Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF61 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:.76,-1.1983,.2597;.505,-2.0398,1.3658;1.4387,-1.9391,-.7349;-.4645,-.7425,-.2646;2.4023,-.2859,.9947;-1.2018,1.9414,1.5052;1.2929,-1.1449,-2.3889;-1.4581,2.1967,-.3115;.6334,1.0242,1.9548;-2.3509,1.0954,.8718;-.4189,.6471,3.0002;1.6032,-.9274,-3.8915;1.6345,1.26,-2.1608;1.659,1.2563,-.6277;-1.9168,-.7978,1.8779;-1.4896,-.7707,.427;-1.9404,-.4134,-2.528;-.606,-.0244,-3.1763;-.0075,2.2794,-1.3529;-1.2977,1.6005,-1.9873;-1.4794,-1.3643,3.948;-.7098,-1.479,2.6085;1.5361,-.0317,.6636;-1.9304,1.9909,.8227;-.0387,1.4114,2.5415;1.1587,-.537,-3.1351;1.5409,1.8468,-1.3977;-2.2603,-.6204,.9881;-1.5079,.3037,-2.9998;-1.0148,2.3372,-1.3759;-1.327,-.9209,3.1103; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121540/Gau-138356.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121540/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF61 #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/ CONF61 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 16 23 24 25 26 24 30 25 24 28 25 31 26 27 23 27 28 31 28 29 26 29 27 30 29 30 31 31 1.4129 1.4137 1.4079 1.4581 1.8406 1.237 0.9616 0.9996 1.6454 0.9718 1.2458 1.1615 0.9726 0.9906 1.7221 0.9691 1.8153 0.9602 0.9673 1.828 0.9775 0.9701 1.3718 0.965 0.9612 1.8381 0.9759 1.6083 1.0092 1.6586 0.9983 0.96 0.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 24 24 25 1 1 5 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 11 11 11 15 15 21 1 1 1 1 1 1 3 4 6 10 11 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 16 25 28 31 5 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 15 21 22 21 22 22 108.9821 109.1094 110.8392 108.9707 111.0136 107.8828 111.5996 120.3426 163.9852 151.8531 154.9887 111.3043 113.8186 111.6487 110.7028 103.3485 110.8142 103.7029 105.9541 104.0397 106.6524 108.918 122.6933 104.0797 106.1592 104.8851 105.2365 99.0864 102.8319 104.7061 109.9187 104.8446 110.6775 111.3345 104.7439 94.7656 122.0972 98.4535 139.2131 81.9863 106.6258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 24 23 28 4 26 27 29 3 24 23 28 4 26 27 29 7 8 14 15 16 18 19 20 7 8 14 15 16 18 19 20 26 30 27 31 28 29 30 30 26 30 27 31 28 29 30 30 6 1 6 1 6 2 2 1 6 1 6 1 6 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.6361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8717 175.118 176.4109 169.6958 170.1148 171.2756 173.7449 176.2034 178.5828 192.7291 173.9805 178.1229 172.4103 189.4438 173.0451 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 25 25 24 24 1 1 5 5 6 6 10 10 28 28 24 24 31 31 25 25 25 7 7 12 12 13 13 14 14 10 10 10 16 16 16 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 6 6 6 6 23 23 23 23 24 24 24 24 10 10 10 10 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 26 26 28 28 24 24 25 25 27 27 27 27 30 30 30 30 24 24 28 28 25 25 31 31 31 29 29 29 29 30 30 30 30 31 31 31 31 31 31 