Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization 9-agua-BF3/ CONF220 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:.0446,-1.0782,1.4531;-1.0321,-.6367,.6362;-.4224,-1.7995,2.531;.8649,-1.9531,.64;1.4322,-.1207,2.5438;-1.2638,3.1497,1.4626;-.3143,-2.2776,-2.515;-.5849,3.1233,-.5888;-1.5377,-3.3617,-.8476;-1.11,4.6331,.966;-.0934,-3.0205,-.4703;-.0161,-1.8375,-3.9951;2.125,.7258,-.8735;1.5212,1.059,.5129;2.0418,-1.4013,-.8044;1.6133,-1.0499,-2.2307;-1.0159,-.1098,-2.4786;-1.4628,.0911,-1.0131;.7597,2.1712,-.9173;-.6957,1.854,-1.6379;-.3806,1.3143,2.4259;-1.8209,1.4996,2.9472;.8008,.1046,1.8526;-1.3015,3.74,.6711;-.6452,-3.3424,-1.2046;-.0199,-1.5276,-3.0856;1.8284,1.4878,-.3163;2.2946,-.8554,-1.5627;-1.4599,.5252,-1.8832;-.1106,2.6311,-1.3316;-1.0454,1.9927,2.6661; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121521/Gau-239862.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121521/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF22 #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/ CONF220 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 R35 1 1 1 1 2 4 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 18 11 15 23 24 31 25 26 24 30 25 24 25 26 27 28 23 27 28 26 28 26 29 29 27 30 29 30 23 31 31 1.4219 1.3785 1.4489 1.4596 1.8535 1.8139 1.9432 0.9629 0.9882 1.6837 1.7207 0.9873 1.5751 1.0095 0.9614 0.9599 0.9733 0.9609 0.9895 1.7332 1.7957 0.9827 0.9679 1.9043 0.9738 1.8359 0.9772 0.9724 1.4037 1.068 1.5524 1.0197 1.7854 0.9797 0.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 2 2 2 3 3 4 1 1 1 11 4 27 4 26 26 1 1 1 5 5 14 6 6 8 7 7 9 7 7 7 12 12 16 13 13 14 13 13 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 2 4 4 4 11 13 15 16 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 18 11 15 15 25 28 28 28 29 5 14 21 14 21 21 8 10 10 9 11 11 12 16 17 16 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 110.8033 107.0851 107.3309 108.3408 112.6782 110.4651 144.0157 113.5636 126.0545 91.8361 162.926 162.9033 154.2457 163.3559 161.769 110.2765 115.7417 107.106 113.3771 111.2224 98.3348 112.9214 107.5797 121.2837 118.2736 105.1191 104.6492 107.6466 100.7713 103.524 120.1603 124.3471 97.0715 103.4596 111.2197 109.6177 100.2254 112.7382 104.0026 104.8574 115.3966 104.0195 107.8973 108.8451 104.833 112.8641 117.1893 105.3063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 25 24 23 2 27 29 23 24 25 24 23 2 27 29 23 6 7 8 14 18 19 20 21 6 7 8 14 18 19 20 21 31 26 30 27 29 30 30 31 31 26 30 27 29 30 30 31 7 5 1 6 6 2 5 8 7 5 1 6 6 2 5 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.3886 173.3377 180.7231 177.0138 175.0145 169.1968 175.7384 175.7078 179.3636 180.3769 189.4944 166.035 179.4397 179.0648 178.439 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 4 23 2 2 3 3 23 23 2 2 2 3 3 3 4 4 4 1 1 1 15 1 11 1 1 5 5 21 21 1 1 5 5 14 14 6 6 10 10 8 8 10 10 9 9 9 11 11 11 4 4 28 28 27 27 4 4 28 28 28 26 26 29 29 29 26 26 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 11 11 13 13 13 13 15 15 16 16 16 16 16 17 17 17 17 17 27 27 27 27 29 29 29 29 2 2 2 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 29 29 11 11 15 15 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 26 26 26 26 26 26 25 25 27 27 28 28 28 28 26 26 26 28 28 26 26 26 29 29 30 30 30 30 30 30 30 30 18 18 18 11 15 11 15 11 15 5 14 21 5 14 21 5 14 21 17 20 25 25 28 28 13 19 13 19 13 19 6 22 6 22 6 22 19 20 19 20 21 22 21 22 12 16 17 12 16 17 7 9 14 19 15 16 13 16 7 12 17 13 15 7 12 16 18 20 8 20 8 20 8 19 8 19 -166.9673 -49.0026 69.6232 -38.4242 72.7214 81.1357 -167.7186 -154.9973 -43.8516 168.8109 -60.8186 47.6487 46.5602 176.9307 -74.602 -74.7688 55.6017 164.069 56.1542 -62.0308 72.6962 -58.3301 -36.2843 84.9187 -41.0379 74.8759 87.062 -157.0241 -153.9255 -38.0117 -102.4936 25.2199 136.2664 -96.0201 17.17 144.8836 -40.416 70.7399 88.3481 -160.496 12.9662 -107.8905 -121.8116 117.3317 -99.6272 134.2622 36.5561 147.2421 21.1315 -76.5746 28.5847 -96.7096 27.0792 -90.5184 -28.2721 81.7382 53.2811 -63.448 -40.1321 -158.0006 65.144 -79.769 27.8621 44.7491 167.5688 -58.1674 -15.8776 97.9126 157.7111 43.1539 45.0742 -69.483 -169.7445 -57.3833 -57.8951 54.4661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1091.9029778415 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 25 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00097 0.00267 0.00356 0.00401 0.00592 0.00652 0.00721 0.00967 0.01052 0.01171 0.01247 0.01339 0.01553 0.01811 0.02031 0.02275 0.02459 0.02593 0.02786 0.02852 0.02967 0.03214 0.03363 0.03630 0.03946 0.04213 0.04555 0.04911 0.05108 0.05263 0.05456 0.05756 0.05825 0.05897 0.06144 0.06272 0.06372 0.06406 0.06621 0.07071 0.07163 0.07292 0.07486 0.07866 0.08132 0.08277 0.08569 0.08726 0.08918 0.09345 0.09556 0.09844 0.10120 0.10877 0.11563 0.12314 0.12589 0.13251 0.13685 0.13993 0.14590 0.16197 0.17147 0.19375 0.31085 0.33790 0.36865 0.37450 0.41537 0.43460 0.44413 0.46726 0.47493 0.48671 0.49356 0.49734 0.49886 0.50566 0.51487 0.51737 0.53677 0.54866 0.55258 0.55465 0.55627 0.63474 -1.24592698e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.69234 2.61294 2.73732 2.76594 3.40739 3.42260 3.69755 1.82006 1.87427 3.17310 3.23919 1.86946 2.96559 1.91191 1.81846 1.81643 1.84102 1.81806 1.87079 3.27436 3.41076 1.85510 1.83064 3.65677 1.83887 3.45329 1.84844 1.83980 2.66798 2.01553 2.88145 1.93984 3.41170 1.85372 1.81946 1.93605 1.86484 1.87411 1.89832 1.95906 1.92928 2.38114 1.99864 2.25900 1.63280 2.82778 2.85484 2.66909 2.81270 2.86612 1.92296 2.05147 1.85724 1.97698 1.93366 1.70409 1.91893 1.88198 2.15264 2.12182 1.84967 1.84327 1.87324 1.77255 1.79653 2.12061 2.19735 1.64107 1.81398 1.90546 1.90436 1.73719 2.00522 1.81498 1.83552 2.01390 1.87497 1.89127 1.90077 1.83188 1.98007 2.02593 1.83141 2.99374 2.88421 2.98852 3.12318 3.05882 3.04518 2.98443 3.08604 3.10137 3.13704 3.13847 3.32348 2.95259 3.17072 3.10615 3.08660 -2.89362 -0.82709 1.24311 -0.69038 1.36196 1.40060 -2.83024 -2.72429 -0.67194 2.79833 -1.18474 0.70109 0.66612 2.96624 -1.43112 -1.45671 0.84341 2.72923 1.01794 -1.08088 1.66779 -0.71800 -0.66587 1.53506 -0.64918 1.33014 1.62295 -2.68091 -2.60273 -0.62341 -1.89780 0.30166 2.28959 -1.79413 0.21706 2.41653 -0.79457 1.14128 1.42928 -2.91805 0.34185 -1.74362 -2.03069 2.16703 -1.53691 2.50494 0.85279 2.70783 0.46650 -1.18565 0.14589 -2.12654 0.48879 -1.54143 -0.51964 1.40678 0.93261 -1.14076 -0.66827 -2.74190 1.14842 -1.44554 0.43390 0.80485 2.95025 -0.99010 -0.35215 1.71037 2.82349 0.81805 0.87550 -1.12994 -3.07197 -1.09072 -1.07154 0.90971 0.00006 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 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0.00013 0.00011 -0.00000 -0.00013 -0.00001 0.00023 -0.00002 -0.00010 0.00006 -0.00002 0.00010 0.00038 0.00008 0.00002 0.00005 -0.00007 -0.00006 0.00008 -0.00033 0.00034 -0.00005 0.00012 -0.00008 0.00013 -0.00020 0.00006 0.00004 0.00015 0.00021 -0.00005 -0.00000 -0.00009 -0.00012 -0.00005 0.00006 0.00006 0.00002 0.00001 0.00014 -0.00017 0.00005 0.00002 0.00010 0.00011 -0.00016 -0.00002 -0.00019 -0.00050 -0.00002 -0.00005 0.00012 0.00030 0.00022 0.00025 -0.00000 0.00041 -0.00007 0.00034 0.00001 0.00042 -0.00009 0.00012 -0.00006 -0.00011 0.00010 -0.00009 -0.00015 0.00006 -0.00013 -0.00007 -0.00022 0.00099 0.00072 -0.00061 -0.00015 -0.00020 -0.00007 -0.00013 -0.00000 -0.00013 0.00000 0.00017 0.00013 0.00020 0.00016 0.00001 -0.00004 0.00021 0.00009 0.00036 0.00024 -0.00022 -0.00018 -0.00045 -0.00040 0.00094 0.00089 0.00056 0.00059 0.00055 0.00021 -0.00123 -0.00174 -0.00015 -0.00009 -0.00005 0.00002 0.00012 0.00027 -0.00060 -0.00066 -0.00059 0.00049 0.00060 0.00151 0.00129 0.00151 -0.00171 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-0.00010 -0.00003 0.00007 -0.00007 0.00018 0.00004 2.69259 2.61285 2.73738 2.76580 3.40747 3.42267 3.69806 1.82007 1.87431 3.17287 3.23894 1.86947 2.96554 1.91192 1.81847 1.81644 1.84103 1.81806 1.87084 3.27401 3.41088 1.85509 1.83064 3.65666 1.83887 3.45273 1.84848 1.83979 2.66793 2.01559 2.88146 1.93983 3.41149 1.85374 1.81946 1.93604 1.86470 1.87405 1.89835 1.95914 1.92938 2.38145 1.99888 2.25897 1.63275 2.82766 2.85494 2.66855 2.81296 2.86606 1.92305 2.05132 1.85726 1.97724 1.93363 1.70385 1.91917 1.88201 2.15269 2.12222 1.84986 1.84330 1.87325 1.77235 1.79649 2.12074 2.19707 1.64144 1.81398 1.90551 1.90424 1.73737 2.00509 1.81507 1.83554 2.01400 1.87501 1.89117 1.90075 1.83187 1.97994 2.02587 1.83144 2.99369 2.88425 2.98850 3.12351 3.05868 3.04517 2.98440 3.08628 3.10139 3.13692 3.13864 3.32320 2.95234 3.17073 3.10623 3.08672 -2.89331 -0.82685 1.24336 -0.69037 1.36216 1.40054 -2.83011 -2.72417 -0.67164 2.79841 -1.18433 0.70115 0.66621 2.96665 -1.43106 -1.45678 0.84367 2.72914 1.01787 -1.08102 1.66842 -0.71746 -0.66651 1.53472 -0.64936 1.33004 1.62294 -2.68085 -2.60283 -0.62343 -1.89761 0.30180 2.28971 -1.79407 0.21703 2.41644 -0.79442 1.14137 1.42976 -2.91764 0.34172 -1.74363 -2.03112 2.16672 -1.53604 2.50582 0.85332 2.70823 0.46690 -1.18560 0.14493 -2.12813 0.48852 -1.54158 -0.51985 1.40674 0.93289 -1.14044 -0.66895 -2.74251 1.14776 -1.44490 0.43476 0.80658 2.95174 -0.98825 -0.35390 1.70874 2.82336 0.81798 0.87540 -1.12997 -3.07190 -1.09079 -1.07136 0.90975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.001589 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.229459e-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 R35 1 1 1 1 2 4 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 18 11 15 23 24 31 25 26 24 30 25 24 25 26 27 28 23 27 28 26 28 26 29 29 27 30 29 30 23 31 31 1.4247 1.3827 1.4485 1.4637 1.8031 1.8112 1.9567 0.9631 0.9918 1.6791 1.7141 0.9893 1.5693 1.0117 0.9623 0.9612 0.9742 0.9621 0.99 1.7327 1.8049 0.9817 0.9687 1.9351 0.9731 1.8274 0.9782 0.9736 1.4118 1.0666 1.5248 1.0265 1.8054 0.9809 0.9628 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 2 2 2 3 3 4 1 1 1 11 4 27 4 26 26 1 1 1 5 5 14 6 6 8 7 7 9 7 7 7 12 12 16 13 13 14 13 13 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 2 4 4 4 11 13 15 16 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 18 11 15 15 25 28 28 28 29 5 14 21 14 21 21 8 10 10 9 11 11 12 16 17 16 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 110.9274 106.8476 107.3789 108.766 112.2457 110.5398 136.4292 114.5134 129.4311 93.5523 162.0196 163.5705 152.9279 161.1556 164.2169 110.1773 117.5408 106.4118 113.2724 110.7908 97.6373 109.9464 107.8294 123.3375 121.5713 105.9782 105.6114 107.3286 101.5595 102.9338 121.5021 125.8991 94.0262 103.9335 109.1749 109.1119 99.5334 114.8908 103.9909 105.1674 115.388 107.4281 108.362 108.9061 104.959 113.4499 116.0771 104.