Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 9-agua-BF3/ CONF107 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5267,-1.4274,.1904;.1394,-1.1682,.4123;2.2484,-1.1295,1.404;1.7368,-2.7521,-.1682;2.9199,-.6039,-1.028;-.3401,2.3578,-.6287;-2.7133,-.4446,.0181;-1.4546,1.3579,-1.8598;-2.068,.7767,1.8431;-1.8156,2.0621,-.1556;-3.4958,1.3699,1.5132;-1.6119,-1.467,-.3217;1.2806,2.087,.8565;1.5288,1.2818,-.4337;-.7764,-.7485,2.5623;-.146,.6089,2.8857;.5368,-1.5278,-3.4457;1.1499,-.6051,-2.3372;-.7646,.0905,-2.8403;-2.0474,-.2003,-1.9045;1.9197,.3072,2.2411;2.1185,1.4033,3.3395;1.9772,-.4916,-.861;-1.2925,2.329,-.9399;-2.6852,1.0475,1.102;-2.4525,-1.1083,-.6536;1.2075,2.1492,-.1121;-1.0015,.1295,2.9012;.6004,-.6079,-3.1627;-1.6404,.4919,-2.523;1.5497,1.142,2.6062; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124594/Gau-28375.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124594/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF107 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 23 24 27 25 26 24 30 25 28 24 25 25 26 27 27 28 28 31 29 23 29 29 30 26 30 31 31 1.4287 1.443 1.3883 1.4779 1.6949 0.9639 1.0023 1.6449 1.8445 0.9796 1.3474 1.1065 1.0017 1.6359 0.9798 1.835 0.9644 0.9723 0.9734 0.9792 0.9676 0.9808 1.7994 0.9645 1.6961 0.9917 1.5668 1.0143 1.598 1.0135 0.9834 0.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 24 1 1 5 6 6 8 7 7 7 9 9 10 7 7 12 6 6 13 9 9 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 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 21 26 25 5 18 18 8 10 10 9 10 11 10 11 11 12 20 20 13 14 14 15 16 16 18 19 19 19 20 20 21 22 22 108.5149 111.1095 106.9538 109.7913 108.3701 111.9775 119.564 161.2543 162.221 110.3413 115.3504 108.5734 110.3029 105.459 106.6149 103.0296 92.9652 120.5387 111.379 107.0286 120.3783 104.242 102.6696 104.9336 113.0332 108.5361 104.2096 106.5053 111.4114 103.6003 106.4671 115.3429 108.0711 110.6245 103.661 105.5063 99.2544 121.2061 106.8879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 28 23 29 26 3 24 24 25 28 23 29 26 3 6 8 9 16 18 19 20 21 6 8 9 16 18 19 20 21 27 30 28 31 29 30 30 31 27 30 28 31 29 30 30 31 2 1 5 1 6 2 1 6 2 1 5 1 6 2 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4678 173.7618 166.0461 174.4449 173.2883 169.7253 169.0863 178.1954 173.944 187.0179 182.9803 181.3759 181.0291 190.7696 173.4108 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 2 4 23 2 2 3 3 4 4 1 1 1 1 5 5 8 8 10 10 26 26 26 25 25 6 6 10 10 7 7 10 10 11 11 25 25 24 24 24 7 7 12 12 9 9 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 3 3 23 23 23 23 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 26 26 26 26 28 28 28 28 29 29 29 29 3 3 3 23 23 23 23 23 23 31 31 29 29 29 29 27 27 27 27 25 25 25 26 26 30 30 30 30 28 28 28 28 28 28 24 24 25 25 25 30 30 30 30 31 31 31 31 30 30 30 30 21 21 21 5 18 5 18 5 18 16 22 17 19 17 19 13 14 13 14 9 10 11 12 20 19 20 19 20 15 16 15 16 15 16 6 8 7 9 11 8 19 8 19 21 22 21 22 8 20 8 20 -45.7581 -167.37 70.0423 177.9962 -58.5309 61.1859 -175.3412 -60.0626 63.4103 61.6341 -171.3519 -49.5709 74.3145 76.2169 -159.8977 -127.1192 -13.9542 -14.9725 98.1926 -80.1887 32.558 160.7646 61.5777 -47.6646 -12.0762 99.3426 -124.8496 -13.4308 1.6485 112.448 -94.4366 16.363 128.581 -120.6195 -89.9145 27.3576 -17.285 87.9464 -145.6112 21.5776 134.7208 -85.1666 27.9765 -109.8132 136.3181 0.2638 -113.6049 157.9619 48.5088 40.7018 -68.7513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1102.2138661002 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= 1.79D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 33 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00214 0.00248 0.00396 0.00467 0.00505 0.00612 0.00702 0.00861 0.00987 0.01400 0.01498 0.01718 0.01922 0.02087 0.02264 0.02581 0.02786 0.02909 0.03210 0.03323 0.03449 0.03762 0.03856 0.04094 0.04261 0.04612 0.04760 0.05057 0.05373 0.05829 0.06042 0.06232 0.06750 0.06889 0.07024 0.07455 0.07780 0.07889 0.08446 0.08763 0.08917 0.09267 0.09653 0.09846 0.10447 0.10746 0.11271 0.11626 0.11870 0.12515 0.12800 0.13839 0.14712 0.15080 0.16355 0.17035 0.17584 0.19614 0.20863 0.22703 0.25747 0.30847 0.31315 0.34285 0.38471 0.42924 0.43836 0.45551 0.46024 0.47614 0.48069 0.48506 0.49783 0.50634 0.51220 0.51556 0.52383 0.53227 0.53641 0.54524 0.54599 0.54650 0.55858 0.63868 0.96423 4.04900 -1.89169291e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.71778 2.70468 2.60590 2.78065 3.32728 1.82065 1.87906 3.18189 3.54488 1.84805 2.64785 2.03291 1.88519 3.12304 1.84789 3.51517 1.81826 1.83507 1.83485 1.84551 1.83365 1.83913 3.61634 1.81775 3.22617 1.86930 2.98126 1.91074 2.94338 1.93018 1.84716 1.81784 1.87159 1.93088 1.85945 1.92466 1.91331 1.96084 2.22041 2.77528 2.81108 1.91649 2.04970 1.90020 1.91767 1.84769 1.86417 1.73998 1.62097 2.13960 1.85614 1.87254 2.17527 1.83024 1.82490 1.85236 2.07529 1.92903 1.81605 1.84237 2.07424 1.80824 1.87115 2.10380 1.93809 1.91498 1.80805 1.85000 1.67212 2.22142 1.86937 2.99741 3.06857 2.96514 2.69688 3.00129 2.99254 3.01115 2.83315 3.07457 3.01154 3.28202 3.12742 3.12651 3.13719 3.31191 2.96633 -1.04887 3.13081 0.96314 -3.14009 -0.95742 1.12336 -2.97716 -1.02305 1.15962 1.15272 -2.83896 -1.06335 1.27855 1.16859 -2.77270 -2.32023 -0.25877 -0.35579 1.70568 -1.35224 0.51749 2.87422 1.16772 -0.77774 -0.28863 1.65015 -2.25547 -0.31668 0.29097 2.26362 -1.34235 0.63030 2.51606 -1.79447 -1.40639 0.63682 -0.42442 1.33797 -2.75689 0.40489 2.37456 -1.49083 0.47884 -2.17108 2.15014 -0.31289 -2.27486 3.00347 1.10536 0.83729 -1.06082 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00005 0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00005 0.00001 -0.00005 -0.00003 -0.00003 -0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00002 0.00002 0.00005 0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00008 -0.00003 -0.00000 -0.00003 0.00052 -0.00000 0.00011 -0.00041 -0.00090 0.00002 0.00026 -0.00013 -0.00010 0.00025 -0.00004 0.00091 -0.00002 -0.00005 0.00001 0.00004 0.00003 -0.00004 0.00082 -0.00002 -0.00033 0.00002 0.00016 -0.00009 0.00013 -0.00008 -0.00005 -0.00001 0.00007 -0.00010 -0.00004 0.00001 -0.00007 0.00011 -0.00040 0.00022 -0.00043 0.00003 -0.00031 0.00018 0.00003 0.00016 0.00001 -0.00008 0.00009 -0.00028 -0.00031 0.00017 0.00029 0.00007 0.00009 0.00007 -0.00008 -0.00013 0.00002 0.00018 0.00030 -0.00002 0.00005 0.00051 -0.00004 -0.00005 -0.00001 0.00017 0.00013 -0.00028 -0.00008 0.00054 0.00002 -0.00062 -0.00056 -0.00006 -0.00012 -0.00008 0.00023 -0.00013 0.00001 0.00006 0.00022 0.00011 0.00012 0.00011 0.00049 0.00060 0.00067 0.00056 -0.00065 -0.00063 -0.00067 -0.00066 -0.00072 -0.00070 -0.00055 -0.00073 -0.00022 0.00043 -0.00027 0.00038 0.00019 0.00021 0.00044 0.00046 -0.00036 -0.00067 -0.00037 0.00043 0.00030 -0.00047 -0.00029 -0.00067 -0.00050 0.00025 0.00036 0.00027 0.00038 -0.00005 0.00005 0.00003 0.00015 0.00035 0.00026 0.00044 0.00023 0.00019 0.00013 0.00008 -0.00017 0.00009 -0.00016 0.00009 0.00013 0.00012 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0.00002 -0.00008 0.00003 -0.00018 -0.00006 -0.00016 -0.00005 -0.00003 0.00001 0.00005 0.00011 -0.00007 -0.00017 0.00002 -0.00006 0.00013 0.00027 0.00017 0.00022 0.00011 0.00003 -0.00002 0.00007 0.00002 0.00001 -0.00007 -0.00005 -0.00002 0.00044 -0.00001 0.00010 -0.00051 -0.00114 0.00002 0.00036 -0.00012 -0.00009 0.00037 -0.00006 0.00118 -0.00001 -0.00004 -0.00002 0.00002 -0.00003 -0.00005 0.00086 -0.00002 -0.00030 0.00001 0.00021 -0.00006 0.00012 -0.00008 -0.00003 -0.00001 -0.00000 -0.00011 -0.00003 0.00006 -0.00002 0.00009 -0.00044 0.00029 -0.00049 0.00003 -0.00029 0.00022 0.00013 0.00003 0.00001 -0.00005 0.00016 -0.00029 -0.00025 -0.00004 0.00038 0.00002 0.00006 -0.00015 -0.00012 -0.00028 -0.00001 0.00014 0.00042 0.00002 -0.00003 0.00050 0.00004 0.00010 0.00005 0.00006 0.00024 -0.00033 -0.00011 0.00051 -0.00017 -0.00051 -0.00068 -0.00006 -0.00018 -0.00004 0.00034 -0.00023 -0.00007 0.00003 -0.00015 0.00011 -0.00008 -0.00002 0.00015 0.00036 0.00046 0.00031 -0.00076 -0.00067 -0.00073 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3.01112 2.83348 3.07433 3.01147 3.28205 3.12727 3.12662 3.13711 3.31188 2.96648 -1.04851 3.13126 0.96345 -3.14085 -0.95808 1.12263 -2.97779 -1.02391 1.15885 1.15247 -2.83948 -1.06351 1.27901 1.16844 -2.77222 -2.32000 -0.25871 -0.35533 1.70597 -1.35291 0.51659 2.87380 1.16820 -0.77713 -0.28914 1.64972 -2.25602 -0.31716 0.29114 2.26401 -1.34225 0.63062 2.51585 -1.79446 -1.40640 0.63698 -0.42403 1.33834 -2.75652 0.40495 2.37477 -1.49076 0.47905 -2.17097 2.15039 -0.31283 -2.27466 3.00363 1.10545 0.83709 -1.06109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.001645 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.403079e-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 3 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 23 24 27 25 26 24 30 25 28 24 25 25 26 27 27 28 28 31 29 23 29 29 30 26 30 31 31 1.4382 1.4313 1.379 1.4715 1.7607 0.9634 0.9944 1.6838 1.8759 0.9779 1.4012 1.0758 0.9976 1.6526 0.9779 1.8601 0.9622 0.9711 0.971 0.9766 0.9703 0.9732 1.9137 0.9619 1.7072 0.9892 1.5776 1.0111 1.5576 1.0214 0.9775 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 24 1 1 5 6 6 8 7 7 7 9 9 10 7 7 12 6 6 13 9 9 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 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 21 26 25 5 18 18 8 10 10 9 10 11 10 11 11 12 20 20 13 14 14 15 16 16 18 19 19 19 20 20 21 22 22 107.2344 110.6311 106.5386 110.2747 109.6247 112.3476 127.2199 159.0117 161.0629 109.8069 117.4392 108.8734 109.8742 105.8646 106.8092 99.6937 92.8749 122.5898 106.3488 107.2885 124.6336 104.8652 104.5592 106.1325 118.9053 110.5254 104.0522 105.5598 118.8454 103.6045 107.2089 120.5386 111.0444 109.7202 103.5935 105.9971 95.8052 127.2779 107.