30 30 30 30 7 7 7 16 16 16 5 14 5 14 5 14 12 18 10 15 8 10 9 11 13 19 13 19 19 20 19 20 6 8 15 16 6 9 15 21 22 17 20 17 20 8 20 8 20 11 21 22 11 21 22 8 19 8 19 160.0329 41.0645 -77.6137 20.0159 138.9048 -100.4746 63.1252 -169.6468 -58.1437 69.0843 -177.4757 -50.2477 178.2053 -43.8867 115.1067 8.6114 -94.1753 24.516 64.3295 -44.9034 -39.9736 68.3781 86.6979 -164.9504 6.764 122.0714 -106.6499 8.6575 -42.6854 75.9287 67.8931 -38.1684 45.2338 -63.7592 -17.1402 -178.7897 65.4457 -25.0813 87.7258 101.4409 -145.7521 131.9361 15.4729 24.0542 -92.409 -30.0899 124.9894 -128.3564 71.7946 -133.1261 -26.4719 -5.6647 111.595 -116.3652 0.8945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1146.3827501837 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= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 43 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00149 0.00208 0.00299 0.00386 0.00469 0.00521 0.00666 0.00761 0.00798 0.00938 0.01123 0.01174 0.01522 0.01649 0.01888 0.02023 0.02405 0.02550 0.02783 0.03196 0.03377 0.03512 0.03650 0.03963 0.04456 0.04683 0.04741 0.04911 0.05143 0.05351 0.05521 0.05919 0.06238 0.06579 0.06749 0.07282 0.07663 0.07817 0.08129 0.08389 0.08648 0.08702 0.09118 0.09410 0.09790 0.10429 0.10745 0.10879 0.11275 0.11551 0.11885 0.12213 0.13266 0.13555 0.14022 0.14424 0.15354 0.15773 0.16441 0.18051 0.19072 0.20506 0.24221 0.33845 0.37063 0.40069 0.42255 0.43519 0.44951 0.45993 0.46853 0.48046 0.49996 0.51418 0.51934 0.52536 0.53040 0.53148 0.54087 0.54405 0.55147 0.55221 0.55470 0.55594 0.59911 1.10970 -1.87176160e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.67915 2.68685 2.68186 2.75240 3.35476 3.50533 1.81926 1.87947 3.22612 1.84797 2.48434 2.11639 1.84338 1.86955 3.31414 1.83597 3.74665 1.81870 1.83696 3.44957 1.85104 1.83508 3.81468 1.83360 1.81912 3.48292 1.84918 2.99570 1.91856 3.14892 1.88861 1.81808 1.84372 1.90146 1.90724 1.94824 1.88537 1.94283 1.87733 1.91148 2.28002 2.88898 2.82610 2.70542 1.93904 1.91794 1.99851 1.92191 1.79279 1.90240 1.87378 1.86940 1.81210 1.86484 1.94940 2.13371 1.81088 1.85348 1.88801 1.87811 1.71591 1.79307 1.84868 2.02801 1.85854 1.91315 1.91429 1.81675 1.55629 2.20718 1.73968 2.22841 1.78464 1.86149 2.89105 3.11799 3.09007 2.58860 2.78700 3.14611 3.03698 2.97588 3.02863 3.13166 3.37646 2.99367 3.18028 2.92036 3.28922 2.99228 2.65060 0.58058 -1.47678 0.38554 2.45187 -1.73236 1.11823 -2.93507 -1.01070 1.21919 -3.07290 -0.84302 3.12267 -0.69002 1.81799 -0.05425 -1.52751 0.49679 1.06759 -0.86953 -0.62571 1.27692 1.55125 -2.82931 0.10482 2.08128 -1.84281 0.13365 -0.74252 1.29575 1.27570 -0.57901 1.25579 -0.72352 -1.06586 2.79944 0.71940 -0.58603 1.56499 1.72166 -2.41051 2.24969 0.24756 0.34546 -1.65667 -0.17872 2.26519 -1.91139 1.51829 -2.32098 -0.21437 0.11116 2.10356 -1.90327 0.08913 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00007 0.00004 -0.00002 -0.00006 0.00035 -0.00005 0.00000 -0.00006 