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 25 24 23 2 27 29 23 24 25 24 23 2 27 29 6 7 8 14 18 19 20 21 6 7 8 14 18 19 20 31 26 30 27 29 30 30 31 31 26 30 27 29 30 30 7 5 1 6 6 2 5 8 7 5 1 6 6 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.2531 171.2298 178.9451 175.2575 174.4758 170.9953 176.8171 177.6955 179.7391 179.821 190.4213 169.1712 181.6687 177.9693 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 4 23 2 2 3 3 23 23 2 2 2 3 3 3 4 4 4 1 1 1 15 1 11 1 1 5 5 21 21 1 1 5 5 14 14 6 6 10 10 8 8 10 10 9 9 9 11 11 11 4 4 28 28 27 27 4 4 28 28 28 26 26 29 29 29 26 26 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 11 11 13 13 13 13 15 15 16 16 16 16 16 17 17 17 17 17 27 27 27 27 29 29 29 2 2 2 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 29 29 11 11 15 15 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 26 26 26 26 26 26 25 25 27 27 28 28 28 28 26 26 26 28 28 26 26 26 29 29 30 30 30 30 30 30 30 18 18 18 11 15 11 15 11 15 5 14 21 5 14 21 5 14 21 17 20 25 25 28 28 13 19 13 19 13 19 6 22 6 22 6 22 19 20 19 20 21 22 21 22 12 16 17 12 16 17 7 9 14 19 15 16 13 16 7 12 17 13 15 7 12 16 18 20 8 20 8 20 8 19 8 -165.7922 -47.389 71.2249 -39.5559 78.0346 80.2487 -162.1607 -156.0901 -38.4996 160.3326 -67.8806 40.1694 38.1661 169.9529 -81.9971 -83.4632 48.3236 156.3736 58.3237 -61.9296 95.5575 -41.1384 -38.1515 87.9527 -37.1952 76.2116 92.9884 -153.6048 -149.1255 -35.7187 -108.7358 17.284 131.1839 -102.7963 12.4369 138.4567 -45.5254 65.3907 81.8919 -167.192 19.5865 -99.902 -116.35 124.1615 -88.0587 143.5224 48.8614 155.1475 26.7285 -67.9325 8.3589 -121.8418 28.0056 -88.3172 -29.7734 80.6026 53.4343 -65.3606 -38.2888 -157.0995 65.7997 -82.8236 24.8607 46.1144 169.0366 -56.7283 -20.1765 97.9969 161.7742 46.871 50.1625 -64.7407 -176.011 -62.4937 -61.3949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0335458329 0 0 0 0 0 0 0 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:.0446,-1.0782,1.4531;-1.0321,-.6367,.6362;-.4224,-1.7995,2.531;.8649,-1.9531,.64;1.4322,-.1207,2.5438;-1.2638,3.1497,1.4626;-.3143,-2.2776,-2.515;-.5849,3.1233,-.5888;-1.5377,-3.3617,-.8476;-1.11,4.6331,.966;-.0934,-3.0205,-.4703;-.0161,-1.8375,-3.9951;2.125,.7258,-.8735;1.5212,1.0589,.5129;2.0418,-1.4013,-.8044;1.6133,-1.0499,-2.2307;-1.0159,-.1098,-2.4786;-1.4629,.0911,-1.0131;.7597,2.1712,-.9173;-.6957,1.8541,-1.6379;-.3806,1.3143,2.4259;-1.8209,1.4996,2.9472;.8008,.1046,1.8526;-1.3015,3.74,.6711;-.6452,-3.3424,-1.2046;-.0199,-1.5276,-3.0856;1.8284,1.4878,-.3163;2.2946,-.8554,-1.5627;-1.4599,.5252,-1.8832;-.1106,2.6311,-1.3316;-1.0454,1.9927,2.6661; 0.000000 1.421865 0.000000 1.378480 2.305243 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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:-.3958,1.7857,.1483;-.1322,1.0356,-1.0339;-.5801,3.124,-.1467;-1.6212,1.2603,.7145;.7559,2.2689,1.724;3.6513,-.0081,-.6686;-3.0446,-1.3116,-.8997;2.6851,-1.8497,-.2403;-3.3419,.7711,-1.9792;4.7849,-1.0607,-.3549;-2.8925,.8396,-.505;-3.2425,-2.8697,-.8341;-.0193,-1.2642,2.1105;.9262,-.0823,1.7626;-1.9094,-.37,1.7574;-2.0798,-1.7783,1.184;-.928,-2.0056,-1.3064;-.1028,-.7071,-1.4959;1.4803,-1.7778,.9363;1.0989,-2.1181,-.6434;2.2203,1.5826,.0489;2.711,1.9399,-1.3679;.7265,1.5693,1.0627;3.896,-.9684,-.709;-3.4505,.3383,-1.1266;-2.6196,-2.1644,-.6337;.9377,-1.0333,2.0061;-1.7454,-1.3021,1.9639;-.0409,-1.6769,-1.555;1.8241,-2.2856,.0636;3.0004,1.5348,-.5438; 0.5393472 0.4005959 0.3090389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 3.98057518e-01 -6.38384996e-01 -5.41342337e-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 -0.000920005 -0.000875080 -0.002869257 -0.000617896 0.000944233 -0.001117878 -0.001167026 -0.001199869 0.003282788 0.001272754 -0.000178465 -0.000844564 0.000242242 0.000303459 0.000449568 0.000841658 -0.002095609 0.001725794 -0.000442584 -0.001890168 0.001025339 -0.001167562 0.001185577 0.001254163 -0.001610340 -0.000425260 0.000185436 0.000184301 0.001424091 0.000485814 0.000269464 0.000235098 0.000784423 -0.000127460 -0.001017453 -0.001041224 0.000025334 -0.000533707 -0.000824826 0.000154575 0.000791943 -0.000061365 0.000056125 -0.000452662 0.000845316 0.000274099 0.000190488 -0.000141850 0.000453052 -0.000828886 0.000364231 0.000007040 -0.001150264 -0.000068566 0.001092606 0.000225317 0.001306362 -0.001492666 -0.000982205 -0.000330711 0.001168092 -0.000719766 -0.000427784 -0.001298869 -0.000825414 0.000499861 0.001250339 0.000960448 0.000148891 -0.000397735 0.000518391 -0.002889177 0.000832709 0.000304756 -0.001152875 0.000273635 0.002319722 -0.000408193 0.000107483 -0.000326931 0.000815171 0.000147473 0.000812791 -0.000814656 0.000193488 0.001734912 0.001166338 0.000822044 -0.000420091 -0.001571588 -0.000426369 0.001970605 0.000225020 0.003282788 0.001051618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99363649950 -1012.99363718345 -0.000000683948 -1012.99363716754 0.000000015913 -1012.99363720225 -0.000000034710 -1012.99363720242 -0.000000000170 -1012.99363720244 -0.000000000026 -1012.99363720 6 1.009882607980e+03 -4.583663640135e+03 1.469900186046e+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) PT21835.300S Wed Mar 13 08:42:18 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 0.891998 -0.459836 -0.308067 -0.459393 0.290219 0.431244 0.412491 0.471735 0.267232 0.289974 0.284620 0.313330 0.381565 0.358966 0.265048 0.351538 0.363761 0.273101 0.471583 0.427847 0.383528 0.271109 -0.789852 -0.707077 -0.569409 -0.763839 -0.679896 -0.588151 -0.587242 -0.636026 -0.652104 -0.00000 -24.65607 -24.65407 -24.63614 -19.18168 -19.15904 -19.15190 -19.15171 -19.14452 -19.14343 -19.14266 -19.14001 -19.12999 -6.86359 -1.20527 -1.16473 -1.15647 -1.08999 -1.05330 -1.04487 -1.03877 -1.03791 -1.03178 -1.02679 -1.02159 -1.01437 -0.59514 -0.59086 -0.58224 -0.57719 -0.56829 -0.56306 -0.55844 -0.55522 -0.54949 -0.54569 -0.52794 -0.50784 -0.50149 -0.46544 -0.45629 -0.45296 -0.43262 -0.42875 -0.42240 -0.41987 -0.41623 -0.40792 -0.40442 -0.39556 -0.39262 -0.38751 -0.37302 -0.36723 -0.35498 -0.35131 -0.34629 -0.34457 -0.34220 -0.34069 -0.33755 -0.32349 -0.02146 -0.00460 0.01271 0.01835 0.03295 0.04919 0.06236 0.06409 0.08009 0.09388 0.10121 0.10537 0.10859 0.11217 0.11917 0.12849 0.13187 0.13746 0.14064 0.14907 0.15468 0.15750 0.16501 0.16642 0.17146 0.17809 0.18360 0.18796 0.19909 0.20202 0.21019 0.21393 0.21850 0.22222 0.22675 0.23078 0.23574 0.23840 0.24629 0.24817 0.25039 0.25439 0.26006 0.26436 0.26781 0.27329 0.27804 0.27979 0.28834 0.29302 0.30305 0.30387 0.30758 0.31708 0.32043 0.32903 0.33869 0.33989 0.35147 0.35821 0.36344 0.37438 0.38693 0.40658 0.42060 0.42583 0.44438 0.44864 0.45287 0.47480 0.48154 0.48714 0.49636 0.50885 0.51568 0.52041 0.52482 0.53059 0.54516 0.55046 0.55605 0.56131 0.56911 0.58605 0.59590 0.59942 0.60553 0.61357 0.62705 0.64104 0.64835 0.64958 0.65923 0.67573 0.69968 0.76565 0.91739 0.93138 0.94058 0.94812 0.95270 0.96868 0.97495 0.97779 0.98581 0.99246 1.00607 1.01908 1.02161 1.02874 1.03173 1.03257 1.04823 1.05487 1.05725 1.06659 1.06963 1.08015 1.08727 1.08953 1.10722 1.12155 1.13379 1.15806 1.17724 1.20735 1.21691 1.23890 1.24721 1.26049 1.27704 1.28700 1.29530 1.29920 1.31128 1.31383 1.33001 1.34695 1.34881 1.36409 1.37015 1.37855 1.38284 1.39123 1.40155 1.40339 1.41394 1.41874 1.43467 1.43652 1.45820 1.46477 1.47623 1.49017 1.49741 1.50204 1.51676 1.53349 1.53741 1.55209 1.55890 1.57006 1.58732 1.59541 1.60929 1.62246 1.64350 1.65694 1.66532 1.68394 1.70087 1.70785 1.72425 1.74106 1.76052 1.76750 1.77304 1.80227 1.82588 1.84794 1.88415 1.96567 2.00641 2.01259 2.02322 2.03637 2.05053 2.07854 2.09658 2.14709 2.16496 2.18742 2.18950 2.22684 2.24491 2.25941 2.28334 2.29634 2.30244 2.31452 2.33354 2.36436 2.38129 2.40840 2.45059 2.46009 2.47153 2.48792 2.50373 2.52467 2.59077 2.64792 2.65938 2.67696 2.68909 2.69779 2.70150 2.72277 2.75213 2.75573 2.79254 2.82165 2.84758 