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 25 28 23 29 26 3 24 24 25 28 23 29 26 6 8 9 16 18 19 20 21 6 8 9 16 18 19 20 27 30 28 31 29 30 30 31 27 30 28 31 29 30 30 2 1 5 1 6 2 1 6 2 1 5 1 6 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.739 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 175.8163 169.89 154.5199 171.9615 171.4597 172.5264 162.3273 176.1596 172.5486 188.046 179.1877 179.136 179.7478 189.7582 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 2 4 23 2 2 3 3 4 4 1 1 1 1 5 5 8 8 10 10 26 26 26 25 25 6 6 10 10 7 7 10 10 11 11 25 25 24 24 24 7 7 12 12 9 9 15 15 17 17 18 1 1 1 1 1 1 1 1 1 3 3 23 23 23 23 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 26 26 26 26 28 28 28 28 29 29 29 3 3 3 23 23 23 23 23 23 31 31 29 29 29 29 27 27 27 27 25 25 25 26 26 30 30 30 30 28 28 28 28 28 28 24 24 25 25 25 30 30 30 30 31 31 31 31 30 30 30 21 21 21 5 18 5 18 5 18 16 22 17 19 17 19 13 14 13 14 9 10 11 12 20 19 20 19 20 15 16 15 16 15 16 6 8 7 9 11 8 19 8 19 21 22 21 22 8 20 8 -60.0957 179.382 55.1838 -179.9139 -54.856 64.3638 -170.5784 -58.6167 66.4412 66.0458 -162.6603 -60.9256 73.2552 66.9553 -158.8639 -132.9395 -14.8263 -20.3852 97.728 -77.4775 29.65 164.6809 66.9053 -44.5611 -16.5373 94.5468 -129.2288 -18.1446 16.6711 129.6958 -76.911 36.1138 144.1599 -102.8154 -80.5805 36.4874 -24.3176 76.6602 -157.958 23.1984 136.0523 -85.4184 27.4354 -124.3936 123.1938 -17.9273 -130.3399 172.0862 63.3323 47.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0344222584 0 0 0 0 0 0 0 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 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3.630256 2.810845 0.000000 3.609248 3.603523 3.723311 4.924131 3.313490 1.683785 4.684833 3.318816 3.964111 3.078148 5.073488 4.520589 0.970959 0.976603 3.786155 3.451976 4.950981 3.488492 3.921075 4.340517 3.068940 3.607791 2.824556 2.670368 4.248893 4.856843 0.000000 3.759877 2.839649 3.474578 4.835895 5.241287 3.930066 3.298810 4.736199 1.652640 3.579539 3.151208 3.438669 3.420129 3.959852 0.970327 0.973224 6.583329 5.370720 5.479059 4.677978 2.960447 3.560618 4.480598 4.221802 2.635545 3.870516 3.893493 0.000000 3.627927 3.664973 4.907389 3.980485 3.160414 3.970957 4.618359 3.089297 5.761494 4.694016 6.579402 3.725587 4.839180 3.368040 5.315351 6.124840 0.961914 0.989189 1.577614 2.966534 5.721867 6.986052 2.690176 4.120082 5.659980 3.981669 4.056496 5.983353 0.000000 4.687608 3.899018 5.789481 5.396320 4.964737 2.962532 2.921297 1.075769 4.329641 2.858863 4.605948 2.951674 4.826612 3.888750 4.857881 5.594166 3.189025 3.036465 1.011120 1.021408 6.134388 7.158460 4.149719 2.470221 3.835027 2.565461 4.077252 5.232975 2.581887 0.000000 3.646063 3.770910 2.699480 4.886013 4.191025 4.013750 5.482672 5.564081 3.956932 4.668798 5.408906 5.230565 1.959708 3.009849 2.936020 1.913686 6.826005 5.293326 6.131088 6.061038 0.977476 0.961961 3.864603 4.828308 4.778482 5.828366 2.871489 2.823402 6.125284 6.222127 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:-1.8144,-.8709,-.5044;-.6629,-.2948,-1.1452;-2.7518,.1882,-.2851;-2.3749,-1.8481,-1.2997;-2.0923,-1.7992,1.2605;1.5256,.7246,1.8578;2.2066,.5067,-1.7865;2.6529,-.5766,.8907;1.3264,2.4231,-.9517;2.487,1.3394,.7742;2.8131,2.8901,-1.203;1.0617,-.5216,-1.9224;-.6761,1.3981,2.0974;-.5354,-.1086,1.8383;-.6108,1.6253,-1.331;-.8499,2.7567,-.3331;.6328,-3.8356,.304;-.0488,-2.4997,.7702;2.0493,-2.1345,.541;2.5442,-1.15,-.6509;-2.5077,1.6451,.673;-2.7294,2.9698,1.4668;-1.3535,-1.3987,.7894;2.4477,.6736,1.4893;2.284,2.1511,-.8872;2.0295,-.4428,-1.9397;-.0999,.6404,2.289;-.3154,2.5233,-1.1122;.7824,-3.034,.8143;2.7661,-1.4652,.295;-2.0498,2.389,1.1117; 0.5122037 0.4291441 0.3420419 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.81D-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 -7.45898200e-02 8.83286206e-01 2.75474720e-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 0.004422951 -0.000813966 -0.001933698 0.003441600 -0.000896505 0.000996138 -0.004191568 -0.001784867 -0.001968952 -0.001647704 0.004230379 0.001608510 -0.000627165 -0.000129718 0.000953848 -0.002431794 -0.000417804 -0.001452556 0.000585291 -0.001425604 -0.000541901 0.000085533 -0.001920508 -0.002483522 -0.001808437 -0.000442956 -0.001356783 -0.000402046 -0.000374337 -0.000580856 0.001698510 -0.000638066 -0.000436475 -0.001548470 0.001374449 -0.000196969 0.001587584 -0.000396339 -0.002181730 0.000181059 0.001297864 0.001210896 -0.000124296 0.001972263 0.000082075 -0.000988167 -0.001234349 0.001215157 0.001080699 0.001787546 0.000265238 -0.000193174 -0.000945434 -0.001109292 -0.001019765 0.001449697 -0.000341233 0.000517106 0.000228812 0.000197026 0.000317840 0.001954982 0.001168692 -0.000941949 -0.000260000 -0.001665484 -0.002033632 -0.000076301 0.000906150 0.001938109 0.000433551 0.001687270 -0.001503372 0.001768815 0.001904924 0.000759797 -0.000222528 0.000661298 0.000219663 -0.002195029 0.002198634 0.001584977 -0.000910702 -0.001105011 -0.000093510 -0.001929445 0.000837786 -0.000188622 0.001082335 0.001858533 0.001322955 -0.000566235 -0.000397713 0.004422951 0.001489754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99492085289 -1012.99492190029 -0.000001047402 -1012.99492189729 0.000000002995 -1012.99492191610 -0.000000018803 -1012.99492191628 -0.000000000183 -1012.99492191635 -0.000000000071 -1012.99492191636 -0.000000000011 -1012.99492192 7 1.009874779688e+03 -4.605677954303e+03 1.480855705868e+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) PT52515.700S Wed Mar 13 18:50:09 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 0.899640 -0.470406 -0.406826 -0.322260 0.289774 0.432246 0.333872 0.471071 0.421548 0.353142 0.312361 0.280588 0.340484 0.337153 0.261734 0.377401 0.280417 0.396924 0.485150 0.386271 0.283277 0.309466 -0.801793 -0.669111 -0.781634 -0.552182 -0.654927 -0.586442 -0.685109 -0.642684 -0.679146 -0.00000 -24.65898 -24.65015 -24.63328 -19.18485 -19.16300 -19.15610 -19.15572 -19.14936 -19.14342 -19.14183 -19.13878 -19.12700 -6.86303 -1.20422 -1.16461 -1.15431 -1.09357 -1.05357 -1.04929 -1.04578 -1.03903 -1.03272 -1.02501 -1.02291 -1.01145 -0.59650 -0.59223 -0.58120 -0.57971 -0.57332 -0.57175 -0.55785 -0.55494 -0.54648 -0.54086 -0.52841 -0.50777 -0.50287 -0.46612 -0.45382 -0.45209 -0.43418 -0.43258 -0.42584 -0.41978 -0.41620 -0.41322 -0.40591 -0.39836 -0.39538 -0.38500 -0.37280 -0.36719 -0.35635 -0.35348 -0.35332 -0.34568 -0.34421 -0.33643 -0.33533 -0.32353 -0.02420 -0.00211 0.00377 0.02816 0.03577 0.05320 0.06537 0.06756 0.07359 0.09184 0.09835 0.10342 0.11105 0.11552 0.11954 0.12762 0.13025 0.14311 0.14626 0.14731 0.15449 0.15516 0.16790 0.17233 0.17851 0.18643 0.18986 0.19255 0.19697 0.19975 0.20338 0.20872 0.22042 0.22129 0.22257 0.22997 0.23139 0.23696 0.24142 0.24765 0.24976 0.25967 0.26238 0.26747 0.27124 0.27733 0.28246 0.28856 0.29184 0.30059 0.30232 0.30579 0.31175 0.31469 0.32084 0.33211 0.34141 0.35037 0.35759 0.36623 0.37506 0.39105 0.39933 0.41812 0.42400 0.43406 0.43892 0.44740 0.46401 0.47599 0.48706 0.49074 0.50008 0.51255 0.51712 0.52080 0.52615 0.53409 0.53955 0.54831 0.55649 0.57178 0.57646 0.58968 0.59446 0.60311 0.61368 0.61436 0.62944 0.63369 0.65235 0.65592 0.66718 0.67572 0.70159 0.77775 0.92158 0.93149 0.93783 0.95067 0.95704 0.95836 0.96008 0.97180 0.98091 0.99758 1.00776 1.01112 1.02072 1.02617 1.03267 1.03753 1.04105 1.05105 1.06238 1.06936 1.07181 1.08692 1.08952 1.10344 1.10871 1.12500 1.13891 1.16806 1.18772 1.20124 1.23121 1.23382 1.24929 1.27054 1.28361 1.28484 1.29169 1.30683 1.32020 1.33052 1.34104 1.34710 1.36146 1.36984 1.37366 1.37875 1.39096 1.39676 1.40081 1.41678 1.42508 1.43265 1.43947 1.44177 1.45218 1.46965 1.47716 1.48279 1.49876 1.51446 1.52285 1.53963 1.55015 1.55963 1.56767 1.59182 1.59392 1.61269 1.62797 1.64157 1.64914 1.65471 1.67422 1.68523 1.71057 1.71595 1.72827 1.74467 1.76117 1.77313 1.78729 1.79864 1.81723 1.84705 1.86502 1.96815 1.99915 2.01360 2.01933 2.03714 2.05892 2.10262 2.13630 2.16089 2.18035 2.18407 2.20405 2.23401 2.25079 2.26647 2.26796 2.27637 2.30057 2.32223 2.33843 2.37195 2.41191 2.41676 2.43114 2.45847 2.48038 2.49256 2.50988 2.58554 2.60356 2.65233 2.65907 2.67399 2.69449 2.70890 2.71724 2.73008 2.75713 2.79875 2.81465 2.82689 2.85977 2.91110 3.04547 3.05713 3.07203 3.09342 3.09911 3.11774 3.12242 3.13210 3.13591 3.14005 3.14186 3.15228 3.16991 3.18134 3.18270 3.20749 3.21214 3.27159 3.27445 3.29150 3.29678 3.30110 3.32562 3.34173 3.34765 3.36942 3.49671 3.51985 3.65185 3.66148 3.69016 3.70134 3.71092 3.72794 3.73784 3.78744 3.80498 3.81119 3.81649 3.83066 3.84220 3.85050 3.86934 3.87673 3.88448 3.89195 3.89554 3.90579 3.91301 3.92437 3.92627 3.93933 3.96295 3.98032 4.08633 4.22546 4.24592 4.36776 4.65118 4.68539 4.94985 4.96256 4.97910 4.98135 4.99167 4.99763 5.03855 5.13665 5.17584 5.31429 5.32739 5.35771 5.38362 5.40286 5.42107 5.46233 5.48189 5.54998 5.62337 5.63568 5.64427 5.65212 5.66311 5.67467 5.69861 5.74262 5.79329 6.33884 6.35079 6.37272 6.41196 6.42518 6.48368 