Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF307 water 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 scrf=(smd,Solvent=Water) 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:.0313,-1.2568,1.4709;-.2907,-1.4601,.126;-1.0195,-1.7369,2.2744;1.1879,-2.0092,1.7806;.4263,.3866,2.5956;-2.6404,.8547,.7646;2.2707,-1.0217,-1.6662;-1.6205,1.868,-.6173;1.3966,1.0695,.7211;-1.1761,1.1665,1.1394;2.8192,1.6919,.6458;2.1311,.4714,-1.3094;1.2565,3.5156,-2.1208;1.3044,2.8794,-.7166;-3.4909,-.9923,-.0195;-3.0467,-1.123,1.425;-.8859,-.7473,-2.0871;.4763,-.1065,-2.4471;-.4925,2.6997,-1.5056;-.9917,1.2156,-2.0333;2.0132,-3.2067,-1.2349;2.2636,-2.4421,.0519;.2475,.1679,1.6743;-1.9762,1.5811,.7562;2.0148,1.5586,.1341;2.0837,-.1475,-2.0634;.7895,3.504,-1.2775;-3.6198,-.6012,.8514;-.5018,-.0557,-2.6375;-1.314,2.0949,-1.5935;2.6315,-2.5925,-.8275; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124605/Gau-285123.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124605/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF307 water 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 1 1 1 1 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 23 24 28 26 31 24 30 23 25 23 24 25 25 26 27 25 27 28 28 29 26 29 27 30 29 30 31 31 1.3978 1.4072 1.4142 1.4553 0.9636 0.9843 1.7569 0.9782 1.8168 1.4475 1.0481 1.7441 0.9828 1.8193 0.9792 0.9626 1.8109 0.9766 0.9641 1.7242 0.9848 0.9634 0.9642 0.9638 1.6532 0.9977 1.5305 1.0239 1.4904 1.0346 0.962 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 5 9 10 9 10 10 8 10 10 11 12 14 12 14 14 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.1339 108.7647 108.1238 107.7088 111.4176 111.639 112.5385 121.8425 112.3366 106.4361 107.5617 94.0781 108.6755 103.6285 104.745 106.0894 102.5765 114.6279 116.9442 120.0299 95.3397 104.0992 107.5991 102.1618 104.6336 106.3602 100.9249 102.5421 98.4221 103.8031 104.1908 104.4555 106.757 106.4142 107.6447 106.7722 103.2317 102.131 103.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 26 24 23 23 25 25 26 27 29 24 26 24 23 23 25 25 26 27 29 6 7 8 9 10 12 14 18 19 20 6 7 8 9 10 12 14 18 19 20 28 31 30 25 24 26 27 29 30 30 28 31 30 25 24 26 27 29 30 30 1 1 2 7 13 1 6 1 1 1 1 1 2 7 13 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.659 179.7636 177.5579 180.7555 174.3841 172.7265 178.0996 174.4198 178.7385 179.4305 182.8841 183.1667 177.3304 170.6822 175.8119 188.0182 177.8834 180.0817 179.1422 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 2 2 2 3 3 3 4 4 4 1 1 5 5 9 9 1 1 1 5 5 5 10 10 10 8 8 10 10 6 6 10 10 9 9 11 11 14 14 9 9 11 11 12 12 7 7 12 12 12 12 18 18 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 23 23 23 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 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30 30 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 31 31 31 31 30 30 30 30 30 30 30 30 5 9 10 5 9 10 5 9 10 6 8 6 8 6 8 11 12 14 11 12 14 11 12 14 15 16 15 16 19 20 19 20 7 18 7 18 7 18 13 19 13 19 13 19 17 20 17 20 21 22 21 22 8 20 8 20 8 19 8 19 176.7992 -55.0049 55.2186 56.8748 -174.9293 -64.7058 -63.5979 64.598 174.8215 20.0072 -91.6249 -104.2921 144.0759 146.2051 34.5731 -102.2555 20.9429 121.6968 29.2552 152.4536 -106.7926 138.9431 -97.8585 2.8953 16.362 121.7912 -92.5467 12.8824 -168.1364 -54.6501 -57.8536 55.6328 -50.4357 59.9783 64.681 175.0951 -166.6881 -56.274 -145.6332 -37.4637 84.3675 -167.463 -40.8554 67.314 19.6689 129.1684 -89.2176 20.2819 138.6785 31.0859 31.4743 -76.1184 163.2168 50.02 54.8295 -58.3673 18.7745 132.245 -90.9666 22.5039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1085.6737341723 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= 1.52D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00189 0.00258 0.00275 0.00315 0.00340 0.00475 0.00543 0.00631 0.00739 0.00965 0.01122 0.01489 0.01567 0.01813 0.01981 0.02238 0.02446 0.02804 0.02932 0.03265 0.03472 0.03560 0.03774 0.03909 0.04317 0.04433 0.04594 0.05004 0.05038 0.05198 0.05346 0.05421 0.05700 0.05874 0.06252 0.06385 0.06704 0.06782 0.06967 0.07187 0.07483 0.07646 0.07722 0.08304 0.08691 0.09042 0.09078 0.09415 0.09847 0.10247 0.10395 0.10804 0.11446 0.11695 0.12731 0.13969 0.15923 0.16087 0.18434 0.24504 0.25833 0.27081 0.33113 0.35311 0.37537 0.39119 0.40615 0.41168 0.43369 0.45410 0.46796 0.48416 0.50173 0.50757 0.51451 0.51964 0.53926 0.54602 0.54669 0.54709 0.54850 0.54938 0.55007 0.55176 0.59510 2.64333 -6.20057089e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.68359 2.69614 2.69711 2.72953 1.82503 1.85537 3.46926 1.85353 3.45512 2.85238 1.95639 3.34895 1.86084 3.38505 1.85864 1.82415 3.42979 1.85132 1.82532 3.29546 1.86456 1.82473 1.83668 1.83760 3.29741 1.87234 2.95595 1.92779 2.88766 1.94737 1.82447 1.83746 1.88442 1.88566 1.90299 1.88042 1.95075 1.95715 1.94375 2.16471 1.94119 1.81643 1.87813 1.68977 1.97945 1.79797 1.79003 1.85293 1.81615 1.97750 2.05912 2.06968 1.67483 1.81071 1.74929 1.70842 1.84513 1.92680 1.76419 1.93727 1.67823 1.82679 1.79743 1.76913 1.88184 1.85444 1.85368 1.85609 1.91839 1.83524 1.82811 2.88648 3.03983 3.11116 3.15324 3.17740 2.99212 2.99428 2.96862 3.02579 3.06432 3.00679 3.17386 3.24722 3.07806 2.98133 3.05706 3.21869 3.14826 3.13205 3.14399 3.00537 -1.08918 0.91049 0.92342 3.11206 -1.17146 -1.19033 0.99830 2.99798 0.41126 -1.61301 -1.71754 2.54137 2.67646 0.65219 -1.88670 0.31518 2.09872 0.37520 2.57708 -1.92256 2.29300 -1.78830 -0.00475 -0.01696 1.83952 -1.86535 -0.00887 -2.99422 -1.04920 -1.07623 0.86879 -0.80346 0.95880 1.22842 2.99068 -2.81369 -1.05142 -2.62958 -0.64930 1.46210 -2.84080 -0.76194 1.21834 0.56680 2.38761 -1.26233 0.55849 2.60466 0.65663 0.86354 -1.08449 3.03660 1.09806 1.10106 -0.83747 -0.00287 1.94979 -1.87210 0.08056 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00023 -0.00001 0.00006 -0.00001 0.00001 -0.00014 0.00001 -0.00016 0.00003 0.00000 -0.00015 -0.00000 -0.00000 -0.00020 0.00002 0.00000 -0.00000 -0.00001 -0.00011 0.00001 -0.00013 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00005 -0.00002 0.00004 0.00002 0.00014 -0.00011 -0.00006 0.00002 0.00008 -0.00002 0.00000 -0.00002 0.00038 -0.00029 0.00000 0.00004 0.00004 0.00007 0.00006 -0.00001 0.00009 -0.00006 -0.00001 0.00004 -0.00003 0.00005 0.00010 0.00003 -0.00007 -0.00008 -0.00001 -0.00026 -0.00003 0.00005 -0.00006 -0.00011 -0.00009 0.00006 0.00013 -0.00005 -0.00017 -0.00008 0.00005 -0.00016 -0.00003 0.00008 0.00015 0.00007 -0.00022 -0.00014 -0.00005 0.00010 0.00002 0.00008 0.00004 -0.00009 0.00009 0.00006 -0.00008 0.00009 0.00006 -0.00008 0.00000 0.00003 -0.00003 -0.00001 -0.00005 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0.00000 -0.00002 -0.00003 0.00010 -0.00003 0.00019 -0.00019 -0.00008 0.00003 0.00001 0.00002 -0.00009 0.00007 0.00040 -0.00037 0.00001 0.00006 -0.00005 0.00015 0.00008 -0.00001 0.00016 -0.00021 0.00006 0.00009 -0.00001 -0.00009 -0.00008 -0.00001 0.00004 -0.00005 -0.00018 -0.00013 -0.00004 -0.00022 0.00002 -0.00002 -0.00001 0.00008 0.00016 0.00001 -0.00012 -0.00018 -0.00002 -0.00003 0.00007 0.00006 0.00009 0.00020 -0.00020 0.00004 -0.00007 0.00001 0.00010 0.00020 0.00011 -0.00009 0.00025 0.00016 -0.00004 0.00020 0.00011 -0.00009 0.00017 0.00021 0.00003 0.00008 0.00010 0.00015 -0.00054 -0.00014 -0.00011 -0.00065 -0.00025 -0.00023 -0.00051 -0.00010 -0.00008 -0.00008 -0.00001 -0.00001 0.00006 -0.00019 -0.00026 -0.00019 -0.00025 0.00006 0.00005 0.00029 0.00028 0.00002 0.00000 0.00005 0.00012 0.00028 0.00035 -0.00003 0.00004 0.00037 0.00022 0.00030 0.00015 -0.00039 -0.00021 -0.00055 -0.00037 -0.00002 0.00001 -0.00016 -0.00014 -0.00001 -0.00002 0.00005 0.00005 2.68360 2.69608 2.69703 2.72957 1.82503 1.85533 3.46959 1.85351 3.45517 2.85255 1.95634 3.34885 1.86084 3.38492 1.85867 1.82415 3.42967 1.85131 1.82531 3.29515 1.86457 1.82472 1.83666 1.83760 3.29755 1.87233 2.95586 1.92778 2.88778 1.94733 1.82448 1.83745 1.88439 1.88568 1.90295 1.88044 1.95077 1.95716 1.94373 2.16469 1.94129 1.81640 1.87833 1.68958 1.97937 1.79799 1.79004 1.85295 1.81606 1.97757 2.05952 2.06931 1.67484 1.81077 1.74924 1.70857 1.84521 1.92679 1.76435 1.93706 1.67829 1.82688 1.79742 1.76904 1.88176 1.85443 1.85372 1.85603 1.91821 1.83511 1.82807 2.88626 3.03985 3.11114 3.15323 3.17748 2.99228 2.99429 2.96850 3.02561 3.06429 3.00676 3.17393 3.24728 3.07814 2.98153 3.05686 3.21873 3.14819 3.13206 3.14410 3.00557 -1.08907 0.91040 0.92367 3.11222 -1.17150 -1.19013 0.99842 2.99789 0.41142 -1.61281 -1.71751 2.54145 2.67656 0.65234 -1.88725 0.31504 2.09861 0.37455 2.57684 -1.92278 2.29249 -1.78840 -0.00484 -0.01704 1.83951 -1.86536 -0.00881 -2.99442 -1.04946 -1.07642 0.86854 -0.80340 0.95885 1.22871 2.99096 -2.81367 -1.05142 -2.62953 -0.64918 1.46239 -2.84045 -0.76197 1.21838 0.56717 2.38784 -1.26202 0.55864 2.60428 0.65642 0.86299 -1.08486 3.03658 1.09807 1.10090 -0.83761 -0.00288 1.94978 -1.87204 0.08061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.000979 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.921254e-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 1 1 1 1 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 23 24 28 26 31 24 30 23 25 23 24 25 25 26 27 25 27 28 28 29 26 29 27 30 29 30 31 31 1.4201 1.4267 1.4273 1.4444 0.9658 0.9818 1.8359 0.9808 1.8284 1.5094 1.0353 1.7722 0.9847 1.7913 0.9836 0.9653 1.815 0.9797 0.9659 1.7439 0.9867 0.9656 0.9719 0.9724 1.7449 0.9908 1.5642 1.0201 1.5281 1.0305 0.9655 0.