2.88306 3.05243 3.05837 3.08954 3.09420 3.10668 3.11386 3.11737 3.12160 3.13500 3.14667 3.15204 3.16287 3.16571 3.17006 3.19472 3.21406 3.22412 3.27094 3.27884 3.29068 3.29856 3.31052 3.31631 3.32710 3.33627 3.36195 3.49977 3.54357 3.66201 3.66689 3.68274 3.69227 3.71662 3.73108 3.73462 3.78444 3.80363 3.80892 3.82141 3.82296 3.84196 3.84498 3.87101 3.87367 3.88504 3.88951 3.89669 3.90687 3.90914 3.91568 3.93711 3.94706 3.95633 3.97229 4.08851 4.22221 4.23951 4.35708 4.65537 4.67135 4.94246 4.95962 4.97216 4.97760 4.99581 5.00252 5.03959 5.12009 5.13426 5.30641 5.33119 5.35311 5.37142 5.39242 5.40207 5.43832 5.45584 5.55301 5.61310 5.64042 5.64612 5.65025 5.66397 5.70386 5.70883 5.74248 5.80658 6.32739 6.35527 6.38043 6.42516 6.44684 6.48080 6.55728 6.63707 6.67658 14.55212 49.84501 49.86207 49.88166 49.89901 49.90583 49.91395 49.93305 49.94538 49.95468 66.83947 66.84608 66.85195 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 0.910245 -0.465852 -0.303893 -0.458703 0.294714 0.429009 0.409819 0.469792 0.273349 0.292510 0.287557 0.313798 0.379265 0.354736 0.262099 0.346312 0.370914 0.269118 0.460723 0.432706 0.385567 0.271135 -0.812744 -0.707100 -0.582515 -0.763153 -0.665837 -0.576810 -0.593457 -0.639809 -0.643495 -0.00000 3.01057586e-01 -6.31186870e-01 -6.51919669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7652 -1.6043 -1.6570 2.4300 -67.3173 -84.7404 -83.9892 7.4842 8.5611 4.0862 11.3650 -6.0581 -5.3069 7.4842 8.5611 4.0862 49.2807 -30.8770 -22.8866 -19.4613 -37.1948 -26.0221 -10.9137 37.5477 -2.6228 -11.8932 -1879.8876 -1472.4256 -730.0890 -32.3457 86.6245 127.4391 41.9557 50.4578 17.8261 -526.2350 -472.5503 -338.7736 -0.8943 35.7720 11.7925 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9936372 8.017E-9 1.872E-5 -5.9160628,2.7417111,3.1743517,2.4807831,3.3960205,9.504985 C01 [X(B1F3H18O9)] -0.643006 0.464945 -0.5332928 0.000045988 -0.000027876 0.000044214 -0.000046975 0.000023426 -0.000034634 -0.000007211 0.000001316 0.000010290 -0.000000813 -0.000005706 -0.000019719 0.000005332 0.000009395 0.000001006 -0.000014135 -0.000017452 0.000031628 0.000004929 -0.000028732 0.000007253 0.000002544 0.000005904 -0.000007851 -0.000008168 -0.000011215 0.000002216 0.000005757 0.000015557 -0.000005048 -0.000002802 0.000012363 0.000013895 -0.000005309 -0.000013996 -0.000014012 0.000011644 -0.000019109 -0.000018674 -0.000006430 0.000023581 -0.000008123 0.000027896 -0.000024749 -0.000001675 -0.000001870 -0.000024921 0.000019162 -0.000016806 -0.000012754 -0.000023209 0.000009194 0.000001851 -0.000003173 0.000004307 0.000004482 0.000003018 0.000014547 0.000033132 0.000009742 0.000039477 -0.000032541 -0.000016871 -0.000012393 -0.000011938 -0.000001408 -0.000015297 -0.000009073 0.000014606 0.000000157 -0.000011675 -0.000008261 0.000011246 0.000012516 -0.000014072 0.000001714 0.000050391 0.000000428 -0.000001796 -0.000003753 0.000019787 -0.000015154 0.000050524 -0.000004274 -0.000011762 -0.000010120 0.000008480 -0.000010118 -0.000020120 -0.000009313 -0.000007694 0.000041292 0.000004590 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:.0553,-1.0983,1.4821;-1.0955,-.6758,.7562;-.3044,-1.8624,2.5769;.8429,-1.9154,.582;1.392,-.0912,2.5964;-1.2506,3.209,1.4056;-.3364,-2.2886,-2.535;-.543,3.1658,-.5959;-1.5056,-3.5563,-.9172;-1.0418,4.7084,.9586;-.1289,-3.0169,-.4776;-.1269,-1.8009,-4.0147;2.1523,.7476,-.8607;1.5754,1.0599,.5469;2.0344,-1.3697,-.8708;1.5994,-.9916,-2.2882;-1.0171,-.1368,-2.3518;-1.4277,.0356,-.867;.7989,2.1828,-.8675;-.6725,1.8077,-1.5389;-.4366,1.3296,2.3531;-1.9351,1.4622,2.6894;.7964,.1044,1.8652;-1.2584,3.8305,.6326;-.6173,-3.3761,-1.2402;-.0785,-1.5164,-3.0969;1.883,1.4992,-.2753;2.2805,-.8052,-1.6187;-1.4246,.4946,-1.7257;-.0772,2.6095,-1.301;-1.1389,1.9855,2.5501; Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization 9-agua-BF3/ CONF220 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:.0553,-1.0983,1.4821;-1.0955,-.6758,.7562;-.3044,-1.8624,2.577;.8429,-1.9154,.582;1.392,-.0912,2.5964;-1.2506,3.209,1.4056;-.3364,-2.2886,-2.535;-.543,3.1658,-.5959;-1.5056,-3.5563,-.9172;-1.0418,4.7084,.9586;-.1289,-3.0169,-.4776;-.1269,-1.8009,-4.0147;2.1523,.7476,-.8607;1.5754,1.0599,.5469;2.0344,-1.3697,-.8708;1.5994,-.9916,-2.2882;-1.0171,-.1368,-2.3518;-1.4277,.0356,-.867;.7989,2.1828,-.8675;-.6725,1.8077,-1.5389;-.4366,1.3296,2.3531;-1.9351,1.4622,2.6894;.7964,.1044,1.8652;-1.2584,3.8305,.6326;-.6172,-3.3761,-1.2402;-.0785,-1.5164,-3.0969;1.883,1.4992,-.2753;2.2805,-.8052,-1.6187;-1.4246,.4946,-1.7257;-.0772,2.6095,-1.301;-1.1389,1.9855,2.5501; Optimization 9-agua-BF3/ CONF220 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/CONF220/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 R35 1 1 1 1 2 4 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 18 11 15 23 24 31 25 26 24 30 25 24 25 26 27 28 23 27 28 26 28 26 29 29 27 30 29 30 23 31 31 1.4247 1.3827 1.4485 1.4637 1.8031 1.8112 1.9567 0.9631 0.9918 1.6791 1.7141 0.9893 1.5693 1.0117 0.9623 0.9612 0.9742 0.9621 0.99 1.7327 1.8049 0.9817 0.9687 1.9351 0.9731 1.8274 0.9782 0.9736 1.4118 1.0666 1.5248 1.0265 1.8054 0.9809 0.9628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 2 2 2 3 3 4 1 1 1 11 4 27 4 26 26 1 1 1 5 5 14 6 6 8 7 7 9 7 7 7 12 12 16 13 13 14 13 13 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 2 4 4 4 11 13 15 16 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 18 11 15 15 25 28 28 28 29 5 14 21 14 21 21 8 10 10 9 11 11 12 16 17 16 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 110.9274 106.8476 107.3789 108.766 112.2457 110.5398 136.4292 114.5134 129.4311 93.5523 162.0196 163.5705 152.9279 161.1556 164.2169 110.1773 117.5408 106.4118 113.2724 110.7908 97.6373 109.9464 107.8294 123.3375 121.5713 105.9782 105.6114 107.3286 101.5595 102.9338 121.5021 125.8991 94.0262 103.9335 109.1749 109.1119 99.5334 114.8908 103.9909 105.1674 115.388 107.4281 108.362 108.9061 104.959 113.4499 116.0771 104.9322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 25 24 23 2 27 29 23 24 25 24 23 2 27 29 23 6 7 8 14 18 19 20 21 6 7 8 14 18 19 20 21 31 26 30 27 29 30 30 31 31 26 30 27 29 30 30 31 7 5 1 6 6 2 5 8 7 5 1 6 6 2 5 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.5288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.2531 171.2298 178.9451 175.2575 174.4758 170.9953 176.8171 177.6955 179.7391 179.821 190.4213 169.1712 181.6687 177.9693 176.849 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 4 23 2 2 3 3 23 23 2 2 2 3 3 3 4 4 4 1 1 1 15 1 11 1 1 5 5 21 21 1 1 5 5 14 14 6 6 10 10 8 8 10 10 9 9 9 11 11 11 4 4 28 28 27 27 4 4 28 28 28 26 26 29 29 29 26 26 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 11 11 13 13 13 13 15 15 16 16 16 16 16 17 17 17 17 17 27 27 27 27 29 29 29 29 2 2 2 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 29 29 11 11 15 15 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 26 26 26 26 26 26 25 25 27 27 28 28 28 28 26 26 26 28 28 26 26 26 29 29 30 30 30 30 30 30 30 30 18 18 18 11 15 11 15 11 15 5 14 21 5 14 21 5 14 21 17 20 25 25 28 28 13 19 13 19 13 19 6 22 6 22 6 22 19 20 19 20 21 22 21 22 12 16 17 12 16 17 7 9 14 19 15 16 13 16 7 12 17 13 15 7 12 16 18 20 8 20 8 20 8 19 8 19 -165.7922 -47.389 71.2249 -39.5559 78.0346 80.2487 -162.1607 -156.0901 -38.4996 160.3326 -67.8806 40.1694 38.1661 169.9529 -81.9971 -83.4632 48.3236 156.3736 58.3237 -61.9296 95.5575 -41.1384 -38.1515 87.9527 -37.1952 76.2116 92.9884 -153.6048 -149.1255 -35.7187 -108.7358 17.284 131.1839 -102.7963 12.4369 138.4567 -45.5254 65.3907 81.8919 -167.192 19.5865 -99.902 -116.35 124.1615 -88.0587 143.5224 48.8614 155.1475 26.7285 -67.9325 8.3589 -121.8418 28.0056 -88.3172 -29.7734 80.6026 53.4343 -65.3606 -38.2888 -157.0995 65.7997 -82.8236 24.8607 46.1144 169.0366 -56.7283 -20.1765 97.9969 161.7742 46.871 50.1625 -64.7407 -176.011 -62.4937 -61.3949 52.1224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00028 0.00036 0.00044 0.00076 0.00082 0.00094 0.00123 0.00159 0.00228 0.00277 0.00311 0.00352 0.00375 0.00444 0.00496 0.00523 0.00606 0.00647 0.00708 0.00759 0.00810 0.00874 0.00908 0.00924 0.01043 0.01080 0.01166 0.01267 0.01320 0.01398 0.01450 0.01537 0.01594 0.01718 0.01735 0.01781 0.01942 0.02029 0.02143 0.02254 0.02312 0.02348 0.02380 0.02614 0.02645 0.02961 0.03159 0.03530 0.04119 0.04375 0.04702 0.05235 0.05428 0.05653 0.05762 0.05882 0.05978 0.06196 0.06373 0.06898 0.07127 0.07624 0.08013 0.09854 0.20152 0.22187 0.25133 0.26193 0.33083 0.37259 0.38109 0.38891 0.40742 0.41592 0.43318 0.45375 0.45548 0.46466 0.46684 0.48514 0.49136 0.53416 0.53794 0.53971 0.54022 0.54320 Angle between quadratic step and forces= 77.33 degrees. 