6.54059 6.65696 6.67415 14.56424 49.85865 49.87965 49.89323 49.90139 49.90485 49.92327 49.93924 49.94709 49.95849 66.83470 66.84371 66.85541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943719 -0.508145 -0.421858 -0.321423 0.289588 0.418703 0.326805 0.459398 0.403891 0.349251 0.319317 0.297345 0.346540 0.325294 0.273078 0.349969 0.286154 0.389387 0.474666 0.400794 0.287751 0.314556 -0.798762 -0.667174 -0.769538 -0.549858 -0.650496 -0.585745 -0.683543 -0.621134 -0.678531 -0.00000 3.34375421e-02 7.11754087e-01 5.06848494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0850 1.8091 1.2883 2.2225 -82.1532 -63.7892 -92.4791 -1.0969 -15.3515 -1.4854 -2.6794 15.6846 -13.0052 -1.0969 -15.3515 -1.4854 -21.8085 -4.5241 -14.0634 1.1060 51.8935 16.5622 -18.5427 9.5346 11.1264 -12.1068 -1832.3220 -1176.6665 -916.7847 4.7971 -135.2384 -6.8058 60.4771 -12.4540 -6.7018 -423.1771 -457.8792 -391.5045 -35.8017 -113.8196 2.1123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9949219 1.432E-9 2.011E-5 6.4134364,-11.8187806,5.4053442,1.0052712,-1.9922532,11.7845514 C01[X(B1F3H18O9)] 0.0529767 0.7527953 0.4417014 0.000014750 -0.000014348 0.000000221 0.000046688 -0.000009753 0.000010839 -0.000028029 -0.000003941 -0.000008743 -0.000018916 0.000033501 0.000005436 -0.000001477 0.000001129 0.000012849 0.000018328 -0.000013219 0.000017092 0.000012244 0.000001682 0.000019385 -0.000024532 -0.000002080 -0.000011649 -0.000041149 0.000008503 0.000016425 0.000010031 0.000002477 -0.000032671 0.000004536 -0.000019345 0.000032725 0.000011873 0.000017630 -0.000008282 -0.000006864 -0.000000679 -0.000017897 -0.000025003 -0.000000632 -0.000005937 -0.000038838 0.000032880 0.000026849 -0.000020834 -0.000003552 0.000033064 0.000012638 0.000002137 0.000010195 0.000005453 -0.000014612 0.000003203 -0.000012747 -0.000002704 -0.000009651 0.000033772 0.000011170 -0.000019996 0.000020758 0.000003899 -0.000001414 -0.000007501 -0.000010899 0.000009918 -0.000003983 0.000017817 -0.000005791 -0.000001414 0.000009597 0.000007022 0.000014250 -0.000010962 -0.000052420 -0.000055122 -0.000004708 0.000001673 0.000028078 -0.000008801 0.000018381 0.000062478 -0.000027771 -0.000040176 -0.000012813 0.000005525 -0.000005300 0.000008241 -0.000001569 0.000024246 -0.000004896 0.000001628 -0.000029596 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:1.515,-1.5229,.2469;.0962,-1.3556,.412;2.1293,-1.192,1.4966;1.8135,-2.823,-.1028;2.8829,-.6301,-.9304;-.4157,2.3364,-.5647;-2.7893,-.4619,.0079;-1.5084,1.3576,-1.8865;-2.1225,.7858,1.7807;-1.9156,2.0953,-.1539;-3.589,1.3383,1.5917;-1.6602,-1.4647,-.318;1.3434,2.0467,.9118;1.4753,1.187,-.3534;-.5265,-.5929,2.0718;-.1039,.6532,2.8474;.6704,-1.3645,-3.5863;1.1316,-.6127,-2.2868;-.7994,.1315,-2.8392;-2.0655,-.1938,-1.8769;2.0529,.3484,2.346;2.3078,1.5259,3.3372;1.934,-.5568,-.7808;-1.3485,2.3487,-.9091;-2.8064,1.0579,1.1073;-2.4829,-1.0917,-.6746;1.1602,2.0572,-.0417;-.8832,.1088,2.6391;.6072,-.525,-3.1209;-1.6827,.5038,-2.5173;1.7146,1.2147,2.6468; Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 9-agua-BF3/ CONF107 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.515,-1.5229,.2469;.0962,-1.3556,.412;2.1293,-1.192,1.4966;1.8135,-2.823,-.1028;2.8829,-.6301,-.9304;-.4157,2.3364,-.5647;-2.7893,-.4619,.0079;-1.5084,1.3576,-1.8865;-2.1225,.7858,1.7807;-1.9156,2.0953,-.1539;-3.589,1.3383,1.5917;-1.6602,-1.4647,-.318;1.3434,2.0467,.9118;1.4753,1.187,-.3534;-.5265,-.5929,2.0718;-.1039,.6532,2.8474;.6704,-1.3644,-3.5863;1.1317,-.6127,-2.2868;-.7994,.1315,-2.8392;-2.0655,-.1938,-1.8769;2.0529,.3484,2.346;2.3078,1.5259,3.3372;1.934,-.5568,-.7808;-1.3485,2.3487,-.9091;-2.8064,1.0579,1.1073;-2.4829,-1.0917,-.6746;1.1602,2.0572,-.0417;-.8832,.1088,2.6391;.6072,-.525,-3.1209;-1.6827,.5038,-2.5173;1.7146,1.2147,2.6468; Optimization 9-agua-BF3/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF107/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 3 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 23 24 27 25 26 24 30 25 28 24 25 25 26 27 27 28 28 31 29 23 29 29 30 26 30 31 31 1.4382 1.4313 1.379 1.4715 1.7607 0.9634 0.9944 1.6838 1.8759 0.9779 1.4012 1.0758 0.9976 1.6526 0.9779 1.8601 0.9622 0.9711 0.971 0.9766 0.9703 0.9732 1.9137 0.9619 1.7072 0.9892 1.5776 1.0111 1.5576 1.0214 0.9775 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 24 1 1 5 6 6 8 7 7 7 9 9 10 7 7 12 6 6 13 9 9 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 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 21 26 25 5 18 18 8 10 10 9 10 11 10 11 11 12 20 20 13 14 14 15 16 16 18 19 19 19 20 20 21 22 22 107.2344 110.6311 106.5386 110.2747 109.6247 112.3476 127.2199 159.0117 161.0629 109.8069 117.4392 108.8734 109.8742 105.8646 106.8092 99.6937 92.8749 122.5898 106.3488 107.2885 124.6336 104.8652 104.5592 106.1325 118.9053 110.5254 104.0522 105.5598 118.8454 103.6045 107.2089 120.5386 111.0444 109.7202 103.5935 105.9971 95.8052 127.2779 107.1071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 25 28 23 29 26 3 24 24 25 28 23 29 26 3 6 8 9 16 18 19 20 21 6 8 9 16 18 19 20 21 27 30 28 31 29 30 30 31 27 30 28 31 29 30 30 31 2 1 5 1 6 2 1 6 2 1 5 1 6 2 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8163 169.89 154.5199 171.9615 171.4597 172.5264 162.3273 176.1596 172.5486 188.046 179.1877 179.136 179.7478 189.7582 169.9583 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 2 4 23 2 2 3 3 4 4 1 1 1 1 5 5 8 8 10 10 26 26 26 25 25 6 6 10 10 7 7 10 10 11 11 25 25 24 24 24 7 7 12 12 9 9 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 3 3 23 23 23 23 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 26 26 26 26 28 28 28 28 29 29 29 29 3 3 3 23 23 23 23 23 23 31 31 29 29 29 29 27 27 27 27 25 25 25 26 26 30 30 30 30 28 28 28 28 28 28 24 24 25 25 25 30 30 30 30 31 31 31 31 30 30 30 30 21 21 21 5 18 5 18 5 18 16 22 17 19 17 19 13 14 13 14 9 10 11 12 20 19 20 19 20 15 16 15 16 15 16 6 8 7 9 11 8 19 8 19 21 22 21 22 8 20 8 20 -60.0957 179.382 55.1838 -179.9139 -54.856 64.3638 -170.5784 -58.6167 66.4412 66.0458 -162.6603 -60.9256 73.2552 66.9553 -158.8639 -132.9395 -14.8263 -20.3852 97.728 -77.4775 29.65 164.6809 66.9053 -44.5611 -16.5373 94.5468 -129.2288 -18.1446 16.6711 129.6958 -76.911 36.1138 144.1599 -102.8154 -80.5805 36.4874 -24.3176 76.6602 -157.958 23.1984 136.0523 -85.4184 27.4354 -124.3936 123.1938 -17.9273 -130.3399 172.0862 63.3323 47.9734 -60.7804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00074 0.00101 0.00165 0.00172 0.00313 0.00344 0.00399 0.00441 0.00502 0.00543 0.00565 0.00644 0.00693 0.00730 0.00916 0.00931 0.01051 0.01163 0.01248 0.01302 0.01390 0.01424 0.01510 0.01649 0.01690 0.01798 0.01871 0.01960 0.02124 0.02158 0.02316 0.02438 0.02474 0.02631 0.02743 0.03103 0.03158 0.03385 0.03443 0.03498 0.03943 0.04037 0.04620 0.04991 0.05724 0.06018 0.06158 0.06260 0.06501 0.06728 0.07367 0.07602 0.08009 0.08343 0.08739 0.09928 0.12546 0.13794 0.17073 0.17733 0.19694 0.22309 0.26223 0.28259 0.28665 0.31348 0.34933 0.39378 0.40525 0.42403 0.44348 0.44536 0.45791 0.46496 0.47371 0.48746 0.49683 0.49877 0.50413 0.50762 0.53308 0.53967 0.54071 0.54116 0.74099 1.23350 Angle between quadratic step and forces= 76.78 degrees. 1 2 3 0.00106546 0.00000147 0.00000000 0.00000164 0.00000023 0.00000023 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 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 2.71778 2.70468 2.60590 2.78065 3.32728 1.82065 1.87906 3.18189 3.54488 1.84805 2.64785 2.03291 1.88519 3.12304 1.84789 3.51517 1.81826 1.83507 1.83485 1.84551 1.83365 1.83913 3.61634 1.81775 3.22617 1.86930 2.98126 1.91074 2.94338 1.93018 1.84716 1.81784 1.87159 1.93088 1.85945 1.92466 1.91331 1.96084 2.22041 2.77528 2.81108 1.91649 2.04970 1.90020 1.91767 1.84769 1.86417 1.73998 1.62097 2.13960 1.85614 1.87254 2.17527 1.83024 1.82490 1.85236 2.07529 1.92903 1.81605 1.84237 2.07424 1.80824 1.87115 2.10380 1.93809 1.91498 1.80805 1.85000 1.67212 2.22142 1.86937 2.99741 3.06857 2.96514 2.69688 3.00129 2.99254 3.01115 2.83315 3.07457 3.01154 3.28202 3.12742 3.12651 3.13719 3.31191 2.96633 -1.04887 3.13081 0.96314 -3.14009 -0.95742 1.12336 -2.97716 -1.02305 1.15962 1.15272 -2.83896 -1.06335 1.27855 1.16859 -2.77270 -2.32023 -0.25877 -0.35579 1.70568 -1.35224 0.51749 2.87422 1.16772 -0.77774 -0.28863 1.65015 -2.25547 -0.31668 0.29097 2.26362 -1.34235 0.63030 2.51606 -1.79447 -1.40639 0.63682 -0.42442 1.33797 -2.75689 0.40489 2.37456 -1.49083 0.47884 -2.17108 2.15014 -0.31289 -2.27486 3.00347 1.10536 0.83729 -1.06082 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00005 0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00005 0.00001 -0.00005 -0.00003 -0.00003 -0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00002 0.00002 0.00005 0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00015 -0.00008 0.00008 0.00008 -0.00000 0.00015 -0.00091 -0.00243 0.00011 0.00063 -0.00029 -0.00011 0.00087 -0.00018 0.00285 0.00004 0.00001 -0.00005 0.00003 -0.00012 -0.00006 0.00099 -0.00001 -0.00006 0.00001 0.00004 -0.00001 0.00013 -0.00003 0.00000 0.00001 0.00001 -0.00010 -0.00003 0.00015 0.00001 -0.00005 -0.00111 0.00135 -0.00097 0.00000 -0.00120 0.00060 0.00039 0.00008 -0.00003 0.00057 -0.00021 -0.00141 -0.00022 -0.00051 0.00170 -0.00021 0.00013 -0.00096 0.00010 -0.00107 -0.00003 -0.00048 0.00106 0.00014 -0.00014 0.00064 0.00016 0.00023 0.00004 0.00006 0.00073 -0.00189 -0.00013 0.00080 -0.00019 -0.00036 -0.00092 -0.00026 -0.00027 0.00024 0.00022 -0.00065 -0.00013 0.00048 -0.00082 0.00042 -0.00013 0.00003 -0.00050 -0.00071 -0.00069 -0.00074 -0.00168 -0.00182 -0.00169 -0.00182 -0.00185 -0.00199 0.00076 -0.00127 0.00095 0.00164 0.00054 0.00123 0.00048 -0.00013 0.00090 0.00028 -0.00081 -0.00101 0.00014 0.00054 0.00163 -0.00070 -0.00061 -0.00088 -0.00079 -0.00047 -0.00023 -0.00029 -0.00005 -0.00214 -0.00191 0.00217 0.00264 -0.00215 -0.00164 -0.00118 -0.00098 -0.00066 -0.00052 -0.00020 0.00059 0.00069 -0.00018 -0.00008 -0.00057 -0.00064 -0.00098 -0.00105 -0.00013 -0.00015 -0.00008 0.00008 0.00008 -0.00000 0.00015 -0.00091 -0.00243 0.00011 0.00063 -0.00029 -0.00011 0.00087 -0.00018 0.00285 0.00004 0.00001 -0.00005 0.00003 -0.00012 -0.00006 0.00099 -0.00001 -0.00006 0.00001 0.00004 -0.00001 0.00013 -0.00003 0.00000 0.00001 0.00001 -0.00010 -0.00003 0.00015 0.00001 -0.00005 -0.00111 0.00135 -0.00097 0.00000 -0.00120 0.00060 0.00039 0.00008 -0.00003 0.00057 -0.00022 -0.00141 -0.00022 -0.00051 0.00170 -0.00021 0.00013 -0.00096 0.00010 -0.00107 -0.00003 -0.00048 0.00106 0.00014 -0.00014 0.00064 0.00016 0.00023 0.00004 0.00006 0.00073 -0.00189 -0.00013 0.00080 -0.00019 -0.00036 -0.00092 -0.00026 -0.00027 0.00024 0.00022 -0.00065 -0.00013 0.00048 -0.00082 0.00042 -0.00013 0.00003 -0.00050 -0.00071 -0.00069 -0.00074 -0.00168 -0.00182 -0.00169 -0.00182 -0.00185 -0.00199 0.00075 -0.00127 0.00095 0.00164 0.00054 0.00123 0.00048 -0.00013 0.00090 0.00028 -0.00081 -0.00101 0.00014 0.00054 0.00163 -0.00070 -0.00061 -0.00088 -0.00079 -0.00047 -0.00023 -0.00028 -0.00005 -0.00214 -0.00191 0.00217 0.00264 -0.00215 -0.00164 -0.00118 -0.00098 -0.00066 -0.00052 -0.00020 0.00059 0.00069 -0.00018 -0.00008 -0.00057 -0.00064 -0.00098 -0.00105 2.71765 2.70453 2.60583 2.78073 3.32735 1.82065 1.87921 3.18098 3.54245 1.84816 2.64848 2.03262 1.88508 3.12391 1.84771 3.51802 1.81829 1.83508 1.83480 1.84554 1.83353 1.83907 3.61733 1.81775 3.22611 1.86930 2.98130 1.91073 2.94351 1.93015 1.84716 1.81785 1.87160 1.93078 1.85942 1.92481 1.91332 1.96079 2.21930 2.77663 2.81011 1.91650 2.04850 1.90080 1.91805 1.84776 1.86414 1.74056 1.62076 2.13818 1.85592 1.87203 2.17697 1.83003 1.82504 1.85140 2.07539 1.92796 1.81603 1.84188 2.07530 1.80838 1.87101 2.10444 1.93825 1.91521 1.80809 1.85006 1.67285 2.21953 1.86924 2.99821 3.06838 2.96478 2.69596 3.00104 2.99226 3.01139 2.83337 3.07392 3.01141 3.28250 3.12660 3.12694 3.13706 3.31193 2.96583 -1.04958 3.13012 0.96240 3.14141 -0.95924 1.12167 -2.97897 -1.02491 1.15763 1.15347 -2.84023 -1.06240 1.28018 1.16913 -2.77147 -2.31975 -0.25890 -0.35489 1.70596 -1.35304 0.51648 2.87436 1.16826 -0.77611 -0.28933 1.64954 -2.25635 -0.31747 0.29050 2.26338 -1.34263 0.63025 2.51392 -1.79637 -1.40422 0.63946 -0.42658 1.33633 -2.75806 0.40391 2.37390 -1.49135 0.47863 -2.17049 2.15083 -0.31307 -2.27494 3.00290 1.10472 0.83632 -1.06187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.004399 0.001066 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.049221e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1101.9870390783 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) -0.0344922471 0.000000 1.438188 0.000000 1.431255 2.310112 0.000000 1.378985 2.316802 2.306066 0.000000 2.013499 3.177122 2.602647 2.576250 0.000000 4.391022 3.853163 4.814130 5.639363 4.451434 0.000000 4.439592 3.047594 5.190537 5.174221 5.751746 3.713843 0.000000 4.689341 3.901151 5.583778 5.629722 4.914164 1.974680 2.922326 0.000000 4.573243 3.373658 4.697929 5.662471 5.865931 3.289099 2.268104 3.761926 0.000000 5.002154 4.034373 5.467343 6.172411 5.572870 1.573712 2.707225 1.926652 2.345217 0.000000 6.003859 4.714807 6.253842 7.026747 7.219516 3.964325 2.527650 4.053028 1.578451 2.533834 0.000000 3.225640 1.905207 4.210420 3.736032 4.659569 4.007310 1.544875 3.232419 3.111822 3.572975 3.901868 0.000000 3.635020 3.657950 3.383589 4.996388 3.595647 2.314818 4.918276 4.054382 3.789129 3.429180 5.029200 4.781654 0.000000 2.775872 2.992064 3.083767 4.031994 2.369831 2.223062 4.586563 3.358926 4.202341 3.516167 5.427131 4.106651 1.535250 0.000000 2.891818 1.929795 2.782582 3.895835 4.542899 3.942588 3.065458 4.520646 2.129100 3.756285 3.652293 2.785065 3.436479 3.613362 0.000000 3.757494 3.163266 3.196333 4.946113 4.983897 3.817395 4.064182 4.987809 2.286988 3.790715 3.767235 4.114327 2.789810 3.608821 1.527402 0.000000 3.928383 4.039344 5.290940 3.945715 3.533922 4.899657 5.069740 3.878934 6.420960 5.517161 7.229068 4.015392 5.685192 4.196400 5.834501 6.786957 0.000000 2.719367 2.984524 3.955317 3.181163 2.215163 3.749319 4.545562 3.318479 5.393486 4.600918 6.413561 3.520862 4.165033 2.663631 4.663298 5.430318 1.570604 0.000000 4.197392 3.685657 5.397072 4.800447 4.217031 3.191018 3.523932 1.706957 4.849997 3.509081 5.373237 3.105720 4.725409 3.531009 4.971631 5.752693 2.226279 2.141991 0.000000 4.370016 3.355807 5.474734 5.010632 5.056949 3.293246 2.036720 1.648351 3.786896 2.868985 4.086517 2.051720 4.941306 4.094486 4.256696 5.184944 3.431844 3.250411 1.623230 0.000000 2.863084 3.236146 1.760720 4.013934 3.518677 4.303341 5.437866 5.622791 4.236185 5.005055 5.777558 4.916494 2.333399 2.885065 2.759416 2.235187 6.327543 4.820266 5.921969 5.923496 0.000000 4.412898 4.663781 3.287381 5.566966 4.815758 4.826891 6.404354 6.471359 4.753716 5.508966 6.152525 6.168437 2.661565 3.798438 3.758130 2.611044 7.679219 6.130723 7.053175 7.019185 1.560134 0.000000 1.471457 2.332034 2.372410 2.368508 0.963447 3.733441 4.789607 4.091132 4.981885 4.716576 6.302676 3.735873 3.160954 1.853061 3.767265 4.333691 3.181143 1.707217 3.490288 4.162758 3.257412 4.629870 0.000000 4.952318 4.189755 5.515320 6.115117 5.174796 0.994357 3.288885 1.401182 3.205709 0.977862 3.506406 3.871570 3.263867 3.103585 4.267805 4.305181 5.003111 4.101104 2.990498 2.813370 5.115310 5.663542 4.385523 0.000000 5.106431 3.838399 5.438273 6.153805 6.274530 3.185166 1.875870 3.276744 0.997599 1.860148 0.962179 3.115930 4.270463 4.525854 2.975495 3.239650 6.323417 5.460650 4.523404 3.319757 5.064672 5.598767 5.351947 2.803105 0.000000 4.125311 2.811006 5.098632 4.667209 5.391660 4.004698 0.977948 2.901271 3.111854 3.278767 3.502159 0.971078 5.196790 4.578550 3.408639 4.594424 4.300614 3.986640 3.002670 1.557571 5.636609 6.774716 4.450373 3.630256 2.810845 0.000000 3.609248 3.603523 3.723311 4.924131 3.313490 1.683785 4.684833 3.318816 3.964111 3.078148 5.073488 4.520589 0.970959 0.976603 3.786155 3.451976 4.950981 3.488492 3.921075 4.340517 3.068940 3.607791 2.824556 2.670368 4.248893 4.856843 0.000000 3.759877 2.839649 3.474578 4.835895 5.241287 3.930066 3.298810 4.736199 1.652640 3.579539 3.151208 3.438669 3.420129 3.959852 0.970327 0.973224 6.583329 5.370720 5.479059 4.677978 2.960447 3.560618 4.480598 4.221802 2.635545 3.870516 3.893493 0.000000 3.627927 3.664973 4.907389 3.980485 3.160414 3.970957 4.618359 3.089297 5.761494 4.694016 6.579402 3.725587 4.839180 3.368040 5.315351 6.124840 0.961914 0.989189 1.577614 2.966534 5.721867 6.986052 2.690176 4.120082 5.659980 3.981669 4.056496 5.983353 0.000000 4.687608 3.899018 5.789481 5.396320 4.964737 2.962532 2.921297 1.075769 4.329641 2.858863 4.605948 2.951674 4.826612 3.888750 4.857881 5.594166 3.189025 3.036465 1.011120 1.021408 6.134388 7.158460 4.149719 2.470221 3.835027 2.565461 4.077252 5.232975 2.581887 0.000000 3.646063 3.770910 2.699480 4.886013 4.191025 4.013750 5.482672 5.564081 3.956932 4.668798 5.408906 5.230565 1.959708 3.009849 2.936020 1.913686 6.826005 5.293326 6.131088 6.061038 0.977476 0.961961 3.864603 4.828308 4.778482 5.828366 2.871489 2.823402 6.125284 6.222127 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:-1.8144,-.8709,-.5044;-.6629,-.2948,-1.1452;-2.7518,.1882,-.2851;-2.3749,-1.8481,-1.2997;-2.0923,-1.7992,1.2605;1.5256,.7246,1.8578;2.2066,.5067,-1.7865;2.6529,-.5766,.8907;1.3264,2.4231,-.9517;2.487,1.3394,.7742;2.8131,2.8901,-1.203;1.0617,-.5216,-1.9224;-.6761,1.3981,2.0974;-.5354,-.1086,1.8383;-.6108,1.6253,-1.331;-.8499,2.7567,-.3331;.6328,-3.8356,.304;-.0488,-2.4997,.7702;2.0493,-2.1345,.541;2.5442,-1.15,-.6509;-2.5077,1.6451,.673;-2.7294,2.9698,1.4668;-1.3535,-1.3987,.7894;2.4477,.6736,1.4893;2.284,2.1511,-.8872;2.0295,-.4428,-1.9397;-.0999,.6404,2.289;-.3154,2.5233,-1.1122;.7824,-3.034,.8143;2.7661,-1.4652,.295;-2.0498,2.389,1.1117; 0.5122037 0.4291441 0.3420419 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= 1.81D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99492191636 -1012.99492192 1 1.009874777253e+03 -4.605677956349e+03 1.480855710349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.06% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.49D+01 1.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.57D+00 1.92D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.40D-02 1.61D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.10D-04 9.82D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.78D-07 4.10D-05. 71 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.84D-10 9.96D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.48D-13 3.47D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.82D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 543 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.141 0.054 97.900 -2.433 0.678 86.020 112.560 1.030 115.034 -2.706 2.252 104.