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 5 9 10 9 10 10 8 10 10 11 12 14 12 14 14 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 107.9691 108.0404 109.0332 107.74 111.77 112.1367 111.3686 124.029 111.222 104.0736 107.6091 96.8169 113.4142 103.016 102.561 106.1653 104.0577 113.3023 117.9788 118.5838 95.9606 103.7459 100.2269 97.8854 105.7184 110.3972 101.0808 110.9974 96.1552 104.6674 102.9851 101.3636 107.8213 106.2515 106.2081 106.3459 109.9157 105.1514 104.7429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 26 24 23 23 25 25 26 27 29 24 26 24 23 23 25 25 26 27 6 7 8 9 10 12 14 18 19 20 6 7 8 9 10 12 14 18 19 28 31 30 25 24 26 27 29 30 30 28 31 30 25 24 26 27 29 30 1 1 2 7 13 1 6 1 1 1 1 1 2 7 13 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.3834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1697 178.2561 180.6671 182.0518 171.4358 171.5598 170.0891 173.3652 175.5724 172.2765 181.8489 186.0519 176.3596 170.8175 175.1568 184.4175 180.3821 179.4534 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 2 2 2 3 3 3 4 4 4 1 1 5 5 9 9 1 1 1 5 5 5 10 10 10 8 8 10 10 6 6 10 10 9 9 11 11 14 14 9 9 11 11 12 12 7 7 12 12 12 12 18 18 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 23 23 23 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 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30 30 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 31 31 31 31 30 30 30 30 30 30 30 5 9 10 5 9 10 5 9 10 6 8 6 8 6 8 11 12 14 11 12 14 11 12 14 15 16 15 16 19 20 19 20 7 18 7 18 7 18 13 19 13 19 13 19 17 20 17 20 21 22 21 22 8 20 8 20 8 19 8 172.195 -62.4057 52.1672 52.9083 178.3077 -67.1195 -68.2009 57.1984 171.7713 23.5633 -92.4189 -98.4078 145.61 153.3499 37.3677 -108.1002 18.0585 120.248 21.4974 147.6561 -110.1544 131.3794 -102.4619 -0.2724 -0.9716 105.3966 -106.8764 -0.5082 -171.5564 -60.1149 -61.6634 49.7781 -46.0351 54.9353 70.3831 171.3535 -161.2126 -60.2421 -150.664 -37.2022 83.7724 -162.7659 -43.6561 69.8057 32.4753 136.8001 -72.326 31.9989 149.2363 37.6224 49.4772 -62.1366 173.9842 62.9144 63.0861 -47.9837 -0.1642 111.7149 -107.2632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0334238843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 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:.0313,-1.2568,1.4709;-.2907,-1.4601,.1259;-1.0195,-1.7369,2.2744;1.1879,-2.0092,1.7806;.4263,.3866,2.5956;-2.6403,.8547,.7646;2.2707,-1.0217,-1.6661;-1.6205,1.868,-.6173;1.3966,1.0695,.7211;-1.1761,1.1665,1.1394;2.8192,1.6919,.6458;2.1311,.4714,-1.3094;1.2565,3.5156,-2.1208;1.3044,2.8794,-.7166;-3.4909,-.9923,-.0195;-3.0467,-1.123,1.425;-.8859,-.7473,-2.0871;.4763,-.1065,-2.4471;-.4925,2.6997,-1.5056;-.9917,1.2156,-2.0334;2.0132,-3.2067,-1.2349;2.2636,-2.4421,.0518;.2475,.1679,1.6743;-1.9762,1.5811,.7562;2.0148,1.5586,.1341;2.0837,-.1475,-2.0634;.7895,3.504,-1.2775;-3.6198,-.6012,.8514;-.5018,-.0557,-2.6375;-1.314,2.0949,-1.5935;2.6315,-2.5925,-.8275; 0.000000 1.397823 0.000000 1.407196 2.285517 0.000000 1.414151 2.285934 2.278300 0.000000 2.030143 3.165953 2.588930 2.642698 0.000000 3.477755 3.359665 3.409253 4.887700 3.602177 0.000000 3.861554 3.156671 5.183140 3.745341 4.852574 5.792087 0.000000 4.105258 3.660230 4.660267 5.354394 4.087333 1.994058 4.959101 0.000000 2.799610 3.098367 4.015712 3.262553 2.218442 4.042852 3.291844 3.395843 0.000000 2.727655 2.951330 3.121326 4.010588 2.301393 1.543272 4.953797 1.943026 2.608255 0.000000 4.141020 4.458312 5.398571 4.200806 3.351362 5.524622 3.606851 4.619249 1.554641 4.059801 0.000000 3.889261 3.414116 5.258026 4.073220 4.261777 5.216861 1.541463 4.062606 2.240614 4.173457 2.405368 0.000000 6.097350 5.674483 7.217136 6.763824 5.720544 5.530943 4.671518 3.640417 3.752303 4.697299 3.663631 3.269689 0.000000 4.849111 4.699506 5.971303 5.490676 4.237400 4.674830 4.129667 3.096440 2.313258 3.539951 2.358139 2.614089 1.542399 0.000000 3.833670 3.237529 3.453143 5.115248 4.907569 2.179407 5.992403 3.469425 5.356021 3.370753 6.889475 5.950951 6.875660 6.202479 0.000000 3.081204 3.065420 2.282068 4.340922 3.963655 2.124285 6.151448 3.892387 5.004499 2.970296 6.552811 6.068692 7.253058 6.287863 1.516887 0.000000 3.709476 2.399999 4.474352 4.566393 4.993479 3.711751 3.196331 3.088704 4.049224 3.762623 5.210143 3.345482 4.771094 4.452905 3.334878 4.140675 0.000000 4.107604 3.006890 5.214257 4.690472 5.066993 4.577381 2.160510 3.412259 3.502498 4.148966 4.276604 2.089714 3.719501 3.549056 4.734623 5.332718 1.547794 0.000000 4.978684 4.472856 5.852266 5.982959 4.797280 3.629181 4.637866 1.659323 3.344252 3.132678 4.075657 3.447758 2.025613 1.970651 4.982946 5.452065 3.517751 3.114363 0.000000 4.408992 3.509095 5.222531 5.449437 4.911707 3.267538 3.972936 1.681161 3.648587 3.178461 4.682671 3.290928 3.217439 3.126326 3.895717 4.653194 1.966544 2.018445 1.652300 0.000000 3.879678 3.195372 4.865497 3.347925 5.486587 6.492216 2.241948 6.272016 4.742574 5.910518 5.308732 3.680719 6.822543 6.149102 6.056093 6.084374 3.896068 3.666489 6.421584 5.405934 0.000000 2.898625 2.737530 4.026892 2.081612 4.224621 5.951939 2.229096 5.840456 3.678392 5.102576 4.213168 3.218497 6.420970 5.461530 5.934775 5.641349 4.167309 3.859352 6.038116 5.322026 1.517626 0.000000 1.455278 2.310263 2.365088 2.373910 0.963635 3.104601 4.082544 3.410389 1.744083 1.819301 3.161348 3.541576 5.160238 3.766344 4.265014 3.546829 4.033601 4.136852 4.131424 4.047175 4.792624 3.675462 0.000000 3.548786 3.533666 3.772121 4.893921 3.252968 0.984254 5.538792 1.447457 3.411485 0.979166 4.797904 4.729487 4.740222 3.823177 3.085175 2.984158 3.833324 4.373020 2.927153 2.980625 6.542335 5.887034 2.790038 0.000000 3.694253 3.798370 4.964640 4.015391 3.155243 4.750049 3.156650 3.725027 0.982803 3.368361 0.962616 1.810908 3.080578 1.724219 6.069855 5.871585 4.320257 3.435443 3.205775 3.722164 4.958032 4.009198 2.725680 4.039181 0.000000 4.234867 3.486216 5.565264 4.363960 4.973728 5.596320 0.978236 4.458167 3.115528 4.755083 3.356142 0.976587 3.755862 3.403447 5.997304 6.280228 3.029637 1.653159 3.880012 3.364155 3.170118 3.125895 4.176264 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2.284230 5.706138 3.560188 4.953601 4.275115 3.259928 6.520234 5.402393 6.094656 5.330827 3.505056 3.631357 5.914870 5.077533 1.534724 0.000000 1.444406 2.332557 2.377076 2.382644 0.965764 3.072232 4.135143 3.388634 1.772189 1.791294 3.189358 3.649149 5.194855 3.753747 4.375513 3.266223 3.384226 4.007587 4.072626 3.876482 4.835979 3.519594 0.000000 3.496239 3.452993 3.759193 4.857593 3.230517 0.981820 5.718403 1.509413 3.484672 0.983552 4.829383 4.958161 4.798848 3.870801 3.303933 2.965021 3.627303 4.461157 2.946670 2.987823 6.704526 5.757219 2.766321 0.000000 3.765639 4.001659 5.041479 4.039809 3.143719 4.861593 3.136718 3.814871 0.984713 3.429624 0.965301 1.814966 3.163573 1.743883 6.534600 5.782722 3.870130 3.348256 3.255458 3.679610 4.998860 3.970758 2.755682 4.124898 0.000000 4.423092 3.885643 5.821632 4.380313 5.019059 5.941325 0.980844 4.678475 3.126393 4.948715 3.381471 0.979675 3.961800 3.436366 6.869360 6.513573 3.002001 1.744916 4.025936 3.510989 3.277149 3.169926 4.273391 5.485783 2.785503 0.000000 5.530253 5.332119 6.591893 6.281217 4.922524 4.833564 4.839320 2.995167 3.202200 3.866800 3.333359 3.398880 0.965916 0.986683 6.833706 6.558215 4.473507 3.841263 1.564222 3.011729 6.926252 6.214947 4.438122 3.931905 2.721870 4.052156 0.000000 3.564630 3.411814 2.878723 4.888277 4.267011 1.835851 6.811106 3.764259 5.337043 3.000417 6.866841 6.639381 7.349921 6.394336 0.965606 0.971927 4.274880 5.690515 5.374608 4.653659 6.858832 6.083805 3.876991 2.791156 6.193120 6.914131 6.566227 0.000000 3.948559 2.783850 4.990029 4.627729 4.988684 4.165718 3.019950 2.977154 3.749082 3.852843 4.837835 2.991318 4.241352 3.881612 4.721497 4.887875 0.972414 0.990799 3.009750 1.528086 4.126363 4.083677 4.031297 3.990765 3.908861 2.726254 4.066994 4.995987 0.000000 4.650044 3.978847 5.449529 5.746371 4.792621 3.091101 4.840698 1.035276 3.711348 2.886085 4.745164 3.969949 3.075985 2.896650 4.667556 4.846387 2.884163 3.010849 1.020143 1.030506 6.350382 5.835354 4.029772 2.541246 3.831241 4.265340 2.580201 4.635777 2.556753 0.000000 3.680719 3.446387 4.870837 2.842129 4.877167 6.524133 1.828369 6.125591 4.023700 5.626936 4.529307 3.133535 6.527413 5.575150 6.768525 6.141659 3.727829 3.524054 6.128803 5.262295 0.965469 0.972341 4.298155 6.381249 4.226545 2.805619 6.363835 6.836259 4.118851 6.096294 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6404,.7482,-.4742;-1.1813,.56,.8564;-2.997,.3107,-.5378;-1.6212,2.1475,-.7547;-1.1458,.0057,-2.2741;-1.4425,-2.6194,.0922;1.7988,2.4682,.6964;.6304,-2.4953,.4207;.939,.3047,-1.5885;-.648,-1.7084,-.8592;2.0561,.8376,-2.5365;2.3832,1.3508,-.1915;4.0828,-1.6145,-.6029;2.8183,-1.0168,-1.286;-3.0711,-2.0944,1.7186;-3.1896,-1.3679,.3731;.3012,.0957,1.826;1.7596,.5511,1.6646;2.2362,-2.2059,.2176;1.4273,-1.4696,1.4415;.0472,3.7907,1.5091;-.3267,3.1247,.1779;-.7938,.0008,-1.3748;-.612,-2.5931,-.4309;1.9127,.4212,-1.6776;2.502,1.7847,.6788;3.2149,-1.856,-.9513;-3.1101,-2.2529,.7669;1.1996,-.123,2.127;1.5216,-2.3589,.9294;.3825,3.622,.6196; 0.4910671 0.4308620 0.3025092 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= 402 402 402 402 402 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= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.30984119e+00 2.90546425e-01 -5.84851625e-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 0.001259566 0.007780291 0.001485591 -0.002874477 -0.000659921 -0.010477552 -0.009416544 -0.002990580 0.005818998 0.009373868 -0.004888551 0.000289384 0.000122104 -0.000916965 0.001533036 -0.000868005 -0.000239203 0.000286555 0.000957205 -0.002148954 0.000693478 0.000762964 0.000620635 -0.002111933 -0.002346492 -0.002503602 0.002125769 0.003468068 -0.002259715 0.001331091 0.002295524 0.000630350 0.001091457 0.000432574 0.002252115 0.002442667 0.001171066 0.001391791 -0.002192769 0.001164690 -0.001792269 0.001388116 -0.000521625 -0.001266892 -0.003405199 0.003666331 -0.002533576 0.003654891 -0.001200275 -0.003045847 0.002167639 0.000294536 -0.000004024 -0.000020556 -0.001885224 -0.001443976 -0.000069688 -0.000696362 0.002169913 0.001092651 -0.002075527 -0.003068368 -0.002137773 -0.002547528 0.001622427 0.005479146 -0.000392226 0.003633927 -0.001352037 -0.001920547 0.001797031 0.001678829 0.000406791 0.001209118 -0.002525083 0.000962075 0.000730462 -0.002988426 0.000145311 0.002437806 -0.000061549 -0.002336234 0.001799652 0.000132879 0.000029054 -0.000690742 -0.002824357 -0.000667751 0.001097262 -0.000839854 0.003237090 0.001280406 -0.001685404 0.010477552 0.002792072 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04214489818 -1013.04214559068 -0.000000692501 -1013.04214559284 -0.000000002165 -1013.04214559790 -0.000000005057 -1013.04214559816 -0.000000000263 -1013.04214560 5 1.009733482060e+03 -4.573686901727e+03 1.464124986735e+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) PT36600.600S Wed Mar 13 18:14:31 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 0.970963 -0.454500 -0.461751 -0.461263 0.323281 0.447290 0.422478 0.534401 