984557 6.124013 3.268822 7.191643 2.891378 4.268888 4.102436 3.448584 6.076193 0.974847 0.979572 3.305417 3.413885 3.544682 3.183057 1.543765 2.951431 4.134687 5.149056 5.175204 3.654573 3.801941 6.450571 0.000000 4.722771 5.685903 4.129599 3.903583 6.389548 1.848020 5.326337 3.342856 5.401811 3.163505 5.286606 4.370919 3.237530 1.839493 1.003087 0.962456 5.237475 4.256472 3.318269 4.452348 2.976825 3.155882 5.520429 2.796326 5.398191 4.457855 2.790745 0.000000 3.826667 4.780735 4.658349 2.694810 4.627758 4.751391 6.771044 4.152345 3.069545 4.735761 2.008062 5.865972 1.903106 3.276377 4.417578 5.379001 0.962424 0.977124 3.273534 3.299741 3.734363 5.208774 3.761307 4.859414 2.867395 6.340486 2.830856 4.531278 0.000000 4.513668 5.898397 4.276748 4.212928 4.972697 2.906613 7.247332 1.033888 3.015591 3.035812 2.906718 5.818121 2.943725 2.946297 4.423334 4.605392 4.722657 3.912440 1.026755 1.037459 5.047493 5.833695 4.187097 2.534293 2.530211 6.490543 2.556697 3.869943 3.792675 0.000000 3.685923 4.061370 3.466288 2.833294 5.676097 3.439463 3.339974 4.857429 5.533876 3.761754 5.646416 2.972491 4.228009 3.632871 1.629382 3.122698 4.949364 3.810666 4.991942 5.560630 0.969194 0.980669 4.942862 4.090521 5.895211 2.764032 4.389525 2.624820 4.501558 5.426822 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2473,-1.447,-.0303;-2.4789,-1.8942,.4202;-1.4904,-.4934,-1.1015;-.5896,-.6805,1.0159;-.8248,-3.2502,-.7857;.3878,1.9091,-1.4724;-4.3639,.7293,-.0198;1.8183,.5222,-1.815;1.3567,-2.3503,-.5182;-.2596,.5592,-1.8849;2.4236,-1.9442,.521;-3.0511,.5095,-.7867;2.4959,.8165,1.4168;1.9887,2.096,.663;-.3357,2.6607,.5647;.4617,3.9106,.0192;1.9321,-1.1076,3.0294;.923,-.8764,1.8656;2.8554,.7262,-.5922;2.5779,-.7988,-1.1163;-1.2976,1.0356,1.4848;-2.3878,1.8635,.8093;-.3542,-2.486,-.4441;.4771,1.16,-2.0966;2.3093,-2.106,-.4303;-3.5991,1.1955,-.3719;2.7467,1.4816,.7497;.4774,2.9488,.0527;1.8695,-.843,2.1061;2.7197,.1742,-1.4473;-1.5756,1.9544,1.3512; 0.5475121 0.4226076 0.3319501 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= 405 405 405 405 405 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= 1.89D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 4.45212635e-01 -3.12532262e-02 9.64671623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.001589338 -0.002340280 -0.000632306 0.000350988 0.000960291 0.000305636 0.001464819 0.000930219 -0.000075863 0.000419573 0.002082965 -0.000099799 0.000830544 0.000210145 0.000075226 -0.002478299 -0.001442606 0.000855178 -0.000308166 -0.000208176 0.000564754 -0.001163855 -0.000596667 -0.002254378 -0.000491361 0.001203162 -0.000115547 -0.000831074 -0.000701469 0.000418465 0.000163199 0.000337028 -0.000052388 0.000165332 -0.001122151 0.000501046 0.000943748 0.002509828 0.002003192 -0.000334147 -0.000883445 -0.002318329 -0.002587009 0.000817989 -0.003056241 -0.000571257 -0.000230114 -0.000094148 -0.000638657 0.000618791 -0.000063300 0.001066372 -0.000585467 0.001289332 -0.001896374 -0.001298217 0.000396675 0.000597702 0.000984438 0.002067720 -0.000041237 -0.000672939 0.000936134 0.000311445 0.000673023 -0.002745578 -0.000222914 -0.000403276 0.001391783 0.003419458 0.001074226 -0.001542074 -0.000330161 -0.000546217 -0.000462768 -0.000799931 0.000329910 -0.000855966 0.001291645 -0.001018531 0.000051849 0.002527215 0.001050464 0.001943702 0.000472012 -0.000497179 -0.001726911 0.000640619 0.000096551 0.000785474 -0.000380893 -0.001332297 0.002509428 0.003419458 0.001243843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99465233276 -1012.99465307436 -0.000000741606 -1012.99465307293 0.000000001434 -1012.99465308469 -0.000000011759 -1012.99465308491 -0.000000000221 -1012.99465308490 0.000000000006 -1012.99465308 6 1.009879756749e+03 -4.609370031151e+03 1.482652044740e+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) PT31263.500S Wed Mar 13 18:02:54 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.973242 -0.403647 -0.474941 -0.450056 0.300347 0.346215 0.271740 0.462095 0.410913 0.302190 0.292912 0.297038 0.364515 0.371162 0.448307 0.304484 0.311947 0.311523 0.407180 0.487514 0.275173 0.400913 -0.773224 -0.592927 -0.639399 -0.590035 -0.634529 -0.799498 -0.680090 -0.657164 -0.643901 -0.00000 -24.66552 -24.65725 -24.64150 -19.18750 -19.17017 -19.15334 -19.14686 -19.14562 -19.14504 -19.13841 -19.13047 -19.13018 -6.86574 -1.20964 -1.17017 -1.16009 -1.09658 -1.05935 -1.04711 -1.03781 -1.03667 -1.03183 -1.02685 -1.01682 -1.01410 -0.59974 -0.59256 -0.58251 -0.58104 -0.56906 -0.56197 -0.56178 -0.55455 -0.55252 -0.53666 -0.53037 -0.51078 -0.50616 -0.46458 -0.45584 -0.44828 -0.44128 -0.43423 -0.43239 -0.42404 -0.41716 -0.41520 -0.40471 -0.40099 -0.39768 -0.38794 -0.37856 -0.36511 -0.36279 -0.35281 -0.34517 -0.34436 -0.34336 -0.33098 -0.32981 -0.32847 -0.02374 0.00206 0.00405 0.01703 0.03796 0.06063 0.06344 0.06759 0.07502 0.09427 0.09443 0.10401 0.10930 0.11478 0.12286 0.12692 0.12970 0.13855 0.14869 0.15288 0.15651 0.16054 0.16334 0.17283 0.17723 0.18662 0.18978 0.19462 0.19949 0.20511 0.20651 0.20850 0.21331 0.21453 0.22647 0.23021 0.23139 0.23664 0.23826 0.24178 0.24872 0.25421 0.25657 0.25942 0.26646 0.27584 0.27805 0.28323 0.28613 0.29289 0.29776 0.30172 0.30498 0.31500 0.32358 0.32889 0.33363 0.34027 0.36106 0.36402 0.37971 0.39072 0.40971 0.41950 0.42498 0.43873 0.44839 0.45578 0.47933 0.48540 0.49011 0.49157 0.49616 0.49856 0.51107 0.51807 0.53766 0.54198 0.54442 0.55578 0.56436 0.56991 0.57509 0.58131 0.58807 0.59235 0.60398 0.61286 0.62355 0.63241 0.64403 0.65151 0.66080 0.66354 0.69201 0.76210 0.91714 0.93426 0.94326 0.94391 0.95295 0.95548 0.96559 0.97389 0.98557 0.98914 0.99639 1.00049 1.00916 1.01717 1.02415 1.03421 1.03833 1.04112 1.05076 1.06300 1.06834 1.07104 1.08473 1.09271 1.09878 1.11235 1.11983 1.14126 1.17372 1.20805 1.21563 1.23102 1.24880 1.26733 1.27845 1.28816 1.30131 1.30844 1.32051 1.33760 1.34139 1.35170 1.35817 1.37486 1.38165 1.38693 1.38975 1.39655 1.40775 1.41541 1.42487 1.42963 1.44724 1.45479 1.46196 1.47596 1.48878 1.49331 1.50584 1.50876 1.52206 1.53086 1.55165 1.56292 1.56841 1.58218 1.58784 1.61194 1.62188 1.62303 1.64254 1.65588 1.67539 1.68001 1.69791 1.71136 1.72599 1.74023 1.76090 1.76666 1.78019 1.80732 1.82816 1.83150 1.85262 1.94877 1.99315 2.01594 2.02073 2.05341 2.07217 2.08623 2.13184 2.16398 2.17367 2.18507 2.20420 2.21698 2.23535 2.25154 2.27274 2.29954 2.30961 2.33907 2.37994 2.38984 2.40229 2.41741 2.44523 2.44979 2.48876 2.51926 2.53911 2.57943 2.61457 2.62464 2.63572 2.65463 2.67137 2.71202 2.72867 2.74746 2.75324 2.77068 2.81038 2.83114 2.84482 2.92731 3.04610 3.05406 3.06937 3.09146 3.09982 3.11253 3.12114 3.12546 3.13393 3.13807 3.14319 3.14468 3.15362 3.17067 3.17691 3.18319 3.22039 3.27443 3.29220 3.29473 3.30206 3.31301 3.31558 3.32493 3.33570 3.35283 3.49283 3.51808 3.65055 3.65911 3.66995 3.69220 3.70078 3.72058 3.74995 3.77285 3.79703 3.81126 3.82643 3.83882 3.84190 3.85977 3.86498 3.86950 3.87440 3.88380 3.89128 3.90236 3.91762 3.91932 3.92602 3.93559 3.93649 3.96505 4.08692 4.19356 4.22378 4.34987 4.64155 4.66364 4.95074 4.97328 4.98580 4.99224 4.99687 5.00604 5.01735 5.02004 5.22440 5.31838 5.34915 5.35861 5.37136 5.40216 5.40379 5.44483 5.48511 5.57832 5.61569 5.62857 5.63586 5.64802 5.65934 5.66729 5.69033 5.70304 5.73937 6.32974 6.38230 6.40992 6.41722 6.47213 6.55772 6.59260 6.65001 6.67300 14.55165 49.86500 49.87148 49.87646 49.89428 49.91438 49.91937 49.92740 49.94126 49.95338 66.83405 66.83705 66.85792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.994418 -0.389927 -0.462478 -0.473735 0.305576 0.345537 0.268630 0.465756 0.426085 0.305266 0.304472 0.300008 0.346887 0.367671 0.436581 0.308146 0.315392 0.306537 0.409204 0.481732 0.274280 0.385614 -0.796320 -0.599963 -0.650897 -0.595291 -0.624380 -0.793089 -0.675768 -0.647845 -0.638097 -0.00000 2.26053369e-01 1.93678668e-02 8.80036502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5746 0.0492 2.2368 2.3100 -87.8321 -74.4072 -80.1686 1.1537 6.9654 -1.5584 -7.0295 6.3955 0.6340 1.1537 6.9654 -1.5584 -65.9031 29.2499 44.6729 2.7151 -9.5776 16.0989 15.0961 -28.9212 -9.4551 -18.2870 -1924.6754 -1122.5197 -657.7612 -16.2172 -2.0887 95.1950 8.0495 86.6279 -35.6925 -682.4522 -462.0168 -370.3365 -13.6646 32.0419 -8.1895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9946531 5.439E-9 1.262E-5 -6.9644447,2.9818169,3.9826278,4.0358041,-0.2487658,0.9955418 C01 [X(B1F3H18O9)] 0.3702314 0.1565142 -0.8150898 0.000025315 -0.000012579 -0.000004116 -0.000002434 0.000016365 -0.000002275 -0.000013606 0.000017728 -0.000007766 -0.000005014 -0.000011016 -0.000008082 -0.000005297 0.000002890 -0.000008114 -0.000014503 -0.000010552 0.000011488 -0.000001414 -0.000001100 -0.000001046 -0.000018160 -0.000006637 -0.000025788 0.000000292 -0.000008645 -0.000003298 -0.000015802 -0.000003857 0.000004558 -0.000006887 -0.000001004 -0.000001497 0.000008315 -0.000008217 -0.000002290 0.000031733 -0.000004651 0.000019049 0.000018888 -0.000003009 0.000003815 0.000018866 -0.000007399 0.000014749 0.000009187 -0.000004023 0.000003757 -0.000003172 0.000002659 0.000002055 0.000014589 -0.000005653 0.000028384 -0.000002765 -0.000006815 -0.000002353 -0.000005197 0.000018852 0.000020518 0.000007966 -0.000004539 0.000005499 -0.000004556 0.000011294 -0.000010264 -0.000008784 0.000006546 0.000004090 0.000039830 0.000002261 -0.000008551 0.000010847 0.000012331 0.000000356 -0.000011817 -0.000007304 0.000008645 -0.000030011 0.000021686 -0.000006286 -0.000029756 0.000003312 -0.000019372 -0.000009704 0.000001649 -0.000020464 0.000011929 -0.000013653 0.000003742 -0.000008880 0.000003084 0.000000855 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2767,-1.9332,.1809;1.2278,-2.9352,.2863;.1931,-1.2683,1.472;.7406,-.9097,-.7419;-1.1852,-3.2861,-.0016;-.3844,1.7457,1.6109;3.3338,-1.6594,2.4234;-2.1422,1.2777,.7287;-2.1965,-1.3894,-1.0119;-.7132,.2439,1.8301;-2.1669,-.4661,-2.2487;1.8725,-1.1973,2.3176;-.5868,1.966,-2.1168;-.1676,2.7842,-.8452;1.6277,2.0768,.5718;1.2445,3.5431,1.0174;-.0044,.0696,-3.7555;.1059,-.2804,-2.2417;-2.0637,2.0172,-.7063;-2.7875,.5513,-.6375;2.1983,.2144,-.2147;2.8922,.3486,1.1383;-1.0081,-2.3796,-.2646;-1.1151,1.1311,1.8279;-2.7144,-.6897,-1.4778;2.7755,-.8774,2.4769;-.8922,2.6471,-1.4899;.87,2.7262,.6727;-.4015,.2393,-2.8954;-2.6948,1.4503,-.1279;2.6803,.8573,.3272; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF158 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2767,-1.9332,.1809;1.2278,-2.9352,.2863;.1931,-1.2683,1.472;.7406,-.9097,-.7419;-1.1852,-3.2861,-.0016;-.3844,1.7457,1.6109;3.3338,-1.6594,2.4234;-2.1422,1.2777,.7287;-2.1965,-1.3894,-1.0119;-.7132,.2439,1.8301;-2.1669,-.4661,-2.2487;1.8725,-1.1973,2.3176;-.5868,1.966,-2.1168;-.1676,2.7842,-.8452;1.6277,2.0768,.5718;1.2445,3.5431,1.0174;-.0044,.0696,-3.7555;.1059,-.2804,-2.2417;-2.0637,2.0173,-.7063;-2.7875,.5513,-.6375;2.1983,.2144,-.2147;2.8922,.3486,1.1383;-1.0081,-2.3796,-.2646;-1.1151,1.1311,1.8279;-2.7144,-.6897,-1.4778;2.7755,-.8774,2.4769;-.8922,2.6471,-1.4899;.87,2.7262,.6727;-.4015,.2393,-2.8954;-2.6948,1.4503,-.1279;2.6803,.8573,.3272; Optimization 9-agua-BF3/ CONF158 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF158/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 R34 1 1 1 1 3 3 4 5 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 10 12 18 23 24 28 26 24 30 23 25 24 25 26 27 29 27 28 28 31 28 29 29 27 30 25 30 31 26 31 1.3856 1.4546 1.4541 1.4312 1.799 1.8816 1.746 0.9603 0.9791 1.848 0.9624 1.5115 1.0339 1.7179 0.9874 0.974 0.9717 0.9711 0.9748 1.9031 0.9796 1.8395 1.0031 1.6294 0.9625 0.9624 0.9771 1.5438 1.0268 1.5005 1.0375 0.9692 1.819 0.9807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 10 1 24 3 27 27 26 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 6 6 6 14 14 15 13 13 17 8 8 19 15 15 21 1 1 1 1 1 1 3 3 3 4 6 12 13 14 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 10 12 12 18 28 26 29 28 31 5 9 9 8 10 10 11 20 20 12 22 22 14 19 19 14 15 16 15 16 16 17 18 18 19 20 20 21 22 22 107.606 109.7712 114.4793 105.0618 111.5493 107.9618 126.1476 111.3982 109.1729 133.0672 162.1967 156.3593 158.0542 162.9243 160.8206 112.0091 125.2147 122.3815 106.5595 105.3257 111.7395 104.0004 110.3316 106.347 105.2252 118.0029 99.262 106.8166 106.2075 106.5238 93.0254 102.7242 122.1874 111.3142 119.2249 106.9519 124.4552 105.0386 106.8462 103.3235 108.0585 104.8738 105.0185 113.8054 103.0496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 23 3 28 4 27 25 24 23 3 28 4 27 25 8 9 10 15 18 19 20 8 9 10 15 18 19 20 30 25 24 31 29 30 30 30 25 24 31 29 30 30 1 6 11 3 8 1 3 1 6 11 3 8 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.2504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0169 171.6212 172.7261 162.9888 168.0961 177.258 191.3365 170.4545 190.3943 174.397 177.2185 177.5915 171.2518 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 D63 D64 D65 2 2 4 4 23 23 2 3 23 2 2 3 3 4 4 1 1 12 12 1 10 1 1 28 28 24 24 24 1 1 5 5 6 6 10 10 3 3 29 29 27 27 28 28 27 27 27 9 9 11 11 13 13 14 14 6 6 14 14 16 16 31 31 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 6 6 6 6 6 23 23 23 23 24 24 24 24 12 12 13 13 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 28 28 28 28 28 28 22 22 22 22 3 3 3 3 3 3 4 4 4 23 23 23 23 23 23 24 24 24 24 12 12 29 29 24 24 28 28 28 25 25 25 25 30 30 30 30 26 26 27 27 29 29 27 27 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 26 26 31 31 10 12 10 12 10 12 18 18 18 5 9 5 9 5 9 6 8 6 8 26 26 13 17 8 10 14 15 16 11 20 11 20 19 20 19 20 7 22 14 19 17 18 13 19 6 15 16 8 19 8 19 8 20 8 20 21 22 21 22 21 22 7 12 15 21 170.9714 34.6627 54.0408 -82.2678 -62.6788 161.0126 120.0819 -124.477 -5.327 29.8183 -157.2798 -92.6693 80.2327 152.3872 -34.7109 -87.1677 23.8632 46.1425 157.1734 75.8307 -67.9728 112.331 -113.6164 -38.0585 80.7675 28.4503 -84.1989 156.1103 61.5004 -48.6025 -124.7595 125.1376 9.4775 117.8711 -102.886 5.5076 -124.9328 -2.4255 98.9838 -14.4236 168.9837 -67.768 -101.3634 11.8284 -3.4183 101.4965 -133.2703 -0.1836 107.3493 -110.5834 -3.0504 102.9176 -7.6079 -8.5301 -119.0557 63.0897 -47.1397 -33.0329 -143.2622 -166.374 83.3966 101.4179 -11.4176 84.5085 -28.6321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00033 0.00048 0.00055 0.00065 0.00079 0.00087 0.00108 0.00270 0.00366 0.00374 0.00473 0.00497 0.00548 0.00582 0.00668 0.00732 0.00768 0.00834 0.00919 0.00972 0.00999 0.01031 0.01108 0.01118 0.01258 0.01316 0.01438 0.01514 0.01702 0.01749 0.01875 0.01895 0.01977 0.02038 0.02291 0.02378 0.02476 0.02597 0.02700 0.02947 0.02974 0.03092 0.03269 0.03443 0.03487 0.03669 0.03889 0.04318 0.04659 0.05188 0.05843 0.06028 0.06341 0.06463 0.06921 0.06993 0.07235 0.08317 0.08659 0.08991 0.09509 0.11238 0.13157 0.15897 0.21372 0.22389 0.28295 0.30489 0.32380 0.33788 0.38896 0.39528 0.42406 0.43525 0.45620 0.46547 0.47024 0.47919 0.48255 0.49448 0.50265 0.50851 0.53862 0.53952 0.53970 0.54531 Angle between quadratic step and forces= 78.20 degrees. 1 2 3 0.00094531 0.00000142 0.00000000 0.00000159 0.00000051 0.00000051 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 R34 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 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 D63 D64 D65 2.61831 2.74883 2.74794 2.70454 3.39969 3.55575 3.29937 1.81475 1.85028 3.49225 1.81869 2.85640 1.95376 3.24634 1.86588 1.84055 1.83617 1.83512 1.84219 3.59635 1.85112 3.47614 1.89556 3.07908 1.81878 1.81872 1.84650 2.91729 1.94029 2.83561 1.96051 1.83151 3.43733 1.85320 1.87808 1.91587 1.99804 1.83367 1.94690 1.88429 2.20169 1.94426 1.90543 2.32246 2.83087 2.72898 2.75857 2.84357 2.80685 1.95493 2.18541 2.13596 1.85981 1.83828 1.95022 1.81515 1.92565 1.85611 1.83653 2.05954 1.73245 1.86430 1.85367 1.85919 1.62360 1.79288 2.13257 1.94280 2.08087 1.86666 2.17215 1.83327 1.86482 1.80334 1.88598 1.83039 1.83292 1.98628 1.79855 3.09360 3.00226 2.99536 3.01464 2.84469 2.93383 3.09374 3.33945 2.97499 3.32301 3.04380 3.09305 3.09956 2.98891 2.98401 0.60498 0.94319 -1.43584 -1.09395 2.81020 2.09583 -2.17253 -0.09297 0.52043 -2.74505 -1.61738 1.40032 2.65966 -0.60582 -1.52136 0.41649 0.80534 2.74319 1.32350 -1.18635 1.96055 -1.98298 -0.66425 1.40966 0.49655 -1.46955 2.72464 1.07338 -0.84827 -2.17746 2.18406 0.16541 2.05724 -1.79570 0.09613 -2.18049 -0.04233 1.72759 -0.25174 2.94932 -1.18277 -1.76912 0.20644 -0.05966 1.77145 -2.32601 -0.00320 1.87360 -1.93004 -0.05324 1.79625 -0.13278 -0.14888 -2.07791 1.10112 -0.82274 -0.57653 -2.50040 -2.90377 1.45555 1.77008 -0.19927 1.47495 -0.49972 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00002 0.00003 -0.00063 0.00039 -0.00108 -0.00001 -0.00008 0.00050 -0.00000 0.00040 -0.00016 0.00011 -0.00000 -0.00002 -0.00000 -0.00003 0.00003 0.00002 0.00007 -0.00101 0.00007 -0.00040 0.00001 -0.00001 0.00009 -0.00020 0.00008 0.00020 -0.00013 0.00000 0.00060 -0.00005 0.00005 -0.00008 0.00005 -0.00004 -0.00011 0.00012 0.00213 -0.00060 0.00024 -0.00093 -0.00050 -0.00091 0.00004 0.00008 -0.00008 0.00004 0.00021 -0.00031 0.00014 0.00008 -0.00031 -0.00012 0.00063 -0.00005 0.00004 0.00006 -0.00017 -0.00025 -0.00005 0.00004 0.00019 -0.00045 0.00005 0.00017 0.00015 -0.00014 -0.00019 -0.00003 -0.00001 -0.00001 -0.00018 0.00006 0.00082 -0.00018 0.00002 -0.00029 0.00024 -0.00020 0.00027 0.00125 0.00026 -0.00014 0.00000 -0.00061 0.00059 0.00017 -0.00009 -0.00032 -0.00035 0.00141 -0.00098 0.00150 -0.00089 0.00143 -0.00096 0.00416 0.00416 0.00407 -0.00247 -0.00307 -0.00248 -0.00309 -0.00244 -0.00305 -0.00040 -0.00046 0.00122 0.00116 0.00477 0.00187 -0.00219 -0.00250 0.00012 -0.00014 -0.00021 -0.00037 0.00017 0.00119 0.00119 0.00094 0.00094 0.00059 0.00056 0.00058 0.00056 -0.00303 -0.00302 0.00334 0.00342 -0.00371 -0.00390 0.00260 0.00245 -0.00232 -0.00270 -0.00261 -0.00053 -0.00065 -0.00055 -0.00066 -0.00082 -0.00068 -0.00057 -0.00043 0.00079 0.00031 0.00061 0.00014 0.00048 0.00001 -0.00023 -0.00019 0.00127 0.00038 -0.00006 -0.00003 0.00002 0.00003 -0.00063 0.00039 -0.00108 -0.00001 -0.00008 0.00050 -0.00000 0.00040 -0.00016 0.00011 -0.00000 -0.00002 -0.00000 -0.00003 0.00002 0.00002 0.00007 -0.00101 0.00007 -0.00040 0.00001 -0.00001 0.00009 -0.00020 0.00008 0.00020 -0.00013 0.00000 0.00060 -0.00005 0.00005 -0.00008 0.00005 -0.00004 -0.00011 0.00012 0.00213 -0.00060 0.00023 -0.00093 -0.00050 -0.00091 0.00004 0.00007 -0.00008 0.00004 0.00021 -0.00031 0.00014 0.00008 -0.00031 -0.00012 0.00063 -0.00005 0.00004 0.00006 -0.00017 -0.00025 -0.00006 0.00004 0.00019 -0.00045 0.00005 0.00017 0.00015 -0.00014 -0.00019 -0.00003 -0.00001 -0.00001 -0.00018 0.00006 0.00082 -0.00018 0.00002 -0.00029 0.00024 -0.00020 0.00027 0.00125 0.00026 -0.00014 0.00000 -0.00061 0.00059 0.00017 -0.00009 -0.00033 -0.00035 0.00141 -0.00098 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6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1103.8777644760 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) -0.0341878982 0.000000 1.385551 0.000000 1.454616 2.292352 0.000000 1.454148 2.323223 2.308632 0.000000 2.000157 2.455361 2.853526 3.147084 0.000000 4.002047 5.124916 3.072006 3.721914 5.344159 0.000000 3.801289 3.260353 3.304875 4.160039 5.380378 5.106925 0.000000 4.057197 5.413043 3.533875 3.906159 4.719817 2.021651 6.440927 0.000000 2.799090 3.974979 3.448823 2.988244 2.374954 4.471177 6.515990 3.185272 0.000000 2.905115 4.032079 1.799036 3.171730 4.004879 1.552874 4.511410 2.079416 3.597947 0.000000 3.745250 4.903811 4.478515 3.304714 3.737049 4.792264 7.315119 3.450552 1.543782 4.388022 0.000000 2.766514 2.749897 1.881620 3.274805 4.369383 3.775520 1.536279 4.976754 5.261075 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4.030359 4.163110 3.513389 0.000000 4.028871 5.397401 4.079805 3.820092 4.206792 3.500860 7.192118 1.676378 2.063036 3.238253 2.004113 5.788391 3.005465 3.448584 4.825218 5.286382 4.207054 3.411285 1.636280 0.000000 2.908819 3.333562 3.010630 1.914725 4.873034 3.513996 3.429296 4.567321 4.745671 3.557894 4.863657 2.917392 3.800382 3.549509 2.100632 3.675329 4.172540 2.954960 4.653701 5.014969 0.000000 3.600647 3.778857 3.164034 3.122189 5.579977 3.593301 2.424600 5.135819 5.791299 3.672659 6.142548 2.195505 5.031459 4.385083 2.215064 3.596429 5.693675 4.425406 5.545162 5.954289 1.526521 0.000000 1.431182 2.368835 2.386107 2.333754 0.960324 4.574325 5.157126 3.955813 1.717890 3.370140 2.990197 4.045156 4.742609 5.263896 5.244599 6.464968 4.380848 3.091353 4.543334 3.449017 4.124526 4.962232 0.000000 3.746967 4.939702 2.755970 3.769979 4.781578 0.979123 5.285319 1.511544 3.948042 0.973976 4.502941 3.819305 4.066614 3.282685 3.161478 3.470230 5.790914 4.477176 2.847382 3.034972 3.998889 4.140840 4.088420 0.000000 3.639234 4.867781 4.182028 3.539352 3.355359 4.571589 7.262243 3.011023 0.987383 3.977279 0.971661 5.975108 3.462320 4.353670 5.541424 6.309900 3.620513 2.950413 2.888941 1.500539 5.152358 6.273447 2.690551 4.098849 0.000000 3.553940 3.380630 2.798453 3.808233 5.256631 4.197107 0.962410 5.646610 6.095429 3.721052 6.850425 0.971103 6.363357 5.753726 3.697825 4.900496 6.889676 5.454254 6.475343 6.533530 2.961406 1.818955 4.907938 4.426258 6.768556 0.000000 5.013745 6.229932 5.028065 3.984557 6.124013 3.268822 7.191643 2.891378 4.268888 4.102436 3.448584 6.076193 0.974847 0.979572 3.305417 3.413885 3.544682 3.183057 1.543765 2.951431 4.134687 5.149056 5.175204 3.654573 3.801941 6.450571 0.000000 4.722771 5.685903 4.129599 3.903583 6.389548 1.848020 5.326337 3.342856 5.401811 3.163505 5.286606 4.370919 3.237530 1.839493 1.003087 0.962456 5.237475 4.256472 3.318269 4.452348 2.976825 3.155882 5.520429 2.796326 5.398191 4.457855 2.790745 0.000000 3.826667 4.780735 4.658349 2.694810 4.627758 4.751391 6.771044 4.152345 3.069545 4.735761 2.008062 5.865972 1.903106 3.276377 4.417578 5.379001 0.962424 0.977124 3.273534 3.299741 3.734363 5.208774 3.761307 4.859414 2.867395 6.340486 2.830856 4.531278 0.000000 4.513668 5.898397 4.276748 4.212928 4.972697 2.906613 7.247332 1.033888 3.015591 3.035812 2.906718 5.818121 2.943725 2.946297 4.423334 4.605392 4.722657 3.912440 1.026755 1.037459 5.047493 5.833695 4.187097 2.534293 2.530211 6.490543 2.556697 3.869943 3.792675 0.000000 3.685923 4.061370 3.466288 2.833294 5.676097 3.439463 3.339974 4.857429 5.533876 3.761754 5.646416 2.972491 4.228009 3.632871 1.629382 3.122698 4.949364 3.810666 4.991942 5.560630 0.969194 0.980669 4.942862 4.090521 5.895211 2.764032 4.389525 2.624820 4.501558 5.426822 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2473,-1.447,-.0303;-2.4789,-1.8942,.4202;-1.4904,-.4934,-1.1015;-.5896,-.6805,1.0159;-.8248,-3.2502,-.7857;.3878,1.9091,-1.4724;-4.3639,.7293,-.0198;1.8183,.5222,-1.815;1.3567,-2.3503,-.5182;-.2596,.5592,-1.8849;2.4236,-1.9442,.521;-3.0511,.5095,-.7867;2.4959,.8165,1.4168;1.9887,2.096,.663;-.3357,2.6607,.5647;.4617,3.9106,.0192;1.9321,-1.1076,3.0294;.923,-.8764,1.8656;2.8554,.7262,-.5922;2.5779,-.7988,-1.1163;-1.2976,1.0356,1.4848;-2.3878,1.8635,.8093;-.3542,-2.486,-.4441;.4771,1.16,-2.0966;2.3093,-2.106,-.4303;-3.5991,1.1955,-.3719;2.7467,1.4816,.7497;.4774,2.9488,.0527;1.8695,-.843,2.1061;2.7197,.1742,-1.4473;-1.5756,1.9544,1.3512; 0.5475121 0.4226076 0.3319501 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= 1.89D-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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465308487 -1012.99465308 1 1.009879753069e+03 -4.609370010342e+03 1.482652027610e+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= 860000000 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 82.30% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.39D+01 1.10D+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= 2.68D+00 1.83D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.56D-02 2.00D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.62D-04 1.03D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-07 4.40D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.73D-10 1.35D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.45D-13 3.52D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.35D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.471 0.104 95.052 1.368 0.430 86.149 112.279 1.263 111.719 1.098 0.034 106.280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10501.100S Wed Mar 13 18:25:22 2024 -24.66552 -24.65725 -24.64150 -19.18750 -19.17017 -19.15334 -19.14686 -19.14562 -19.14504 -19.13841 -19.13047 -19.13018 -6.86574 -1.20964 -1.17017 -1.16009 -1.09658 -1.05935 -1.04711 -1.03781 -1.03667 -1.03183 -1.02685 -1.01682 -1.01410 -0.59974 -0.59256 -0.58251 -0.58104 -0.56906 -0.56197 -0.56178 -0.55455 -0.55252 -0.53666 -0.53037 -0.51078 -0.50616 -0.46458 -0.45584 -0.44828 -0.44128 -0.43423 -0.43239 -0.42404 -0.41716 -0.41520 -0.40471 -0.40099 -0.39768 -0.38794 -0.37856 -0.36511 -0.36279 -0.35281 -0.34517 -0.34436 -0.34336 -0.33098 -0.32981 -0.32847 -0.02374 0.00206 0.00405 0.01703 0.03796 0.06063 0.06344 0.06759 0.07502 0.09427 0.09443 0.10401 0.10930 0.11478 0.12286 0.12692 0.12970 0.13855 0.14869 0.15288 0.15651 0.16054 0.16334 0.17283 0.17723 0.18662 0.18978 0.19462 0.19949 0.20511 0.20651 0.20850 0.21331 0.21453 0.22647 0.23021 0.23139 0.23664 0.23826 0.24178 0.24872 0.25421 0.25657 0.25942 0.26646 0.27584 0.27805 0.28323 0.28613 0.29289 0.29776 0.30172 0.30498 0.31500 0.32358 0.32889 0.33363 0.34027 0.36106 0.36402 0.37971 0.39072 0.40971 0.41950 0.42498 0.43873 0.44839 0.45578 0.47933 0.48540 0.49011 0.49157 0.49616 0.49856 0.51107 0.51807 0.53766 0.54198 0.54442 0.55578 0.56436 0.56991 0.57509 0.58131 0.58807 0.59235 0.60398 0.61286 0.62355 0.63241 0.64403 0.65151 0.66080 0.66354 0.69201 0.76210 0.91714 0.93426 0.94326 0.94391 0.95295 0.95548 0.96559 0.97389 0.98557 0.98914 0.99639 1.00049 1.00916 1.01717 1.02415 1.03421 1.03833 1.04112 1.05076 1.06300 1.06834 1.07104 1.08473 1.09271 1.09878 1.11235 1.11983 1.14126 1.17372 1.20805 1.21563 1.23102 1.24880 1.26733 1.27845 1.28816 1.30131 1.30844 1.32051 1.33760 1.34139 1.35170 1.35817 1.37486 1.38165 1.38693 1.38975 1.39655 1.40775 1.41541 1.42487 1.42963 1.44724 1.45479 1.46196 1.47596 1.48878 1.49331 1.50584 1.50876 1.52206 1.53086 1.55165 1.56292 1.56841 1.58218 1.58784 1.61194 1.62188 1.62303 1.64254 1.65588 1.67539 1.68001 1.69791 1.71136 1.72599 1.74023 1.76090 1.76666 1.78019 1.80732 1.82816 1.83150 1.85262 1.94877 1.99315 2.01594 2.02073 2.05341 2.07217 2.08623 2.13184 2.16398 2.17367 2.18507 2.20420 2.21698 2.23535 2.25154 2.27274 2.29954 2.30961 2.33907 2.37994 2.38984 2.40229 2.41741 2.44523 2.44979 2.48876 2.51926 2.53911 2.57943 2.61457 2.62464 2.63572 2.65463 2.67137 2.71202 2.72867 2.74746 2.75324 2.77068 2.81038 2.83114 2.84482 2.92731 3.04610 3.05406 3.06937 3.09146 3.09982 3.11253 3.12114 3.12546 3.13393 3.13807 3.14319 3.14468 3.15362 3.17067 3.17691 3.18319 3.22039 3.27443 3.29220 3.29473 3.30206 3.31301 3.31558 3.32493 3.33570 3.35283 3.49283 3.51808 3.65055 3.65911 3.66995 3.69220 3.70078 3.72058 3.74995 3.77285 3.79703 3.81126 3.82643 3.83882 3.84190 3.85977 3.86498 3.86950 3.87440 3.88380 3.89128 3.90236 3.91762 3.91932 3.92602 3.93559 3.93649 3.96505 4.08692 4.19356 4.22378 4.34987 4.64155 4.66364 4.95074 4.97328 4.98580 4.99224 4.99687 5.00604 5.01735 5.02004 5.22440 5.31838 5.34915 5.35861 5.37136 5.40216 5.40379 5.44483 5.48511 5.57832 5.61569 5.62857 5.63586 5.64802 5.65934 5.66729 5.69033 5.70304 5.73937 6.32974 6.38230 6.40992 6.41722 6.47213 6.55772 6.59260 6.65001 6.67300 14.55165 49.86500 49.87148 49.87646 49.89428 49.91438 49.91937 49.92740 49.94126 49.95338 66.83405 66.83705 66.85792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.994418 -0.389927 -0.462479 -0.473735 0.305576 0.345537 0.268630 0.465756 0.426085 0.305266 0.304472 0.300008 0.346886 0.367671 0.436581 0.308146 0.315392 0.306537 0.409204 0.481732 0.274280 0.385614 -0.796320 -0.599963 -0.650897 -0.595291 -0.624379 -0.793089 -0.675768 -0.647845 -0.638097 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.994418 -0.389927 -0.462479 -0.473735 -0.490745 0.050840 0.079660 -0.026652 0.090178 -0.048362 -0.053839 0.708846 0.021797 -0.00000 2.26053597e-01 1.93680399e-02 8.80037120e-01 9.74714662e+01 1.03605194e-01 9.50519842e+01 1.36752609e+00 4.29661985e-01 8.61486068e+01 -2.4517 0.0003 0.0007 0.0009 4.2139 5.1736 33.8463 38.4187 42.3961 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 33.8445 38.4181 42.3919 55.6829 65.4343 69.5577 77.0973 92.1592 99.5508 120.2289 146.9754 151.1297 161.0194 167.6306 176.2569 190.7046 199.4968 206.1224 218.6589 224.5263 243.7582 246.2614 315.8078 333.2111 335.4820 337.1729 343.4473 353.4746 358.0045 382.6585 387.8631 398.5949 452.4264 477.8928 485.9256 494.2553 525.5747 550.6712 568.7200 615.0652 636.1812 650.6938 685.5665 718.2937 725.7430 740.0341 753.1680 782.3919 832.3639 837.7808 856.7845 889.3857 913.3648 975.8809 1001.0231 1049.2683 1067.2085 1118.9035 1197.9507 1420.4526 1625.4730 1640.3646 1668.4366 1688.9556 1709.1414 1719.5598 1728.4668 1821.2825 1855.3757 2459.6437 2552.8344 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF158 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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7.009177 3.315155 3.882117 4.308141 2.903291 5.976496 0.000000 4.848163 5.994954 4.682148 3.805343 6.212537 2.675398 6.533721 2.940404 4.643668 3.729342 4.065933 5.478818 1.569213 0.000000 4.249471 5.035992 3.749384 3.381065 6.082851 2.288659 4.505381 3.856852 5.398762 3.228337 5.368457 3.718471 3.484957 2.394011 0.000000 5.623741 6.519443 4.945898 4.814173 7.319789 2.497285 5.780011 4.084786 6.347282 3.921422 6.195043 4.955424 3.957788 2.457406 1.579710 0.000000 4.425551 5.184923 5.399566 3.255091 5.171646 5.634851 7.232698 5.112457 3.802743 5.633087 2.689494 6.481495 2.573045 3.983196 5.041616 6.033659 0.000000 2.937729 3.833777 3.843854 1.745950 3.964718 4.380415 5.838210 4.037917 2.836049 4.186375 2.280361 4.974822 2.354058 3.378920 3.973408 5.151420 1.557593 0.000000 4.676653 6.028817 4.542406 4.053750 5.421578 2.874578 7.242023 1.616297 3.422942 3.376736 2.925172 5.913666 2.042949 2.050113 3.906886 4.030359 4.163110 3.513389 0.000000 4.028871 5.397401 4.079805 3.820092 4.206792 3.500860 7.192118 1.676378 2.063036 3.238253 2.004113 5.788391 3.005465 3.448584 4.825218 5.286382 4.207054 3.411285 1.636280 0.000000 2.908819 3.333562 3.010630 1.914725 4.873034 3.513996 3.429296 4.567321 4.745671 3.557894 4.863657 2.917392 3.800382 3.549509 2.100632 3.675329 4.172540 2.954960 4.653701 5.014969 0.000000 3.600647 3.778857 3.164034 3.122189 5.579977 3.593301 2.424600 5.135819 5.791299 3.672659 6.142548 2.195505 5.031459 4.385083 2.215064 3.596429 5.693675 4.425406 5.545162 5.954289 1.526521 0.000000 1.431182 2.368835 2.386107 2.333754 0.960324 4.574325 5.157126 3.955813 1.717890 3.370140 2.990197 4.045156 4.742609 5.263896 5.244599 6.464968 4.380848 3.091353 4.543334 3.449017 4.124526 4.962232 0.000000 3.746967 4.939702 2.755970 3.769979 4.781578 0.979123 5.285319 1.511544 3.948042 0.973976 4.502941 3.819305 4.066614 3.282685 3.161478 3.470230 5.790914 4.477176 2.847382 3.034972 3.998889 4.140840 4.088420 0.000000 3.639234 4.867781 4.182028 3.539352 3.355359 4.571589 7.262243 3.011023 0.987383 3.977279 0.971661 5.975108 3.462320 4.353670 5.541424 6.309900 3.620513 2.950413 2.888941 1.500539 5.152358 6.273447 2.690551 4.098849 0.000000 3.553940 3.380630 2.798453 3.808233 5.256631 4.197107 0.962410 5.646610 6.095429 3.721052 6.850425 0.971103 6.363357 5.753726 3.697825 4.900496 6.889676 5.454254 6.475343 6.533530 2.961406 1.818955 4.907938 4.426258 6.768556 0.000000 5.013745 6.229932 5.028065 3.984557 6.124013 3.268822 7.191643 2.891378 4.268888 4.102436 3.448584 6.076193 0.974847 0.979572 3.305417 3.413885 3.544682 3.183057 1.543765 2.951431 4.134687 5.149056 5.175204 3.654573 3.801941 6.450571 0.000000 4.722771 5.685903 4.129599 3.903583 6.389548 1.848020 5.326337 3.342856 5.401811 3.163505 5.286606 4.370919 3.237530 1.839493 1.003087 0.962456 5.237475 4.256472 3.318269 4.452348 2.976825 3.155882 5.520429 2.796326 5.398191 4.457855 2.790745 0.000000 3.826667 4.780735 4.658349 2.694810 4.627758 4.751391 6.771044 4.152345 3.069545 4.735761 2.008062 5.865972 1.903106 3.276377 4.417578 5.379001 0.962424 0.977124 3.273534 3.299741 3.734363 5.208774 3.761307 4.859414 2.867395 6.340486 2.830856 4.531278 0.000000 4.513668 5.898397 4.276748 4.212928 4.972697 2.906613 7.247332 1.033888 3.015591 3.035812 2.906718 5.818121 2.943725 2.946297 4.423334 4.605392 4.722657 3.912440 1.026755 1.037459 5.047493 5.833695 4.187097 2.534293 2.530211 6.490543 2.556697 3.869943 3.792675 0.000000 3.685923 4.061370 3.466288 2.833294 5.676097 3.439463 3.339974 4.857429 5.533876 3.761754 5.646416 2.972491 4.228009 3.632871 1.629382 3.122698 4.949364 3.810666 4.991942 5.560630 0.969194 0.980669 4.942862 4.090521 5.895211 2.764032 4.389525 2.624820 4.501558 5.426822 