0.00046 -0.00000 0.00056 -0.00037 0.00002 -0.00004 0.00036 0.00002 -0.00052 0.00001 0.00001 0.00020 -0.00001 0.00001 0.00027 -0.00002 0.00001 -0.00033 0.00002 -0.00032 0.00007 0.00007 -0.00002 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00047 0.00018 -0.00015 -0.00034 0.00036 0.00001 -0.00022 0.00013 0.00019 0.00037 -0.00030 -0.00004 -0.00001 0.00002 -0.00010 0.00038 0.00023 0.00004 0.00001 0.00007 0.00029 -0.00020 0.00001 0.00003 -0.00001 0.00024 -0.00022 -0.00012 -0.00001 -0.00017 -0.00028 -0.00027 0.00070 -0.00002 -0.00010 0.00022 -0.00007 0.00007 -0.00006 0.00054 -0.00012 0.00005 -0.00027 0.00001 -0.00031 -0.00019 0.00000 0.00010 -0.00010 0.00012 0.00012 -0.00047 -0.00044 -0.00049 0.00045 0.00038 0.00045 0.00011 0.00013 0.00017 0.00018 0.00011 0.00012 -0.00002 0.00055 -0.00021 -0.00054 -0.00066 -0.00073 0.00082 0.00082 0.00040 0.00048 0.00034 0.00043 0.00017 -0.00006 -0.00017 -0.00040 0.00172 0.00200 -0.00161 -0.00162 0.00051 0.00056 -0.00057 -0.00119 -0.00063 -0.00014 -0.00005 0.00044 0.00053 -0.00012 0.00009 -0.00019 0.00002 0.00001 0.00001 0.00029 -0.00024 -0.00024 0.00004 0.00019 -0.00016 0.00006 -0.00030 -0.00004 0.00005 -0.00001 0.00001 0.00008 0.00004 -0.00000 0.00001 -0.00008 -0.00001 0.00020 -0.00002 -0.00001 -0.00002 0.00018 -0.00001 0.00001 0.00000 -0.00001 -0.00018 0.00001 -0.00003 0.00018 -0.00002 0.00000 0.00015 -0.00001 -0.00015 0.00003 -0.00007 0.00002 -0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00000 0.00005 -0.00001 -0.00006 0.00026 0.00004 0.00012 -0.00013 -0.00024 0.00001 0.00005 0.00002 0.00004 -0.00001 -0.00000 0.00013 0.00006 -0.00000 0.00008 0.00019 0.00006 -0.00006 0.00002 -0.00005 -0.00011 0.00001 0.00013 0.00001 -0.00001 -0.00007 -0.00016 -0.00011 0.00025 0.00000 0.00004 0.00010 0.00006 -0.00023 0.00005 0.00016 -0.00026 0.00001 0.00015 -0.00024 -0.00002 0.00018 -0.00009 0.00010 0.00008 -0.00006 -0.00019 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00011 -0.00006 -0.00011 -0.00002 -0.00008 -0.00025 0.00006 0.00002 -0.00005 -0.00010 -0.00015 0.00028 0.00026 -0.00011 -0.00002 -0.00004 0.00005 0.00008 0.00016 0.00015 0.00023 0.00004 -0.00021 0.00005 0.00003 -0.00010 -0.00013 0.00019 0.00002 0.00017 -0.00015 -0.00035 0.00002 -0.00018 -0.00002 -0.00008 -0.00012 -0.00018 -0.00017 -0.00035 -0.00004 -0.00022 -0.00040 -0.00010 -0.00013 0.00005 -0.00006 0.00013 0.00003 0.00009 -0.00004 -0.00005 0.00043 -0.00001 0.00000 -0.00005 0.00038 -0.00001 0.00076 -0.00039 0.00002 -0.00006 0.00054 0.00001 -0.00051 0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00045 -0.00004 0.00001 -0.00018 0.00001 -0.00047 0.00010 0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00005 0.00002 -0.00047 0.00023 -0.00016 -0.00040 0.00062 0.00005 -0.00010 -0.00000 -0.00005 0.00037 -0.00025 -0.00002 0.00003 0.00001 -0.00011 0.00051 0.00029 0.00004 0.00009 0.00025 0.00036 -0.00026 0.00003 -0.00002 -0.00012 0.00025 -0.00008 -0.00011 