0.385593 0.404250 0.349029 0.402195 0.316549 0.405761 0.299123 0.310138 0.308115 0.434469 0.492298 0.491135 0.298727 0.323827 -0.798699 -0.844672 -0.718030 -0.833991 -0.703565 -0.597434 -0.697445 -0.720967 -0.627304 -0.00000 -24.64885 -24.64668 -24.64610 -19.17024 -19.13544 -19.13459 -19.13198 -19.13039 -19.12854 -19.12672 -19.12658 -19.11365 -6.85907 -1.20183 -1.15901 -1.15636 -1.07569 -1.03018 -1.02552 -1.02286 -1.01889 -1.01704 -1.01071 -1.00487 -0.99571 -0.58171 -0.56785 -0.56611 -0.54884 -0.54495 -0.54105 -0.53716 -0.53641 -0.53245 -0.52385 -0.52027 -0.50423 -0.49623 -0.44421 -0.43955 -0.43185 -0.42585 -0.42057 -0.41611 -0.41183 -0.40811 -0.40282 -0.39494 -0.39097 -0.38673 -0.38190 -0.37402 -0.36171 -0.33767 -0.33323 -0.33100 -0.33066 -0.32747 -0.32727 -0.32407 -0.31505 -0.00743 0.01808 0.02263 0.02629 0.05302 0.07009 0.07683 0.08197 0.08817 0.09843 0.11770 0.12400 0.12503 0.12804 0.13211 0.13532 0.13607 0.15576 0.15673 0.16089 0.16431 0.17167 0.17505 0.17821 0.18470 0.18665 0.19023 0.19659 0.19842 0.20874 0.21420 0.22323 0.22610 0.23341 0.23648 0.23816 0.24577 0.24749 0.26036 0.26260 0.26432 0.26790 0.27342 0.27729 0.28110 0.28888 0.28973 0.29217 0.29282 0.30001 0.30537 0.30815 0.30859 0.31784 0.32316 0.33986 0.34538 0.34799 0.36338 0.36734 0.37593 0.39903 0.40970 0.42672 0.43270 0.44051 0.45410 0.46253 0.46719 0.49330 0.50236 0.50739 0.50958 0.51506 0.52260 0.54102 0.54673 0.56038 0.56650 0.56784 0.57257 0.58200 0.59778 0.60591 0.61386 0.62454 0.62818 0.63438 0.63734 0.65204 0.66577 0.67371 0.68687 0.70410 0.70887 0.77689 0.93824 0.94863 0.95742 0.96412 0.97165 0.98444 0.99042 0.99351 0.99785 1.00333 1.01010 1.02547 1.02967 1.04709 1.04980 1.06656 1.07319 1.07817 1.08125 1.08875 1.10132 1.10884 1.11179 1.11619 1.12486 1.12780 1.17016 1.18296 1.20114 1.21107 1.22769 1.23955 1.25018 1.26139 1.27760 1.28613 1.30683 1.31553 1.32964 1.33569 1.33715 1.34525 1.34982 1.35805 1.36587 1.38500 1.38889 1.39312 1.40509 1.41102 1.41452 1.42614 1.44068 1.44619 1.45284 1.46088 1.46646 1.48451 1.49044 1.49828 1.51981 1.53286 1.54714 1.57132 1.58122 1.59222 1.59726 1.61168 1.63395 1.64377 1.65795 1.66963 1.67996 1.69181 1.69768 1.72234 1.73519 1.73802 1.74697 1.78764 1.79264 1.80882 1.82288 1.83137 1.88722 1.93354 2.01287 2.01915 2.03086 2.03450 2.05959 2.09913 2.12515 2.15004 2.20917 2.22990 2.24347 2.26539 2.27235 2.29534 2.30136 2.31297 2.34403 2.35738 2.38525 2.41412 2.41970 2.45672 2.48516 2.51272 2.57628 2.58214 2.59461 2.63622 2.69076 2.69706 2.70099 2.71514 2.73216 2.74570 2.75861 2.76534 2.79003 2.80121 2.81070 2.85114 2.86593 2.92722 3.07681 3.08569 3.08926 3.09193 3.10842 3.11762 3.12360 3.13264 3.13567 3.14565 3.14962 3.15297 3.16434 3.17523 3.18734 3.19112 3.23809 3.28428 3.29472 3.30833 3.31068 3.31494 3.32259 3.34011 3.35947 3.37147 3.49293 3.53013 3.66256 3.68488 3.69653 3.70619 3.72267 3.73354 3.75658 3.77940 3.80114 3.82243 3.82611 3.83746 3.85392 3.85716 3.88453 3.89211 3.89429 3.90699 3.91243 3.92300 3.92776 3.94851 3.95054 3.95746 3.96248 3.97695 4.09743 4.21167 4.23410 4.36354 4.64540 4.67658 4.96796 4.99396 5.00239 5.00450 5.01363 5.04190 5.04887 5.14694 5.18762 5.34644 5.37316 5.37626 5.37976 5.40609 5.44139 5.46206 5.49930 5.56565 5.62574 5.63544 5.64714 5.67837 5.69775 5.71963 5.73018 5.74846 5.75558 6.33760 6.34838 6.40112 6.40999 6.43943 6.47969 6.49619 6.65391 6.68163 14.55616 49.86591 49.88508 49.89120 49.91103 49.92237 49.93126 49.94101 49.97219 49.97641 66.83104 66.84501 66.86586 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 1.006310 -0.485829 -0.455953 -0.442310 0.324619 0.429785 0.413735 0.519558 0.371440 0.406920 0.347100 0.390820 0.326271 0.410543 0.308007 0.312913 0.317906 0.402536 0.498099 0.461208 0.311117 0.332853 -0.773282 -0.828825 -0.699086 -0.809808 -0.724867 -0.641786 -0.691820 -0.667284 -0.670890 -0.00000 1.51657405e+00 -4.14694548e-01 -9.02661166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8547 -1.0540 -2.2943 4.6080 -89.5961 -105.2954 -70.8529 -6.3857 -13.6232 -3.0828 -1.0146 -16.7139 17.7286 -6.3857 -13.6232 -3.0828 80.4475 19.7390 -45.4663 -7.8051 -21.7372 -4.0395 -23.2016 21.5708 38.8145 -13.8864 -1971.0095 -2085.9778 -579.9796 -190.4500 -108.1192 -101.7005 49.3178 -81.7620 -25.0103 -780.3717 -407.7540 -358.0819 -63.1031 -33.5170 58.8960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0421456 8.944E-9 1.256E-5 -2.1957729,4.0845892,-1.8888162,13.1192787,9.8819286,3.5262811 C01 [X(B1F3H18O9)] 0.8944568 1.5631397 -0.2081035 -0.000003417 -0.000004339 0.000041449 -0.000013345 0.000001047 -0.000036018 0.000003125 0.000000435 -0.000025217 -0.000009203 0.000002692 0.000003100 0.000000616 -0.000005192 -0.000004116 -0.000006699 0.000003656 -0.000014346 -0.000002196 -0.000000164 -0.000004484 0.000021071 0.000021818 -0.000029880 -0.000004666 -0.000006108 0.000004054 -0.000002706 -0.000002275 -0.000010888 -0.000009324 0.000018303 0.000008962 0.000002850 0.000004228 0.000003703 0.000003833 0.000000908 0.000013903 0.000007947 0.000005813 0.000015598 0.000002246 0.000009760 -0.000015470 -0.000014689 -0.000001349 -0.000011306 -0.000005045 0.000003711 0.000004772 -0.000006065 0.000011589 0.000002081 -0.000001636 0.000006335 0.000004236 0.000012441 0.000021474 -0.000013954 0.000001796 0.000008658 -0.000008374 0.000004382 -0.000006565 -0.000002275 -0.000019234 -0.000019046 0.000004425 -0.000010535 -0.000004240 0.000019116 0.000005535 -0.000012090 0.000009474 0.000022202 0.000002079 0.000013377 0.000008359 -0.000003742 0.000010552 0.000009052 -0.000020399 -0.000005841 0.000010785 -0.000016567 -0.000016643 -0.000005458 -0.000027402 0.000023083 -0.000002021 0.000006973 0.000016927 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:-.1329,-1.2717,1.3211;-.585,-1.4634,-.0114;-1.1549,-1.7328,2.2033;1.0169,-2.0936,1.5202;.3516,.3177,2.4501;-2.7225,.8963,.7785;2.478,-.966,-1.7199;-1.6555,1.871,-.7484;1.4017,1.0221,.6317;-1.2287,1.1548,1.0394;2.7918,1.7251,.6959;2.352,.5295,-1.3649;1.2766,3.7264,-2.0534;1.3208,2.8843,-.745;-3.9023,-1.1268,.4811;-2.8679,-1.0987,1.6131;-.5356,-.7123,-1.6808;.6493,-.1051,-2.4473;-.4948,2.6958,-1.5706;-.9095,1.1822,-2.0516;2.1573,-3.2468,-1.3042;2.0324,-2.4213,-.0165;.1576,.1287,1.5231;-2.0357,1.5917,.6854;2.0482,1.5476,.1066;2.365,-.0822,-2.13;.7806,3.541,-1.2455;-3.6371,-.6211,1.2598;-.339,-.1735,-2.4661;-1.2914,2.0711,-1.6966;2.5903,-2.5441,-.8034; Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF307 water 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:-.1329,-1.2717,1.3211;-.585,-1.4634,-.0114;-1.1549,-1.7328,2.2033;1.0169,-2.0936,1.5202;.3516,.3177,2.4501;-2.7225,.8963,.7785;2.478,-.966,-1.7199;-1.6555,1.871,-.7484;1.4017,1.0221,.6317;-1.2287,1.1548,1.0394;2.7918,1.7251,.6959;2.352,.5295,-1.3649;1.2766,3.7264,-2.0534;1.3208,2.8843,-.745;-3.9023,-1.1268,.4811;-2.8679,-1.0987,1.6131;-.5356,-.7123,-1.6808;.6493,-.1051,-2.4473;-.4948,2.6958,-1.5706;-.9095,1.1822,-2.0516;2.1573,-3.2468,-1.3042;2.0324,-2.4213,-.0165;.1576,.1287,1.5231;-2.0357,1.5917,.6854;2.0482,1.5476,.1066;2.365,-.0822,-2.13;.7806,3.541,-1.2455;-3.6371,-.6211,1.2598;-.339,-.1735,-2.4661;-1.2914,2.0711,-1.6966;2.5903,-2.5441,-.8034; Optimization 9-agua-BF3/ CONF307 water 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/water/CONF307/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 1 1 1 1 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 23 24 28 26 31 24 30 23 25 23 24 25 25 26 27 25 27 28 28 29 26 29 27 30 29 30 31 31 1.4201 1.4267 1.4273 1.4444 0.9658 0.9818 1.8359 0.9808 1.8284 1.5094 1.0353 1.7722 0.9847 1.7913 0.9836 0.9653 1.815 0.9797 0.9659 1.7439 0.9867 0.9656 0.9719 0.9724 1.7449 0.9908 1.5642 1.0201 1.5281 1.0305 0.9655 0.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 5 9 10 9 10 10 8 10 10 11 12 14 12 14 14 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 107.9691 108.0404 109.0332 107.74 111.77 112.1367 111.3686 124.029 111.222 104.0736 107.6091 96.8169 113.4142 103.016 102.561 106.1653 104.0577 113.3023 117.9788 118.5838 95.9606 103.7459 100.2269 97.8854 105.7184 110.3972 101.0808 110.9974 96.1552 104.6674 102.9851 101.3636 107.8213 106.2515 106.2081 106.3459 109.9157 105.1514 104.7429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 26 24 23 23 25 25 26 27 29 24 26 24 23 23 25 25 26 27 29 6 7 8 9 10 12 14 18 19 20 6 7 8 9 10 12 14 18 19 20 28 31 30 25 24 26 27 29 30 30 28 31 30 25 24 26 27 29 30 30 1 1 2 7 13 1 6 1 1 1 1 1 2 7 13 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.3834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1697 178.2561 180.6671 182.0518 171.4358 171.5598 170.0891 173.3652 175.5724 172.2765 181.8489 186.0519 176.3596 170.8175 175.1568 184.4175 180.3821 179.4534 180.1375 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 2 2 2 3 3 3 4 4 4 1 1 5 5 9 9 1 1 1 5 5 5 10 10 10 8 8 10 10 6 6 10 10 9 9 11 11 14 14 9 9 11 11 12 12 7 7 12 12 12 12 18 18 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 23 23 23 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 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30 30 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 31 31 31 31 30 30 30 30 30 30 30 30 5 9 10 5 9 10 5 9 10 6 8 6 8 6 8 11 12 14 11 12 14 11 12 14 15 16 15 16 19 20 19 20 7 18 7 18 7 18 13 19 13 19 13 19 17 20 17 20 21 22 21 22 8 20 8 20 8 19 8 19 172.195 -62.4057 52.1672 52.9083 178.3077 -67.1195 -68.2009 57.1984 171.7713 23.5633 -92.4189 -98.4078 145.61 153.3499 37.3677 -108.1002 18.0585 120.248 21.4974 147.6561 -110.1544 131.3794 -102.4619 -0.2724 -0.9716 105.3966 -106.8764 -0.5082 -171.5564 -60.1149 -61.6634 49.7781 -46.0351 54.9353 70.3831 171.3535 -161.2126 -60.2421 -150.664 -37.2022 83.7724 -162.7659 -43.6561 69.8057 32.4753 136.8001 -72.326 31.9989 149.2363 37.6224 49.4772 -62.1366 173.9842 62.9144 63.0861 -47.9837 -0.1642 111.7149 -107.2632 4.6158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00111 0.00134 0.00170 0.00195 0.00246 0.00324 0.00341 0.00350 0.00419 0.00466 0.00576 0.00615 0.00682 0.00719 0.00748 0.00829 0.00862 0.00914 0.01006 0.01043 0.01083 0.01178 0.01196 0.01256 0.01280 0.01384 0.01408 0.01477 0.01539 0.01653 0.01723 0.01829 0.01899 0.02060 0.02108 0.02311 0.02411 0.02682 0.02855 0.03029 0.03339 0.03362 0.03418 0.03573 0.03688 0.04266 0.04754 0.05681 0.05841 0.06025 0.06077 0.06511 0.07148 0.07233 0.07533 0.07994 0.08371 0.09335 0.15317 0.16400 0.18286 0.21861 0.23747 0.25697 0.27372 0.32839 0.33343 0.34553 0.37424 0.38488 0.42390 0.43476 0.43943 0.46210 0.46594 0.47372 0.48886 0.49054 0.49282 0.51485 0.52430 0.52480 0.52579 0.52651 0.52701 0.92404 Angle between quadratic step and forces= 71.53 degrees. 