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18788.900S Wed Mar 13 19:29:31 2024 -24.65898 -24.65015 -24.63328 -19.18485 -19.16300 -19.15610 -19.15572 -19.14936 -19.14342 -19.14183 -19.13878 -19.12700 -6.86303 -1.20422 -1.16461 -1.15431 -1.09357 -1.05357 -1.04929 -1.04578 -1.03903 -1.03272 -1.02501 -1.02291 -1.01145 -0.59650 -0.59223 -0.58120 -0.57971 -0.57332 -0.57175 -0.55785 -0.55494 -0.54648 -0.54086 -0.52841 -0.50777 -0.50287 -0.46612 -0.45382 -0.45209 -0.43418 -0.43258 -0.42584 -0.41978 -0.41620 -0.41322 -0.40591 -0.39836 -0.39538 -0.38500 -0.37280 -0.36719 -0.35635 -0.35348 -0.35332 -0.34568 -0.34421 -0.33643 -0.33533 -0.32353 -0.02420 -0.00211 0.00377 0.02816 0.03577 0.05320 0.06537 0.06756 0.07359 0.09184 0.09835 0.10342 0.11105 0.11552 0.11954 0.12762 0.13025 0.14311 0.14626 0.14731 0.15449 0.15516 0.16790 0.17233 0.17851 0.18643 0.18986 0.19255 0.19697 0.19975 0.20338 0.20872 0.22042 0.22129 0.22257 0.22997 0.23139 0.23696 0.24142 0.24765 0.24976 0.25967 0.26238 0.26747 0.27124 0.27733 0.28246 0.28856 0.29184 0.30059 0.30232 0.30579 0.31175 0.31469 0.32084 0.33211 0.34141 0.35037 0.35759 0.36623 0.37506 0.39105 0.39933 0.41812 0.42400 0.43406 0.43892 0.44740 0.46401 0.47599 0.48706 0.49074 0.50008 0.51255 0.51712 0.52080 0.52615 0.53409 0.53955 0.54831 0.55649 0.57178 0.57646 0.58968 0.59446 0.60311 0.61368 0.61436 0.62944 0.63369 0.65235 0.65592 0.66718 0.67572 0.70159 0.77775 0.92158 0.93149 0.93783 0.95067 0.95704 0.95836 0.96008 0.97180 0.98091 0.99758 1.00776 1.01112 1.02072 1.02617 1.03267 1.03753 1.04105 1.05105 1.06238 1.06936 1.07181 1.08692 1.08952 1.10344 1.10871 1.12500 1.13891 1.16806 1.18772 1.20124 1.23121 1.23382 1.24929 1.27054 1.28361 1.28484 1.29169 1.30683 1.32020 1.33052 1.34104 1.34710 1.36146 1.36984 1.37366 1.37875 1.39096 1.39676 1.40081 1.41678 1.42508 1.43265 1.43947 1.44177 1.45218 1.46965 1.47716 1.48279 1.49876 1.51446 1.52285 1.53963 1.55015 1.55963 1.56767 1.59182 1.59392 1.61269 1.62797 1.64157 1.64914 1.65471 1.67422 1.68523 1.71057 1.71595 1.72827 1.74467 1.76117 1.77313 1.78729 1.79864 1.81723 1.84705 1.86502 1.96815 1.99915 2.01360 2.01933 2.03714 2.05892 2.10262 2.13630 2.16089 2.18035 2.18407 2.20405 2.23401 2.25079 2.26647 2.26796 2.27637 2.30057 2.32223 2.33843 2.37195 2.41191 2.41676 2.43114 2.45847 2.48038 2.49256 2.50988 2.58554 2.60356 2.65233 2.65907 2.67399 2.69449 2.70890 2.71724 2.73008 2.75713 2.79875 2.81465 2.82689 2.85977 2.91110 3.04547 3.05713 3.07203 3.09342 3.09911 3.11774 3.12242 3.13210 3.13591 3.14005 3.14186 3.15228 3.16991 3.18134 3.18270 3.20749 3.21214 3.27159 3.27445 3.29150 3.29678 3.30110 3.32562 3.34173 3.34765 3.36942 3.49671 3.51985 3.65185 3.66148 3.69016 3.70134 3.71092 3.72794 3.73784 3.78744 3.80498 3.81119 3.81649 3.83066 3.84220 3.85050 3.86934 3.87673 3.88448 3.89195 3.89554 3.90579 3.91301 3.92437 3.92627 3.93933 3.96295 3.98032 4.08633 4.22546 4.24592 4.36776 4.65118 4.68539 4.94985 4.96256 4.97910 4.98135 4.99167 4.99763 5.03855 5.13665 5.17584 5.31429 5.32739 5.35771 5.38362 5.40286 5.42107 5.46233 5.48189 5.54998 5.62337 5.63568 5.64427 5.65212 5.66311 5.67467 5.69861 5.74262 5.79329 6.33884 6.35079 6.37272 6.41196 6.42518 6.48368 6.54059 6.65696 6.67415 14.56424 49.85865 49.87965 49.89323 49.90139 49.90485 49.92327 49.93924 49.94709 49.95849 66.83470 66.84371 66.85541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943719 -0.508145 -0.421858 -0.321423 0.289587 0.418703 0.326805 0.459398 0.403891 0.349251 0.319317 0.297345 0.346540 0.325294 0.273078 0.349969 0.286154 0.389387 0.474666 0.400794 0.287751 0.314556 -0.798761 -0.667174 -0.769538 -0.549858 -0.650496 -0.585745 -0.683544 -0.621134 -0.678531 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.943719 -0.508145 -0.421858 -0.321423 -0.509174 0.100780 -0.046330 0.074293 0.021338 0.037302 -0.008003 0.713724 -0.076224 0.00000 3.34378452e-02 7.11754033e-01 5.06848670e-01 9.61411981e+01 5.41354595e-02 9.79003148e+01 -2.43327708e+00 6.77885333e-01 8.60198359e+01 -3.7997 -2.4902 -0.0006 -0.0003 0.0004 3.8466 41.9100 51.2506 53.4071 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 41.9061 51.2487 53.4044 56.8615 67.8154 70.8384 79.1725 87.8548 101.1812 112.4071 137.5983 145.9292 154.2660 171.5897 172.7747 190.5011 192.4709 215.3103 233.9342 275.1621 280.4648 284.6063 314.3306 320.6843 330.0584 340.1744 354.3398 360.4417 391.2436 427.1328 436.0626 446.7047 484.7913 491.6228 504.1275 511.1823 540.5318 549.6582 567.3874 578.4547 603.4391 627.9421 679.1353 698.9796 719.8310 739.6951 744.9029 756.2614 818.5154 853.6139 901.9007 919.3995 967.5592 979.2448 1003.9776 1023.5731 1095.5886 1112.0123 1183.5127 1422.3333 1626.4746 1647.8226 1655.9584 1692.8400 1705.4946 1715.9119 1736.0005 1771.8319 1836.7951 1995.7946 2786.0308 3000.9575 3179.6138 3264.0504 3349.1514 3557.1926 3578.0194 3594.6559 3600.0484 3663.0621 3715.3347 3727.0892 3750.9069 3847.6318 3875.2285 3879.3420 3883.9862 8.3369 6.7931 8.1111 8.2319 6.3574 6.1046 6.0547 7.4622 6.5895 6.4915 6.6762 5.6624 5.6236 5.4774 5.2605 6.2945 5.7366 6.6290 5.5669 1.8975 1.9481 1.2271 3.9989 3.9430 3.8451 3.5566 1.2493 6.4232 1.0966 4.7114 1.1746 1.5423 1.6109 2.4023 2.3723 2.6278 1.1920 1.6947 1.1180 1.0653 1.0681 1.0460 1.0551 1.0820 1.0560 6.1326 1.1112 1.2087 1.1908 1.0823 1.0481 1.5154 1.1292 1.6084 3.7647 1.0697 3.4260 1.0593 2.0614 1.0982 1.0770 1.0729 1.0744 1.0703 1.0642 1.0712 1.0669 1.0290 1.0688 1.1124 1.0917 1.0493 1.0687 1.0674 1.0656 1.0628 1.0622 1.0566 1.0629 1.0552 1.0668 1.0709 1.0734 1.0652 1.0661 1.0669 1.0697 0.0086 0.0105 0.0136 0.0157 0.0172 0.0180 0.0224 0.0339 0.0397 0.0483 0.0745 0.0710 0.0789 0.0950 0.0925 0.1346 0.1252 0.1811 0.1795 0.0846 0.0903 0.0586 0.2328 0.2389 0.2468 0.2425 0.0924 0.4917 0.0989 0.5064 0.1316 0.1813 0.2231 0.3421 0.3552 0.4046 0.2052 0.3017 0.2121 0.2100 0.2292 0.2430 0.2867 0.3115 0.3224 1.9770 0.3633 0.4073 0.4700 0.4646 0.5023 0.7547 0.6229 0.9087 2.2358 0.6603 2.4229 0.7718 1.7012 1.3090 1.6786 1.7165 1.7359 1.8072 1.8238 1.8582 1.8943 1.9033 2.1245 2.6107 4.9924 5.5674 6.3657 6.7002 7.0422 7.9231 8.0119 8.0439 8.1166 8.3423 8.6764 8.7644 8.8978 9.2912 9.4331 9.4602 9.5072 2.8824 3.4178 1.3062 2.7494 0.2119 1.0995 2.3185 1.3955 1.6576 2.1669 0.9885 5.6494 11.5193 1.3702 5.3135 11.7482 13.6926 29.8731 14.9730 44.7003 73.5744 49.8758 61.3152 13.0835 25.6757 47.9850 55.2679 21.6012 20.6309 44.6872 27.1474 92.0335 26.5568 12.7567 27.0231 5.9803 64.5652 79.7033 37.8584 45.8250 93.0494 36.9462 22.1227 76.5520 258.9317 33.0625 191.1577 158.2453 98.0207 36.0523 77.6416 194.7559 113.2941 153.3714 459.5384 180.6912 231.8944 87.9437 396.7373 467.8568 98.8509 79.3997 13.7596 105.7967 121.8477 68.5951 23.0237 133.6928 368.3829 1990.6630 1756.7567 889.6493 728.2062 1431.2281 1278.4194 252.9381 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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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:-1.8144,-.8709,-.5044;-.6629,-.2948,-1.1452;-2.7518,.1882,-.2851;-2.3749,-1.8481,-1.2997;-2.0923,-1.7992,1.2605;1.5256,.7246,1.8578;2.2066,.5067,-1.7865;2.6529,-.5766,.8907;1.3264,2.4231,-.9517;2.487,1.3394,.7742;2.8131,2.8901,-1.203;1.0617,-.5216,-1.9224;-.6761,1.3981,2.0974;-.5354,-.1086,1.8383;-.6108,1.6253,-1.331;-.8499,2.7567,-.3331;.6328,-3.8356,.304;-.0488,-2.4997,.7702;2.0493,-2.1345,.541;2.5442,-1.15,-.6509;-2.5077,1.6451,.673;-2.7294,2.9698,1.4668;-1.3535,-1.3987,.7894;2.4477,.6736,1.4893;2.284,2.1511,-.8872;2.0295,-.4428,-1.9397;-.0999,.6404,2.289;-.3154,2.5233,-1.1122;.7824,-3.034,.8143;2.7661,-1.4652,.295;-2.0498,2.389,1.1117; 0.5122037 0.4291441 0.3420419 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= 1.81D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99492191636 -1012.99492192 1 1.009874780473e+03 -4.605677956892e+03 1.480855707672e+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. PT158.500S Wed Mar 13 19:29:51 2024 -24.65898 -24.65015 -24.63328 -19.18485 -19.16300 -19.15610 -19.15572 -19.14936 -19.14342 -19.14183 -19.13878 -19.12700 -6.86303 -1.20422 -1.16461 -1.15431 -1.09357 -1.05357 -1.04929 -1.04578 -1.03903 -1.03272 -1.02501 -1.02291 -1.01145 -0.59650 -0.59223 -0.58120 -0.57971 -0.57332 -0.57175 -0.55785 -0.55494 -0.54648 -0.54086 -0.52841 -0.50777 -0.50287 -0.46612 -0.45382 -0.45209 -0.43418 -0.43258 -0.42584 -0.41978 -0.41620 -0.41322 -0.40591 -0.39836 -0.39538 -0.38500 -0.37280 -0.36719 -0.35635 -0.35348 -0.35332 -0.34568 -0.34421 -0.33643 -0.33533 -0.32353 -0.02420 -0.00211 0.00377 0.02816 0.03577 0.05320 0.06537 0.06756 0.07359 0.09184 0.09835 0.10342 0.11105 0.11552 0.11954 0.12762 0.13025 0.14311 0.14626 0.14731 0.15449 0.15516 0.16790 0.17233 0.17851 0.18643 0.18986 0.19255 0.19697 0.19975 0.20338 0.20872 0.22042 0.22129 0.22257 0.22997 0.23139 0.23696 0.24142 0.24765 0.24976 0.25967 0.26238 0.26747 0.27124 0.27733 0.28246 0.28856 0.29184 0.30059 0.30232 0.30579 0.31175 0.31469 0.32084 0.33211 0.34141 0.35037 0.35759 0.36623 0.37506 0.39105 0.39933 0.41812 0.42400 0.43406 0.43892 0.44740 0.46401 0.47599 0.48706 0.49074 0.50008 0.51255 0.51712 0.52080 0.52615 0.53409 0.53955 0.54831 0.55649 0.57178 0.57646 0.58968 0.59446 0.60311 0.61368 0.61436 0.62944 0.63369 0.65235 0.65592 0.66718 0.67572 0.70159 0.77775 0.92158 0.93149 0.93783 0.95067 0.95704 0.95836 0.96008 0.97180 0.98091 0.99758 1.00776 1.01112 1.02072 1.02617 1.03267 1.03753 1.04105 1.05105 1.06238 1.06936 1.07181 1.08692 1.08952 1.10344 1.10871 1.12500 