1 2 3 0.00180833 0.00000596 0.00000000 0.00000847 0.00000182 0.00000182 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 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.69234 2.61294 2.73732 2.76594 3.40739 3.42260 3.69755 1.82006 1.87427 3.17310 3.23919 1.86946 2.96559 1.91191 1.81846 1.81643 1.84102 1.81806 1.87079 3.27436 3.41076 1.85510 1.83064 3.65677 1.83887 3.45329 1.84844 1.83980 2.66798 2.01553 2.88145 1.93984 3.41170 1.85372 1.81946 1.93605 1.86484 1.87411 1.89832 1.95906 1.92928 2.38114 1.99864 2.25900 1.63280 2.82778 2.85484 2.66909 2.81270 2.86612 1.92296 2.05147 1.85724 1.97698 1.93366 1.70409 1.91893 1.88198 2.15264 2.12182 1.84967 1.84327 1.87324 1.77255 1.79653 2.12061 2.19735 1.64107 1.81398 1.90546 1.90436 1.73719 2.00522 1.81498 1.83552 2.01390 1.87497 1.89127 1.90077 1.83188 1.98007 2.02593 1.83141 2.99374 2.88421 2.98852 3.12318 3.05882 3.04518 2.98443 3.08604 3.10137 3.13704 3.13847 3.32348 2.95259 3.17072 3.10615 3.08660 -2.89362 -0.82709 1.24311 -0.69038 1.36196 1.40060 -2.83024 -2.72429 -0.67194 2.79833 -1.18474 0.70109 0.66612 2.96624 -1.43112 -1.45671 0.84341 2.72923 1.01794 -1.08088 1.66779 -0.71800 -0.66587 1.53506 -0.64918 1.33014 1.62295 -2.68091 -2.60273 -0.62341 -1.89780 0.30166 2.28959 -1.79413 0.21706 2.41653 -0.79457 1.14128 1.42928 -2.91805 0.34185 -1.74362 -2.03069 2.16703 -1.53691 2.50494 0.85279 2.70783 0.46650 -1.18565 0.14589 -2.12654 0.48879 -1.54143 -0.51964 1.40678 0.93261 -1.14076 -0.66827 -2.74190 1.14842 -1.44554 0.43390 0.80485 2.95025 -0.99010 -0.35215 1.71037 2.82349 0.81805 0.87550 -1.12994 -3.07197 -1.09072 -1.07154 0.90971 0.00006 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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2.95286 3.17039 3.10626 3.08623 -2.89101 -0.82434 1.24577 -0.69055 1.36228 1.40051 -2.82984 -2.72424 -0.67140 2.79967 -1.18281 0.70178 0.66755 2.96826 -1.43034 -1.45547 0.84524 2.72983 1.01620 -1.08239 1.67751 -0.70910 -0.66833 1.53335 -0.65040 1.32905 1.62180 -2.68194 -2.60373 -0.62429 -1.89578 0.30235 2.29102 -1.79404 0.21800 2.41612 -0.79326 1.14276 1.43107 -2.91610 0.34113 -1.74333 -2.03142 2.16730 -1.53313 2.51101 0.85783 2.70896 0.46991 -1.18327 0.13371 -2.14211 0.48936 -1.54110 -0.52314 1.40394 0.93402 -1.13947 -0.67048 -2.74226 1.14677 -1.44216 0.43859 0.81007 2.95611 -0.98363 -0.35683 1.70478 2.82275 0.81732 0.87442 -1.13101 -3.07209 -1.09112 -1.07216 0.90882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.011452 0.001811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.223421e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1090.9207287645 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) -0.0335198579 0.000000 1.424723 0.000000 1.382710 2.312793 0.000000 1.448525 2.307449 2.301909 0.000000 2.010590 3.148929 2.452601 2.772532 0.000000 4.501523 3.941753 5.290200 5.596481 4.392336 0.000000 4.208104 3.742925 5.129828 3.353540 5.843605 6.825549 0.000000 4.781090 4.109921 5.950371 5.396998 4.954137 2.123311 5.792592 0.000000 3.772944 3.356403 4.064632 3.233514 5.722605 7.157446 2.364601 6.798259 0.000000 5.932491 5.388226 6.807145 6.896976 5.625058 1.578431 7.852458 2.246041 8.487505 0.000000 2.748739 2.817320 3.270144 1.811164 4.507990 6.600486 2.192405 6.197727 1.542627 7.910484 0.000000 5.544557 4.996511 6.594327 4.699329 6.995473 7.465975 1.572009 6.043953 3.817955 8.242627 3.740329 0.000000 3.646033 3.897262 4.966381 3.299671 3.637731 4.772241 4.268034 3.630839 5.648643 5.403682 4.418386 4.651618 0.000000 2.800539 3.192205 4.024233 3.064383 2.357744 3.652689 4.936237 3.198263 5.739822 4.508917 4.535919 5.647172 1.552988 0.000000 3.086604 3.595147 4.195267 1.956661 3.750844 6.077624 3.038936 5.223948 4.161202 7.053525 2.747360 3.839451 2.120557 2.850183 0.000000 4.075656 4.078012 5.296444 3.108694 4.971226 6.277854 2.343159 4.973749 4.254173 7.071581 3.219766 2.572099 2.317008 3.499631 1.530085 0.000000 4.095558 3.155349 5.270506 3.902629 5.503672 5.036540 2.264361 3.770299 3.740269 5.868131 3.549200 2.515303 3.612582 4.068883 3.609022 2.753272 0.000000 3.000594 1.803114 4.089633 3.325961 4.467890 3.907216 3.061931 3.264101 3.593078 5.031533 3.340158 3.869458 3.650168 3.473790 3.736495 3.498315 1.550153 0.000000 4.103553 3.794293 5.426336 4.347236 4.185874 3.228111 4.905408 1.685544 6.184653 3.619616 5.296178 5.160541 1.972684 1.965839 3.761148 3.568722 3.298671 3.093246 0.000000 4.254551 3.407954 5.526791 4.544979 4.996881 3.311728 4.229135 1.658428 5.463795 3.845449 4.969830 4.410146 3.092529 3.156454 4.227276 3.682310 2.135585 2.040127 1.660282 0.000000 2.625838 2.646886 3.202524 3.912025 2.328414 2.256698 6.082419 3.475642 5.975735 3.705004 5.196111 7.102466 4.167720 2.717212 4.877076 5.574512 4.962233 3.609163 3.553481 3.928386 0.000000 3.460502 3.002231 3.704676 4.854526 3.673000 2.273287 6.627166 3.953878 6.194935 3.785600 5.775352 7.672161 5.460800 4.132218 6.037515 6.579505 5.367801 3.865314 4.543732 4.426250 1.541427 0.000000 1.463674 2.327640 2.363597 2.393392 0.963136 3.747000 5.135362 4.150132 5.142129 5.039569 4.010882 6.249460 3.111700 1.804899 3.345355 4.369983 4.596740 3.523695 3.433296 4.080071 1.805395 3.159716 0.000000 5.171042 4.510880 6.090875 6.118258 5.124485 0.991822 6.951786 1.569322 7.551589 0.961213 7.028134 7.388478 4.833949 3.964061 6.335953 6.320637 4.970313 4.083902 3.032812 3.024908 3.144820 3.208823 4.430008 0.000000 3.612744 3.392024 4.118214 2.754281 5.435710 7.124944 1.714103 6.574014 0.962290 8.388898 0.974228 3.227977 4.981931 5.261162 3.345712 3.420160 3.448024 3.526483 5.748531 5.192751 5.923523 6.370851 4.873979 7.473487 0.000000 4.600065 4.072746 5.688911 3.813531 6.050401 6.631400 0.989273 5.328591 3.308955 7.491503 3.019144 0.962075 3.886245 4.759239 3.072705 1.935078 1.827404 3.033422 4.407225 3.718881 6.158811 6.767604 5.292921 6.624970 2.682629 0.000000 3.629858 3.829617 4.921417 3.671032 3.319208 3.945670 4.937588 2.960783 6.119839 4.513953 4.948088 5.377096 0.989980 0.981674 2.933901 3.215013 3.924118 3.667837 1.411833 2.867512 3.509715 4.834082 2.776318 4.015927 5.563341 4.571924 0.000000 3.827873 4.129657 5.040131 2.853520 4.366509 6.142378 3.144578 4.978727 4.732342 6.933949 3.463914 3.539446 1.732716 2.943791 0.968734 0.973090 3.443567 3.875934 3.418685 3.943892 5.264556 6.439862 3.894553 6.251540 3.892255 2.873253 2.696849 0.000000 3.875194 2.763591 5.032126 4.034238 5.191965 4.147652 3.096043 3.031375 4.131490 5.010788 3.945514 3.491822 3.688757 3.805859 4.021347 3.416102 0.978154 0.973583 2.920726 1.524796 4.279015 4.548567 4.240209 4.088672 3.983671 2.781434 3.748769 3.927953 0.000000 4.637932 4.007686 5.923440 4.986676 4.964030 3.010239 5.057812 1.011738 6.340638 3.231319 5.686532 5.178594 2.937917 2.923544 4.525213 4.093096 3.086978 2.938833 1.066571 1.026518 3.888405 4.548679 4.130759 2.573855 6.010193 4.499772 2.475326 4.161718 2.543359 0.000000 3.475087 3.209770 3.937401 4.797708 3.274167 1.679133 6.691120 3.412611 6.547354 3.155373 5.933895 7.645762 4.898801 3.498139 5.747180 6.306409 5.343030 3.944908 3.933778 4.119374 0.980945 0.962815 2.784429 2.663649 6.586755 6.728807 4.165526 6.071210 4.537269 4.043196 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:-.3958,1.7857,.1483;-.1322,1.0356,-1.0339;-.5801,3.124,-.1467;-1.6212,1.2603,.7145;.7559,2.2689,1.724;3.6513,-.0081,-.6686;-3.0446,-1.3116,-.8997;2.6851,-1.8497,-.2403;-3.3419,.7711,-1.9792;4.7849,-1.0607,-.3549;-2.8925,.8396,-.505;-3.2425,-2.8697,-.8341;-.0193,-1.2642,2.1105;.9262,-.0823,1.7626;-1.9094,-.37,1.7574;-2.0798,-1.7783,1.184;-.928,-2.0056,-1.3064;-.1028,-.7071,-1.4959;1.4803,-1.7778,.9363;1.0989,-2.1181,-.6434;2.2203,1.5826,.0489;2.711,1.9399,-1.3679;.7265,1.5693,1.0627;3.896,-.9684,-.709;-3.4505,.3383,-1.1266;-2.6196,-2.1644,-.6337;.9377,-1.0333,2.0061;-1.7454,-1.3021,1.9639;-.0409,-1.6769,-1.555;1.8241,-2.2856,.0636;3.0004,1.5348,-.5438; 0.5393472 0.4005959 0.3090389 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99363720247 -1012.99363720 1 1.009882605232e+03 -4.583663632730e+03 1.469900181389e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.67% 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= 4.43D+01 9.41D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.66D+00 1.90D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.07D-02 1.57D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.77D-04 1.06D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.79D-07 4.09D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.41D-10 1.18D-06. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.71D-13 3.21D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.78D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.222 0.326 94.005 0.261 0.238 85.491 111.572 0.189 112.297 0.605 0.360 106.578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9513.400S Wed Mar 13 09:02:26 2024 -24.65607 -24.65407 -24.63614 -19.18168 -19.15904 -19.15190 -19.15171 -19.14452 -19.14343 -19.14266 -19.14001 -19.12999 -6.86359 -1.20527 -1.16473 -1.15647 -1.08999 -1.05330 -1.04487 -1.03877 -1.03791 -1.03178 -1.02679 -1.02159 -1.01437 -0.59514 -0.59086 -0.58224 -0.57719 -0.56829 -0.56306 -0.55844 -0.55522 -0.54949 -0.54569 -0.52794 -0.50784 -0.50149 -0.46544 -0.45629 -0.45296 -0.43262 -0.42875 -0.42240 -0.41987 -0.41623 -0.40792 -0.40442 -0.39556 -0.39262 -0.38751 -0.37302 -0.36723 -0.35498 -0.35131 -0.34630 -0.34457 -0.34220 -0.34069 -0.33755 -0.32349 -0.02146 -0.00460 0.01271 0.01835 0.03295 0.04919 0.06236 0.06409 0.08009 0.09388 0.10121 0.10537 0.10859 0.11217 0.11917 0.12849 0.13187 0.13746 0.14064 0.14907 0.15468 0.15750 0.16501 0.16642 0.17146 0.17809 0.18360 0.18796 0.19909 0.20202 0.21019 0.21393 0.21850 0.22222 0.22675 0.23078 0.23574 0.23840 0.24629 0.24817 0.25039 0.25439 0.26006 0.26436 0.26781 0.27329 0.27804 0.27979 0.28834 0.29302 0.30305 0.30387 0.30758 0.31708 0.32043 0.32903 0.33869 0.33989 0.35147 0.35821 0.36344 0.37438 0.38693 0.40658 0.42060 0.42583 0.44438 0.44864 0.45287 0.47480 0.48154 0.48714 0.49636 0.50885 0.51568 0.52041 0.52482 0.53059 0.54516 0.55046 0.55605 0.56131 0.56911 0.58605 0.59590 0.59942 0.60553 0.61357 0.62705 0.64104 0.64835 0.64958 0.65923 0.67573 0.69968 0.76565 0.91739 0.93138 0.94058 0.94812 0.95270 0.96868 0.97495 0.97779 0.98581 0.99246 1.00607 1.01908 1.02161 1.02874 1.03173 1.03257 1.04823 1.05487 1.05725 1.06659 1.06963 1.08015 1.08727 1.08953 1.10722 1.12155 1.13379 1.15806 1.17724 1.20735 1.21691 1.23890 1.24721 1.26049 1.27704 1.28700 1.29530 1.29920 1.31128 1.31383 1.33001 1.34695 1.34881 1.36409 1.37015 1.37855 1.38284 1.39123 1.40155 1.40339 1.41394 1.41874 1.43467 1.43652 1.45820 1.46477 1.47623 1.49017 1.49741 1.50204 1.51676 1.53349 1.53741 1.55209 1.55890 1.57006 1.58732 1.59541 1.60929 1.62246 1.64350 1.65694 1.66532 1.68394 1.70087 1.70785 1.72425 1.74106 1.76052 1.76750 1.77304 1.80227 1.82588 1.84794 1.88415 1.96567 2.00641 2.01259 2.02322 2.03637 2.05053 2.07854 2.09658 2.14709 2.16496 2.18742 2.18950 2.22684 2.24491 2.25941 2.28334 2.29634 2.30244 2.31452 2.33354 2.36436 2.38129 2.40840 2.45059 2.46009 2.47153 2.48792 2.50373 2.52467 2.59077 2.64792 2.65938 2.67696 2.68909 2.69779 2.70150 2.72277 2.75213 2.75573 2.79254 2.82165 2.84758 2.88306 3.05243 3.05837 3.08954 3.09420 3.10668 3.11386 3.11737 3.12160 3.13500 3.14667 3.15204 3.16287 3.16571 3.17006 3.19472 3.21406 3.22412 3.27094 3.27884 3.29068 3.29856 3.31052 3.31631 3.32710 3.33627 3.36195 3.49977 3.54357 3.66201 3.66689 3.68274 3.69227 3.71662 3.73108 3.73462 3.78444 3.80363 3.80892 3.82141 3.82296 3.84196 3.84498 3.87101 3.87367 3.88504 3.88951 3.89669 3.90687 3.90914 3.91568 3.93711 3.94706 3.95633 3.97229 4.08851 4.22221 4.23951 4.35708 4.65537 4.67134 4.94246 4.95962 4.97216 4.97760 4.99581 5.00252 5.03959 5.12009 5.13426 5.30641 5.33119 5.35311 5.37142 5.39242 5.40207 5.43832 5.45584 5.55301 5.61310 5.64042 5.64612 5.65025 5.66397 5.70386 5.70883 5.74248 5.80658 6.32739 6.35527 6.38043 6.42516 6.44684 6.48080 6.55728 6.63707 6.67658 14.55212 49.84501 49.86207 49.88166 49.89901 49.90583 49.91395 49.93305 49.94538 49.95468 66.83947 66.84608 66.85195 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 0.910244 -0.465852 -0.303893 -0.458703 0.294714 0.429009 0.409819 0.469792 0.273349 0.292510 0.287557 0.313798 0.379265 0.354736 0.262099 0.346312 0.370914 0.269118 0.460723 0.432706 0.385567 0.271135 -0.812743 -0.707100 -0.582515 -0.763153 -0.665838 -0.576810 -0.593457 -0.639809 -0.643495 -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 0.910244 -0.465852 -0.303893 -0.458703 -0.518029 0.014419 -0.021609 -0.039536 0.068163 0.031602 0.046575 0.723412 0.013207 -0.00000 3.01058275e-01 -6.31187651e-01 -6.51919592e-01 1.00222266e+02 3.25711140e-01 9.40045445e+01 2.61206880e-01 2.37992587e-01 8.54908975e+01 -4.3591 -2.7659 -0.0001 0.0004 0.0007 3.6759 23.7404 37.8872 47.5077 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 23.7231 37.8861 47.5048 50.1265 62.2380 64.3888 68.3329 75.8336 79.2609 98.4198 109.4024 136.7898 151.9197 162.7364 173.4769 192.0223 201.5866 215.6891 243.4390 248.1599 258.7331 271.7220 274.8344 307.8417 314.2903 330.5694 340.3351 355.4462 363.8254 389.3140 425.5593 430.8258 435.2954 456.3800 482.6405 490.9191 508.2018 521.5381 534.5946 570.5129 589.4609 634.9718 666.5906 678.0528 711.6136 740.7311 741.9527 771.9136 803.2586 858.4654 918.1169 927.4902 948.1686 972.1144 1009.2577 1050.2079 1073.5474 1086.3229 1202.6412 1456.9184 1640.5921 1644.8082 1662.6003 1681.6761 1698.3105 1715.0026 1736.8579 1755.4941 1808.0372 2079.2188 2708.6902 2977.1246 3298.6647 3337.7720 3351.6287 3485.9220 3527.8025 3566.8036 3650.9941 3665.2260 3680.0143 3772.7769 3853.1309 3869.0982 3878.0752 3880.0354 3888.2477 6.1830 4.9884 7.6123 6.0812 7.1303 6.0895 6.8852 6.5221 5.8534 6.2941 6.8775 6.6267 5.8808 6.0286 5.3837 6.5383 6.5781 4.6821 1.2630 1.1336 3.9806 4.1895 5.5598 1.2453 1.2577 3.3223 3.9170 7.4821 4.9403 1.0692 1.9102 1.3804 2.0276 1.3515 1.9517 1.3740 4.6635 4.9245 1.1355 1.1537 1.0923 1.0710 1.0596 1.0625 1.1176 6.2920 1.1058 1.1522 1.0458 1.0974 1.7334 1.1750 1.5267 1.1920 2.3891 1.2090 2.6062 1.0492 2.2855 1.0818 1.0769 1.0773 1.0735 1.0744 1.0727 1.0694 1.0548 1.0377 1.0489 1.1325 1.0897 1.0528 1.0661 1.0666 1.0670 1.0632 1.0632 1.0593 1.0583 1.0564 1.0682 1.0726 1.0653 1.0671 1.0670 1.0701 1.0669 0.0021 0.0042 0.0101 0.0090 0.0163 0.0149 0.0189 0.0221 0.0217 0.0359 0.0485 0.0731 0.0800 0.0941 0.0955 0.1420 0.1575 0.1283 0.0441 0.0411 0.1570 0.1822 0.2474 0.0695 0.0732 0.2139 0.2673 0.5570 0.3853 0.0955 0.2038 0.1510 0.2264 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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/ CONF220 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 1090.9207287645 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) -0.0335198579 0.000000 1.424723 0.000000 1.382710 2.312793 0.000000 1.448525 2.307449 2.301909 0.000000 2.010590 3.148929 2.452601 2.772532 0.000000 4.501523 3.941753 5.290200 5.596481 4.392336 0.000000 4.208104 3.742925 5.129828 3.353540 5.843605 6.825549 0.000000 4.781090 4.109921 5.950371 5.396998 4.954137 2.123311 5.792592 0.000000 3.772944 3.356403 4.064632 3.233514 5.722605 7.157446 2.364601 6.798259 0.000000 5.932491 5.388226 6.807145 6.896976 5.625058 1.578431 7.852458 2.246041 8.487505 0.000000 2.748739 2.817320 3.270144 1.811164 4.507990 6.600486 2.192405 6.197727 1.542627 7.910484 0.000000 5.544557 4.996511 6.594327 4.699329 6.995473 7.465975 1.572009 6.043953 3.817955 8.242627 3.740329 0.000000 3.646033 3.897262 4.966381 3.299671 3.637731 4.772241 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1.714103 6.574014 0.962290 8.388898 0.974228 3.227977 4.981931 5.261162 3.345712 3.420160 3.448024 3.526483 5.748531 5.192751 5.923523 6.370851 4.873979 7.473487 0.000000 4.600065 4.072746 5.688911 3.813531 6.050401 6.631400 0.989273 5.328591 3.308955 7.491503 3.019144 0.962075 3.886245 4.759239 3.072705 1.935078 1.827404 3.033422 4.407225 3.718881 6.158811 6.767604 5.292921 6.624970 2.682629 0.000000 3.629858 3.829617 4.921417 3.671032 3.319208 3.945670 4.937588 2.960783 6.119839 4.513953 4.948088 5.377096 0.989980 0.981674 2.933901 3.215013 3.924118 3.667837 1.411833 2.867512 3.509715 4.834082 2.776318 4.015927 5.563341 4.571924 0.000000 3.827873 4.129657 5.040131 2.853520 4.366509 6.142378 3.144578 4.978727 4.732342 6.933949 3.463914 3.539446 1.732716 2.943791 0.968734 0.973090 3.443567 3.875934 3.418685 3.943892 5.264556 6.439862 3.894553 6.251540 3.892255 2.873253 2.696849 0.000000 3.875194 2.763591 5.032126 4.034238 5.191965 4.147652 3.096043 3.031375 4.131490 5.010788 3.945514 3.491822 3.688757 3.805859 4.021347 3.416102 0.978154 0.973583 2.920726 1.524796 4.279015 4.548567 4.240209 4.088672 3.983671 2.781434 3.748769 3.927953 0.000000 4.637932 4.007686 5.923440 4.986676 4.964030 3.010239 5.057812 1.011738 6.340638 3.231319 5.686532 5.178594 2.937917 2.923544 4.525213 4.093096 3.086978 2.938833 1.066571 1.026518 3.888405 4.548679 4.130759 2.573855 6.010193 4.499772 2.475326 4.161718 2.543359 0.000000 3.475087 3.209770 3.937401 4.797708 3.274167 1.679133 6.691120 3.412611 6.547354 3.155373 5.933895 7.645762 4.898801 3.498139 5.747180 6.306409 5.343030 3.944908 3.933778 4.119374 0.980945 0.962815 2.784429 2.663649 6.586755 6.728807 4.165526 6.071210 4.537269 4.043196 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:-.3958,1.7857,.1483;-.1322,1.0356,-1.0339;-.5801,3.124,-.1467;-1.6212,1.2603,.7145;.7559,2.2689,1.724;3.6513,-.0081,-.6686;-3.0446,-1.3116,-.8997;2.6851,-1.8497,-.2403;-3.3419,.7711,-1.9792;4.7849,-1.0607,-.3549;-2.8925,.8396,-.505;-3.2425,-2.8697,-.8341;-.0193,-1.2642,2.1105;.9262,-.0823,1.7626;-1.9094,-.37,1.7574;-2.0798,-1.7783,1.184;-.928,-2.0056,-1.3064;-.1028,-.7071,-1.4959;1.4803,-1.7778,.9363;1.0989,-2.1181,-.6434;2.2203,1.5826,.0489;2.711,1.9399,-1.3679;.7265,1.5693,1.0627;3.896,-.9684,-.709;-3.4505,.3383,-1.1266;-2.6196,-2.1644,-.6337;.9377,-1.0333,2.0061;-1.7454,-1.3021,1.9639;-.0409,-1.6769,-1.555;1.8241,-2.2856,.0636;3.0004,1.5348,-.5438; 0.5393472 0.4005959 0.3090389 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99363720249 -1012.99363720 1 1.009882609426e+03 -4.583663637355e+03 1.469900181820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.910245 -0.465852 -0.303893 -0.458703 0.294714 0.429009 0.409819 0.469792 0.273349 0.292510 0.287557 0.313798 0.379265 0.354736 0.262099 0.346312 0.370914 0.269118 0.460723 0.432706 0.385567 0.271135 -0.812744 -0.707099 -0.582515 -0.763153 -0.665837 -0.576810 -0.593457 -0.639810 -0.643495 -0.00000 0.7652 -1.6043 -1.6570 2.4300 -67.3173 -84.7404 -83.9892 7.4842 8.5611 4.0862 11.3650 -6.0581 -5.3069 7.4842 8.5611 4.0862 49.2807 -30.8770 -22.8866 -19.4613 -37.1948 -26.0221 -10.9137 37.5477 -2.6228 -11.8932 -1879.8876 -1472.4255 -730.0890 -32.3457 86.6245 127.4391 41.9557 50.4578 17.8261 -526.2349 -472.5503 -338.7736 -0.8943 35.7720 11.7925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF220 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9936372 RMSD=3.335e-09 Dipole=-0.6430061,0.464945,-0.5332931 Quadrupole=-5.9160626,2.7417106,3.1743521,2.4807838,3.396021,9.5049857 