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2473,-1.447,-.0303;-2.4789,-1.8942,.4202;-1.4904,-.4934,-1.1015;-.5896,-.6805,1.0159;-.8248,-3.2502,-.7857;.3878,1.9091,-1.4724;-4.3639,.7293,-.0198;1.8183,.5222,-1.815;1.3567,-2.3503,-.5182;-.2596,.5592,-1.8849;2.4236,-1.9442,.521;-3.0511,.5095,-.7867;2.4959,.8165,1.4168;1.9887,2.096,.663;-.3357,2.6607,.5647;.4617,3.9106,.0192;1.9321,-1.1076,3.0294;.923,-.8764,1.8656;2.8554,.7262,-.5922;2.5779,-.7988,-1.1163;-1.2976,1.0356,1.4848;-2.3878,1.8635,.8093;-.3542,-2.486,-.4441;.4771,1.16,-2.0966;2.3093,-2.106,-.4303;-3.5991,1.1955,-.3719;2.7467,1.4816,.7497;.4774,2.9488,.0527;1.8695,-.843,2.1061;2.7197,.1742,-1.4473;-1.5756,1.9544,1.3512; 0.5475121 0.4226076 0.3319501 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= 1.89D-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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465308485 -1012.99465308 1 1.009879757873e+03 -4.609370009945e+03 1.482652022409e+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. PT92.700S Wed Mar 13 18:25:34 2024 -24.66552 -24.65725 -24.64150 -19.18750 -19.17017 -19.15334 -19.14686 -19.14562 -19.14504 -19.13841 -19.13047 -19.13018 -6.86574 -1.20964 -1.17017 -1.16009 -1.09658 -1.05935 -1.04711 -1.03781 -1.03667 -1.03183 -1.02685 -1.01682 -1.01410 -0.59974 -0.59256 -0.58251 -0.58104 -0.56906 -0.56197 -0.56178 -0.55455 -0.55252 -0.53666 -0.53037 -0.51078 -0.50616 -0.46458 -0.45584 -0.44828 -0.44128 -0.43423 -0.43239 -0.42404 -0.41716 -0.41520 -0.40471 -0.40099 -0.39768 -0.38794 -0.37856 -0.36511 -0.36279 -0.35281 -0.34517 -0.34436 -0.34336 -0.33098 -0.32981 -0.32847 -0.02374 0.00206 0.00405 0.01703 0.03796 0.06063 0.06344 0.06759 0.07502 0.09427 0.09443 0.10401 0.10930 0.11478 0.12286 0.12692 0.12970 0.13855 0.14869 0.15288 0.15651 0.16054 0.16334 0.17283 0.17723 0.18662 0.18978 0.19462 0.19949 0.20511 0.20651 0.20850 0.21331 0.21453 0.22647 0.23021 0.23139 0.23664 0.23826 0.24178 0.24872 0.25421 0.25657 0.25942 0.26646 0.27584 0.27805 0.28323 0.28613 0.29289 0.29776 0.30172 0.30498 0.31500 0.32358 0.32889 0.33363 0.34027 0.36106 0.36402 0.37971 0.39072 0.40971 0.41950 0.42498 0.43873 0.44839 0.45578 0.47933 0.48540 0.49011 0.49157 0.49616 0.49856 0.51107 0.51807 0.53766 0.54198 0.54442 0.55578 0.56436 0.56991 0.57509 0.58131 0.58807 0.59235 0.60398 0.61286 0.62355 0.63241 0.64403 0.65151 0.66080 0.66354 0.69201 0.76210 0.91714 0.93426 0.94326 0.94391 0.95295 0.95548 0.96559 0.97389 0.98557 0.98914 0.99639 1.00049 1.00916 1.01717 1.02415 1.03421 1.03833 1.04112 1.05076 1.06300 1.06834 1.07104 1.08473 1.09271 1.09878 1.11235 1.11983 1.14126 1.17372 1.20805 1.21563 1.23102 1.24880 1.26733 1.27845 1.28816 1.30131 1.30844 1.32051 1.33760 1.34139 1.35170 1.35817 1.37486 1.38165 1.38693 1.38975 1.39655 1.40775 1.41541 1.42487 1.42963 1.44724 1.45479 1.46196 1.47596 1.48878 1.49331 1.50584 1.50876 1.52206 1.53086 1.55165 1.56292 1.56841 1.58218 1.58784 1.61194 1.62188 1.62303 1.64254 1.65588 1.67539 1.68001 1.69791 1.71136 1.72599 1.74023 1.76090 1.76666 1.78019 1.80732 1.82816 1.83150 1.85262 1.94877 1.99315 2.01594 2.02073 2.05341 2.07217 2.08623 2.13184 2.16398 2.17367 2.18507 2.20420 2.21698 2.23535 2.25154 2.27274 2.29954 2.30961 2.33907 2.37994 2.38984 2.40229 2.41741 2.44523 2.44979 2.48876 2.51926 2.53911 2.57943 2.61457 2.62464 2.63572 2.65463 2.67137 2.71202 2.72867 2.74746 2.75324 2.77068 2.81038 2.83114 2.84482 2.92731 3.04610 3.05406 3.06937 3.09146 3.09982 3.11253 3.12114 3.12546 3.13393 3.13807 3.14319 3.14468 3.15362 3.17067 3.17691 3.18319 3.22039 3.27443 3.29220 3.29473 3.30206 3.31301 3.31558 3.32493 3.33570 3.35283 3.49283 3.51808 3.65055 3.65911 3.66995 3.69220 3.70078 3.72058 3.74995 3.77285 3.79703 3.81126 3.82643 3.83882 3.84190 3.85977 3.86498 3.86950 3.87440 3.88380 3.89128 3.90236 3.91762 3.91932 3.92602 3.93559 3.93649 3.96505 4.08692 4.19356 4.22378 4.34987 4.64155 4.66364 4.95074 4.97328 4.98580 4.99224 4.99687 5.00604 5.01735 5.02004 5.22440 5.31838 5.34915 5.35861 5.37136 5.40216 5.40379 5.44483 5.48511 5.57832 5.61569 5.62857 5.63586 5.64802 5.65934 5.66729 5.69033 5.70304 5.73937 6.32974 6.38230 6.40992 6.41722 6.47213 6.55772 6.59260 6.65001 6.67300 14.55165 49.86500 49.87148 49.87646 49.89428 49.91438 49.91937 49.92740 49.94126 49.95338 66.83405 66.83705 66.85792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.994418 -0.389927 -0.462478 -0.473735 0.305576 0.345537 0.268630 0.465756 0.426085 0.305266 0.304472 0.300008 0.346887 0.367671 0.436581 0.308146 0.315392 0.306537 0.409204 0.481732 0.274280 0.385614 -0.796320 -0.599963 -0.650897 -0.595291 -0.624380 -0.793089 -0.675768 -0.647845 -0.638097 0.00000 0.5746 0.0492 2.2368 2.3100 -87.8321 -74.4072 -80.1686 1.1537 6.9654 -1.5584 -7.0295 6.3955 0.6340 1.1537 6.9654 -1.5584 -65.9031 29.2499 44.6729 2.7151 -9.5776 16.0989 15.0961 -28.9212 -9.4551 -18.2870 -1924.6754 -1122.5197 -657.7612 -16.2172 -2.0887 95.1950 8.0495 86.6279 -35.6924 -682.4522 -462.0168 -370.3364 -13.6646 32.0419 -8.1895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF158 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946531 RMSD=1.876e-09 Dipole=0.3702316,0.1565142,-0.8150899 Quadrupole=-6.9644447,2.9818172,3.9826274,4.0358033,-0.2487675,0.9955409 PG=C01 [X(B1F3H18O9)] 0 0.2766749732 -1.9332342436 0.1809373801 0 1.2278176889 -2.935215996 0.2863455939 0 0.1931187803 -1.2683275018 1.4719932494 0 0.740647391 -0.9097004342 -0.7419131495 0 -1.1852270952 -3.2860628245 -0.0016127532 0 -0.3844441395 1.7456983538 1.6108878431 0 3.3338270285 -1.659438421 2.423404093 0 -2.1422111968 1.2776528365 0.7286958589 0 -2.1964541242 -1.3894413098 -1.0118859266 0 -0.7131519307 0.2439334832 1.8301418478 0 -2.1668990024 -0.4660804348 -2.2487346503 0 1.8725355121 -1.1972915043 2.3175745837 0 -0.586773396 1.9659769 -2.1168408332 0 -0.1675768534 2.7842274657 -0.845161379 0 1.627686717 2.0767525627 0.5718055872 0 1.2445181617 3.5430927886 1.0173515936 0 -0.0044414123 0.0695687028 -3.7554643912 0 0.1058792048 -0.2804041596 -2.2417123072 0 -2.0637393143 2.0172497859 -0.7063146661 0 -2.7874617762 0.5513388535 -0.6374526142 0 2.1982798085 0.2143572392 -0.2146806511 0 2.8922424631 0.3486179437 1.138336521 0 -1.0080569401 -2.3796022909 -0.2645985221 0 -1.1150926679 1.1311022547 1.8279295038 0 -2.7143687273 -0.6896911523 -1.4777610755 0 2.7754750278 -0.877383615 2.4769489907 0 -0.8922100162 2.6471252281 -1.4898865299 0 0.869952459 2.7262459556 0.6727007187 0 -0.4014995554 0.2393014053 -2.8953510749 0 -2.6947912986 1.4502840224 -0.1279123 0 2.6803092306 0.857320106 0.3271534593 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2767,-1.9332,.1809;1.2278,-2.9352,.2863;.1931,-1.2683,1.472;.7406,-.9097,-.7419;-1.1852,-3.2861,-.0016;-.3844,1.7457,1.6109;3.3338,-1.6594,2.4234;-2.1422,1.2777,.7287;-2.1965,-1.3894,-1.0119;-.7132,.2439,1.8301;-2.1669,-.4661,-2.2487;1.8725,-1.1973,2.3176;-.5868,1.966,-2.1168;-.1676,2.7842,-.8452;1.6277,2.0768,.5718;1.2445,3.5431,1.0174;-.0044,.0696,-3.7555;.1059,-.2804,-2.2417;-2.0637,2.0173,-.7063;-2.7875,.5513,-.6375;2.1983,.2144,-.2147;2.8922,.3486,1.1383;-1.0081,-2.3796,-.2646;-1.1151,1.1311,1.8279;-2.7144,-.6897,-1.4778;2.7755,-.8774,2.4769;-.8922,2.6471,-1.4899;.87,2.7262,.6727;-.4015,.2393,-2.8954;-2.6948,1.4503,-.1279;2.6803,.8573,.3272; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF158 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1103.8777644760 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) -0.0341878982 0.000000 1.385551 0.000000 1.454616 2.292352 0.000000 1.454148 2.323223 2.308632 0.000000 2.000157 2.455361 2.853526 3.147084 0.000000 4.002047 5.124916 3.072006 3.721914 5.344159 0.000000 3.801289 3.260353 3.304875 4.160039 5.380378 5.106925 0.000000 4.057197 5.413043 3.533875 3.906159 4.719817 2.021651 6.440927 0.000000 2.799090 3.974979 3.448823 2.988244 2.374954 4.471177 6.515990 3.185272 0.000000 2.905115 4.032079 1.799036 3.171730 4.004879 1.552874 4.511410 2.079416 3.597947 0.000000 3.745250 4.903811 4.478515 3.304714 3.737049 4.792264 7.315119 3.450552 1.543782 4.388022 0.000000 2.766514 2.749897 1.881620 3.274805 4.369383 3.775520 1.536279 4.976754 5.261075 3.000083 6.140267 0.000000 4.607513 5.752368 4.893740 3.452824 5.693528 3.739709 7.009177 3.315155 3.882117 4.308141 2.903291 5.976496 0.000000 4.848163 5.994954 