1 2 3 0.00122906 0.00000229 0.00000000 0.00000229 0.00000062 0.00000062 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.68359 2.69614 2.69711 2.72953 1.82503 1.85537 3.46926 1.85353 3.45512 2.85238 1.95639 3.34895 1.86084 3.38505 1.85864 1.82415 3.42979 1.85132 1.82532 3.29546 1.86456 1.82473 1.83668 1.83760 3.29741 1.87234 2.95595 1.92779 2.88766 1.94737 1.82447 1.83746 1.88442 1.88566 1.90299 1.88042 1.95075 1.95715 1.94375 2.16471 1.94119 1.81643 1.87813 1.68977 1.97945 1.79797 1.79003 1.85293 1.81615 1.97750 2.05912 2.06968 1.67483 1.81071 1.74929 1.70842 1.84513 1.92680 1.76419 1.93727 1.67823 1.82679 1.79743 1.76913 1.88184 1.85444 1.85368 1.85609 1.91839 1.83524 1.82811 2.88648 3.03983 3.11116 3.15324 3.17740 2.99212 2.99428 2.96862 3.02579 3.06432 3.00679 3.17386 3.24722 3.07806 2.98133 3.05706 3.21869 3.14826 3.13205 3.14399 3.00537 -1.08918 0.91049 0.92342 3.11206 -1.17146 -1.19033 0.99830 2.99798 0.41126 -1.61301 -1.71754 2.54137 2.67646 0.65219 -1.88670 0.31518 2.09872 0.37520 2.57708 -1.92256 2.29300 -1.78830 -0.00475 -0.01696 1.83952 -1.86535 -0.00887 -2.99422 -1.04920 -1.07623 0.86879 -0.80346 0.95880 1.22842 2.99068 -2.81369 -1.05142 -2.62958 -0.64930 1.46210 -2.84080 -0.76194 1.21834 0.56680 2.38761 -1.26233 0.55849 2.60466 0.65663 0.86354 -1.08449 3.03660 1.09806 1.10106 -0.83747 -0.00287 1.94979 -1.87210 0.08056 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00009 -0.00004 -0.00009 -0.00001 -0.00002 0.00054 0.00001 -0.00031 0.00103 -0.00030 0.00045 -0.00001 0.00012 -0.00002 -0.00000 0.00063 -0.00008 -0.00001 -0.00082 0.00009 -0.00001 -0.00002 0.00003 0.00113 -0.00009 -0.00051 0.00012 0.00050 -0.00010 0.00000 -0.00001 -0.00006 0.00006 -0.00010 -0.00001 0.00010 0.00002 0.00007 0.00029 0.00023 -0.00065 0.00072 -0.00065 -0.00016 -0.00006 -0.00024 0.00008 0.00030 0.00006 0.00403 -0.00337 -0.00057 0.00000 -0.00097 0.00043 -0.00002 -0.00012 -0.00015 -0.00191 0.00026 -0.00002 0.00010 -0.00028 -0.00070 -0.00014 0.00032 0.00004 -0.00172 0.00067 0.00002 -0.00037 0.00013 0.00024 0.00009 0.00026 -0.00066 0.00071 0.00012 -0.00026 -0.00017 0.00031 -0.00032 0.00000 0.00014 0.00007 -0.00041 0.00001 0.00027 -0.00004 -0.00009 0.00073 0.00009 -0.00040 0.00081 0.00017 -0.00031 0.00074 0.00010 -0.00038 0.00047 0.00071 -0.00016 0.00009 0.00060 0.00085 -0.00551 -0.00058 -0.00101 -0.00589 -0.00096 -0.00139 -0.00546 -0.00053 -0.00096 0.00001 -0.00022 0.00052 0.00029 -0.00041 -0.00028 -0.00061 -0.00048 0.00069 -0.00033 0.00307 0.00205 0.00078 -0.00025 0.00076 0.00064 0.00362 0.00350 0.00091 0.00078 0.00057 0.00020 0.00062 0.00025 -0.00044 -0.00009 -0.00069 -0.00035 -0.00072 -0.00098 -0.00055 -0.00081 -0.00000 -0.00006 0.00022 0.00016 0.00019 -0.00009 -0.00004 -0.00009 -0.00001 -0.00002 0.00054 0.00001 -0.00031 0.00103 -0.00030 0.00045 -0.00001 0.00012 -0.00002 -0.00000 0.00063 -0.00008 -0.00001 -0.00082 0.00009 -0.00001 -0.00002 0.00003 0.00113 -0.00009 -0.00051 0.00012 0.00050 -0.00010 0.00000 -0.00001 -0.00006 0.00006 -0.00010 -0.00001 0.00010 0.00002 0.00007 0.00029 0.00023 -0.00065 0.00072 -0.00065 -0.00016 -0.00006 -0.00024 0.00007 0.00030 0.00006 0.00403 -0.00337 -0.00057 0.00000 -0.00097 0.00043 -0.00002 -0.00012 -0.00015 -0.00191 0.00026 -0.00002 0.00010 -0.00028 -0.00070 -0.00014 0.00032 0.00004 -0.00172 0.00067 0.00002 -0.00037 0.00013 0.00024 0.00009 0.00026 -0.00066 0.00071 0.00012 -0.00026 -0.00017 0.00031 -0.00032 0.00000 0.00015 0.00007 -0.00041 0.00001 0.00027 -0.00004 -0.00009 0.00073 0.00009 -0.00040 0.00081 0.00017 -0.00031 0.00074 0.00010 -0.00038 0.00047 0.00071 -0.00016 0.00009 0.00060 0.00085 -0.00551 -0.00058 -0.00101 -0.00589 -0.00096 -0.00139 -0.00546 -0.00053 -0.00096 0.00001 -0.00022 0.00052 0.00029 -0.00041 -0.00028 -0.00061 -0.00048 0.00069 -0.00033 0.00308 0.00205 0.00078 -0.00025 0.00076 0.00064 0.00362 0.00349 0.00091 0.00078 0.00057 0.00020 0.00062 0.00025 -0.00044 -0.00009 -0.00069 -0.00035 -0.00072 -0.00098 -0.00055 -0.00081 -0.00000 -0.00006 0.00022 0.00016 2.68378 2.69604 2.69707 2.72945 1.82502 1.85535 3.46980 1.85354 3.45481 2.85341 1.95609 3.34940 1.86082 3.38518 1.85863 1.82415 3.43042 1.85124 1.82531 3.29464 1.86465 1.82472 1.83666 1.83763 3.29854 1.87225 2.95544 1.92792 2.88816 1.94727 1.82448 1.83744 1.88435 1.88572 1.90289 1.88041 1.95085 1.95717 1.94382 2.16501 1.94142 1.81578 1.87886 1.68913 1.97929 1.79791 1.78979 1.85301 1.81645 1.97755 2.06315 2.06631 1.67426 1.81071 1.74832 1.70885 1.84512 1.92667 1.76405 1.93536 1.67848 1.82677 1.79753 1.76885 1.88114 1.85429 1.85400 1.85612 1.91667 1.83591 1.82813 2.88612 3.03997 3.11139 3.15333 3.17766 2.99145 2.99499 2.96874 3.02553 3.06415 3.00710 3.17354 3.24722 3.07820 2.98139 3.05665 3.21870 3.14853 3.13201 3.14391 3.00610 -1.08909 0.91009 0.92424 3.11223 -1.17177 -1.18959 0.99841 2.99759 0.41172 -1.61230 -1.71770 2.54146 2.67706 0.65304 -1.89221 0.31460 2.09771 0.36931 2.57613 -1.92394 2.28755 -1.78882 -0.00571 -0.01694 1.83930 -1.86482 -0.00858 -2.99463 -1.04948 -1.07684 0.86831 -0.80277 0.95847 1.23149 2.99274 -2.81292 -1.05167 -2.62882 -0.64866 1.46572 -2.83731 -0.76104 1.21912 0.56737 2.38781 -1.26170 0.55873 2.60423 0.65654 0.86285 -1.08484 3.03588 1.09709 1.10051 -0.83828 -0.00287 1.94973 -1.87188 0.08072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.008056 0.001229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.900876e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.8077544124 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) -0.0337350376 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.420093 0.000000 1.426734 2.302683 0.000000 1.427250 2.304142 2.305110 0.000000 2.008869 3.179366 2.556324 2.668644 0.000000 3.420640 3.280376 3.376245 4.844834 3.546670 0.000000 4.019614 3.542330 5.401612 3.728896 4.853696 6.062619 0.000000 4.059290 3.578702 4.685106 5.292117 4.083116 2.102402 5.106688 0.000000 2.844628 3.246291 4.073815 3.262756 2.214887 4.128761 3.262061 3.460068 0.000000 2.677349 2.893685 3.114182 3.978194 2.277749 1.538287 5.084403 1.972672 2.665144 0.000000 4.233869 4.697852 5.459513 4.291014 3.318594 5.576910 3.629977 4.678312 1.559085 4.075307 0.000000 4.078366 3.798590 5.490742 4.121541 4.312847 5.520803 1.542229 4.270814 2.265390 4.358095 2.422763 0.000000 6.193079 5.879508 7.337152 6.834500 5.723304 5.658801 4.855218 3.707127 3.812885 4.738650 3.722842 3.442464 0.000000 4.863554 4.803387 6.011580 5.477517 4.211371 4.756263 4.136942 3.144146 2.317195 3.560254 2.362992 2.644350 1.556573 0.000000 3.864658 3.370558 3.298692 5.119875 4.905010 2.360753 6.751210 3.942890 5.724822 3.558873 7.279530 6.728119 7.536448 6.698776 0.000000 2.756005 2.825518 1.919502 4.011188 3.615466 2.167401 6.301163 3.983177 4.867308 2.845061 6.391227 6.226272 7.341747 6.242625 1.533723 0.000000 3.080042 1.831284 4.063443 3.816428 4.348871 3.663131 3.024506 2.965946 3.479839 3.371373 4.760437 3.159122 4.808793 4.154217 4.022538 4.054497 0.000000 4.021663 3.049967 5.247212 4.453211 4.924674 4.772640 2.148145 3.478983 3.364102 4.155914 4.221378 2.115075 3.902385 3.505022 5.507929 5.463075 1.536309 0.000000 4.922749 4.442695 5.855757 5.897143 4.747376 3.703971 4.718913 1.644267 3.353759 3.118542 4.108647 3.583159 2.105461 2.003394 5.516594 5.492327 3.410061 3.149946 0.000000 4.242609 3.356582 5.163468 5.215341 4.754286 3.373199 4.024910 1.652064 3.545078 3.107584 4.641525 3.396324 3.354412 3.094994 4.550052 4.740026 1.966265 2.059967 1.641450 0.000000 4.004766 3.517444 5.056305 3.257001 5.482834 6.731708 2.340442 6.406145 4.747926 6.027617 5.396601 3.781821 7.068413 6.213134 6.663457 6.194982 3.717210 3.667635 6.512973 5.438756 0.000000 2.792670 2.787200 3.944730 1.870902 4.051080 5.852134 2.284230 5.706138 3.560188 4.953601 4.275115 3.259928 6.520234 5.402393 6.094656 5.330827 3.505056 3.631357 5.914870 5.077533 1.534724 0.000000 1.444406 2.332557 2.377076 2.382644 0.965764 3.072232 4.135143 3.388634 1.772189 1.791294 3.189358 3.649149 5.194855 3.753747 4.375513 3.266223 3.384226 4.007587 4.072626 3.876482 4.835979 3.519594 0.000000 3.496239 3.452993 3.759193 4.857593 3.230517 0.981820 5.718403 1.509413 3.484672 0.983552 4.829383 4.958161 4.798848 3.870801 3.303933 2.965021 3.627303 4.461157 2.946670 2.987823 6.704526 5.757219 2.766321 0.000000 3.765639 4.001659 5.041479 4.039809 3.143719 4.861593 3.136718 3.814871 0.984713 3.429624 0.965301 1.814966 3.163573 1.743883 6.534600 5.782722 3.870130 3.348256 3.255458 3.679610 4.998860 3.970758 2.755682 4.124898 0.000000 4.423092 3.885643 5.821632 4.380313 5.019059 5.941325 0.980844 4.678475 3.126393 4.948715 3.381471 0.979675 3.961800 3.436366 6.869360 6.513573 3.002001 1.744916 4.025936 3.510989 3.277149 3.169926 4.273391 5.485783 2.785503 0.000000 5.530253 5.332119 6.591893 6.281217 4.922524 4.833564 4.839320 2.995167 3.202200 3.866800 3.333359 3.398880 0.965916 0.986683 6.833706 6.558215 4.473507 3.841263 1.564222 3.011729 6.926252 6.214947 4.438122 3.931905 2.721870 4.052156 0.000000 3.564630 3.411814 2.878723 4.888277 4.267011 1.835851 6.811106 3.764259 5.337043 3.000417 6.866841 6.639381 7.349921 6.394336 0.965606 0.971927 4.274880 5.690515 5.374608 4.653659 6.858832 6.083805 3.876991 2.791156 6.193120 6.914131 6.566227 0.000000 3.948559 2.783850 4.990029 4.627729 4.988684 4.165718 3.019950 2.977154 3.749082 3.852843 4.837835 2.991318 4.241352 3.881612 4.721497 4.887875 0.972414 0.990799 3.009750 1.528086 4.126363 4.083677 4.031297 3.990765 3.908861 2.726254 4.066994 4.995987 0.000000 4.650044 3.978847 5.449529 5.746371 4.792621 3.091101 4.840698 1.035276 3.711348 2.886085 4.745164 3.969949 3.075985 2.896650 4.667556 4.846387 2.884163 3.010849 1.020143 1.030506 6.350382 5.835354 4.029772 2.541246 3.831241 4.265340 2.580201 4.635777 2.556753 0.000000 3.680719 3.446387 4.870837 2.842129 4.877167 6.524133 1.828369 6.125591 4.023700 5.626936 4.529307 3.133535 6.527413 5.575150 6.768525 6.141659 3.727829 3.524054 6.128803 5.262295 0.965469 0.972341 4.298155 6.381249 4.226545 2.805619 6.363835 6.836259 4.118851 6.096294 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6404,.7482,-.4742;-1.1813,.56,.8564;-2.997,.3107,-.5378;-1.6212,2.1475,-.7547;-1.1458,.0057,-2.2741;-1.4425,-2.6194,.0922;1.7988,2.4682,.6964;.6304,-2.4953,.4207;.939,.3047,-1.5885;-.648,-1.7084,-.8592;2.0561,.8376,-2.5365;2.3832,1.3508,-.1915;4.0828,-1.6145,-.6029;2.8183,-1.0168,-1.286;-3.0711,-2.0944,1.7186;-3.1896,-1.3679,.3731;.3012,.0957,1.826;1.7596,.5511,1.6646;2.2362,-2.2059,.2176;1.4273,-1.4696,1.4415;.0472,3.7907,1.5091;-.3267,3.1247,.1779;-.7938,.0008,-1.3748;-.612,-2.5931,-.4309;1.9127,.4212,-1.6776;2.502,1.7847,.6788;3.2149,-1.856,-.9513;-3.1101,-2.2529,.7669;1.1996,-.123,2.127;1.5216,-2.3589,.9294;.3825,3.622,.6196; 0.4910671 0.4308620 0.3025092 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= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04214559815 -1013.04214560 1 1.009733489080e+03 -4.573686903578e+03 1.464124981566e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.41D+01 9.89D-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= 1.88D+00 1.27D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.30D-02 1.58D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 7.18D-05 7.29D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-07 3.33D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.98D-10 1.50D-06. 