1.13891 1.16806 1.18772 1.20124 1.23121 1.23382 1.24929 1.27054 1.28361 1.28484 1.29169 1.30683 1.32020 1.33052 1.34104 1.34710 1.36146 1.36984 1.37366 1.37875 1.39096 1.39676 1.40081 1.41678 1.42508 1.43265 1.43947 1.44177 1.45218 1.46965 1.47716 1.48279 1.49876 1.51446 1.52285 1.53963 1.55015 1.55963 1.56767 1.59182 1.59392 1.61269 1.62797 1.64157 1.64914 1.65471 1.67422 1.68523 1.71057 1.71595 1.72827 1.74467 1.76117 1.77313 1.78729 1.79864 1.81723 1.84705 1.86502 1.96815 1.99915 2.01360 2.01933 2.03714 2.05892 2.10262 2.13630 2.16089 2.18035 2.18407 2.20405 2.23401 2.25079 2.26647 2.26796 2.27637 2.30057 2.32223 2.33843 2.37195 2.41191 2.41676 2.43114 2.45847 2.48038 2.49256 2.50988 2.58554 2.60356 2.65233 2.65907 2.67399 2.69449 2.70890 2.71724 2.73008 2.75713 2.79875 2.81465 2.82689 2.85977 2.91110 3.04547 3.05713 3.07203 3.09342 3.09911 3.11774 3.12242 3.13210 3.13591 3.14005 3.14186 3.15228 3.16991 3.18134 3.18270 3.20749 3.21214 3.27159 3.27445 3.29150 3.29678 3.30110 3.32562 3.34173 3.34765 3.36942 3.49671 3.51985 3.65185 3.66148 3.69016 3.70134 3.71092 3.72794 3.73784 3.78744 3.80498 3.81119 3.81649 3.83066 3.84220 3.85050 3.86934 3.87673 3.88448 3.89195 3.89554 3.90579 3.91301 3.92437 3.92627 3.93933 3.96295 3.98032 4.08633 4.22546 4.24592 4.36776 4.65118 4.68539 4.94985 4.96256 4.97910 4.98135 4.99167 4.99763 5.03855 5.13665 5.17584 5.31429 5.32739 5.35771 5.38362 5.40286 5.42107 5.46233 5.48189 5.54998 5.62337 5.63568 5.64427 5.65212 5.66311 5.67467 5.69861 5.74262 5.79329 6.33884 6.35079 6.37272 6.41196 6.42518 6.48368 6.54059 6.65696 6.67415 14.56424 49.85865 49.87965 49.89323 49.90139 49.90485 49.92327 49.93924 49.94709 49.95849 66.83470 66.84371 66.85541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943719 -0.508145 -0.421858 -0.321423 0.289588 0.418703 0.326805 0.459398 0.403891 0.349251 0.319317 0.297345 0.346540 0.325294 0.273078 0.349969 0.286154 0.389387 0.474666 0.400794 0.287751 0.314556 -0.798762 -0.667174 -0.769538 -0.549858 -0.650496 -0.585745 -0.683543 -0.621135 -0.678531 -0.00000 0.0850 1.8091 1.2883 2.2225 -82.1532 -63.7892 -92.4791 -1.0969 -15.3515 -1.4854 -2.6794 15.6846 -13.0052 -1.0969 -15.3515 -1.4854 -21.8085 -4.5241 -14.0634 1.1060 51.8935 16.5622 -18.5427 9.5346 11.1264 -12.1068 -1832.3220 -1176.6665 -916.7847 4.7971 -135.2384 -6.8057 60.4771 -12.4540 -6.7018 -423.1771 -457.8792 -391.5045 -35.8017 -113.8196 2.1123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949219 RMSD=1.691e-09 Dipole=0.0529767,0.7527952,0.4417015 Quadrupole=6.4134363,-11.8187807,5.4053444,1.0052712,-1.9922545,11.7845516 PG=C01 [X(B1F3H18O9)] 0 1.5150186969 -1.5229074191 0.2469102106 0 0.0961719136 -1.355563385 0.4120006087 0 2.1292878604 -1.1920084016 1.496578405 0 1.8134955305 -2.8229785596 -0.1028432916 0 2.882900205 -0.6301215466 -0.9303790655 0 -0.4157329478 2.3364482399 -0.5646607815 0 -2.7893041008 -0.4619339057 0.0079156328 0 -1.5084422543 1.357591654 -1.8864731245 0 -2.1225231539 0.7858482742 1.7806923107 0 -1.9156246798 2.0953259179 -0.15386306 0 -3.588997825 1.3383469443 1.5917377267 0 -1.6602314817 -1.4647266325 -0.3180299621 0 1.3434197273 2.0466737123 0.911752216 0 1.4753272827 1.1869910972 -0.3533714002 0 -0.5264612118 -0.5928963815 2.0717528998 0 -0.1038815584 0.6532153234 2.8473735682 0 0.6703530934 -1.3644501583 -3.5863163544 0 1.1316499383 -0.6126842395 -2.2867583573 0 -0.7994237836 0.1315258252 -2.8392366782 0 -2.0654820495 -0.1937546744 -1.8768625774 0 2.052914544 0.3483661277 2.3460177582 0 2.3077589043 1.5259195076 3.3371996648 0 1.933957008 -0.5567861807 -0.7808471105 0 -1.3484623923 2.3487418895 -0.9090592662 0 -2.8064012552 1.0579322685 1.10727984 0 -2.4828689978 -1.0917392956 -0.674598104 0 1.1602438832 2.0572463841 -0.0417135259 0 -0.8832257887 0.108766921 2.6391344985 0 0.6071667136 -0.5250231149 -3.120861016 0 -1.6826796739 0.5037922334 -2.5173039431 0 1.714562853 1.2146745748 2.6468272784 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.515,-1.5229,.2469;.0962,-1.3556,.412;2.1293,-1.192,1.4966;1.8135,-2.823,-.1028;2.8829,-.6301,-.9304;-.4157,2.3364,-.5647;-2.7893,-.4619,.0079;-1.5084,1.3576,-1.8865;-2.1225,.7858,1.7807;-1.9156,2.0953,-.1539;-3.589,1.3383,1.5917;-1.6602,-1.4647,-.318;1.3434,2.0467,.9118;1.4753,1.187,-.3534;-.5265,-.5929,2.0718;-.1039,.6532,2.8474;.6704,-1.3644,-3.5863;1.1317,-.6127,-2.2868;-.7994,.1315,-2.8392;-2.0655,-.1938,-1.8769;2.0529,.3484,2.346;2.3078,1.5259,3.3372;1.934,-.5568,-.7808;-1.3485,2.3487,-.9091;-2.8064,1.0579,1.1073;-2.4829,-1.0917,-.6746;1.1602,2.0572,-.0417;-.8832,.1088,2.6391;.6072,-.525,-3.1209;-1.6827,.5038,-2.5173;1.7146,1.2147,2.6468; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1101.9870390783 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) -0.0344922471 0.000000 1.438188 0.000000 1.431255 2.310112 0.000000 1.378985 2.316802 2.306066 0.000000 2.013499 3.177122 2.602647 2.576250 0.000000 4.391022 3.853163 4.814130 5.639363 4.451434 0.000000 4.439592 3.047594 5.190537 5.174221 5.751746 3.713843 0.000000 4.689341 3.901151 5.583778 5.629722 4.914164 1.974680 2.922326 0.000000 4.573243 3.373658 4.697929 5.662471 5.865931 3.289099 2.268104 3.761926 0.000000 5.002154 4.034373 5.467343 6.172411 5.572870 1.573712 2.707225 1.926652 2.345217 0.000000 6.003859 4.714807 6.253842 7.026747 7.219516 3.964325 2.527650 4.053028 1.578451 2.533834 0.000000 3.225640 1.905207 4.210420 3.736032 4.659569 4.007310 1.544875 3.232419 3.111822 3.572975 3.901868 0.000000 3.635020 3.657950 3.383589 4.996388 3.595647 2.314818 4.918276 4.054382 3.789129 3.429180 5.029200 4.781654 0.000000 2.775872 2.992064 3.083767 4.031994 2.369831 2.223062 4.586563 3.358926 4.202341 3.516167 5.427131 4.106651 1.535250 0.000000 2.891818 1.929795 2.782582 3.895835 4.542899 3.942588 3.065458 4.520646 2.129100 3.756285 3.652293 2.785065 3.436479 3.613362 0.000000 3.757494 3.163266 3.196333 4.946113 4.983897 3.817395 4.064182 4.987809 2.286988 3.790715 3.767235 4.114327 2.789810 3.608821 1.527402 0.000000 3.928383 4.039344 5.290940 3.945715 3.533922 4.899657 5.069740 3.878934 6.420960 5.517161 7.229068 4.015392 5.685192 4.196400 5.834501 6.786957 0.000000 2.719367 2.984524 3.955317 3.181163 2.215163 3.749319 4.545562 3.318479 5.393486 4.600918 6.413561 3.520862 4.165033 2.663631 4.663298 5.430318 1.570604 0.000000 4.197392 3.685657 5.397072 4.800447 4.217031 3.191018 3.523932 1.706957 4.849997 3.509081 5.373237 3.105720 4.725409 3.531009 4.971631 5.752693 2.226279 2.141991 0.000000 4.370016 3.355807 5.474734 5.010632 5.056949 3.293246 2.036720 1.648351 3.786896 2.868985 4.086517 2.051720 4.941306 4.094486 4.256696 5.184944 3.431844 3.250411 1.623230 0.000000 2.863084 3.236146 1.760720 4.013934 3.518677 4.303341 5.437866 5.622791 4.236185 5.005055 5.777558 4.916494 2.333399 2.885065 2.759416 2.235187 6.327543 4.820266 5.921969 5.923496 0.000000 4.412898 4.663781 3.287381 5.566966 4.815758 4.826891 6.404354 6.471359 4.753716 5.508966 6.152525 6.168437 2.661565 3.798438 3.758130 2.611044 7.679219 6.130723 7.053175 7.019185 1.560134 0.000000 1.471457 2.332034 2.372410 2.368508 0.963447 3.733441 4.789607 4.091132 4.981885 4.716576 6.302676 3.735873 3.160954 1.853061 3.767265 4.333691 3.181143 1.707217 3.490288 4.162758 3.257412 4.629870 0.000000 4.952318 4.189755 5.515320 6.115117 5.174796 0.994357 3.288885 1.401182 3.205709 0.977862 3.506406 3.871570 3.263867 3.103585 4.267805 4.305181 5.003111 4.101104 2.990498 2.813370 5.115310 5.663542 4.385523 0.000000 5.106431 3.838399 5.438273 6.153805 6.274530 3.185166 1.875870 3.276744 0.997599 1.860148 0.962179 3.115930 4.270463 4.525854 2.975495 3.239650 6.323417 5.460650 4.523404 3.319757 5.064672 5.598767 5.351947 2.803105 0.000000 4.125311 2.811006 5.098632 4.667209 5.391660 4.004698 0.977948 2.901271 3.111854 3.278767 3.502159 0.971078 5.196790 4.578550 3.408639 4.594424 4.300614 3.986640 3.002670 1.557571 5.636609 6.774716 4.450373 3.630256 2.810845 0.000000 3.609248 3.603523 3.723311 4.924131 3.313490 1.683785 4.684833 3.318816 3.964111 3.078148 5.073488 4.520589 0.970959 0.976603 3.786155 3.451976 4.950981 3.488492 3.921075 4.340517 3.068940 3.607791 2.824556 2.670368 4.248893 4.856843 0.000000 3.759877 2.839649 3.474578 4.835895 5.241287 3.930066 3.298810 4.736199 1.652640 3.579539 3.151208 3.438669 3.420129 3.959852 0.970327 0.973224 6.583329 5.370720 5.479059 4.677978 2.960447 3.560618 4.480598 4.221802 2.635545 3.870516 3.893493 0.000000 3.627927 3.664973 4.907389 3.980485 3.160414 3.970957 4.618359 3.089297 5.761494 4.694016 6.579402 3.725587 4.839180 3.368040 5.315351 6.124840 0.961914 0.989189 1.577614 2.966534 5.721867 6.986052 2.690176 4.120082 5.659980 3.981669 4.056496 5.983353 0.000000 4.687608 3.899018 5.789481 5.396320 4.964737 2.962532 2.921297 1.075769 4.329641 2.858863 4.605948 2.951674 4.826612 3.888750 4.857881 5.594166 3.189025 3.036465 1.011120 1.021408 6.134388 7.158460 4.149719 2.470221 3.835027 2.565461 4.077252 5.232975 2.581887 0.000000 3.646063 3.770910 2.699480 4.886013 4.191025 4.013750 5.482672 5.564081 3.956932 4.668798 5.408906 5.230565 1.959708 3.009849 2.936020 1.913686 6.826005 5.293326 6.131088 6.061038 0.977476 0.961961 3.864603 4.828308 4.778482 5.828366 2.871489 2.823402 6.125284 6.222127 