PG=C01 [X(B1F3H18O9)] 0 0.0552817436 -1.098256786 1.4821393857 0 -1.0955078155 -0.6757926589 0.7561618566 0 -0.3044480347 -1.8623712603 2.5769496022 0 0.8428719702 -1.9154254929 0.5820489911 0 1.3919633833 -0.0911965159 2.5964028887 0 -1.2506075028 3.2090038648 1.405558495 0 -0.3364144532 -2.2886384508 -2.535037323 0 -0.5430449477 3.1658340164 -0.5959261259 0 -1.5056434633 -3.556257329 -0.9172040516 0 -1.0417879084 4.7083606365 0.9586056997 0 -0.1288656599 -3.0169055965 -0.4775657204 0 -0.1269053678 -1.8008728129 -4.0147004442 0 2.1523308281 0.7476008322 -0.8606692817 0 1.5753992771 1.0599089154 0.54694816 0 2.0344418165 -1.3696521002 -0.8708154277 0 1.5993614634 -0.9916287128 -2.2881949435 0 -1.0170673253 -0.1367854625 -2.3518191471 0 -1.4277219155 0.035625603 -0.8670254798 0 0.7989200597 2.1827711178 -0.8675417945 0 -0.6725307144 1.807740485 -1.5388993852 0 -0.4366164568 1.3295873385 2.353134409 0 -1.9350621131 1.4622465663 2.6893785895 0 0.7963812415 0.1043979506 1.8652007067 0 -1.258421088 3.8304508339 0.6326072055 0 -0.6172503488 -3.3761156479 -1.2401723447 0 -0.0784704499 -1.5163685017 -3.0969317931 0 1.8830029579 1.4991820578 -0.2753069003 0 2.2804883903 -0.8052259392 -1.6186988673 0 -1.424636971 0.4945521045 -1.7256524321 0 -0.0772370084 2.6094596604 -1.3009685353 0 -1.138924587 1.9854922846 2.5501250076 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:.0553,-1.0983,1.4821;-1.0955,-.6758,.7562;-.3044,-1.8624,2.577;.8429,-1.9154,.582;1.392,-.0912,2.5964;-1.2506,3.209,1.4056;-.3364,-2.2886,-2.535;-.543,3.1658,-.5959;-1.5056,-3.5563,-.9172;-1.0418,4.7084,.9586;-.1289,-3.0169,-.4776;-.1269,-1.8009,-4.0147;2.1523,.7476,-.8607;1.5754,1.0599,.5469;2.0344,-1.3697,-.8708;1.5994,-.9916,-2.2882;-1.0171,-.1368,-2.3518;-1.4277,.0356,-.867;.7989,2.1828,-.8675;-.6725,1.8077,-1.5389;-.4366,1.3296,2.3531;-1.9351,1.4622,2.6894;.7964,.1044,1.8652;-1.2584,3.8305,.6326;-.6172,-3.3761,-1.2402;-.0785,-1.5164,-3.0969;1.883,1.4992,-.2753;2.2805,-.8052,-1.6187;-1.4246,.4946,-1.7257;-.0772,2.6095,-1.301;-1.1389,1.9855,2.5501; 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/ CONF220 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 1090.9207287645 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) -0.0335198579 0.000000 1.424723 0.000000 1.382710 2.312793 0.000000 1.448525 2.307449 2.301909 0.000000 2.010590 3.148929 2.452601 2.772532 0.000000 4.501523 3.941753 5.290200 5.596481 4.392336 0.000000 4.208104 3.742925 5.129828 3.353540 5.843605 6.825549 0.000000 4.781090 4.109921 5.950371 5.396998 4.954137 2.123311 5.792592 0.000000 3.772944 3.356403 4.064632 3.233514 5.722605 7.157446 2.364601 6.798259 0.000000 5.932491 5.388226 6.807145 6.896976 5.625058 1.578431 7.852458 2.246041 8.487505 0.000000 2.748739 2.817320 3.270144 1.811164 4.507990 6.600486 2.192405 6.197727 1.542627 7.910484 0.000000 5.544557 4.996511 6.594327 4.699329 6.995473 7.465975 1.572009 6.043953 3.817955 8.242627 3.740329 0.000000 3.646033 3.897262 4.966381 3.299671 3.637731 4.772241 4.268034 3.630839 5.648643 5.403682 4.418386 4.651618 0.000000 2.800539 3.192205 4.024233 3.064383 2.357744 3.652689 4.936237 3.198263 5.739822 4.508917 4.535919 5.647172 1.552988 0.000000 3.086604 3.595147 4.195267 1.956661 3.750844 6.077624 3.038936 5.223948 4.161202 7.053525 2.747360 3.839451 2.120557 2.850183 0.000000 4.075656 4.078012 5.296444 3.108694 4.971226 6.277854 2.343159 4.973749 4.254173 7.071581 3.219766 2.572099 2.317008 3.499631 1.530085 0.000000 4.095558 3.155349 5.270506 3.902629 5.503672 5.036540 2.264361 3.770299 3.740269 5.868131 3.549200 2.515303 3.612582 4.068883 3.609022 2.753272 0.000000 3.000594 1.803114 4.089633 3.325961 4.467890 3.907216 3.061931 3.264101 3.593078 5.031533 3.340158 3.869458 3.650168 3.473790 3.736495 3.498315 1.550153 0.000000 4.103553 3.794293 5.426336 4.347236 4.185874 3.228111 4.905408 1.685544 6.184653 3.619616 5.296178 5.160541 1.972684 1.965839 3.761148 3.568722 3.298671 3.093246 0.000000 4.254551 3.407954 5.526791 4.544979 4.996881 3.311728 4.229135 1.658428 5.463795 3.845449 4.969830 4.410146 3.092529 3.156454 4.227276 3.682310 2.135585 2.040127 1.660282 0.000000 2.625838 2.646886 3.202524 3.912025 2.328414 2.256698 6.082419 3.475642 5.975735 3.705004 5.196111 7.102466 4.167720 2.717212 4.877076 5.574512 4.962233 3.609163 3.553481 3.928386 0.000000 3.460502 3.002231 3.704676 4.854526 3.673000 2.273287 6.627166 3.953878 6.194935 3.785600 5.775352 7.672161 5.460800 4.132218 6.037515 6.579505 5.367801 3.865314 4.543732 4.426250 1.541427 0.000000 1.463674 2.327640 2.363597 2.393392 0.963136 3.747000 5.135362 4.150132 5.142129 5.039569 4.010882 6.249460 3.111700 1.804899 3.345355 4.369983 4.596740 3.523695 3.433296 4.080071 1.805395 3.159716 0.000000 5.171042 4.510880 6.090875 6.118258 5.124485 0.991822 6.951786 1.569322 7.551589 0.961213 7.028134 7.388478 4.833949 3.964061 6.335953 6.320637 4.970313 4.083902 3.032812 3.024908 3.144820 3.208823 4.430008 0.000000 3.612744 3.392024 4.118214 2.754281 5.435710 7.124944 1.714103 6.574014 0.962290 8.388898 0.974228 3.227977 4.981931 5.261162 3.345712 3.420160 3.448024 3.526483 5.748531 5.192751 5.923523 6.370851 4.873979 7.473487 0.000000 4.600065 4.072746 5.688911 3.813531 6.050401 6.631400 0.989273 5.328591 3.308955 7.491503 3.019144 0.962075 3.886245 4.759239 3.072705 1.935078 1.827404 3.033422 4.407225 3.718881 6.158811 6.767604 5.292921 6.624970 2.682629 0.000000 3.629858 3.829617 4.921417 3.671032 3.319208 3.945670 4.937588 2.960783 6.119839 4.513953 4.948088 5.377096 0.989980 0.981674 2.933901 3.215013 3.924118 3.667837 1.411833 2.867512 3.509715 4.834082 2.776318 4.015927 5.563341 4.571924 0.000000 3.827873 4.129657 5.040131 2.853520 4.366509 6.142378 3.144578 4.978727 4.732342 6.933949 3.463914 3.539446 1.732716 2.943791 0.968734 0.973090 3.443567 3.875934 3.418685 3.943892 5.264556 6.439862 3.894553 6.251540 3.892255 2.873253 2.696849 0.000000 3.875194 2.763591 5.032126 4.034238 5.191965 4.147652 3.096043 3.031375 4.131490 5.010788 3.945514 3.491822 3.688757 3.805859 4.021347 3.416102 0.978154 0.973583 2.920726 1.524796 4.279015 4.548567 4.240209 4.088672 3.983671 2.781434 3.748769 3.927953 0.000000 4.637932 4.007686 5.923440 4.986676 4.964030 3.010239 5.057812 1.011738 6.340638 3.231319 5.686532 5.178594 2.937917 2.923544 4.525213 4.093096 3.086978 2.938833 1.066571 1.026518 3.888405 4.548679 4.130759 2.573855 6.010193 4.499772 2.475326 4.161718 2.543359 0.000000 3.475087 3.209770 3.937401 4.797708 3.274167 1.679133 6.691120 3.412611 6.547354 3.155373 5.933895 7.645762 4.898801 3.498139 5.747180 6.306409 5.343030 3.944908 3.933778 4.119374 0.980945 0.962815 2.784429 2.663649 6.586755 6.728807 4.165526 6.071210 4.537269 4.043196 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:-.3958,1.7857,.1483;-.1322,1.0356,-1.0339;-.5801,3.124,-.1467;-1.6212,1.2603,.7145;.7559,2.2689,1.724;3.6513,-.0081,-.6686;-3.0446,-1.3116,-.8997;2.6851,-1.8497,-.2403;-3.3419,.7711,-1.9792;4.7849,-1.0607,-.3549;-2.8925,.8396,-.505;-3.2425,-2.8697,-.8341;-.0193,-1.2642,2.1105;.9262,-.0823,1.7626;-1.9094,-.37,1.7574;-2.0798,-1.7783,1.184;-.928,-2.0056,-1.3064;-.1028,-.7071,-1.4959;1.4803,-1.7778,.9363;1.0989,-2.1181,-.6434;2.2203,1.5826,.0489;2.711,1.9399,-1.3679;.7265,1.5693,1.0627;3.896,-.9684,-.709;-3.4505,.3383,-1.1266;-2.6196,-2.1644,-.6337;.9377,-1.0333,2.0061;-1.7454,-1.3021,1.9639;-.0409,-1.6769,-1.555;1.8241,-2.2856,.0636;3.0004,1.5348,-.5438; 0.5393472 0.4005959 0.3090389 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99363720249 -1012.99363720 1 1.009882609426e+03 -4.583663637355e+03 1.469900181820e+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. PT4211.500S Wed Mar 13 09:12:39 2024 -24.65607 -24.65407 -24.63614 -19.18168 -19.15904 -19.15190 -19.15171 -19.14452 -19.14343 -19.14266 -19.14001 -19.12999 -6.86359 -1.20527 -1.16473 -1.15647 -1.08999 -1.05330 -1.04487 -1.03877 -1.03791 -1.03178 -1.02679 -1.02159 -1.01437 -0.59514 -0.59086 -0.58224 -0.57719 -0.56829 -0.56306 -0.55844 -0.55522 -0.54949 -0.54569 -0.52794 -0.50784 -0.50149 -0.46544 -0.45629 -0.45296 -0.43262 -0.42875 -0.42240 -0.41987 -0.41623 -0.40792 -0.40442 -0.39556 -0.39262 -0.38751 -0.37302 -0.36723 -0.35498 -0.35131 -0.34629 -0.34457 -0.34220 -0.34069 -0.33755 -0.32349 -0.02146 -0.00460 0.01271 0.01835 0.03295 0.04919 0.06236 0.06409 0.08009 0.09388 0.10121 0.10537 0.10859 0.11217 0.11917 0.12849 0.13187 0.13746 0.14064 0.14907 0.15468 0.15750 0.16501 0.16642 0.17146 0.17809 0.18360 0.18796 0.19909 0.20202 0.21019 0.21393 0.21850 0.22222 0.22675 0.23078 0.23574 0.23840 0.24629 0.24817 0.25039 0.25439 0.26006 0.26436 0.26781 0.27329 0.27804 0.27979 0.28834 0.29302 0.30305 0.30387 0.30758 0.31708 0.32043 0.32903 0.33869 0.33989 0.35147 0.35821 0.36344 0.37438 0.38693 0.40658 0.42060 0.42583 0.44438 0.44864 0.45287 0.47480 0.48154 0.48714 0.49636 0.50885 0.51568 0.52041 0.52482 0.53059 0.54516 0.55046 0.55605 0.56131 0.56911 0.58605 0.59590 0.59942 0.60553 0.61357 0.62705 0.64104 0.64835 0.64958 0.65923 0.67573 0.69968 0.76565 0.91739 0.93138 0.94058 0.94812 0.95270 0.96868 0.97495 0.97779 0.98581 0.99246 1.00607 1.01908 1.02161 1.02874 1.03173 1.03257 1.04823 1.05487 1.05725 1.06659 1.06963 1.08015 1.08727 1.08953 1.10722 1.12155 