9 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.89D-13 4.56D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.44D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 544 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.414 0.043 116.255 -0.953 -0.281 113.789 111.724 0.008 108.085 -0.241 -0.885 108.410 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10929.900S Wed Mar 13 18:37:45 2024 -24.64885 -24.64668 -24.64610 -19.17024 -19.13544 -19.13460 -19.13198 -19.13039 -19.12854 -19.12672 -19.12658 -19.11365 -6.85907 -1.20183 -1.15901 -1.15636 -1.07569 -1.03018 -1.02552 -1.02286 -1.01889 -1.01704 -1.01071 -1.00487 -0.99571 -0.58171 -0.56785 -0.56611 -0.54884 -0.54495 -0.54105 -0.53716 -0.53641 -0.53245 -0.52385 -0.52027 -0.50423 -0.49623 -0.44421 -0.43955 -0.43185 -0.42585 -0.42057 -0.41611 -0.41183 -0.40811 -0.40282 -0.39494 -0.39097 -0.38673 -0.38190 -0.37402 -0.36171 -0.33767 -0.33323 -0.33100 -0.33066 -0.32747 -0.32727 -0.32407 -0.31505 -0.00743 0.01808 0.02263 0.02629 0.05302 0.07009 0.07683 0.08197 0.08817 0.09843 0.11770 0.12400 0.12503 0.12804 0.13211 0.13532 0.13607 0.15576 0.15673 0.16089 0.16431 0.17167 0.17505 0.17821 0.18470 0.18665 0.19023 0.19659 0.19842 0.20874 0.21420 0.22323 0.22610 0.23341 0.23648 0.23816 0.24577 0.24749 0.26036 0.26260 0.26432 0.26790 0.27342 0.27729 0.28110 0.28888 0.28973 0.29217 0.29282 0.30001 0.30537 0.30815 0.30859 0.31784 0.32316 0.33986 0.34538 0.34799 0.36338 0.36734 0.37593 0.39903 0.40970 0.42672 0.43270 0.44051 0.45410 0.46253 0.46719 0.49330 0.50236 0.50739 0.50958 0.51506 0.52260 0.54102 0.54673 0.56038 0.56650 0.56784 0.57257 0.58200 0.59778 0.60591 0.61386 0.62454 0.62818 0.63438 0.63734 0.65204 0.66577 0.67371 0.68687 0.70410 0.70887 0.77689 0.93824 0.94863 0.95742 0.96412 0.97165 0.98444 0.99042 0.99351 0.99785 1.00333 1.01010 1.02547 1.02967 1.04709 1.04980 1.06656 1.07319 1.07817 1.08125 1.08875 1.10132 1.10884 1.11179 1.11619 1.12486 1.12780 1.17016 1.18296 1.20114 1.21107 1.22769 1.23955 1.25018 1.26139 1.27760 1.28613 1.30683 1.31553 1.32964 1.33569 1.33715 1.34525 1.34982 1.35805 1.36587 1.38500 1.38889 1.39312 1.40509 1.41102 1.41452 1.42614 1.44068 1.44619 1.45284 1.46088 1.46646 1.48451 1.49044 1.49828 1.51981 1.53286 1.54714 1.57132 1.58122 1.59222 1.59726 1.61168 1.63395 1.64377 1.65795 1.66963 1.67996 1.69181 1.69768 1.72234 1.73519 1.73802 1.74697 1.78764 1.79264 1.80882 1.82288 1.83137 1.88722 1.93354 2.01287 2.01915 2.03086 2.03450 2.05959 2.09913 2.12515 2.15004 2.20917 2.22990 2.24347 2.26539 2.27235 2.29534 2.30136 2.31297 2.34403 2.35738 2.38525 2.41412 2.41970 2.45672 2.48516 2.51272 2.57628 2.58214 2.59461 2.63622 2.69076 2.69706 2.70099 2.71514 2.73216 2.74570 2.75861 2.76534 2.79003 2.80121 2.81070 2.85114 2.86593 2.92722 3.07681 3.08569 3.08926 3.09193 3.10842 3.11762 3.12360 3.13264 3.13567 3.14565 3.14962 3.15297 3.16434 3.17523 3.18734 3.19112 3.23809 3.28428 3.29472 3.30833 3.31068 3.31494 3.32259 3.34011 3.35947 3.37147 3.49293 3.53013 3.66256 3.68488 3.69653 3.70619 3.72267 3.73354 3.75658 3.77940 3.80114 3.82243 3.82611 3.83746 3.85392 3.85716 3.88453 3.89211 3.89429 3.90699 3.91243 3.92300 3.92775 3.94851 3.95054 3.95746 3.96248 3.97695 4.09743 4.21167 4.23410 4.36354 4.64540 4.67658 4.96796 4.99396 5.00239 5.00450 5.01363 5.04190 5.04887 5.14694 5.18762 5.34644 5.37316 5.37626 5.37976 5.40609 5.44139 5.46206 5.49930 5.56565 5.62574 5.63544 5.64714 5.67837 5.69774 5.71963 5.73018 5.74846 5.75558 6.33760 6.34838 6.40112 6.40999 6.43943 6.47969 6.49619 6.65391 6.68163 14.55616 49.86591 49.88508 49.89120 49.91103 49.92237 49.93126 49.94100 49.97219 49.97641 66.83104 66.84501 66.86586 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 1.006311 -0.485829 -0.455953 -0.442310 0.324619 0.429785 0.413734 0.519558 0.371442 0.406919 0.347101 0.390820 0.326271 0.410543 0.308007 0.312913 0.317906 0.402537 0.498099 0.461208 0.311117 0.332853 -0.773282 -0.828823 -0.699089 -0.809807 -0.724866 -0.641786 -0.691820 -0.667283 -0.670891 -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 1.006311 -0.485829 -0.455953 -0.442310 -0.448664 0.007881 0.019453 -0.005254 0.011947 -0.020866 0.028622 0.811581 -0.026921 0.00000 1.51657343e+00 -4.14696139e-01 -9.02662117e-01 1.19414121e+02 4.29171608e-02 1.16255114e+02 -9.53008051e-01 -2.80553778e-01 1.13788841e+02 -6.5205 -0.0010 -0.0008 -0.0006 10.3923 13.7380 32.3727 37.2588 45.3983 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 32.0472 37.2087 45.3941 51.6693 57.4945 66.5245 72.0000 75.5691 80.8381 91.1979 110.6278 125.3790 147.2157 160.5309 172.4950 182.4454 190.9963 195.8723 204.4838 225.8732 234.4527 243.6492 247.7938 264.0596 290.9222 303.3287 314.6369 327.1424 336.6440 341.6433 348.4381 358.0189 405.0058 459.1057 463.7482 469.0456 486.2669 493.1466 507.1320 512.5344 526.7628 580.8540 597.6205 632.3734 654.7017 694.9968 708.6846 740.0835 745.3623 776.8008 779.5732 860.6937 904.3853 936.4497 958.3792 973.2174 1023.4543 1040.3799 1143.1973 1383.6917 1603.9263 1608.8580 1609.9093 1625.0309 1658.6313 1668.2215 1670.0010 1748.0863 1765.9251 2404.3797 2545.9288 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scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF307 water 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 1086.8077544124 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) -0.0337350376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420093 0.000000 1.426734 2.302683 0.000000 1.427250 2.304142 2.305110 0.000000 2.008869 3.179366 2.556324 2.668644 0.000000 3.420640 3.280376 3.376245 4.844834 3.546670 0.000000 4.019614 3.542330 5.401612 3.728896 4.853696 6.062619 0.000000 4.059290 3.578702 4.685106 5.292117 4.083116 2.102402 5.106688 0.000000 2.844628 3.246291 4.073815 3.262756 2.214887 4.128761 3.262061 3.460068 0.000000 2.677349 2.893685 3.114182 3.978194 2.277749 1.538287 5.084403 1.972672 2.665144 0.000000 4.233869 4.697852 5.459513 4.291014 3.318594 5.576910 3.629977 4.678312 1.559085 4.075307 0.000000 4.078366 3.798590 5.490742 4.121541 4.312847 5.520803 1.542229 4.270814 2.265390 4.358095 2.422763 0.000000 6.193079 5.879508 7.337152 6.834500 5.723304 5.658801 4.855218 3.707127 3.812885 4.738650 3.722842 3.442464 0.000000 4.863554 4.803387 6.011580 5.477517 4.211371 4.756263 4.136942 3.144146 2.317195 3.560254 2.362992 2.644350 1.556573 0.000000 3.864658 3.370558 3.298692 5.119875 4.905010 2.360753 6.751210 3.942890 5.724822 3.558873 7.279530 6.728119 7.536448 6.698776 0.000000 2.756005 2.825518 1.919502 4.011188 3.615466 2.167401 6.301163 3.983177 4.867308 2.845061 6.391227 6.226272 7.341747 6.242625 1.533723 0.000000 3.080042 1.831284 4.063443 3.816428 4.348871 3.663131 3.024506 2.965946 3.479839 3.371373 4.760437 3.159122 4.808793 4.154217 4.022538 4.054497 0.000000 4.021663 3.049967 5.247212 4.453211 4.924674 4.772640 2.148145 3.478983 3.364102 4.155914 4.221378 2.115075 3.902385 3.505022 5.507929 5.463075 1.536309 0.000000 4.922749 4.442695 5.855757 5.897143 4.747376 3.703971 4.718913 1.644267 3.353759 3.118542 4.108647 3.583159 2.105461 2.003394 5.516594 5.492327 3.410061 3.149946 0.000000 4.242609 3.356582 5.163468 5.215341 4.754286 3.373199 4.024910 1.652064 3.545078 3.107584 4.641525 3.396324 3.354412 3.094994 4.550052 4.740026 1.966265 2.059967 1.641450 0.000000 4.004766 3.517444 5.056305 3.257001 5.482834 6.731708 2.340442 6.406145 4.747926 6.027617 5.396601 3.781821 7.068413 6.213134 6.663457 6.194982 3.717210 3.667635 6.512973 5.438756 0.000000 2.792670 2.787200 3.944730 1.870902 4.051080 5.852134 2.284230 5.706138 3.560188 4.953601 4.275115 3.259928 6.520234 5.402393 6.094656 5.330827 3.505056 3.631357 5.914870 5.077533 1.534724 0.000000 1.444406 2.332557 2.377076 2.382644 0.965764 3.072232 4.135143 3.388634 1.772189 1.791294 3.189358 3.649149 5.194855 3.753747 4.375513 3.266223 3.384226 4.007587 4.072626 3.876482 4.835979 3.519594 0.000000 3.496239 3.452993 3.759193 4.857593 3.230517 0.981820 5.718403 1.509413 3.484672 0.983552 4.829383 4.958161 4.798848 3.870801 3.303933 2.965021 3.627303 4.461157 2.946670 2.987823 6.704526 5.757219 2.766321 0.000000 3.765639 4.001659 5.041479 4.039809 3.143719 4.861593 3.136718 3.814871 0.984713 3.429624 0.965301 1.814966 3.163573 1.743883 6.534600 5.782722 3.870130 3.348256 3.255458 3.679610 4.998860 3.970758 2.755682 4.124898 0.000000 4.423092 3.885643 5.821632 4.380313 5.019059 5.941325 0.980844 4.678475 3.126393 4.948715 3.381471 0.979675 3.961800 3.436366 6.869360 6.513573 3.002001 1.744916 4.025936 3.510989 3.277149 3.169926 4.273391 5.485783 2.785503 0.000000 5.530253 5.332119 6.591893 6.281217 4.922524 4.833564 4.839320 2.995167 3.202200 3.866800 3.333359 3.398880 0.965916 0.986683 6.833706 6.558215 4.473507 3.841263 1.564222 3.011729 6.926252 6.214947 4.438122 3.931905 2.721870 4.052156 0.000000 3.564630 3.411814 2.878723 4.888277 4.267011 1.835851 6.811106 3.764259 5.337043 3.000417 