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:-1.8144,-.8709,-.5044;-.6629,-.2948,-1.1452;-2.7518,.1882,-.2851;-2.3749,-1.8481,-1.2997;-2.0923,-1.7992,1.2605;1.5256,.7246,1.8578;2.2066,.5067,-1.7865;2.6529,-.5766,.8907;1.3264,2.4231,-.9517;2.487,1.3394,.7742;2.8131,2.8901,-1.203;1.0617,-.5216,-1.9224;-.6761,1.3981,2.0974;-.5354,-.1086,1.8383;-.6108,1.6253,-1.331;-.8499,2.7567,-.3331;.6328,-3.8356,.304;-.0488,-2.4997,.7702;2.0493,-2.1345,.541;2.5442,-1.15,-.6509;-2.5077,1.6451,.673;-2.7294,2.9698,1.4668;-1.3535,-1.3987,.7894;2.4477,.6736,1.4893;2.284,2.1511,-.8872;2.0295,-.4428,-1.9397;-.0999,.6404,2.289;-.3154,2.5233,-1.1122;.7824,-3.034,.8143;2.7661,-1.4652,.295;-2.0498,2.389,1.1117; 0.5122037 0.4291441 0.3420419 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= 1.81D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99492191636 -1012.99492192 1 1.009874780473e+03 -4.605677956892e+03 1.480855707672e+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. PT4215.200S Wed Mar 13 19:39:52 2024 -24.65898 -24.65015 -24.63328 -19.18485 -19.16300 -19.15610 -19.15572 -19.14936 -19.14342 -19.14183 -19.13878 -19.12700 -6.86303 -1.20422 -1.16461 -1.15431 -1.09357 -1.05357 -1.04929 -1.04578 -1.03903 -1.03272 -1.02501 -1.02291 -1.01145 -0.59650 -0.59223 -0.58120 -0.57971 -0.57332 -0.57175 -0.55785 -0.55494 -0.54648 -0.54086 -0.52841 -0.50777 -0.50287 -0.46612 -0.45382 -0.45209 -0.43418 -0.43258 -0.42584 -0.41978 -0.41620 -0.41322 -0.40591 -0.39836 -0.39538 -0.38500 -0.37280 -0.36719 -0.35635 -0.35348 -0.35332 -0.34568 -0.34421 -0.33643 -0.33533 -0.32353 -0.02420 -0.00211 0.00377 0.02816 0.03577 0.05320 0.06537 0.06756 0.07359 0.09184 0.09835 0.10342 0.11105 0.11552 0.11954 0.12762 0.13025 0.14311 0.14626 0.14731 0.15449 0.15516 0.16790 0.17233 0.17851 0.18643 0.18986 0.19255 0.19697 0.19975 0.20338 0.20872 0.22042 0.22129 0.22257 0.22997 0.23139 0.23696 0.24142 0.24765 0.24976 0.25967 0.26238 0.26747 0.27124 0.27733 0.28246 0.28856 0.29184 0.30059 0.30232 0.30579 0.31175 0.31469 0.32084 0.33211 0.34141 0.35037 0.35759 0.36623 0.37506 0.39105 0.39933 0.41812 0.42400 0.43406 0.43892 0.44740 0.46401 0.47599 0.48706 0.49074 0.50008 0.51255 0.51712 0.52080 0.52615 0.53409 0.53955 0.54831 0.55649 0.57178 0.57646 0.58968 0.59446 0.60311 0.61368 0.61436 0.62944 0.63369 0.65235 0.65592 0.66718 0.67572 0.70159 0.77775 0.92158 0.93149 0.93783 0.95067 0.95704 0.95836 0.96008 0.97180 0.98091 0.99758 1.00776 1.01112 1.02072 1.02617 1.03267 1.03753 1.04105 1.05105 1.06238 1.06936 1.07181 1.08692 1.08952 1.10344 1.10871 1.12500 1.13891 1.16806 1.18772 1.20124 1.23121 1.23382 1.24929 1.27054 1.28361 1.28484 1.29169 1.30683 1.32020 1.33052 1.34104 1.34710 1.36146 1.36984 1.37366 1.37875 1.39096 1.39676 1.40081 1.41678 1.42508 1.43265 1.43947 1.44177 1.45218 1.46965 1.47716 1.48279 1.49876 1.51446 1.52285 1.53963 1.55015 1.55963 1.56767 1.59182 1.59392 1.61269 1.62797 1.64157 1.64914 1.65471 1.67422 1.68523 1.71057 1.71595 1.72827 1.74467 1.76117 1.77313 1.78729 1.79864 1.81723 1.84705 1.86502 1.96815 1.99915 2.01360 2.01933 2.03714 2.05892 2.10262 2.13630 2.16089 2.18035 2.18407 2.20405 2.23401 2.25079 2.26647 2.26796 2.27637 2.30057 2.32223 2.33843 2.37195 2.41191 2.41676 2.43114 2.45847 2.48038 2.49256 2.50988 2.58554 2.60356 2.65233 2.65907 2.67399 2.69449 2.70890 2.71724 2.73008 2.75713 2.79875 2.81465 2.82689 2.85977 2.91110 3.04547 3.05713 3.07203 3.09342 3.09911 3.11774 3.12242 3.13210 3.13591 3.14005 3.14186 3.15228 3.16991 3.18134 3.18270 3.20749 3.21214 3.27159 3.27445 3.29150 3.29678 3.30110 3.32562 3.34173 3.34765 3.36942 3.49671 3.51985 3.65185 3.66148 3.69016 3.70134 3.71092 3.72794 3.73784 3.78744 3.80498 3.81119 3.81649 3.83066 3.84220 3.85050 3.86934 3.87673 3.88448 3.89195 3.89554 3.90579 3.91301 3.92437 3.92627 3.93933 3.96295 3.98032 4.08633 4.22546 4.24592 4.36776 4.65118 4.68539 4.94985 4.96256 4.97910 4.98135 4.99167 4.99763 5.03855 5.13665 5.17584 5.31429 5.32739 5.35771 5.38362 5.40286 5.42107 5.46233 5.48189 5.54998 5.62337 5.63568 5.64427 5.65212 5.66311 5.67467 5.69861 5.74262 5.79329 6.33884 6.35079 6.37272 6.41196 6.42518 6.48368 6.54059 6.65696 6.67415 14.56424 49.85865 49.87965 49.89323 49.90139 49.90485 49.92327 49.93924 49.94709 49.95849 66.83470 66.84371 66.85541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943719 -0.508145 -0.421858 -0.321423 0.289588 0.418703 0.326805 0.459398 0.403891 0.349251 0.319317 0.297345 0.346540 0.325294 0.273078 0.349969 0.286154 0.389387 0.474666 0.400794 0.287751 0.314556 -0.798762 -0.667174 -0.769538 -0.549858 -0.650496 -0.585745 -0.683543 -0.621135 -0.678531 -0.00000 0.0850 1.8091 1.2883 2.2225 -82.1532 -63.7892 -92.4791 -1.0969 -15.3515 -1.4854 -2.6794 15.6846 -13.0052 -1.0969 -15.3515 -1.4854 -21.8085 -4.5241 -14.0634 1.1060 51.8935 16.5622 -18.5427 9.5346 11.1264 -12.1068 -1832.3220 -1176.6665 -916.7847 4.7971 -135.2384 -6.8057 60.4771 -12.4540 -6.7018 -423.1771 -457.8792 -391.5045 -35.8017 -113.8196 2.1123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949219 RMSD=1.691e-09 Dipole=0.0529767,0.7527952,0.4417015 Quadrupole=6.4134363,-11.8187807,5.4053444,1.0052712,-1.9922545,11.7845516 PG=C01[X(B1F3H18O9)] 0 1.5150186969 -1.5229074191 0.2469102106 0 0.0961719136 -1.355563385 0.4120006087 0 2.1292878604 -1.1920084016 1.496578405 0 1.8134955305 -2.8229785596 -0.1028432916 0 2.882900205 -0.6301215466 -0.9303790655 0 -0.4157329478 2.3364482399 -0.5646607815 0 -2.7893041008 -0.4619339057 0.0079156328 0 -1.5084422543 1.357591654 -1.8864731245 0 -2.1225231539 0.7858482742 1.7806923107 0 -1.9156246798 2.0953259179 -0.15386306 0 -3.588997825 1.3383469443 1.5917377267 0 -1.6602314817 -1.4647266325 -0.3180299621 0 1.3434197273 2.0466737123 0.911752216 0 1.4753272827 1.1869910972 -0.3533714002 0 -0.5264612118 -0.5928963815 2.0717528998 0 -0.1038815584 0.6532153234 2.8473735682 0 0.6703530934 -1.3644501583 -3.5863163544 0 1.1316499383 -0.6126842395 -2.2867583573 0 -0.7994237836 0.1315258252 -2.8392366782 0 -2.0654820495 -0.1937546744 -1.8768625774 0 2.052914544 0.3483661277 2.3460177582 0 2.3077589043 1.5259195076 3.3371996648 0 1.933957008 -0.5567861807 -0.7808471105 0 -1.3484623923 2.3487418895 -0.9090592662 0 -2.8064012552 1.0579322685 1.10727984 0 -2.4828689978 -1.0917392956 -0.674598104 0 1.1602438832 2.0572463841 -0.0417135259 0 -0.8832257887 0.108766921 2.6391344985 0 0.6071667136 -0.5250231149 -3.120861016 0 -1.6826796739 0.5037922334 -2.5173039431 0 1.714562853 1.2146745748 2.6468272784 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=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:1.515,-1.5229,.2469;.0962,-1.3556,.412;2.1293,-1.192,1.4966;1.8135,-2.823,-.1028;2.8829,-.6301,-.9304;-.4157,2.3364,-.5647;-2.7893,-.4619,.0079;-1.5084,1.3576,-1.8865;-2.1225,.7858,1.7807;-1.9156,2.0953,-.1539;-3.589,1.3383,1.5917;-1.6602,-1.4647,-.318;1.3434,2.0467,.9118;1.4753,1.187,-.3534;-.5265,-.5929,2.0718;-.1039,.6532,2.8474;.6704,-1.3644,-3.5863;1.1317,-.6127,-2.2868;-.7994,.1315,-2.8392;-2.0655,-.1938,-1.8769;2.0529,.3484,2.346;2.3078,1.5259,3.3372;1.934,-.5568,-.7808;-1.3485,2.3487,-.9091;-2.8064,1.0579,1.1073;-2.4829,-1.0917,-.6746;1.1602,2.0572,-.0417;-.8832,.1088,2.6391;.6072,-.525,-3.1209;-1.6827,.5038,-2.5173;1.7146,1.2147,2.6468; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1101.9870390783 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) -0.0344922471 0.000000 1.438188 0.000000 1.431255 2.310112 0.000000 1.378985 2.316802 2.306066 0.000000 2.013499 3.177122 2.602647 2.576250 0.000000 4.391022 3.853163 4.814130 5.639363 4.451434 0.000000 4.439592 3.047594 5.190537 5.174221 5.751746 3.713843 0.000000 4.689341 3.901151 5.583778 5.629722 4.914164 1.974680 2.922326 0.000000 4.573243 3.373658 4.697929 5.662471 5.865931 3.289099 2.268104 3.761926 0.000000 5.002154 4.034373 5.467343 6.172411 5.572870 1.573712 2.707225 1.926652 2.345217 0.000000 6.003859 4.714807 6.253842 7.026747 7.219516 3.964325 2.527650 4.053028 1.578451 2.533834 0.000000 3.225640 1.905207 4.210420 3.736032 4.659569 4.007310 1.544875 3.232419 3.111822 3.572975 3.901868 0.000000 3.635020 3.657950 3.383589 4.996388 3.595647 2.314818 4.918276 4.054382 3.789129 3.429180 5.029200 4.781654 0.000000 2.775872 2.992064 3.083767 4.031994 2.369831 2.223062 4.586563 3.358926 4.202341 3.516167 5.427131 4.106651 1.535250 0.000000 2.891818 1.929795 2.782582 3.895835 4.542899 3.942588 3.065458 4.520646 2.129100 3.756285 3.652293 2.785065 3.436479 3.613362 0.000000 3.757494 3.163266 3.196333 4.946113 4.983897 3.817395 4.064182 4.987809 2.286988 3.790715 3.767235 4.114327 2.789810 3.608821 1.527402 0.000000 3.928383 4.039344 5.290940 3.945715 3.533922 4.899657 5.069740 3.878934 6.420960 5.517161 7.229068 4.015392 5.685192 4.196400 5.834501 6.786957 0.000000 2.719367 2.984524 3.955317 3.181163 2.215163 3.749319 4.545562 3.318479 5.393486 4.600918 6.413561 3.520862 4.165033 2.663631 4.663298 5.430318 1.570604 0.000000 4.197392 3.685657 5.397072 4.800447 4.217031 3.191018 3.523932 1.706957 4.849997 3.509081 5.373237 3.105720 4.725409 3.531009 4.971631 5.752693 2.226279 2.141991 0.000000 4.370016 3.355807 5.474734 5.010632 5.056949 3.293246 2.036720 1.648351 3.786896 2.868985 4.086517 2.051720 4.941306 4.094486 4.256696 5.184944 3.431844 3.250411 1.623230 0.000000 2.863084 3.236146 1.760720 4.013934 3.518677 4.303341 5.437866 5.622791 4.236185 5.005055 5.777558 4.916494 2.333399 2.885065 2.759416 2.235187 6.327543 4.820266 5.921969 5.923496 0.000000 4.412898 4.663781 3.287381 5.566966 4.815758 4.826891 6.404354 6.471359 