1.13379 1.15806 1.17724 1.20735 1.21691 1.23890 1.24721 1.26049 1.27704 1.28700 1.29530 1.29920 1.31128 1.31383 1.33001 1.34695 1.34881 1.36409 1.37015 1.37855 1.38284 1.39123 1.40155 1.40339 1.41394 1.41874 1.43467 1.43652 1.45820 1.46477 1.47623 1.49017 1.49741 1.50204 1.51676 1.53349 1.53741 1.55209 1.55890 1.57006 1.58732 1.59541 1.60929 1.62246 1.64350 1.65694 1.66532 1.68394 1.70087 1.70785 1.72425 1.74106 1.76052 1.76750 1.77304 1.80227 1.82588 1.84794 1.88415 1.96567 2.00641 2.01259 2.02322 2.03637 2.05053 2.07854 2.09658 2.14709 2.16496 2.18742 2.18950 2.22684 2.24491 2.25941 2.28334 2.29634 2.30244 2.31452 2.33354 2.36436 2.38129 2.40840 2.45059 2.46009 2.47153 2.48792 2.50373 2.52467 2.59077 2.64792 2.65938 2.67696 2.68909 2.69779 2.70150 2.72277 2.75213 2.75573 2.79254 2.82165 2.84758 2.88306 3.05243 3.05837 3.08954 3.09420 3.10668 3.11386 3.11737 3.12160 3.13500 3.14667 3.15204 3.16287 3.16571 3.17006 3.19472 3.21406 3.22412 3.27094 3.27884 3.29068 3.29856 3.31052 3.31631 3.32710 3.33627 3.36195 3.49977 3.54357 3.66201 3.66689 3.68274 3.69227 3.71662 3.73108 3.73462 3.78444 3.80363 3.80892 3.82141 3.82296 3.84196 3.84498 3.87101 3.87367 3.88504 3.88951 3.89669 3.90687 3.90914 3.91568 3.93711 3.94706 3.95633 3.97229 4.08851 4.22221 4.23951 4.35708 4.65537 4.67135 4.94246 4.95962 4.97216 4.97760 4.99581 5.00252 5.03959 5.12009 5.13426 5.30641 5.33119 5.35311 5.37142 5.39242 5.40207 5.43832 5.45584 5.55301 5.61310 5.64042 5.64612 5.65025 5.66397 5.70386 5.70883 5.74248 5.80658 6.32739 6.35527 6.38043 6.42516 6.44684 6.48080 6.55728 6.63707 6.67658 14.55212 49.84501 49.86207 49.88166 49.89901 49.90583 49.91395 49.93305 49.94538 49.95468 66.83947 66.84608 66.85195 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 0.910245 -0.465852 -0.303893 -0.458703 0.294714 0.429009 0.409819 0.469792 0.273349 0.292510 0.287557 0.313798 0.379265 0.354736 0.262099 0.346312 0.370914 0.269118 0.460723 0.432706 0.385567 0.271135 -0.812744 -0.707099 -0.582515 -0.763153 -0.665837 -0.576810 -0.593457 -0.639810 -0.643495 -0.00000 0.7652 -1.6043 -1.6570 2.4300 -67.3173 -84.7404 -83.9892 7.4842 8.5611 4.0862 11.3650 -6.0581 -5.3069 7.4842 8.5611 4.0862 49.2807 -30.8770 -22.8866 -19.4613 -37.1948 -26.0221 -10.9137 37.5477 -2.6228 -11.8932 -1879.8876 -1472.4255 -730.0890 -32.3457 86.6245 127.4391 41.9557 50.4578 17.8261 -526.2349 -472.5503 -338.7736 -0.8943 35.7720 11.7925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF220 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9936372 RMSD=3.336e-09 Dipole=-0.6430061,0.464945,-0.5332931 Quadrupole=-5.9160626,2.7417106,3.1743521,2.4807838,3.396021,9.5049857 PG=C01 [X(B1F3H18O9)] 0 0.0552817436 -1.098256786 1.4821393857 0 -1.0955078155 -0.6757926589 0.7561618566 0 -0.3044480347 -1.8623712603 2.5769496022 0 0.8428719702 -1.9154254929 0.5820489911 0 1.3919633833 -0.0911965159 2.5964028887 0 -1.2506075028 3.2090038648 1.405558495 0 -0.3364144532 -2.2886384508 -2.535037323 0 -0.5430449477 3.1658340164 -0.5959261259 0 -1.5056434633 -3.556257329 -0.9172040516 0 -1.0417879084 4.7083606365 0.9586056997 0 -0.1288656599 -3.0169055965 -0.4775657204 0 -0.1269053678 -1.8008728129 -4.0147004442 0 2.1523308281 0.7476008322 -0.8606692817 0 1.5753992771 1.0599089154 0.54694816 0 2.0344418165 -1.3696521002 -0.8708154277 0 1.5993614634 -0.9916287128 -2.2881949435 0 -1.0170673253 -0.1367854625 -2.3518191471 0 -1.4277219155 0.035625603 -0.8670254798 0 0.7989200597 2.1827711178 -0.8675417945 0 -0.6725307144 1.807740485 -1.5388993852 0 -0.4366164568 1.3295873385 2.353134409 0 -1.9350621131 1.4622465663 2.6893785895 0 0.7963812415 0.1043979506 1.8652007067 0 -1.258421088 3.8304508339 0.6326072055 0 -0.6172503488 -3.3761156479 -1.2401723447 0 -0.0784704499 -1.5163685017 -3.0969317931 0 1.8830029579 1.4991820578 -0.2753069003 0 2.2804883903 -0.8052259392 -1.6186988673 0 -1.424636971 0.4945521045 -1.7256524321 0 -0.0772370084 2.6094596604 -1.3009685353 0 -1.138924587 1.9854922846 2.5501250076 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:.0553,-1.0983,1.4821;-1.0955,-.6758,.7562;-.3044,-1.8624,2.577;.8429,-1.9154,.582;1.392,-.0912,2.5964;-1.2506,3.209,1.4056;-.3364,-2.2886,-2.535;-.543,3.1658,-.5959;-1.5056,-3.5563,-.9172;-1.0418,4.7084,.9586;-.1289,-3.0169,-.4776;-.1269,-1.8009,-4.0147;2.1523,.7476,-.8607;1.5754,1.0599,.5469;2.0344,-1.3697,-.8708;1.5994,-.9916,-2.2882;-1.0171,-.1368,-2.3518;-1.4277,.0356,-.867;.7989,2.1828,-.8675;-.6725,1.8077,-1.5389;-.4366,1.3296,2.3531;-1.9351,1.4622,2.6894;.7964,.1044,1.8652;-1.2584,3.8305,.6326;-.6172,-3.3761,-1.2402;-.0785,-1.5164,-3.0969;1.883,1.4992,-.2753;2.2805,-.8052,-1.6187;-1.4246,.4946,-1.7257;-.0772,2.6095,-1.301;-1.1389,1.9855,2.5501; 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/ CONF220 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 1090.9207287645 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) -0.0335198579 0.000000 1.424723 0.000000 1.382710 2.312793 0.000000 1.448525 2.307449 2.301909 0.000000 2.010590 3.148929 2.452601 2.772532 0.000000 4.501523 3.941753 5.290200 5.596481 4.392336 0.000000 4.208104 3.742925 5.129828 3.353540 5.843605 6.825549 0.000000 4.781090 4.109921 5.950371 5.396998 4.954137 2.123311 5.792592 0.000000 3.772944 3.356403 4.064632 3.233514 5.722605 7.157446 2.364601 6.798259 0.000000 5.932491 5.388226 6.807145 6.896976 5.625058 1.578431 7.852458 2.246041 8.487505 0.000000 2.748739 2.817320 3.270144 1.811164 4.507990 6.600486 2.192405 6.197727 1.542627 7.910484 0.000000 5.544557 4.996511 6.594327 4.699329 6.995473 7.465975 1.572009 6.043953 3.817955 8.242627 3.740329 0.000000 3.646033 3.897262 4.966381 3.299671 3.637731 4.772241 4.268034 3.630839 5.648643 5.403682 4.418386 4.651618 0.000000 2.800539 3.192205 4.024233 3.064383 2.357744 3.652689 4.936237 3.198263 5.739822 4.508917 4.535919 5.647172 1.552988 0.000000 3.086604 3.595147 4.195267 1.956661 3.750844 6.077624 3.038936 5.223948 4.161202 7.053525 2.747360 3.839451 2.120557 2.850183 0.000000 4.075656 4.078012 5.296444 3.108694 4.971226 6.277854 2.343159 4.973749 4.254173 7.071581 3.219766 2.572099 2.317008 3.499631 1.530085 0.000000 4.095558 3.155349 5.270506 3.902629 5.503672 5.036540 2.264361 3.770299 3.740269 5.868131 3.549200 2.515303 3.612582 4.068883 3.609022 2.753272 0.000000 3.000594 1.803114 4.089633 3.325961 4.467890 3.907216 3.061931 3.264101 3.593078 5.031533 3.340158 3.869458 3.650168 3.473790 3.736495 3.498315 1.550153 0.000000 4.103553 3.794293 5.426336 4.347236 4.185874 3.228111 4.905408 1.685544 6.184653 3.619616 5.296178 5.160541 1.972684 1.965839 3.761148 3.568722 3.298671 3.093246 0.000000 4.254551 3.407954 5.526791 4.544979 4.996881 3.311728 4.229135 1.658428 5.463795 3.845449 4.969830 4.410146 3.092529 3.156454 4.227276 3.682310 2.135585 2.040127 1.660282 0.000000 2.625838 2.646886 3.202524 3.912025 2.328414 2.256698 6.082419 3.475642 5.975735 3.705004 5.196111 7.102466 4.167720 2.717212 4.877076 5.574512 4.962233 3.609163 3.553481 3.928386 0.000000 3.460502 3.002231 3.704676 4.854526 3.673000 2.273287 6.627166 3.953878 6.194935 3.785600 5.775352 7.672161 5.460800 4.132218 6.037515 6.579505 5.367801 3.865314 4.543732 4.426250 1.541427 0.000000 1.463674 2.327640 2.363597 2.393392 0.963136 3.747000 5.135362 4.150132 5.142129 5.039569 4.010882 6.249460 3.111700 1.804899 3.345355 4.369983 4.596740 3.523695 3.433296 4.080071 1.805395 3.159716 0.000000 5.171042 4.510880 6.090875 6.118258 5.124485 0.991822 6.951786 1.569322 7.551589 0.961213 7.028134 7.388478 4.833949 3.964061 6.335953 6.320637 4.970313 4.083902 3.032812 3.024908 3.144820 3.208823 4.430008 0.000000 3.612744 3.392024 4.118214 2.754281 5.435710 7.124944 1.714103 6.574014 0.962290 8.388898 0.974228 3.227977 4.981931 5.261162 3.345712 3.420160 3.448024 3.526483 5.748531 5.192751 5.923523 6.370851 4.873979 7.473487 0.000000 4.600065 4.072746 5.688911 3.813531 6.050401 6.631400 0.989273 5.328591 3.308955 7.491503 3.019144 0.962075 3.886245 4.759239 3.072705 1.935078 1.827404 3.033422 4.407225 3.718881 6.158811 6.767604 5.292921 6.624970 2.682629 0.000000 3.629858 3.829617 4.921417 3.671032 3.319208 3.945670 4.937588 2.960783 6.119839 4.513953 4.948088 5.377096 0.989980 0.981674 2.933901 3.215013 3.924118 3.667837 1.411833 2.867512 3.509715 4.834082 2.776318 4.015927 5.563341 4.571924 0.000000 3.827873 4.129657 5.040131 2.853520 4.366509 6.142378 3.144578 4.978727 4.732342 6.933949 3.463914 3.539446 1.732716 2.943791 0.968734 0.973090 3.443567 3.875934 3.418685 3.943892 5.264556 6.439862 3.894553 6.251540 3.892255 2.873253 2.696849 0.000000 3.875194 2.763591 5.032126 4.034238 5.191965 4.147652 3.096043 3.031375 4.131490 5.010788 3.945514 3.491822 3.688757 3.805859 4.021347 3.416102 0.978154 0.973583 2.920726 1.524796 4.279015 4.548567 4.240209 4.088672 3.983671 2.781434 3.748769 3.927953 0.000000 4.637932 4.007686 5.923440 4.986676 4.964030 3.010239 5.057812 1.011738 6.340638 3.231319 5.686532 5.178594 2.937917 2.923544 4.525213 4.093096 3.086978 2.938833 1.066571 1.026518 3.888405 4.548679 4.130759 2.573855 6.010193 4.499772 2.475326 4.161718 2.543359 0.000000 3.475087 3.209770 3.937401 4.797708 3.274167 1.679133 6.691120 3.412611 6.547354 3.155373 5.933895 7.645762 4.898801 3.498139 5.747180 6.306409 5.343030 