4.682148 3.805343 6.212537 2.675398 6.533721 2.940404 4.643668 3.729342 4.065933 5.478818 1.569213 0.000000 4.249471 5.035992 3.749384 3.381065 6.082851 2.288659 4.505381 3.856852 5.398762 3.228337 5.368457 3.718471 3.484957 2.394011 0.000000 5.623741 6.519443 4.945898 4.814173 7.319789 2.497285 5.780011 4.084786 6.347282 3.921422 6.195043 4.955424 3.957788 2.457406 1.579710 0.000000 4.425551 5.184923 5.399566 3.255091 5.171646 5.634851 7.232698 5.112457 3.802743 5.633087 2.689494 6.481495 2.573045 3.983196 5.041616 6.033659 0.000000 2.937729 3.833777 3.843854 1.745950 3.964718 4.380415 5.838210 4.037917 2.836049 4.186375 2.280361 4.974822 2.354058 3.378920 3.973408 5.151420 1.557593 0.000000 4.676653 6.028817 4.542406 4.053750 5.421578 2.874578 7.242023 1.616297 3.422942 3.376736 2.925172 5.913666 2.042949 2.050113 3.906886 4.030359 4.163110 3.513389 0.000000 4.028871 5.397401 4.079805 3.820092 4.206792 3.500860 7.192118 1.676378 2.063036 3.238253 2.004113 5.788391 3.005465 3.448584 4.825218 5.286382 4.207054 3.411285 1.636280 0.000000 2.908819 3.333562 3.010630 1.914725 4.873034 3.513996 3.429296 4.567321 4.745671 3.557894 4.863657 2.917392 3.800382 3.549509 2.100632 3.675329 4.172540 2.954960 4.653701 5.014969 0.000000 3.600647 3.778857 3.164034 3.122189 5.579977 3.593301 2.424600 5.135819 5.791299 3.672659 6.142548 2.195505 5.031459 4.385083 2.215064 3.596429 5.693675 4.425406 5.545162 5.954289 1.526521 0.000000 1.431182 2.368835 2.386107 2.333754 0.960324 4.574325 5.157126 3.955813 1.717890 3.370140 2.990197 4.045156 4.742609 5.263896 5.244599 6.464968 4.380848 3.091353 4.543334 3.449017 4.124526 4.962232 0.000000 3.746967 4.939702 2.755970 3.769979 4.781578 0.979123 5.285319 1.511544 3.948042 0.973976 4.502941 3.819305 4.066614 3.282685 3.161478 3.470230 5.790914 4.477176 2.847382 3.034972 3.998889 4.140840 4.088420 0.000000 3.639234 4.867781 4.182028 3.539352 3.355359 4.571589 7.262243 3.011023 0.987383 3.977279 0.971661 5.975108 3.462320 4.353670 5.541424 6.309900 3.620513 2.950413 2.888941 1.500539 5.152358 6.273447 2.690551 4.098849 0.000000 3.553940 3.380630 2.798453 3.808233 5.256631 4.197107 0.962410 5.646610 6.095429 3.721052 6.850425 0.971103 6.363357 5.753726 3.697825 4.900496 6.889676 5.454254 6.475343 6.533530 2.961406 1.818955 4.907938 4.426258 6.768556 0.000000 5.013745 6.229932 5.028065 3.984557 6.124013 3.268822 7.191643 2.891378 4.268888 4.102436 3.448584 6.076193 0.974847 0.979572 3.305417 3.413885 3.544682 3.183057 1.543765 2.951431 4.134687 5.149056 5.175204 3.654573 3.801941 6.450571 0.000000 4.722771 5.685903 4.129599 3.903583 6.389548 1.848020 5.326337 3.342856 5.401811 3.163505 5.286606 4.370919 3.237530 1.839493 1.003087 0.962456 5.237475 4.256472 3.318269 4.452348 2.976825 3.155882 5.520429 2.796326 5.398191 4.457855 2.790745 0.000000 3.826667 4.780735 4.658349 2.694810 4.627758 4.751391 6.771044 4.152345 3.069545 4.735761 2.008062 5.865972 1.903106 3.276377 4.417578 5.379001 0.962424 0.977124 3.273534 3.299741 3.734363 5.208774 3.761307 4.859414 2.867395 6.340486 2.830856 4.531278 0.000000 4.513668 5.898397 4.276748 4.212928 4.972697 2.906613 7.247332 1.033888 3.015591 3.035812 2.906718 5.818121 2.943725 2.946297 4.423334 4.605392 4.722657 3.912440 1.026755 1.037459 5.047493 5.833695 4.187097 2.534293 2.530211 6.490543 2.556697 3.869943 3.792675 0.000000 3.685923 4.061370 3.466288 2.833294 5.676097 3.439463 3.339974 4.857429 5.533876 3.761754 5.646416 2.972491 4.228009 3.632871 1.629382 3.122698 4.949364 3.810666 4.991942 5.560630 0.969194 0.980669 4.942862 4.090521 5.895211 2.764032 4.389525 2.624820 4.501558 5.426822 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2473,-1.447,-.0303;-2.4789,-1.8942,.4202;-1.4904,-.4934,-1.1015;-.5896,-.6805,1.0159;-.8248,-3.2502,-.7857;.3878,1.9091,-1.4724;-4.3639,.7293,-.0198;1.8183,.5222,-1.815;1.3567,-2.3503,-.5182;-.2596,.5592,-1.8849;2.4236,-1.9442,.521;-3.0511,.5095,-.7867;2.4959,.8165,1.4168;1.9887,2.096,.663;-.3357,2.6607,.5647;.4617,3.9106,.0192;1.9321,-1.1076,3.0294;.923,-.8764,1.8656;2.8554,.7262,-.5922;2.5779,-.7988,-1.1163;-1.2976,1.0356,1.4848;-2.3878,1.8635,.8093;-.3542,-2.486,-.4441;.4771,1.16,-2.0966;2.3093,-2.106,-.4303;-3.5991,1.1955,-.3719;2.7467,1.4816,.7497;.4774,2.9488,.0527;1.8695,-.843,2.1061;2.7197,.1742,-1.4473;-1.5756,1.9544,1.3512; 0.5475121 0.4226076 0.3319501 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= 1.89D-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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465308485 -1012.99465308 1 1.009879757873e+03 -4.609370009945e+03 1.482652022409e+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. PT4249.100S Wed Mar 13 18:35:41 2024 -24.66552 -24.65725 -24.64150 -19.18750 -19.17017 -19.15334 -19.14686 -19.14562 -19.14504 -19.13841 -19.13047 -19.13018 -6.86574 -1.20964 -1.17017 -1.16009 -1.09658 -1.05935 -1.04711 -1.03781 -1.03667 -1.03183 -1.02685 -1.01682 -1.01410 -0.59974 -0.59256 -0.58251 -0.58104 -0.56906 -0.56197 -0.56178 -0.55455 -0.55252 -0.53666 -0.53037 -0.51078 -0.50616 -0.46458 -0.45584 -0.44828 -0.44128 -0.43423 -0.43239 -0.42404 -0.41716 -0.41520 -0.40471 -0.40099 -0.39768 -0.38794 -0.37856 -0.36511 -0.36279 -0.35281 -0.34517 -0.34436 -0.34336 -0.33098 -0.32981 -0.32847 -0.02374 0.00206 0.00405 0.01703 0.03796 0.06063 0.06344 0.06759 0.07502 0.09427 0.09443 0.10401 0.10930 0.11478 0.12286 0.12692 0.12970 0.13855 0.14869 0.15288 0.15651 0.16054 0.16334 0.17283 0.17723 0.18662 0.18978 0.19462 0.19949 0.20511 0.20651 0.20850 0.21331 0.21453 0.22647 0.23021 0.23139 0.23664 0.23826 0.24178 0.24872 0.25421 0.25657 0.25942 0.26646 0.27584 0.27805 0.28323 0.28613 0.29289 0.29776 0.30172 0.30498 0.31500 0.32358 0.32889 0.33363 0.34027 0.36106 0.36402 0.37971 0.39072 0.40971 0.41950 0.42498 0.43873 0.44839 0.45578 0.47933 0.48540 0.49011 0.49157 0.49616 0.49856 0.51107 0.51807 0.53766 0.54198 0.54442 0.55578 0.56436 0.56991 0.57509 0.58131 0.58807 0.59235 0.60398 0.61286 0.62355 0.63241 0.64403 0.65151 0.66080 0.66354 0.69201 0.76210 0.91714 0.93426 0.94326 0.94391 0.95295 0.95548 0.96559 0.97389 0.98557 0.98914 0.99639 1.00049 1.00916 1.01717 1.02415 1.03421 1.03833 1.04112 1.05076 1.06300 1.06834 1.07104 1.08473 1.09271 1.09878 1.11235 1.11983 1.14126 1.17372 1.20805 1.21563 1.23102 1.24880 1.26733 1.27845 1.28816 1.30131 1.30844 1.32051 1.33760 1.34139 1.35170 1.35817 1.37486 1.38165 1.38693 1.38975 1.39655 1.40775 1.41541 1.42487 1.42963 1.44724 1.45479 1.46196 1.47596 1.48878 1.49331 1.50584 1.50876 1.52206 1.53086 1.55165 1.56292 1.56841 1.58218 1.58784 1.61194 1.62188 1.62303 1.64254 1.65588 1.67539 1.68001 1.69791 1.71136 1.72599 1.74023 1.76090 1.76666 1.78019 1.80732 1.82816 1.83150 1.85262 1.94877 1.99315 2.01594 2.02073 2.05341 2.07217 2.08623 2.13184 2.16398 2.17367 2.18507 2.20420 2.21698 2.23535 2.25154 2.27274 2.29954 2.30961 2.33907 2.37994 2.38984 2.40229 2.41741 2.44523 2.44979 2.48876 2.51926 2.53911 2.57943 2.61457 2.62464 2.63572 2.65463 2.67137 2.71202 2.72867 2.74746 2.75324 2.77068 2.81038 2.83114 2.84482 2.92731 3.04610 3.05406 3.06937 3.09146 3.09982 3.11253 3.12114 3.12546 3.13393 3.13807 3.14319 3.14468 3.15362 3.17067 3.17691 3.18319 3.22039 3.27443 3.29220 3.29473 3.30206 3.31301 3.31558 3.32493 3.33570 3.35283 3.49283 3.51808 3.65055 3.65911 3.66995 3.69220 3.70078 3.72058 3.74995 3.77285 3.79703 3.81126 3.82643 3.83882 3.84190 3.85977 3.86498 3.86950 3.87440 3.88380 3.89128 3.90236 3.91762 3.91932 3.92602 3.93559 3.93649 3.96505 4.08692 4.19356 4.22378 4.34987 4.64155 4.66364 4.95074 4.97328 4.98580 4.99224 4.99687 5.00604 5.01735 5.02004 5.22440 5.31838 5.34915 5.35861 5.37136 5.40216 5.40379 5.44483 5.48511 5.57832 5.61569 5.62857 5.63586 5.64802 5.65934 5.66729 5.69033 5.70304 5.73937 6.32974 6.38230 6.40992 6.41722 6.47213 6.55772 6.59260 6.65001 6.67300 14.55165 49.86500 49.87148 49.87646 49.89428 49.91438 49.91937 49.92740 49.94126 49.95338 66.83405 66.83705 66.85792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.994418 -0.389927 -0.462478 -0.473735 0.305576 0.345537 0.268630 0.465756 0.426085 0.305266 0.304472 0.300008 0.346887 0.367671 0.436581 0.308146 0.315392 0.306537 0.409204 0.481732 0.274280 0.385614 -0.796320 -0.599963 -0.650897 -0.595291 -0.624380 -0.793089 -0.675768 -0.647845 -0.638097 -0.00000 0.5746 0.0492 2.2368 2.3100 -87.8321 -74.4072 -80.1686 1.1537 6.9654 -1.5584 -7.0295 6.3955 0.6340 1.1537 6.9654 -1.5584 -65.9031 29.2499 44.6729 2.7151 -9.5776 16.0989 15.0961 -28.9212 -9.4551 -18.2870 -1924.6754 -1122.5197 -657.7612 -16.2172 -2.0887 95.1950 8.0495 86.6279 -35.6924 -682.4522 -462.0168 -370.3364 -13.6646 32.0419 -8.1895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF158 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946531 RMSD=1.876e-09 Dipole=0.3702316,0.1565142,-0.8150899 Quadrupole=-6.9644447,2.9818172,3.9826274,4.0358033,-0.2487675,0.9955409 PG=C01[X(B1F3H18O9)] 0 0.2766749732 -1.9332342436 0.1809373801 0 1.2278176889 -2.935215996 0.2863455939 0 0.1931187803 -1.2683275018 1.4719932494 0 0.740647391 -0.9097004342 -0.7419131495 0 -1.1852270952 -3.2860628245 -0.0016127532 0 -0.3844441395 1.7456983538 1.6108878431 0 3.3338270285 -1.659438421 2.423404093 0 -2.1422111968 1.2776528365 0.7286958589 0 -2.1964541242 -1.3894413098 -1.0118859266 0 -0.7131519307 0.2439334832 1.8301418478 0 -2.1668990024 -0.4660804348 -2.2487346503 0 1.8725355121 -1.1972915043 2.3175745837 0 -0.586773396 1.9659769 -2.1168408332 0 -0.1675768534 2.7842274657 -0.845161379 0 1.627686717 2.0767525627 0.5718055872 0 1.2445181617 3.5430927886 1.0173515936 0 -0.0044414123 0.0695687028 -3.7554643912 0 0.1058792048 -0.2804041596 -2.2417123072 0 -2.0637393143 2.0172497859 -0.7063146661 0 -2.7874617762 0.5513388535 -0.6374526142 0 2.1982798085 0.2143572392 -0.2146806511 0 2.8922424631 0.3486179437 1.138336521 0 -1.0080569401 -2.3796022909 -0.2645985221 0 -1.1150926679 1.1311022547 1.8279295038 0 -2.7143687273 -0.6896911523 -1.4777610755 0 2.7754750278 -0.877383615 2.4769489907 0 -0.8922100162 2.6471252281 -1.4898865299 0 0.869952459 2.7262459556 0.6727007187 0 -0.4014995554 0.2393014053 -2.8953510749 0 -2.6947912986 1.4502840224 -0.1279123 0 2.6803092306 0.857320106 0.3271534593 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2767,-1.9332,.1809;1.2278,-2.9352,.2863;.1931,-1.2683,1.472;.7406,-.9097,-.7419;-1.1852,-3.2861,-.0016;-.3844,1.7457,1.6109;3.3338,-1.6594,2.4234;-2.1422,1.2777,.7287;-2.1965,-1.3894,-1.0119;-.7132,.2439,1.8301;-2.1669,-.4661,-2.2487;1.8725,-1.1973,2.3176;-.5868,1.966,-2.1168;-.1676,2.7842,-.8452;1.6277,2.0768,.5718;1.2445,3.5431,1.0174;-.0044,.0696,-3.7555;.1059,-.2804,-2.2417;-2.0637,2.0173,-.7063;-2.7875,.5513,-.6375;2.1983,.2144,-.2147;2.8922,.3486,1.1383;-1.0081,-2.3796,-.2646;-1.1151,1.1311,1.8279;-2.7144,-.6897,-1.4778;2.7755,-.8774,2.4769;-.8922,2.6471,-1.4899;.87,2.7262,.6727;-.4015,.2393,-2.8954;-2.6948,1.4503,-.1279;2.6803,.8573,.3272; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF158 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1103.8777644760 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) -0.0341878982 0.000000 1.385551 0.000000 1.454616 2.292352 0.000000 1.454148 2.323223 2.308632 0.000000 2.000157 2.455361 2.853526 3.147084 0.000000 4.002047 5.124916 3.072006 3.721914 5.344159 0.000000 3.801289 3.260353 3.304875 4.160039 5.380378 5.106925 0.000000 4.057197 5.413043 3.533875 3.906159 4.719817 2.021651 6.440927 0.000000 2.799090 3.974979 3.448823 2.988244 2.374954 4.471177 6.515990 3.185272 0.000000 2.905115 4.032079 1.799036 3.171730 4.004879 1.552874 4.511410 2.079416 3.597947 0.000000 3.745250 4.903811 4.478515 3.304714 3.737049 4.792264 7.315119 3.450552 1.543782 4.388022 0.000000 2.766514 2.749897 1.881620 3.274805 4.369383 3.775520 1.536279 4.976754 5.261075 3.000083 6.140267 0.000000 4.607513 5.752368 4.893740 3.452824 5.693528 3.739709 7.009177 3.315155 3.882117 4.308141 2.903291 5.976496 0.000000 4.848163 5.994954 4.682148 3.805343 6.212537 2.675398 6.533721 2.940404 4.643668 3.729342 4.065933 5.478818 1.569213 0.000000 4.249471 5.035992 3.749384 3.381065 6.082851 2.288659 4.505381 3.856852 5.398762 3.228337 5.368457 3.718471 3.484957 2.394011 0.000000 5.623741 6.519443 4.945898 4.814173 7.319789 2.497285 5.780011 4.084786 6.347282 3.921422 6.195043 4.955424 3.957788 2.457406 1.579710 0.000000 4.425551 5.184923 5.399566 3.255091 5.171646 5.634851 7.232698 5.112457 3.802743 5.633087 2.689494 6.481495 2.573045 3.983196 5.041616 6.033659 0.000000 2.937729 3.833777 3.843854 1.745950 3.964718 4.380415 5.838210 4.037917 2.836049 4.186375 2.280361 4.974822 2.354058 3.378920 3.973408 5.151420 1.557593 0.000000 4.676653 6.028817 4.542406 4.053750 5.421578 2.874578 7.242023 1.616297 3.422942 3.376736 2.925172 5.913666 2.042949 2.050113 3.906886 4.030359 4.163110 3.513389 0.000000 4.028871 5.397401 4.079805 3.820092 4.206792 3.500860 7.192118 1.676378 2.063036 3.238253 2.004113 5.788391 3.005465 3.448584 4.825218 5.286382 4.207054 3.411285 1.636280 0.000000 2.908819 3.333562 3.010630 1.914725 4.873034 3.513996 3.429296 4.567321 4.745671 3.557894 4.863657 2.917392 3.800382 3.549509 2.100632 3.675329 4.172540 2.954960 4.653701 5.014969 0.000000 3.600647 3.778857 3.164034 3.122189 5.579977 3.593301 2.424600 5.135819 5.791299 3.672659 6.142548 2.195505 5.031459 4.385083 2.215064 3.596429 5.693675 4.425406 5.545162 5.954289 1.526521 0.000000 1.431182 2.368835 2.386107 2.333754 0.960324 4.574325 5.157126 3.955813 1.717890 3.370140 2.990197 4.045156 4.742609 5.263896 5.244599 6.464968 4.380848 3.091353 4.543334 3.449017 4.124526 4.962232 0.000000 3.746967 4.939702 2.755970 3.769979 4.781578 0.979123 5.285319 1.511544 3.948042 0.973976 4.502941 3.819305 4.066614 3.282685 3.161478 3.470230 5.790914 4.477176 2.847382 3.034972 3.998889 4.140840 4.088420 0.000000 3.639234 4.867781 4.182028 3.539352 3.355359 4.571589 7.262243 3.011023 0.987383 3.977279 0.971661 5.975108 3.462320 4.353670 5.541424 6.309900 3.620513 2.950413 2.888941 1.500539 5.152358 6.273447 2.690551 4.098849 0.000000 3.553940 3.380630 2.798453 3.808233 5.256631 4.197107 0.962410 5.646610 6.095429 3.721052 6.850425 0.971103 6.363357 5.753726 3.697825 4.900496 6.889676 5.454254 6.475343 6.533530 2.961406 1.818955 4.907938 4.426258 6.768556 0.000000 5.013745 6.229932 5.028065 3.984557 6.124013 3.268822 7.191643 2.891378 4.268888 4.102436 3.448584 6.076193 0.974847 0.979572 3.305417 3.413885 3.544682 3.183057 1.543765 2.951431 4.134687 5.149056 5.175204 3.654573 3.801941 6.450571 0.000000 4.722771 5.685903 4.129599 3.903583 6.389548 1.848020 5.326337 3.342856 5.401811 3.163505 5.286606 4.370919 3.237530 1.839493 1.003087 0.962456 5.237475 4.256472 3.318269 4.452348 2.976825 3.155882 5.520429 2.796326 5.398191 4.457855 2.790745 0.000000 3.826667 4.780735 4.658349 2.694810 4.627758 4.751391 6.771044 4.152345 3.069545 4.735761 2.008062 5.865972 1.903106 3.276377 4.417578 5.379001 0.962424 0.977124 3.273534 3.299741 3.734363 5.208774 3.761307 4.859414 2.867395 6.340486 2.830856 4.531278 0.000000 4.513668 5.898397 4.276748 4.212928 4.972697 2.906613 7.247332 1.033888 3.015591 3.035812 2.906718 5.818121 2.943725 2.946297 4.423334 4.605392 4.722657 3.912440 1.026755 1.037459 5.047493 5.833695 4.187097 2.534293 2.530211 6.490543 2.556697 3.869943 3.792675 0.000000 3.685923 4.061370 3.466288 2.833294 5.676097 3.439463 3.339974 4.857429 5.533876 3.761754 5.646416 2.972491 4.228009 3.632871 1.629382 3.122698 4.949364 3.810666 4.991942 5.560630 0.969194 0.980669 4.942862 4.090521 5.895211 2.764032 4.389525 2.624820 4.501558 5.426822 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2473,-1.447,-.0303;-2.4789,-1.8942,.4202;-1.4904,-.4934,-1.1015;-.5896,-.6805,1.0159;-.8248,-3.2502,-.7857;.3878,1.9091,-1.4724;-4.3639,.7293,-.0198;1.8183,.5222,-1.815;1.3567,-2.3503,-.5182;-.2596,.5592,-1.8849;2.4236,-1.9442,.521;-3.0511,.5095,-.7867;2.4959,.8165,1.4168;1.9887,2.096,.663;-.3357,2.6607,.5647;.4617,3.9106,.0192;1.9321,-1.1076,3.0294;.923,-.8764,1.8656;2.8554,.7262,-.5922;2.5779,-.7988,-1.1163;-1.2976,1.0356,1.4848;-2.3878,1.8635,.8093;-.3542,-2.486,-.4441;.4771,1.16,-2.0966;2.3093,-2.106,-.4303;-3.5991,1.1955,-.3719;2.7467,1.4816,.7497;.4774,2.9488,.0527;1.8695,-.843,2.1061;2.7197,.1742,-1.4473;-1.5756,1.9544,1.3512; 0.5475121 0.4226076 0.3319501 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= 4.96D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00174766954 -1013.04386259049 -0.042114920956 -1013.04407864825 -0.000216057756 -1013.04439112775 -0.000312479496 -1013.04440847820 -0.000017350457 -1013.04440986594 -0.000001387735 -1013.04440997639 -0.000000110453 -1013.04440999327 -0.000000016878 -1013.04440999331 -0.000000000044 -1013.04440999349 -0.000000000181 -1013.04440999 10 1.009727546024e+03 -4.609655258990e+03 1.483039726394e+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. PT3261.800S Wed Mar 13 18:42:31 2024 -24.66104 -24.65323 -24.63722 -19.18658 -19.16751 -19.15134 -19.14630 -19.14453 -19.14401 -19.13677 -19.12851 -19.12643 -6.85333 -1.20370 -1.16505 -1.15459 -1.09438 -1.05574 -1.04450 -1.03524 -1.03429 -1.02886 -1.02420 -1.01208 -1.01113 -0.59469 -0.59033 -0.58051 -0.57674 -0.56622 -0.55978 -0.55863 -0.55205 -0.54925 -0.53350 -0.52569 -0.50575 -0.50105 -0.46308 -0.45380 -0.44662 -0.43901 -0.43202 -0.42914 -0.42236 -0.41571 -0.41403 -0.40296 -0.39838 -0.39550 -0.38641 -0.37554 -0.36285 -0.35987 -0.35138 -0.34508 -0.34388 -0.34312 -0.32969 -0.32794 -0.32689 -0.02295 0.00261 0.00482 0.01723 0.03769 0.06025 0.06216 0.06742 0.07405 0.09346 0.09366 0.10336 0.10819 0.11283 0.12054 0.12417 0.12840 0.13741 0.14712 0.15110 0.15507 0.15833 0.16228 0.17099 0.17432 0.18234 0.18727 0.19115 0.19679 0.20130 0.20269 0.20599 0.20795 0.21165 0.22318 0.22393 0.22619 0.23262 0.23438 0.23855 0.24361 0.25093 0.25266 0.25778 0.26092 0.26441 0.27291 0.27574 0.28083 0.28756 0.28861 0.29245 0.30043 0.30196 0.31333 0.31794 0.32179 0.33332 0.34092 0.35478 0.37110 0.37473 0.38816 0.39693 0.40473 0.40962 0.41269 0.42547 0.42960 0.44159 0.45415 0.46421 0.47010 0.47619 0.47803 0.49221 0.49559 0.50470 0.50827 0.51164 0.51614 0.52937 0.53138 0.53714 0.54024 0.54441 0.54976 0.55921 0.56414 0.57588 0.58481 0.59006 0.59623 0.61337 0.61875 0.62173 0.62364 0.62811 0.64539 0.65189 0.66782 0.67136 0.67978 0.69055 0.69810 0.70816 0.71677 0.73633 0.73789 0.74825 0.75935 0.76196 0.77985 0.78204 0.80216 0.80871 0.82264 0.82608 0.83487 0.85136 0.85752 0.86233 0.86738 0.87897 0.88299 0.89210 0.90376 0.91152 0.91521 0.92042 0.92367 0.92926 0.93565 0.94153 0.94738 0.95003 0.95452 0.96158 0.96941 0.98203 0.98773 0.99239 1.00633 1.01088 1.01537 1.01900 1.02487 1.03391 1.03681 1.04277 1.05519 1.05683 1.06632 1.07257 1.07884 1.08432 1.09289 1.09654 1.10545 1.11101 1.11819 1.12697 1.13082 1.13830 1.14664 1.15908 1.16084 1.16675 1.17661 1.18768 1.19836 1.21186 1.22194 1.22267 1.24070 1.24818 1.25447 1.25872 1.26515 1.27908 1.28396 1.30068 1.30521 1.31043 1.32148 1.32557 1.33657 1.34088 1.34990 1.35251 1.36297 1.37207 1.37567 1.38803 1.39688 1.40130 1.41199 1.41723 1.42152 1.42966 1.43172 1.44678 1.45378 1.45413 1.47478 1.48058 1.48785 1.49905 1.50207 1.50818 1.51773 1.52986 1.54111 1.55482 1.55638 1.57172 1.58079 1.59839 1.60939 1.61494 1.61897 1.63076 1.64587 1.65342 1.66296 1.67423 1.68706 1.69223 1.70860 1.73302 1.75031 1.76488 1.76782 1.78466 1.79637 1.80849 1.83058 1.84822 1.85987 1.86492 1.88089 1.90028 1.91646 1.92382 1.93830 1.94635 1.99758 2.00055 2.02070 2.04287 2.08151 2.10344 2.11522 2.12088 2.15034 2.17321 2.20013 2.20926 2.21859 2.23468 2.25469 2.28637 2.29170 2.30408 2.33266 2.35564 2.39174 2.45041 2.49762 2.55445 2.65338 2.65812 2.67381 2.69553 2.71728 2.72888 2.74192 2.74685 2.76649 2.77466 2.78228 2.79484 2.80887 2.83479 2.85652 2.87292 2.88103 2.90104 2.94246 2.96370 2.98118 2.99702 3.01218 3.05951 3.07460 3.10113 3.14921 3.16886 3.19880 3.21658 3.22211 3.23549 3.25330 3.26134 3.27291 3.27953 3.29158 3.30760 3.31623 3.32705 3.34188 3.35240 3.37249 3.37666 3.38121 3.38982 3.40520 3.40585 3.42197 3.42970 3.43416 3.44539 3.46030 3.47001 3.47233 3.47734 3.49270 3.49520 3.51253 3.52205 3.53657 3.54016 3.54614 3.56033 3.57216 3.58329 3.59758 3.61591 3.65921 3.69747 3.73676 3.75759 3.81707 3.86392 3.89537 3.92233 3.92494 3.94079 3.95126 4.00515 4.01365 4.01559 4.04045 4.05575 4.06794 4.07363 4.11395 4.12752 4.15119 4.16135 4.16434 4.17234 4.19764 4.21248 4.23870 4.24736 4.27711 4.28675 4.29778 4.30843 4.32121 4.33031 4.34010 4.35442 4.36441 4.36877 4.38452 4.61167 4.61347 4.63124 4.63404 4.64946 4.67924 4.68900 4.69757 4.69888 4.70574 4.71329 4.72809 4.75149 4.75753 4.77593 4.78350 4.80595 4.81825 4.84135 4.85101 4.85754 4.86339 4.87821 4.89446 4.90161 4.90681 4.91991 4.93986 4.95369 4.98101 5.02634 5.03415 5.03958 5.05120 5.05472 5.06468 5.07267 5.08039 5.08480 5.09691 5.09892 5.12618 5.14730 5.15630 5.16475 5.17525 5.18307 5.19036 5.20852 5.21551 5.22573 5.23014 5.24981 5.25352 5.26645 5.26752 5.28557 5.29353 5.29795 5.30696 5.31430 5.32675 5.33217 5.34498 5.36737 5.37277 5.37741 5.38886 5.39646 5.41741 5.42071 5.43205 5.44364 5.45212 5.47115 5.47941 5.49448 5.50109 5.52664 5.53605 5.54814 5.55539 5.56720 5.57294 5.57688 5.58512 5.58839 5.59832 5.60224 5.61050 5.62455 5.63357 5.63784 5.67582 5.69318 5.70748 5.73284 5.74051 5.74700 5.76205 5.77991 5.78277 5.80082 5.80879 5.87894 5.90218 5.90293 5.92824 6.00161 6.14460 6.43416 6.48389 6.52130 6.54716 6.60009 6.63156 6.65104 6.66020 6.66051 6.68147 6.68876 6.69011 6.71853 6.73784 6.74591 6.81515 6.82907 6.86634 6.88737 6.90979 6.91878 6.94271 6.95839 6.96683 6.97357 6.97765 6.98852 7.00306 7.00507 7.02667 7.04001 7.05400 7.07543 7.09202 7.09720 7.11081 7.12337 7.14672 7.18542 7.21582 7.30633 7.38106 7.41012 7.46101 7.46895 7.66580 8.02788 8.08143 14.32949 14.35802 14.36320 14.36684 14.36775 14.37712 14.38847 14.39379 14.39830 14.40297 14.40979 14.41710 14.41862 14.42771 14.42937 14.43428 14.43901 14.44159 14.44397 14.45184 14.46590 14.46737 14.47791 14.48088 14.48387 14.48658 14.57532 14.64874 14.64938 14.65675 14.66082 14.66476 14.67301 14.67746 14.68957 14.82137 14.86921 14.97635 15.01272 15.03192 15.03859 15.05241 15.05665 15.07953 15.08756 16.03948 19.34666 19.36410 19.36547 19.39670 19.40262 19.41100 19.44169 19.44745 19.47416 19.51039 19.56351 19.57173 19.57821 19.65952 19.67669 49.99177 49.99855 50.00540 50.02737 50.04126 50.05661 50.05781 50.07982 50.18138 66.98028 67.04980 67.07993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.076927 -0.362649 -0.480077 -0.430662 0.239761 0.352610 0.237891 0.539475 0.457355 0.326979 0.273854 0.332951 0.332436 0.372520 0.517861 0.265217 0.277381 0.367674 0.498582 0.543655 0.301165 0.391987 -0.910669 -0.665704 -0.678007 -0.595755 -0.676286 -0.779980 -0.647659 -0.768326 -0.710504 -0.00000 0.8855 0.2590 2.0257 2.2259 -86.1532 -73.9488 -79.3731 0.7127 6.5006 -1.5149 -6.3282 5.8763 0.4519 0.7127 6.5006 -1.5149 -59.8116 30.1330 42.1873 3.0557 -7.6465 15.1485 15.6513 -27.5969 -9.4516 -17.7153 -1901.4034 -1123.2333 -652.5407 -19.7211 -4.2775 89.9651 8.9528 82.4210 -36.0190 -670.9151 -456.7233 -368.0178 -12.8672 30.0373 -8.8041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF158 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.04441 RMSD=2.701e-09 Dipole=0.2682688,0.2877231,-0.7824202 Quadrupole=-6.3323171,2.5372959,3.7950211,3.7636001,-0.0106983,0.9701136 PG=C01 [X(B1F3H18O9)] 0 0.2766749732 -1.9332342436 0.1809373801 0 1.2278176889 -2.935215996 0.2863455939 0 0.1931187803 -1.2683275018 1.4719932494 0 0.740647391 -0.9097004342 -0.7419131495 0 -1.1852270952 -3.2860628245 -0.0016127532 0 -0.3844441395 1.7456983538 1.6108878431 0 3.3338270285 -1.659438421 2.423404093 0 -2.1422111968 1.2776528365 0.7286958589 0 -2.1964541242 -1.3894413098 -1.0118859266 0 -0.7131519307 0.2439334832 1.8301418478 0 -2.1668990024 -0.4660804348 -2.2487346503 0 1.8725355121 -1.1972915043 2.3175745837 0 -0.586773396 1.9659769 -2.1168408332 0 -0.1675768534 2.7842274657 -0.845161379 0 1.627686717 2.0767525627 0.5718055872 0 1.2445181617 3.5430927886 1.0173515936 0 -0.0044414123 0.0695687028 -3.7554643912 0 0.1058792048 -0.2804041596 -2.2417123072 0 -2.0637393143 2.0172497859 -0.7063146661 0 -2.7874617762 0.5513388535 -0.6374526142 0 2.1982798085 0.2143572392 -0.2146806511 0 2.8922424631 0.3486179437 1.138336521 0 -1.0080569401 -2.3796022909 -0.2645985221 0 -1.1150926679 1.1311022547 1.8279295038 0 -2.7143687273 -0.6896911523 -1.4777610755 0 2.7754750278 -0.877383615 2.4769489907 0 -0.8922100162 2.6471252281 -1.4898865299 0 0.869952459 2.7262459556 0.6727007187 0 -0.4014995554 0.2393014053 -2.8953510749 0 -2.6947912986 1.4502840224 -0.1279123 0 2.6803092306 0.857320106 0.3271534593