4.753716 5.508966 6.152525 6.168437 2.661565 3.798438 3.758130 2.611044 7.679219 6.130723 7.053175 7.019185 1.560134 0.000000 1.471457 2.332034 2.372410 2.368508 0.963447 3.733441 4.789607 4.091132 4.981885 4.716576 6.302676 3.735873 3.160954 1.853061 3.767265 4.333691 3.181143 1.707217 3.490288 4.162758 3.257412 4.629870 0.000000 4.952318 4.189755 5.515320 6.115117 5.174796 0.994357 3.288885 1.401182 3.205709 0.977862 3.506406 3.871570 3.263867 3.103585 4.267805 4.305181 5.003111 4.101104 2.990498 2.813370 5.115310 5.663542 4.385523 0.000000 5.106431 3.838399 5.438273 6.153805 6.274530 3.185166 1.875870 3.276744 0.997599 1.860148 0.962179 3.115930 4.270463 4.525854 2.975495 3.239650 6.323417 5.460650 4.523404 3.319757 5.064672 5.598767 5.351947 2.803105 0.000000 4.125311 2.811006 5.098632 4.667209 5.391660 4.004698 0.977948 2.901271 3.111854 3.278767 3.502159 0.971078 5.196790 4.578550 3.408639 4.594424 4.300614 3.986640 3.002670 1.557571 5.636609 6.774716 4.450373 3.630256 2.810845 0.000000 3.609248 3.603523 3.723311 4.924131 3.313490 1.683785 4.684833 3.318816 3.964111 3.078148 5.073488 4.520589 0.970959 0.976603 3.786155 3.451976 4.950981 3.488492 3.921075 4.340517 3.068940 3.607791 2.824556 2.670368 4.248893 4.856843 0.000000 3.759877 2.839649 3.474578 4.835895 5.241287 3.930066 3.298810 4.736199 1.652640 3.579539 3.151208 3.438669 3.420129 3.959852 0.970327 0.973224 6.583329 5.370720 5.479059 4.677978 2.960447 3.560618 4.480598 4.221802 2.635545 3.870516 3.893493 0.000000 3.627927 3.664973 4.907389 3.980485 3.160414 3.970957 4.618359 3.089297 5.761494 4.694016 6.579402 3.725587 4.839180 3.368040 5.315351 6.124840 0.961914 0.989189 1.577614 2.966534 5.721867 6.986052 2.690176 4.120082 5.659980 3.981669 4.056496 5.983353 0.000000 4.687608 3.899018 5.789481 5.396320 4.964737 2.962532 2.921297 1.075769 4.329641 2.858863 4.605948 2.951674 4.826612 3.888750 4.857881 5.594166 3.189025 3.036465 1.011120 1.021408 6.134388 7.158460 4.149719 2.470221 3.835027 2.565461 4.077252 5.232975 2.581887 0.000000 3.646063 3.770910 2.699480 4.886013 4.191025 4.013750 5.482672 5.564081 3.956932 4.668798 5.408906 5.230565 1.959708 3.009849 2.936020 1.913686 6.826005 5.293326 6.131088 6.061038 0.977476 0.961961 3.864603 4.828308 4.778482 5.828366 2.871489 2.823402 6.125284 6.222127 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:-1.8144,-.8709,-.5044;-.6629,-.2948,-1.1452;-2.7518,.1882,-.2851;-2.3749,-1.8481,-1.2997;-2.0923,-1.7992,1.2605;1.5256,.7246,1.8578;2.2066,.5067,-1.7865;2.6529,-.5766,.8907;1.3264,2.4231,-.9517;2.487,1.3394,.7742;2.8131,2.8901,-1.203;1.0617,-.5216,-1.9224;-.6761,1.3981,2.0974;-.5354,-.1086,1.8383;-.6108,1.6253,-1.331;-.8499,2.7567,-.3331;.6328,-3.8356,.304;-.0488,-2.4997,.7702;2.0493,-2.1345,.541;2.5442,-1.15,-.6509;-2.5077,1.6451,.673;-2.7294,2.9698,1.4668;-1.3535,-1.3987,.7894;2.4477,.6736,1.4893;2.284,2.1511,-.8872;2.0295,-.4428,-1.9397;-.0999,.6404,2.289;-.3154,2.5233,-1.1122;.7824,-3.034,.8143;2.7661,-1.4652,.295;-2.0498,2.389,1.1117; 0.5122037 0.4291441 0.3420419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.93D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00209278979 -1013.04419950454 -0.042106714745 -1013.04441283327 -0.000213328734 -1013.04471192843 -0.000299095159 -1013.04473065898 -0.000018730551 -1013.04473210348 -0.000001444499 -1013.04473224156 -0.000000138081 -1013.04473225783 -0.000000016264 -1013.04473225787 -0.000000000045 -1013.04473226 9 1.009723712786e+03 -4.605956386187e+03 1.481235394313e+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. 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1.24204 1.26111 1.26447 1.26659 1.27146 1.28098 1.29407 1.31114 1.32113 1.32622 1.33926 1.34727 1.35284 1.35884 1.36259 1.37065 1.37184 1.37699 1.38136 1.39410 1.39833 1.40399 1.41081 1.42174 1.43778 1.44703 1.45041 1.45921 1.47638 1.47928 1.48698 1.49071 1.49734 1.51130 1.51243 1.52066 1.52769 1.54205 1.54635 1.55705 1.56446 1.58477 1.59842 1.60384 1.61541 1.62503 1.63137 1.64427 1.66150 1.66660 1.66953 1.68020 1.69788 1.73585 1.74667 1.76552 1.77164 1.78385 1.79627 1.80250 1.82321 1.84113 1.85357 1.85750 1.88574 1.89227 1.90681 1.92376 1.94271 1.95115 1.96445 1.99592 2.00003 2.05050 2.06174 2.07266 2.09017 2.09778 2.12599 2.13907 2.17153 2.18172 2.20550 2.21501 2.23402 2.24476 2.25732 2.27423 2.29525 2.34275 2.35633 2.38276 2.42119 2.54939 2.59385 2.62110 2.65587 2.67616 2.69793 2.72637 2.73295 2.75064 2.75973 2.76828 2.78396 2.79175 2.80003 2.81747 2.83038 2.84025 2.85883 2.86753 2.90625 2.92227 3.00573 3.02336 3.03481 3.05455 3.09064 3.12105 3.12322 3.14954 3.18705 3.19483 3.20494 3.22441 3.22901 3.24915 3.25937 3.27314 3.28535 3.29226 3.30506 3.32678 3.33767 3.34461 3.35441 3.36278 3.37072 3.38394 3.39820 3.40464 3.41455 3.42612 3.43139 3.43806 3.44467 3.45616 3.45886 3.46902 3.47550 3.48262 3.49363 3.50431 3.51638 3.53150 3.53938 3.56010 3.57536 3.57763 3.58430 3.58829 3.61940 3.62952 3.78299 3.80396 3.81568 3.82507 3.89174 3.89580 3.93166 3.93818 3.97842 3.98809 4.01056 4.03192 4.04537 4.05388 4.06781 4.07722 4.08474 4.10645 4.12352 4.14245 4.14963 4.16537 4.17545 4.18305 4.19994 4.22676 4.24506 4.27905 4.28003 4.30543 4.31684 4.31956 4.34344 4.34857 4.36521 4.37426 4.38823 4.42568 4.58292 4.61845 4.63246 4.63573 4.65738 4.66258 4.67806 4.68965 4.70549 4.71259 4.72912 4.73208 4.73374 4.74272 4.74954 4.77383 4.78160 4.80021 4.83322 4.83752 4.84463 4.85833 4.86286 4.87969 4.89321 4.92603 4.92919 4.94153 4.95432 4.96216 5.00163 5.02739 5.03488 5.04194 5.05755 5.07392 5.09334 5.10508 5.11035 5.11798 5.12557 5.13787 5.14785 5.15478 5.16805 5.18019 5.18367 5.19628 5.20585 5.21395 5.22387 5.23518 5.24425 5.25638 5.26855 5.27315 5.28908 5.30588 5.31343 5.32328 5.32961 5.33910 5.35641 5.36709 5.37255 5.39038 5.39685 5.40237 5.41463 5.42710 5.43139 5.43466 5.45437 5.47084 5.47974 5.48472 5.50140 5.51620 5.52992 5.53434 5.54052 5.54798 5.55852 5.56257 5.57935 5.58347 5.59084 5.60163 5.61093 5.61299 5.62704 5.63185 5.66566 5.66841 5.71369 5.73001 5.73972 5.75210 5.76150 5.76390 5.78217 5.80350 5.81183 5.82472 5.84362 5.87016 5.90700 5.92310 5.94364 6.11048 6.42767 6.48610 6.51946 6.54338 6.57490 6.60113 6.64795 6.65691 6.66126 6.66415 6.66941 6.69118 6.72092 6.74226 6.76713 6.77993 6.78902 6.86631 6.88925 6.90204 6.93177 6.94244 6.95141 6.96527 6.97421 6.98380 6.99253 7.00435 7.02003 7.04105 7.04903 7.05792 7.06940 7.08295 7.10796 7.10878 7.12757 7.14916 7.19155 7.26600 7.34923 7.38422 7.39602 7.44150 7.46586 7.66726 8.03108 8.08348 14.32966 14.34355 14.35981 14.37234 14.37776 14.37926 14.38818 14.39246 14.39920 14.40390 14.40963 14.41105 14.42134 14.42777 14.42834 14.43372 14.43812 14.44802 14.45179 14.45635 14.46564 14.47450 14.48152 14.49132 14.50109 14.52368 14.58069 14.64768 14.65225 14.65584 14.65979 14.66470 14.66575 14.68047 14.68505 14.79760 14.89216 14.98558 15.01777 15.02322 15.03380 15.04535 15.05573 15.08519 15.09460 16.02665 19.34608 19.35599 19.38178 19.38269 19.38890 19.40182 19.41741 19.44829 19.46390 19.47097 19.52617 19.58237 19.59514 19.65855 19.69966 49.99603 50.00613 50.01729 50.02942 50.03783 50.04272 50.06046 50.09100 50.15768 66.99431 67.06818 67.09567 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 1.156121 -0.454453 -0.457839 -0.419878 0.261067 0.462024 0.321001 0.591897 0.476641 0.344929 0.275024 0.319068 0.302991 0.390645 0.286915 0.331469 0.239404 0.504262 0.525691 0.488173 0.345142 0.275445 -0.983506 -0.764002 -0.743675 -0.607364 -0.690572 -0.637660 -0.733750 -0.774944 -0.630264 -0.00000 0.4469 1.7283 1.3366 2.2301 -81.0920 -63.5723 -91.1578 -1.4175 -14.7439 -1.5205 -2.4846 15.0351 -12.5504 -1.4175 -14.7439 -1.5205 -17.1324 -3.9518 -13.1078 2.0868 49.4281 16.1510 -16.6894 9.1670 11.2086 -11.7012 -1813.4925 -1174.2448 -906.0643 3.6804 -129.2518 -10.5098 56.7185 -11.1937 -5.2378 -423.0251 -452.1917 -387.6476 -35.0232 -110.9780 0.9600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0447323 RMSD=9.881e-09 Dipole=-0.0460877,0.804877,0.346185 Quadrupole=6.0968929,-11.5197366,5.4228437,1.0556036,-1.7556114,11.243908 PG=C01 [X(B1F3H18O9)] 0 1.5150186969 -1.5229074191 0.2469102106 0 0.0961719136 -1.355563385 0.4120006087 0 2.1292878604 -1.1920084016 1.496578405 0 1.8134955305 -2.8229785596 -0.1028432916 0 2.882900205 -0.6301215466 -0.9303790655 0 -0.4157329478 2.3364482399 -0.5646607815 0 -2.7893041008 -0.4619339057 0.0079156328 0 -1.5084422543 1.357591654 -1.8864731245 0 -2.1225231539 0.7858482742 1.7806923107 0 -1.9156246798 2.0953259179 -0.15386306 0 -3.588997825 1.3383469443 1.5917377267 0 -1.6602314817 -1.4647266325 -0.3180299621 0 1.3434197273 2.0466737123 0.911752216 0 1.4753272827 1.1869910972 -0.3533714002 0 -0.5264612118 -0.5928963815 2.0717528998 0 -0.1038815584 0.6532153234 2.8473735682 0 0.6703530934 -1.3644501583 -3.5863163544 0 1.1316499383 -0.6126842395 -2.2867583573 0 -0.7994237836 0.1315258252 -2.8392366782 0 -2.0654820495 -0.1937546744 -1.8768625774 0 2.052914544 0.3483661277 2.3460177582 0 2.3077589043 1.5259195076 3.3371996648 0 1.933957008 -0.5567861807 -0.7808471105 0 -1.3484623923 2.3487418895 -0.9090592662 0 -2.8064012552 1.0579322685 1.10727984 0 -2.4828689978 -1.0917392956 -0.674598104 0 1.1602438832 2.0572463841 -0.0417135259 0 -0.8832257887 0.108766921 2.6391344985 0 0.6071667136 -0.5250231149 -3.120861016 0 -1.6826796739 0.5037922334 -2.5173039431 0 1.714562853 1.2146745748 2.6468272784