3.944908 3.933778 4.119374 0.980945 0.962815 2.784429 2.663649 6.586755 6.728807 4.165526 6.071210 4.537269 4.043196 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:-.3958,1.7857,.1483;-.1322,1.0356,-1.0339;-.5801,3.124,-.1467;-1.6212,1.2603,.7145;.7559,2.2689,1.724;3.6513,-.0081,-.6686;-3.0446,-1.3116,-.8997;2.6851,-1.8497,-.2403;-3.3419,.7711,-1.9792;4.7849,-1.0607,-.3549;-2.8925,.8396,-.505;-3.2425,-2.8697,-.8341;-.0193,-1.2642,2.1105;.9262,-.0823,1.7626;-1.9094,-.37,1.7574;-2.0798,-1.7783,1.184;-.928,-2.0056,-1.3064;-.1028,-.7071,-1.4959;1.4803,-1.7778,.9363;1.0989,-2.1181,-.6434;2.2203,1.5826,.0489;2.711,1.9399,-1.3679;.7265,1.5693,1.0627;3.896,-.9684,-.709;-3.4505,.3383,-1.1266;-2.6196,-2.1644,-.6337;.9377,-1.0333,2.0061;-1.7454,-1.3021,1.9639;-.0409,-1.6769,-1.555;1.8241,-2.2856,.0636;3.0004,1.5348,-.5438; 0.5393472 0.4005959 0.3090389 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= 3.79D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00085690276 -1013.04301439522 -0.042157492456 -1013.04322659507 -0.000212199854 -1013.04354616096 -0.000319565890 -1013.04356457924 -0.000018418272 -1013.04356605806 -0.000001478827 -1013.04356617399 -0.000000115929 -1013.04356618973 -0.000000015735 -1013.04356618983 -0.000000000100 -1013.04356618987 -0.000000000045 -1013.04356619 10 1.009732447071e+03 -4.583955069216e+03 1.470291847049e+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. PT3100.900S Wed Mar 13 09:19:08 2024 -24.65199 -24.64970 -24.63250 -19.18035 -19.15679 -19.15081 -19.14963 -19.14277 -19.14187 -19.13859 -19.13840 -19.12886 -6.85124 -1.19929 -1.15954 -1.15125 -1.08757 -1.05011 -1.04256 -1.03561 -1.03455 -1.02868 -1.02398 -1.01785 -1.01140 -0.59254 -0.58552 -0.57980 -0.57392 -0.56607 -0.55940 -0.55514 -0.55197 -0.54676 -0.54245 -0.52373 -0.50304 -0.49651 -0.46383 -0.45457 -0.45012 -0.43087 -0.42574 -0.41990 -0.41806 -0.41448 -0.40625 -0.40307 -0.39350 -0.39022 -0.38588 -0.37037 -0.36433 -0.35344 -0.35104 -0.34479 -0.34364 -0.34106 -0.33965 -0.33489 -0.32293 -0.02078 -0.00413 0.01263 0.01861 0.03262 0.04874 0.06158 0.06281 0.07917 0.09366 0.09886 0.10473 0.10883 0.11185 0.11808 0.12684 0.13056 0.13670 0.14004 0.14622 0.15173 0.15643 0.16229 0.16411 0.17021 0.17680 0.18007 0.18548 0.19327 0.19627 0.20595 0.21149 0.21320 0.22000 0.22289 0.22781 0.23207 0.23379 0.23884 0.24394 0.24675 0.24842 0.25383 0.25769 0.26318 0.26385 0.27138 0.27644 0.28664 0.28856 0.29227 0.29903 0.30242 0.31028 0.31529 0.32740 0.33051 0.33239 0.34049 0.34757 0.35164 0.36060 0.37040 0.38889 0.40082 0.41436 0.41630 0.42884 0.43177 0.43571 0.44406 0.45688 0.46903 0.47402 0.48054 0.48516 0.48793 0.49964 0.50484 0.51064 0.51973 0.52089 0.52555 0.53009 0.54149 0.54490 0.55306 0.55615 0.56692 0.57030 0.57689 0.58850 0.59640 0.60531 0.61505 0.61908 0.62968 0.63544 0.64180 0.66106 0.67206 0.67494 0.68280 0.69749 0.69948 0.70360 0.71378 0.72034 0.74238 0.74610 0.76226 0.76982 0.78256 0.79300 0.79894 0.80754 0.81431 0.82694 0.83230 0.83880 0.84528 0.85263 0.86126 0.86389 0.87314 0.89397 0.89988 0.90421 0.91106 0.92302 0.92985 0.93790 0.93956 0.95196 0.95633 0.96088 0.96677 0.97310 0.97468 0.98140 0.99426 1.00182 1.00711 1.00858 1.01444 1.02096 1.02474 1.03173 1.04245 1.04958 1.05851 1.06355 1.06829 1.07731 1.08170 1.08490 1.08947 1.09688 1.10559 1.10952 1.11872 1.12330 1.13260 1.13405 1.14301 1.15320 1.16691 1.17052 1.17559 1.18106 1.18394 1.18999 1.20605 1.21112 1.22234 1.23644 1.24509 1.24822 1.25668 1.26597 1.27612 1.28240 1.29670 1.30585 1.31406 1.31887 1.32668 1.33754 1.34223 1.35287 1.35410 1.36015 1.37019 1.37455 1.38837 1.39367 1.39734 1.40769 1.42750 1.43121 1.43443 1.45150 1.45436 1.46020 1.46597 1.47563 1.48601 1.49258 1.50659 1.51884 1.52820 1.53751 1.54999 1.55817 1.56258 1.57177 1.57759 1.59023 1.59573 1.60597 1.61363 1.62500 1.63624 1.64965 1.65456 1.66577 1.68632 1.69697 1.71371 1.72572 1.73343 1.74757 1.75580 1.76309 1.76735 1.78438 1.81591 1.82849 1.84779 1.85643 1.86956 1.88545 1.89646 1.90505 1.94265 1.95578 1.98659 2.00415 2.02575 2.04951 2.06095 2.09044 2.10020 2.12879 2.16707 2.19084 2.19865 2.20824 2.22327 2.23489 2.24988 2.25688 2.28230 2.28899 2.33537 2.35596 2.39018 2.43664 2.53920 2.56484 2.61760 2.67590 2.69336 2.70952 2.71419 2.73359 2.73671 2.75355 2.76017 2.77142 2.77885 2.79793 2.81000 2.83805 2.84137 2.87062 2.87880 2.88917 2.91591 2.96643 2.98980 3.00681 3.04461 3.08648 3.12421 3.14698 3.15476 3.17495 3.18351 3.18975 3.19795 3.21676 3.23249 3.24851 3.25470 3.28903 3.29174 3.30675 3.31633 3.33083 3.33562 3.33971 3.35885 3.36376 3.37700 3.38608 3.38774 3.40061 3.41520 3.42424 3.42721 3.43602 3.44975 3.45648 3.45981 3.47134 3.47865 3.48642 3.50737 3.52476 3.53172 3.54609 3.55652 3.57000 3.59324 3.60596 3.61267 3.62602 3.63437 3.75806 3.77635 3.80132 3.81559 3.83264 3.90064 3.91826 3.93644 3.95604 3.98244 4.00073 4.00958 4.01807 4.02430 4.07081 4.08447 4.09963 4.11075 4.11518 4.12204 4.14216 4.16110 4.16280 4.18448 4.18932 4.20721 4.21937 4.24598 4.29227 4.30402 4.30854 4.31924 4.32568 4.33360 4.36403 4.38037 4.38956 4.40545 4.59077 4.60734 4.62312 4.63369 4.64243 4.65533 4.67471 4.69351 4.69977 4.70468 4.72182 4.73338 4.73930 4.75518 4.75932 4.77719 4.78979 4.80797 4.81825 4.83159 4.85625 4.86668 4.87792 4.88936 4.90778 4.91020 4.91273 4.92824 4.95337 4.96722 4.99234 5.02407 5.04211 5.06111 5.06573 5.07236 5.08480 5.09831 5.11084 5.11388 5.12733 5.13431 5.13993 5.15615 5.15850 5.16969 5.18562 5.19178 5.20612 5.21612 5.22311 5.23384 5.24094 5.24993 5.25556 5.26261 5.28677 5.29013 5.30338 5.32440 5.34141 5.34770 5.36617 5.36883 5.38445 5.40581 5.41042 5.41731 5.42569 5.43185 5.43662 5.44340 5.45050 5.45579 5.46102 5.48846 5.49609 5.50031 5.50432 5.52704 5.53356 5.54962 5.55103 5.56914 5.57687 5.57952 5.58907 5.60053 5.60296 5.61399 5.63132 5.64321 5.67585 5.68894 5.70760 5.71783 5.74028 5.74507 5.75451 5.78256 5.78662 5.80490 5.81961 5.84435 5.86367 5.88210 5.89913 5.93119 5.95536 6.12846 6.44547 6.50775 6.51357 6.53078 6.57763 6.61752 6.65238 6.65368 6.66057 6.66401 6.68406 6.68818 6.73298 6.73714 6.74301 6.76248 6.81108 6.88132 6.88265 6.92964 6.93769 6.93916 6.94800 6.96195 6.97715 6.98363 6.99109 7.00562 7.01704 7.02359 7.04981 7.05086 7.07440 7.07955 7.09330 7.10660 7.11730 7.14548 7.18024 7.23875 7.35037 7.38602 7.39661 7.45408 7.46887 7.66480 8.03713 8.08114 14.34126 14.35251 14.36166 14.37087 14.37934 14.38191 14.38510 14.39628 14.39930 14.40193 14.41099 14.41691 14.42044 14.42266 14.42476 14.43203 14.43426 14.43941 14.44590 14.46238 14.46624 14.47041 14.47787 14.48725 14.50433 14.52257 14.58618 14.64383 14.64600 14.65173 14.65551 14.66123 14.66830 14.67831 14.68716 14.81946 14.86659 14.97528 15.02621 15.02691 15.04074 15.05930 15.06323 15.06869 15.09362 16.01670 19.35292 19.36157 19.37151 19.38402 19.39870 19.40148 19.41840 19.44002 19.46003 19.48966 19.53796 19.56719 19.58494 19.66176 19.70679 49.98189 50.00033 50.00702 50.02003 50.02589 50.04421 50.05928 50.07895 50.17023 66.98959 67.06514 67.10106 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 1.238405 -0.529300 -0.458218 -0.421398 0.261147 0.487322 0.446185 0.526598 0.239802 0.241515 0.321929 0.267298 0.385092 0.416179 0.280169 0.325798 0.376783 0.348656 0.597396 0.545082 0.444936 0.244578 -0.970028 -0.724540 -0.595847 -0.707346 -0.757917 -0.598208 -0.726566 -0.822783 -0.682719 -0.00000 0.8623 -1.8330 -1.5647 2.5596 -66.6285 -83.8031 -82.9419 7.1488 8.1162 3.8952 11.1627 -6.0119 -5.1508 7.1488 8.1162 3.8952 48.3065 -32.8316 -21.4413 -18.0012 -36.7567 -25.7580 -10.3318 35.5737 -2.3645 -11.1775 -1866.2281 -1462.7504 -721.4984 -33.0514 84.1174 123.6083 40.9530 47.7920 14.9848 -522.5876 -469.0437 -335.1270 -0.3904 33.7380 10.8988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF220 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435662 RMSD=2.528e-09 Dipole=-0.6066238,0.5413385,-0.5941838 Quadrupole=-5.6903263,2.764255,2.9260713,2.2886544,3.2098975,9.2181596 PG=C01 [X(B1F3H18O9)] 0 0.0552817436 -1.098256786 1.4821393857 0 -1.0955078155 -0.6757926589 0.7561618566 0 -0.3044480347 -1.8623712603 2.5769496022 0 0.8428719702 -1.9154254929 0.5820489911 0 1.3919633833 -0.0911965159 2.5964028887 0 -1.2506075028 3.2090038648 1.405558495 0 -0.3364144532 -2.2886384508 -2.535037323 0 -0.5430449477 3.1658340164 -0.5959261259 0 -1.5056434633 -3.556257329 -0.9172040516 0 -1.0417879084 4.7083606365 0.9586056997 0 -0.1288656599 -3.0169055965 -0.4775657204 0 -0.1269053678 -1.8008728129 -4.0147004442 0 2.1523308281 0.7476008322 -0.8606692817 0 1.5753992771 1.0599089154 0.54694816 0 2.0344418165 -1.3696521002 -0.8708154277 0 1.5993614634 -0.9916287128 -2.2881949435 0 -1.0170673253 -0.1367854625 -2.3518191471 0 -1.4277219155 0.035625603 -0.8670254798 0 0.7989200597 2.1827711178 -0.8675417945 0 -0.6725307144 1.807740485 -1.5388993852 0 -0.4366164568 1.3295873385 2.353134409 0 -1.9350621131 1.4622465663 2.6893785895 0 0.7963812415 0.1043979506 1.8652007067 0 -1.258421088 3.8304508339 0.6326072055 0 -0.6172503488 -3.3761156479 -1.2401723447 0 -0.0784704499 -1.5163685017 -3.0969317931 0 1.8830029579 1.4991820578 -0.2753069003 0 2.2804883903 -0.8052259392 -1.6186988673 0 -1.424636971 0.4945521045 -1.7256524321 0 -0.0772370084 2.6094596604 -1.3009685353 0 -1.138924587 1.9854922846 2.5501250076