6.866841 6.639381 7.349921 6.394336 0.965606 0.971927 4.274880 5.690515 5.374608 4.653659 6.858832 6.083805 3.876991 2.791156 6.193120 6.914131 6.566227 0.000000 3.948559 2.783850 4.990029 4.627729 4.988684 4.165718 3.019950 2.977154 3.749082 3.852843 4.837835 2.991318 4.241352 3.881612 4.721497 4.887875 0.972414 0.990799 3.009750 1.528086 4.126363 4.083677 4.031297 3.990765 3.908861 2.726254 4.066994 4.995987 0.000000 4.650044 3.978847 5.449529 5.746371 4.792621 3.091101 4.840698 1.035276 3.711348 2.886085 4.745164 3.969949 3.075985 2.896650 4.667556 4.846387 2.884163 3.010849 1.020143 1.030506 6.350382 5.835354 4.029772 2.541246 3.831241 4.265340 2.580201 4.635777 2.556753 0.000000 3.680719 3.446387 4.870837 2.842129 4.877167 6.524133 1.828369 6.125591 4.023700 5.626936 4.529307 3.133535 6.527413 5.575150 6.768525 6.141659 3.727829 3.524054 6.128803 5.262295 0.965469 0.972341 4.298155 6.381249 4.226545 2.805619 6.363835 6.836259 4.118851 6.096294 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6404,.7482,-.4742;-1.1813,.56,.8564;-2.997,.3107,-.5378;-1.6212,2.1475,-.7547;-1.1458,.0057,-2.2741;-1.4425,-2.6194,.0922;1.7988,2.4682,.6964;.6304,-2.4953,.4207;.939,.3047,-1.5885;-.648,-1.7084,-.8592;2.0561,.8376,-2.5365;2.3832,1.3508,-.1915;4.0828,-1.6145,-.6029;2.8183,-1.0168,-1.286;-3.0711,-2.0944,1.7186;-3.1896,-1.3679,.3731;.3012,.0957,1.826;1.7596,.5511,1.6646;2.2362,-2.2059,.2176;1.4273,-1.4696,1.4415;.0472,3.7907,1.5091;-.3267,3.1247,.1779;-.7938,.0008,-1.3748;-.612,-2.5931,-.4309;1.9127,.4212,-1.6776;2.502,1.7847,.6788;3.2149,-1.856,-.9513;-3.1101,-2.2529,.7669;1.1996,-.123,2.127;1.5216,-2.3589,.9294;.3825,3.622,.6196; 0.4910671 0.4308620 0.3025092 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= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04214559809 -1013.04214559815 -0.000000000052 -1013.04214560 2 1.009733484596e+03 -4.573686893417e+03 1.464124975888e+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 1.006311 -0.485829 -0.455953 -0.442310 0.324619 0.429785 0.413734 0.519558 0.371441 0.406920 0.347100 0.390820 0.326271 0.410543 0.308007 0.312913 0.317906 0.402536 0.498099 0.461208 0.311117 0.332853 -0.773282 -0.828824 -0.699087 -0.809808 -0.724866 -0.641786 -0.691820 -0.667284 -0.670890 -0.00000 3.8547 -1.0540 -2.2943 4.6080 -89.5961 -105.2954 -70.8529 -6.3857 -13.6232 -3.0828 -1.0146 -16.7139 17.7286 -6.3857 -13.6232 -3.0828 80.4476 19.7390 -45.4663 -7.8051 -21.7372 -4.0395 -23.2016 21.5708 38.8145 -13.8864 -1971.0096 -2085.9778 -579.9795 -190.4500 -108.1192 -101.7005 49.3178 -81.7620 -25.0103 -780.3717 -407.7540 -358.0819 -63.1030 -33.5170 58.8960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF307 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0421456 RMSD=8.087e-09 Dipole=0.8944566,1.56314,-0.2081031 Quadrupole=-2.195773,4.0845895,-1.8888166,13.1192733,9.8819281,3.5262812 PG=C01 [X(B1F3H18O9)] 0 -0.1328532947 -1.2717077162 1.3210660292 0 -0.585001482 -1.4633685732 -0.0114094314 0 -1.1549376589 -1.7327613205 2.203302886 0 1.0168614671 -2.0936183848 1.5202204225 0 0.3515717363 0.3176796735 2.450108199 0 -2.7225092688 0.8962713016 0.7785440198 0 2.477977085 -0.9660159994 -1.7198902861 0 -1.6555424009 1.8709773622 -0.7484222336 0 1.4017187061 1.0221443055 0.6316895219 0 -1.2287101509 1.1548048877 1.0394100995 0 2.7918463816 1.7251147223 0.6958984739 0 2.3519840729 0.5294987359 -1.3648796256 0 1.2765868444 3.7263813871 -2.0533690433 0 1.3208363735 2.8842936114 -0.7449919334 0 -3.9023455113 -1.1267668085 0.4811261687 0 -2.8678754733 -1.0987207121 1.6131112615 0 -0.5356133372 -0.7122724903 -1.6808458241 0 0.649295097 -0.105053752 -2.4473469602 0 -0.4947721944 2.695761192 -1.5705888262 0 -0.9095222489 1.1821715775 -2.0516171189 0 2.1573172829 -3.2468219951 -1.3042328043 0 2.0324245603 -2.421251738 -0.016516927 0 0.1576103977 0.1286941499 1.5230894649 0 -2.0356808138 1.5916550131 0.6853842636 0 2.0481758065 1.5475650439 0.1066313943 0 2.3649574459 -0.0822188609 -2.1299917549 0 0.7806492281 3.5409834171 -1.2454903909 0 -3.6370665456 -0.6210772233 1.2597785905 0 -0.3389618611 -0.1734568397 -2.4660808609 0 -1.2913646665 2.0710680691 -1.6966498358 0 2.5902774227 -2.5440950357 -0.803381939 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 scrf=(smd,Solvent=Water) 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:-.1329,-1.2717,1.3211;-.585,-1.4634,-.0114;-1.1549,-1.7328,2.2033;1.0169,-2.0936,1.5202;.3516,.3177,2.4501;-2.7225,.8963,.7785;2.478,-.966,-1.7199;-1.6555,1.871,-.7484;1.4017,1.0221,.6317;-1.2287,1.1548,1.0394;2.7918,1.7251,.6959;2.352,.5295,-1.3649;1.2766,3.7264,-2.0534;1.3208,2.8843,-.745;-3.9023,-1.1268,.4811;-2.8679,-1.0987,1.6131;-.5356,-.7123,-1.6808;.6493,-.1051,-2.4473;-.4948,2.6958,-1.5706;-.9095,1.1822,-2.0516;2.1573,-3.2468,-1.3042;2.0324,-2.4213,-.0165;.1576,.1287,1.5231;-2.0357,1.5917,.6854;2.0482,1.5476,.1066;2.365,-.0822,-2.13;.7806,3.541,-1.2455;-3.6371,-.6211,1.2598;-.339,-.1735,-2.4661;-1.2914,2.0711,-1.6966;2.5903,-2.5441,-.8034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF307 water 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 1086.8077544124 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) -0.0337350376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420093 0.000000 1.426734 2.302683 0.000000 1.427250 2.304142 2.305110 0.000000 2.008869 3.179366 2.556324 2.668644 0.000000 3.420640 3.280376 3.376245 4.844834 3.546670 0.000000 4.019614 3.542330 5.401612 3.728896 4.853696 6.062619 0.000000 4.059290 3.578702 4.685106 5.292117 4.083116 2.102402 5.106688 0.000000 2.844628 3.246291 4.073815 3.262756 2.214887 4.128761 3.262061 3.460068 0.000000 2.677349 2.893685 3.114182 3.978194 2.277749 1.538287 5.084403 1.972672 2.665144 0.000000 4.233869 4.697852 5.459513 4.291014 3.318594 5.576910 3.629977 4.678312 1.559085 4.075307 0.000000 4.078366 3.798590 5.490742 4.121541 4.312847 5.520803 1.542229 4.270814 2.265390 4.358095 2.422763 0.000000 6.193079 5.879508 7.337152 6.834500 5.723304 5.658801 4.855218 3.707127 3.812885 4.738650 3.722842 3.442464 0.000000 4.863554 4.803387 6.011580 5.477517 4.211371 4.756263 4.136942 3.144146 2.317195 3.560254 2.362992 2.644350 1.556573 0.000000 3.864658 3.370558 3.298692 5.119875 4.905010 2.360753 6.751210 3.942890 5.724822 3.558873 7.279530 6.728119 7.536448 6.698776 0.000000 2.756005 2.825518 1.919502 4.011188 3.615466 2.167401 6.301163 3.983177 4.867308 2.845061 6.391227 6.226272 7.341747 6.242625 1.533723 0.000000 3.080042 1.831284 4.063443 3.816428 4.348871 3.663131 3.024506 2.965946 3.479839 3.371373 4.760437 3.159122 4.808793 4.154217 4.022538 4.054497 0.000000 4.021663 3.049967 5.247212 4.453211 4.924674 4.772640 2.148145 3.478983 3.364102 4.155914 4.221378 2.115075 3.902385 3.505022 5.507929 5.463075 1.536309 0.000000 4.922749 4.442695 5.855757 5.897143 4.747376 3.703971 4.718913 1.644267 3.353759 3.118542 4.108647 3.583159 2.105461 2.003394 5.516594 5.492327 3.410061 3.149946 0.000000 4.242609 3.356582 5.163468 5.215341 4.754286 3.373199 4.024910 1.652064 3.545078 3.107584 4.641525 3.396324 3.354412 3.094994 4.550052 4.740026 1.966265 2.059967 1.641450 0.000000 4.004766 3.517444 5.056305 3.257001 5.482834 6.731708 2.340442 6.406145 4.747926 6.027617 5.396601 3.781821 7.068413 6.213134 6.663457 6.194982 3.717210 3.667635 6.512973 5.438756 0.000000 2.792670 2.787200 3.944730 1.870902 4.051080 5.852134 2.284230 5.706138 3.560188 4.953601 4.275115 3.259928 6.520234 5.402393 6.094656 5.330827 3.505056 3.631357 5.914870 5.077533 1.534724 0.000000 1.444406 2.332557 2.377076 2.382644 0.965764 3.072232 4.135143 3.388634 1.772189 1.791294 3.189358 3.649149 5.194855 3.753747 4.375513 3.266223 3.384226 4.007587 4.072626 3.876482 4.835979 3.519594 0.000000 3.496239 3.452993 3.759193 4.857593 3.230517 0.981820 5.718403 1.509413 3.484672 0.983552 4.829383 4.958161 4.798848 3.870801 3.303933 2.965021 3.627303 4.461157 2.946670 2.987823 6.704526 5.757219 2.766321 0.000000 3.765639 4.001659 5.041479 4.039809 3.143719 4.861593 3.136718 3.814871 0.984713 3.429624 0.965301 1.814966 3.163573 1.743883 6.534600 5.782722 3.870130 3.348256 3.255458 3.679610 4.998860 3.970758 2.755682 4.124898 0.000000 4.423092 3.885643 5.821632 4.380313 5.019059 5.941325 0.980844 4.678475 3.126393 4.948715 3.381471 0.979675 3.961800 3.436366 6.869360 6.513573 3.002001 1.744916 4.025936 3.510989 3.277149 3.169926 4.273391 5.485783 2.785503 0.000000 5.530253 5.332119 6.591893 6.281217 4.922524 4.833564 4.839320 2.995167 3.202200 3.866800 3.333359 3.398880 0.965916 0.986683 6.833706 6.558215 4.473507 3.841263 1.564222 3.011729 6.926252 6.214947 4.438122 3.931905 2.721870 4.052156 0.000000 3.564630 3.411814 2.878723 4.888277 4.267011 1.835851 6.811106 3.764259 5.337043 3.000417 6.866841 6.639381 7.349921 6.394336 0.965606 0.971927 4.274880 5.690515 5.374608 4.653659 6.858832 6.083805 3.876991 2.791156 6.193120 6.914131 6.566227 0.000000 3.948559 2.783850 4.990029 4.627729 4.988684 4.165718 3.019950 2.977154 3.749082 3.852843 4.837835 2.991318 4.241352 3.881612 4.721497 4.887875 0.972414 0.990799 3.009750 1.528086 4.126363 4.083677 4.031297 3.990765 3.908861 2.726254 4.066994 4.995987 0.000000 4.650044 3.978847 5.449529 5.746371 4.792621 3.091101 4.840698 1.035276 3.711348 2.886085 4.745164 3.969949 3.075985 2.896650 4.667556 4.846387 2.884163 3.010849 1.020143 1.030506 6.350382 5.835354 4.029772 2.541246 3.831241 4.265340 2.580201 4.635777 2.556753 0.000000 3.680719 3.446387 4.870837 2.842129 4.877167 6.524133 1.828369 6.125591 4.023700 5.626936 4.529307 3.133535 6.527413 5.575150 6.768525 6.141659 3.727829 3.524054 6.128803 5.262295 0.965469 0.972341 4.298155 6.381249 4.226545 2.805619 6.363835 6.836259 4.118851 6.096294 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6404,.7482,-.4742;-1.1813,.56,.8564;-2.997,.3107,-.5378;-1.6212,2.1475,-.7547;-1.1458,.0057,-2.2741;-1.4425,-2.6194,.0922;1.7988,2.4682,.6964;.6304,-2.4953,.4207;.939,.3047,-1.5885;-.648,-1.7084,-.8592;2.0561,.8376,-2.5365;2.3832,1.3508,-.1915;4.0828,-1.6145,-.6029;2.8183,-1.0168,-1.286;-3.0711,-2.0944,1.7186;-3.1896,-1.3679,.3731;.3012,.0957,1.826;1.7596,.5511,1.6646;2.2362,-2.2059,.2176;1.4273,-1.4696,1.4415;.0472,3.7907,1.5091;-.3267,3.1247,.1779;-.7938,.0008,-1.3748;-.612,-2.5931,-.4309;1.9127,.4212,-1.6776;2.502,1.7847,.6788;3.2149,-1.856,-.9513;-3.1101,-2.2529,.7669;1.1996,-.123,2.127;1.5216,-2.3589,.9294;.3825,3.622,.6196; 0.4910671 0.4308620 0.3025092 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= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04214559809 -1013.04214559811 -0.000000000021 -1013.04214560 2 1.009733484596e+03 -4.573686893417e+03 1.464124975888e+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. PT3917.500S Wed Mar 13 18:47:31 2024 -24.64885 -24.64668 -24.64610 -19.17024 -19.13544 -19.13459 -19.13198 -19.13039 -19.12854 -19.12672 -19.12658 -19.11365 -6.85907 -1.20183 -1.15901 -1.15636 -1.07569 -1.03018 -1.02552 -1.02286 -1.01889 -1.01704 -1.01071 -1.00487 -0.99571 -0.58171 -0.56785 -0.56611 -0.54884 -0.54495 -0.54105 -0.53716 -0.53641 -0.53245 -0.52385 -0.52027 -0.50423 -0.49623 -0.44421 -0.43955 -0.43185 -0.42585 -0.42057 -0.41611 -0.41183 -0.40811 -0.40282 -0.39494 -0.39097 -0.38673 -0.38190 -0.37402 -0.36171 -0.33767 -0.33323 -0.33100 -0.33066 -0.32747 -0.32727 -0.32407 -0.31505 -0.00743 0.01808 0.02263 0.02629 0.05302 0.07009 0.07683 0.08197 0.08817 0.09843 0.11770 0.12400 0.12503 0.12804 0.13211 0.13532 0.13607 0.15576 0.15673 0.16089 0.16431 0.17167 0.17505 0.17821 0.18470 0.18665 0.19023 0.19659 0.19842 0.20874 0.21420 0.22323 0.22610 0.23341 0.23648 0.23816 0.24577 0.24749 0.26036 0.26260 0.26432 0.26790 0.27342 0.27729 0.28110 0.28888 0.28973 0.29217 0.29282 0.30001 0.30537 0.30815 0.30859 0.31784 0.32316 0.33986 0.34538 0.34799 0.36338 0.36734 0.37593 0.39903 0.40970 0.42672 0.43270 0.44051 0.45410 0.46253 0.46719 0.49330 0.50236 0.50739 0.50958 0.51506 0.52260 0.54102 0.54673 0.56038 0.56650 0.56784 0.57257 0.58200 0.59778 0.60591 0.61386 0.62454 0.62818 0.63438 0.63734 0.65204 0.66577 0.67371 0.68687 0.70410 0.70887 0.77689 0.93824 0.94863 0.95742 0.96412 0.97165 0.98444 0.99042 0.99351 0.99785 1.00333 1.01010 1.02547 1.02967 1.04709 1.04980 1.06656 1.07319 1.07817 1.08125 1.08875 1.10132 1.10884 1.11179 1.11619 1.12486 1.12780 1.17016 1.18296 1.20114 1.21107 1.22769 1.23955 1.25018 1.26139 1.27760 1.28613 1.30683 1.31553 1.32964 1.33569 1.33715 1.34525 1.34982 1.35805 1.36587 1.38500 1.38889 1.39312 1.40509 1.41102 1.41452 1.42614 1.44068 1.44619 1.45284 1.46088 1.46646 1.48451 1.49044 1.49828 1.51981 1.53286 1.54714 1.57132 1.58122 1.59222 1.59726 1.61168 1.63395 1.64377 1.65795 1.66963 1.67996 1.69181 1.69768 1.72234 1.73519 1.73802 1.74697 1.78764 1.79264 1.80882 1.82288 1.83137 1.88722 1.93354 2.01287 2.01915 2.03086 2.03450 2.05959 2.09913 2.12515 2.15004 2.20917 2.22990 2.24347 2.26539 2.27235 2.29534 2.30136 2.31297 2.34403 2.35738 2.38525 2.41412 2.41970 2.45672 2.48516 2.51272 2.57628 2.58214 2.59461 2.63622 2.69076 2.69706 2.70099 2.71514 2.73216 2.74570 2.75861 2.76534 2.79003 2.80121 2.81070 2.85114 2.86593 2.92722 3.07681 3.08569 3.08926 3.09193 3.10842 3.11762 3.12360 3.13264 3.13567 3.14565 3.14962 3.15297 3.16434 3.17523 3.18734 3.19112 3.23809 3.28428 3.29472 3.30833 3.31068 3.31494 3.32259 3.34011 3.35947 3.37147 3.49293 3.53013 3.66256 3.68488 3.69653 3.70619 3.72267 3.73354 3.75658 3.77940 3.80114 3.82243 3.82611 3.83746 3.85392 3.85716 3.88453 3.89211 3.89429 3.90699 3.91243 3.92300 3.92776 3.94851 3.95054 3.95746 3.96248 3.97695 4.09743 4.21167 4.23410 4.36354 4.64540 4.67658 4.96796 4.99396 5.00239 5.00450 5.01363 5.04190 5.04887 5.14694 5.18762 5.34644 5.37316 5.37626 5.37976 5.40609 5.44139 5.46206 5.49930 5.56565 5.62574 5.63544 5.64714 5.67837 5.69775 5.71963 5.73018 5.74846 5.75558 6.33760 6.34838 6.40112 6.40999 6.43943 6.47969 6.49619 6.65391 6.68163 14.55616 49.86591 49.88508 49.89120 49.91103 49.92237 49.93126 49.94101 49.97219 49.97641 66.83104 66.84501 66.86586 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 1.006311 -0.485829 -0.455953 -0.442310 0.324619 0.429785 0.413734 0.519558 0.371441 0.406920 0.347100 0.390820 0.326271 0.410543 0.308007 0.312913 0.317906 0.402536 0.498099 0.461208 0.311117 0.332853 -0.773282 -0.828824 -0.699087 -0.809808 -0.724866 -0.641786 -0.691820 -0.667284 -0.670890 -0.00000 3.8547 -1.0540 -2.2943 4.6080 -89.5961 -105.2954 -70.8529 -6.3857 -13.6232 -3.0828 -1.0146 -16.7139 17.7286 -6.3857 -13.6232 -3.0828 80.4476 19.7390 -45.4663 -7.8051 -21.7372 -4.0395 -23.2016 21.5708 38.8145 -13.8864 -1971.0096 -2085.9778 -579.9795 -190.4500 -108.1192 -101.7005 49.3178 -81.7620 -25.0103 -780.3717 -407.7540 -358.0819 -63.1030 -33.5170 58.8960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/CONF307 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0421456 RMSD=8.087e-09 Dipole=0.8944566,1.56314,-0.2081031 Quadrupole=-2.195773,4.0845895,-1.8888166,13.1192733,9.8819281,3.5262812 PG=C01 [X(B1F3H18O9)] 0 -0.1328532947 -1.2717077162 1.3210660292 0 -0.585001482 -1.4633685732 -0.0114094314 0 -1.1549376589 -1.7327613205 2.203302886 0 1.0168614671 -2.0936183848 1.5202204225 0 0.3515717363 0.3176796735 2.450108199 0 -2.7225092688 0.8962713016 0.7785440198 0 2.477977085 -0.9660159994 -1.7198902861 0 -1.6555424009 1.8709773622 -0.7484222336 0 1.4017187061 1.0221443055 0.6316895219 0 -1.2287101509 1.1548048877 1.0394100995 0 2.7918463816 1.7251147223 0.6958984739 0 2.3519840729 0.5294987359 -1.3648796256 0 1.2765868444 3.7263813871 -2.0533690433 0 1.3208363735 2.8842936114 -0.7449919334 0 -3.9023455113 -1.1267668085 0.4811261687 0 -2.8678754733 -1.0987207121 1.6131112615 0 -0.5356133372 -0.7122724903 -1.6808458241 0 0.649295097 -0.105053752 -2.4473469602 0 -0.4947721944 2.695761192 -1.5705888262 0 -0.9095222489 1.1821715775 -2.0516171189 0 2.1573172829 -3.2468219951 -1.3042328043 0 2.0324245603 -2.421251738 -0.016516927 0 0.1576103977 0.1286941499 1.5230894649 0 -2.0356808138 1.5916550131 0.6853842636 0 2.0481758065 1.5475650439 0.1066313943 0 2.3649574459 -0.0822188609 -2.1299917549 0 0.7806492281 3.5409834171 -1.2454903909 0 -3.6370665456 -0.6210772233 1.2597785905 0 -0.3389618611 -0.1734568397 -2.4660808609 0 -1.2913646665 2.0710680691 -1.6966498358 0 2.5902774227 -2.5440950357 -0.803381939 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:-.1329,-1.2717,1.3211;-.585,-1.4634,-.0114;-1.1549,-1.7328,2.2033;1.0169,-2.0936,1.5202;.3516,.3177,2.4501;-2.7225,.8963,.7785;2.478,-.966,-1.7199;-1.6555,1.871,-.7484;1.4017,1.0221,.6317;-1.2287,1.1548,1.0394;2.7918,1.7251,.6959;2.352,.5295,-1.3649;1.2766,3.7264,-2.0534;1.3208,2.8843,-.745;-3.9023,-1.1268,.4811;-2.8679,-1.0987,1.6131;-.5356,-.7123,-1.6808;.6493,-.1051,-2.4473;-.4948,2.6958,-1.5706;-.9095,1.1822,-2.0516;2.1573,-3.2468,-1.3042;2.0324,-2.4213,-.0165;.1576,.1287,1.5231;-2.0357,1.5917,.6854;2.0482,1.5476,.1066;2.365,-.0822,-2.13;.7806,3.541,-1.2455;-3.6371,-.6211,1.2598;-.339,-.1735,-2.4661;-1.2914,2.0711,-1.6966;2.5903,-2.5441,-.8034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF307 water 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 1086.8077544124 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) -0.0337350376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420093 0.000000 1.426734 2.302683 0.000000 1.427250 2.304142 2.305110 0.000000 2.008869 3.179366 2.556324 2.668644 0.000000 3.420640 3.280376 3.376245 4.844834 3.546670 0.000000 4.019614 3.542330 5.401612 3.728896 4.853696 6.062619 0.000000 4.059290 3.578702 4.685106 5.292117 4.083116 2.102402 5.106688 0.000000 2.844628 3.246291 4.073815 3.262756 2.214887 4.128761 3.262061 3.460068 0.000000 2.677349 2.893685 3.114182 3.978194 2.277749 1.538287 5.084403 1.972672 2.665144 0.000000 4.233869 4.697852 5.459513 4.291014 3.318594 5.576910 3.629977 4.678312 1.559085 4.075307 0.000000 4.078366 3.798590 5.490742 4.121541 4.312847 5.520803 1.542229 4.270814 2.265390 4.358095 2.422763 0.000000 6.193079 5.879508 7.337152 6.834500 5.723304 5.658801 4.855218 3.707127 3.812885 4.738650 3.722842 3.442464 0.000000 4.863554 4.803387 6.011580 5.477517 4.211371 4.756263 4.136942 3.144146 2.317195 3.560254 2.362992 2.644350 1.556573 0.000000 3.864658 3.370558 3.298692 5.119875 4.905010 2.360753 6.751210 3.942890 5.724822 3.558873 7.279530 6.728119 7.536448 6.698776 0.000000 2.756005 2.825518 1.919502 4.011188 3.615466 2.167401 6.301163 3.983177 4.867308 2.845061 6.391227 6.226272 7.341747 6.242625 1.533723 0.000000 3.080042 1.831284 4.063443 3.816428 4.348871 3.663131 3.024506 2.965946 3.479839 3.371373 4.760437 3.159122 4.808793 4.154217 4.022538 4.054497 0.000000 4.021663 3.049967 5.247212 4.453211 4.924674 4.772640 2.148145 3.478983 3.364102 4.155914 4.221378 2.115075 3.902385 3.505022 5.507929 5.463075 1.536309 0.000000 4.922749 4.442695 5.855757 5.897143 4.747376 3.703971 4.718913 1.644267 3.353759 3.118542 4.108647 3.583159 2.105461 2.003394 5.516594 5.492327 3.410061 3.149946 0.000000 4.242609 3.356582 5.163468 5.215341 4.754286 3.373199 4.024910 1.652064 3.545078 3.107584 4.641525 3.396324 3.354412 3.094994 4.550052 4.740026 1.966265 2.059967 1.641450 0.000000 4.004766 3.517444 5.056305 3.257001 5.482834 6.731708 2.340442 6.406145 4.747926 6.027617 5.396601 3.781821 7.068413 6.213134 6.663457 6.194982 3.717210 3.667635 6.512973 5.438756 0.000000 2.792670 2.787200 3.944730 1.870902 4.051080 5.852134 2.284230 5.706138 3.560188 4.953601 4.275115 3.259928 6.520234 5.402393 6.094656 5.330827 3.505056 3.631357 5.914870 5.077533 1.534724 0.000000 1.444406 2.332557 2.377076 2.382644 0.965764 3.072232 4.135143 3.388634 1.772189 1.791294 3.189358 3.649149 5.194855 3.753747 4.375513 3.266223 3.384226 4.007587 4.072626 3.876482 4.835979 3.519594 0.000000 3.496239 3.452993 3.759193 4.857593 3.230517 0.981820 5.718403 1.509413 3.484672 0.983552 4.829383 4.958161 4.798848 3.870801 3.303933 2.965021 3.627303 4.461157 2.946670 2.987823 6.704526 5.757219 2.766321 0.000000 3.765639 4.001659 5.041479 4.039809 3.143719 4.861593 3.136718 3.814871 0.984713 3.429624 0.965301 1.814966 3.163573 1.743883 6.534600 5.782722 3.870130 3.348256 3.255458 3.679610 4.998860 3.970758 2.755682 4.124898 0.000000 4.423092 3.885643 5.821632 4.380313 5.019059 5.941325 0.980844 4.678475 3.126393 4.948715 3.381471 0.979675 3.961800 3.436366 6.869360 6.513573 3.002001 1.744916 4.025936 3.510989 3.277149 3.169926 4.273391 5.485783 2.785503 0.000000 5.530253 5.332119 6.591893 6.281217 4.922524 4.833564 4.839320 2.995167 3.202200 3.866800 3.333359 3.398880 0.965916 0.986683 6.833706 6.558215 4.473507 3.841263 1.564222 3.011729 6.926252 6.214947 4.438122 3.931905 2.721870 4.052156 0.000000 3.564630 3.411814 2.878723 4.888277 4.267011 1.835851 6.811106 3.764259 5.337043 3.000417 6.866841 6.639381 7.349921 6.394336 0.965606 0.971927 4.274880 5.690515 5.374608 4.653659 6.858832 6.083805 3.876991 2.791156 6.193120 6.914131 6.566227 0.000000 3.948559 2.783850 4.990029 4.627729 4.988684 4.165718 3.019950 2.977154 3.749082 3.852843 4.837835 2.991318 4.241352 3.881612 4.721497 4.887875 0.972414 0.990799 3.009750 1.528086 4.126363 4.083677 4.031297 3.990765 3.908861 2.726254 4.066994 4.995987 0.000000 4.650044 3.978847 5.449529 5.746371 4.792621 3.091101 4.840698 1.035276 3.711348 2.886085 4.745164 3.969949 3.075985 2.896650 4.667556 4.846387 2.884163 3.010849 1.020143 1.030506 6.350382 5.835354 4.029772 2.541246 3.831241 4.265340 2.580201 4.635777 2.556753 0.000000 3.680719 3.446387 4.870837 2.842129 4.877167 6.524133 1.828369 6.125591 4.023700 5.626936 4.529307 3.133535 6.527413 5.575150 6.768525 6.141659 3.727829 3.524054 6.128803 5.262295 0.965469 0.972341 4.298155 6.381249 4.226545 2.805619 6.363835 6.836259 4.118851 6.096294 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6404,.7482,-.4742;-1.1813,.56,.8564;-2.997,.3107,-.5378;-1.6212,2.1475,-.7547;-1.1458,.0057,-2.2741;-1.4425,-2.6194,.0922;1.7988,2.4682,.6964;.6304,-2.4953,.4207;.939,.3047,-1.5885;-.648,-1.7084,-.8592;2.0561,.8376,-2.5365;2.3832,1.3508,-.1915;4.0828,-1.6145,-.6029;2.8183,-1.0168,-1.286;-3.0711,-2.0944,1.7186;-3.1896,-1.3679,.3731;.3012,.0957,1.826;1.7596,.5511,1.6646;2.2362,-2.2059,.2176;1.4273,-1.4696,1.4415;.0472,3.7907,1.5091;-.3267,3.1247,.1779;-.7938,.0008,-1.3748;-.612,-2.5931,-.4309;1.9127,.4212,-1.6776;2.502,1.7847,.6788;3.2149,-1.856,-.9513;-3.1101,-2.2529,.7669;1.1996,-.123,2.127;1.5216,-2.3589,.9294;.3825,3.622,.6196; 0.4910671 0.4308620 0.3025092 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.38D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04902491418 -1013.08761876350 -0.038593849324 -1013.08778896567 -0.000170202164 -1013.08794222422 -0.000153258549 -1013.08795133630 -0.000009112081 -1013.08795228792 -0.000000951624 -1013.08795231095 -0.000000023028 -1013.08795232171 -0.000000010766 -1013.08795232178 -0.000000000066 -1013.08795232 9 1.009603823571e+03 -4.574074105490e+03 1.464596042263e+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. PT3063.200S Wed Mar 13 18:54:02 2024 -24.64693 -24.64482 -24.64424 -19.16975 -19.13527 -19.13425 -19.13164 -19.13005 -19.12815 -19.12648 -19.12457 -19.11349 -6.84896 -1.19812 -1.15606 -1.15345 -1.07465 -1.02913 -1.02422 -1.02168 -1.01749 -1.01572 -1.00942 -1.00305 -0.99453 -0.57840 -0.56676 -0.56502 -0.54728 -0.54341 -0.53979 -0.53576 -0.53466 -0.53127 -0.52269 -0.51809 -0.50143 -0.49348 -0.44357 -0.43897 -0.43113 -0.42504 -0.42009 -0.41551 -0.41172 -0.40805 -0.40235 -0.39485 -0.39041 -0.38615 -0.38165 -0.37320 -0.36067 -0.33792 -0.33330 -0.33105 -0.33070 -0.32767 -0.32743 -0.32350 -0.31525 -0.00782 0.01741 0.02184 0.02573 0.05171 0.06792 0.07573 0.08003 0.08622 0.09635 0.11594 0.12209 0.12345 0.12618 0.13009 0.13313 0.13400 0.15339 0.15498 0.15870 0.16166 0.16916 0.17273 0.17555 0.18105 0.18367 0.18649 0.19197 0.19547 0.20437 0.20997 0.21814 0.22111 0.23020 0.23074 0.23167 0.23536 0.24125 0.25168 0.25525 0.25865 0.26346 0.26646 0.26932 0.27213 0.27777 0.28320 0.28406 0.28687 0.28908 0.29592 0.30106 0.30242 0.30967 0.31423 0.32673 0.32768 0.33707 0.35498 0.36158 0.37168 0.38947 0.39227 0.40070 0.40344 0.41594 0.41977 0.43578 0.45138 0.45830 0.46255 0.47933 0.48280 0.49401 0.50017 0.50585 0.51203 0.51663 0.52288 0.52901 0.53579 0.54185 0.54548 0.55517 0.56272 0.57222 0.57468 0.58024 0.59284 0.59526 0.60575 0.61089 0.61466 0.61707 0.62454 0.63255 0.63980 0.64016 0.65185 0.66087 0.67411 0.68350 0.69813 0.70163 0.71104 0.71325 0.72090 0.72974 0.74186 0.75812 0.76462 0.78627 0.78949 0.79917 0.80712 0.81038 0.81599 0.83091 0.84487 0.85270 0.85676 0.87086 0.87249 0.88040 0.89102 0.89845 0.90542 0.90744 0.91747 0.92772 0.93427 0.94318 0.94544 0.95622 0.96490 0.97186 0.97712 0.98516 0.98877 0.99863 1.00142 1.00667 1.01603 1.02303 1.03420 1.03715 1.03793 1.04299 1.04860 1.05854 1.06404 1.06888 1.07365 1.08332 1.09229 1.10248 1.10757 1.11138 1.11733 1.12348 1.13241 1.13559 1.13722 1.15184 1.15663 1.16706 1.17612 1.18515 1.18640 1.19538 1.20160 1.21778 1.22128 1.23307 1.23620 1.24154 1.25514 1.25768 1.27650 1.28868 1.29545 1.30136 1.31195 1.31805 1.32522 1.33046 1.34140 1.34845 1.35274 1.35625 1.36838 1.37528 1.37864 1.38260 1.39973 1.40269 1.41708 1.42180 1.43017 1.43350 1.44270 1.45567 1.47125 1.47903 1.48825 1.49659 1.50352 1.51755 1.52442 1.53990 1.54647 1.55752 1.56518 1.57146 1.58116 1.60279 1.60407 1.60517 1.62011 1.62913 1.63455 1.63919 1.65164 1.66389 1.67514 1.68248 1.69141 1.70829 1.71740 1.72508 1.73750 1.75600 1.77497 1.79351 1.80734 1.81315 1.83521 1.85024 1.85621 1.88053 1.90472 1.92732 1.95237 1.96332 1.98986 1.99675 2.00957 2.02926 2.06835 2.07517 2.09239 2.12747 2.16346 2.18609 2.19634 2.21778 2.23164 2.24441 2.26574 2.28003 2.29173 2.30030 2.33540 2.34506 2.35419 2.37329 2.39304 2.45487 2.53585 2.57850 2.62674 2.68394 2.70048 2.71901 2.73733 2.75002 2.76158 2.77318 2.78569 2.79197 2.80820 2.81909 2.82352 2.84172 2.85936 2.87015 2.88963 2.89875 2.93885 2.94552 2.96832 3.00659 3.06767 3.11932 3.13162 3.13416 3.13644 3.15042 3.19233 3.20548 3.21350 3.22521 3.24414 3.25218 3.28739 3.29681 3.30512 3.31308 3.32121 3.32480 3.35012 3.35656 3.38182 3.38849 3.39491 3.40323 3.41031 3.41788 3.42553 3.44538 3.45165 3.45365 3.46118 3.47166 3.48948 3.49432 3.51665 3.52576 3.53244 3.53801 3.54289 3.56289 3.58052 3.59137 3.60779 3.61246 3.64279 3.65046 3.66766 3.72605 3.73366 3.80151 3.83779 3.90783 3.93270 3.94749 3.98043 3.98514 4.01984 4.02578 4.02969 4.04451 4.05467 4.06514 4.10345 4.12470 4.14001 4.15158 4.16152 4.17130 4.18571 4.19525 4.20285 4.22049 4.23911 4.25320 4.26567 4.27833 4.28561 4.29545 4.32142 4.33932 4.37166 4.37934 4.38484 4.40594 4.44803 4.62274 4.63282 4.63704 4.65446 4.66373 4.67567 4.68242 4.70115 4.70933 4.72216 4.73768 4.73983 4.76892 4.77806 4.78560 4.79650 4.79829 4.81367 4.83987 4.85484 4.86241 4.88391 4.89957 4.90451 4.91010 4.91524 4.93725 4.95490 4.96016 4.97959 5.01423 5.01980 5.02613 5.04365 5.04634 5.05618 5.06989 5.07471 5.08658 5.09614 5.12127 5.12892 5.14998 5.16348 5.16863 5.17054 5.18658 5.20530 5.23175 5.24358 5.25574 5.27428 5.28093 5.29602 5.30362 5.30878 5.31493 5.32612 5.32947 5.33707 5.35772 5.36295 5.37222 5.38066 5.39609 5.40095 5.40893 5.41805 5.42810 5.43634 5.44462 5.45036 5.45745 5.46402 5.48109 5.49228 5.51152 5.51807 5.53745 5.56373 5.57629 5.58111 5.59396 5.59540 5.59847 5.60490 5.61050 5.61320 5.62118 5.63672 5.64526 5.65527 5.69070 5.70654 5.72614 5.74259 5.74651 5.75329 5.75822 5.78694 5.81907 5.83670 5.87316 5.88556 5.91903 5.93544 5.96169 5.97952 6.01002 6.12822 6.44904 6.49442 6.50502 6.53475 6.55045 6.61153 6.64806 6.65602 6.66065 6.67809 6.71362 6.72748 6.73298 6.74030 6.75358 6.76932 6.81102 6.86609 6.87119 6.91313 6.94343 6.95512 6.96089 6.96892 6.97543 6.98102 7.00297 7.01767 7.02288 7.03347 7.05094 7.06186 7.07301 7.09440 7.09931 7.11923 7.13754 7.14916 7.17829 7.25290 7.32404 7.38021 7.40308 7.43272 7.44989 7.65602 8.05802 8.09511 14.36357 14.37884 14.37982 14.38246 14.38858 14.39225 14.39712 14.40328 14.40343 14.40891 14.41645 14.42357 14.42764 14.43134 14.44046 14.44254 14.44925 14.45398 14.46025 14.46915 14.47170 14.47709 14.48637 14.49196 14.50975 14.54332 14.60211 14.66170 14.66660 14.67044 14.67469 14.67902 14.68623 14.68901 14.70706 14.85750 14.88187 14.99506 15.04636 15.06584 15.06924 15.07450 15.08138 15.08435 15.08578 16.03323 19.33650 19.36472 19.36820 19.39089 19.39986 19.40944 19.41175 19.44270 19.46663 19.48488 19.52901 19.56284 19.58954 19.61749 19.69521 50.00325 50.00742 50.01470 50.04269 50.05884 50.06809 50.07669 50.09027 50.19559 67.00165 67.06099 67.07277 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 1.285154 -0.510874 -0.474325 -0.467368 0.314054 0.450559 0.444775 0.650689 0.531747 0.505328 0.311540 0.425974 0.298714 0.490269 0.282249 0.362100 0.382735 0.436671 0.601380 0.583640 0.285451 0.375474 -1.087798 -0.966563 -0.775608 -0.873757 -0.820978 -0.668463 -0.820401 -0.860310 -0.692055 -0.00000 4.0311 -1.3304 -2.2131 4.7872 -88.4018 -103.1312 -70.3113 -6.0655 -13.0214 -3.0523 -1.1203 -15.8498 16.9701 -6.0655 -13.0214 -3.0523 80.9972 16.3370 -43.5786 -6.5476 -22.6340 -3.7208 -21.7289 20.6995 37.9994 -13.1174 -1956.6371 -2051.5024 -575.1209 -184.4830 -102.3296 -94.6278 48.5837 -78.3711 -25.4043 -765.1990 -404.9329 -355.4410 -60.6106 -32.5605 57.0592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF307water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0879523 RMSD=7.811e-09 Dipole=0.8389516,1.6637109,-0.2748985 Quadrupole=-2.0074018,3.8437016,-1.8362998,12.4657029,9.5201213,3.3860569 PG=C01 [X(B1F3H18O9)] 0 -0.1328532947 -1.2717077162 1.3210660292 0 -0.585001482 -1.4633685732 -0.0114094314 0 -1.1549376589 -1.7327613205 2.203302886 0 1.0168614671 -2.0936183848 1.5202204225 0 0.3515717363 0.3176796735 2.450108199 0 -2.7225092688 0.8962713016 0.7785440198 0 2.477977085 -0.9660159994 -1.7198902861 0 -1.6555424009 1.8709773622 -0.7484222336 0 1.4017187061 1.0221443055 0.6316895219 0 -1.2287101509 1.1548048877 1.0394100995 0 2.7918463816 1.7251147223 0.6958984739 0 2.3519840729 0.5294987359 -1.3648796256 0 1.2765868444 3.7263813871 -2.0533690433 0 1.3208363735 2.8842936114 -0.7449919334 0 -3.9023455113 -1.1267668085 0.4811261687 0 -2.8678754733 -1.0987207121 1.6131112615 0 -0.5356133372 -0.7122724903 -1.6808458241 0 0.649295097 -0.105053752 -2.4473469602 0 -0.4947721944 2.695761192 -1.5705888262 0 -0.9095222489 1.1821715775 -2.0516171189 0 2.1573172829 -3.2468219951 -1.3042328043 0 2.0324245603 -2.421251738 -0.016516927 0 0.1576103977 0.1286941499 1.5230894649 0 -2.0356808138 1.5916550131 0.6853842636 0 2.0481758065 1.5475650439 0.1066313943 0 2.3649574459 -0.0822188609 -2.1299917549 0 0.7806492281 3.5409834171 -1.2454903909 0 -3.6370665456 -0.6210772233 1.2597785905 0 -0.3389618611 -0.1734568397 -2.4660808609 0 -1.2913646665 2.0710680691 -1.6966498358 0 2.5902774227 -2.5440950357 -0.803381939