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2.88881 2.82570 2.70604 1.93909 1.91784 1.99850 1.92186 1.79317 1.90215 1.87376 1.86943 1.81210 1.86473 1.94991 2.13400 1.81092 1.85357 1.88826 1.87847 1.71565 1.79310 1.84866 2.02790 1.85879 1.91307 1.91418 1.81674 1.55604 2.20673 1.73929 2.22937 1.78462 1.86143 2.89137 3.11798 3.08992 2.58859 2.78770 3.14574 3.03705 2.97576 3.02840 3.13133 3.37644 2.99359 3.18048 2.92035 3.28927 2.99222 2.65015 0.58014 -1.47727 0.38600 2.45227 -1.73190 1.11829 -2.93506 -1.01058 1.21926 -3.07282 -0.84298 3.12240 -0.68940 1.81780 -0.05484 -1.52827 0.49591 1.06869 -0.86845 -0.62542 1.27738 1.55156 -2.82883 0.10507 2.08138 -1.84283 0.13348 -0.74077 1.29753 1.27414 -0.58060 1.25621 -0.72310 -1.06624 2.79827 0.71895 -0.58632 1.56459 1.72212 -2.41015 2.24955 0.24757 0.34515 -1.65683 -0.17887 2.26486 -1.91114 1.51783 -2.32162 -0.21443 0.11122 2.10345 -1.90327 0.08896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.001384 0.000484 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.323600e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 16 23 24 25 26 24 30 25 24 28 25 31 26 27 23 27 28 31 28 29 26 29 27 30 29 30 31 31 1.4177 1.4218 1.4192 1.4565 1.7753 1.8549 0.9627 0.9946 1.7072 0.9779 1.3147 1.1199 0.9755 0.9893 1.7538 0.9716 1.9826 0.9624 0.9721 1.8254 0.9795 0.9711 2.0186 0.9703 0.9626 1.8431 0.9785 1.5853 1.0153 1.6663 0.9994 0.9621 0.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 24 24 25 1 1 5 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 11 11 11 15 15 21 1 1 1 1 1 1 3 4 6 10 11 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 16 25 28 31 5 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 15 21 22 21 22 22 108.9456 109.2767 111.6258 108.0235 111.3159 107.5633 109.5196 130.6357 165.5261 161.9235 155.009 111.099 109.8899 114.5061 110.1174 102.7195 108.9997 107.3598 107.1085 103.8255 106.8473 111.6922 122.2523 103.7557 106.1966 108.1747 107.6079 98.3145 102.7351 105.9218 116.1967 106.4867 109.6155 109.6807 104.0923 89.1687 126.4619 99.6761 127.6786 102.2521 106.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 24 23 28 4 26 27 29 3 24 23 28 4 26 27 7 8 14 15 16 18 19 20 7 8 14 15 16 18 19 26 30 27 31 28 29 30 30 26 30 27 31 28 29 30 6 1 6 1 6 2 2 1 6 1 6 1 6 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6479 177.0482 148.3161 159.6836 180.259 174.0063 170.5053 173.5278 179.4309 193.4567 171.5247 182.2167 167.3244 188.4583 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 25 25 24 24 1 1 5 5 6 6 10 10 28 28 24 24 31 31 25 25 25 7 7 12 12 13 13 14 14 10 10 10 16 16 16 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 6 6 6 6 23 23 23 23 24 24 24 24 10 10 10 10 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 26 26 28 28 24 24 25 25 27 27 27 27 30 30 30 30 24 24 28 28 25 25 31 31 31 29 29 29 29 30 30 30 30 31 31 31 31 31 31 30 30 30 7 7 7 16 16 16 5 14 5 14 5 14 12 18 10 15 8 10 9 11 13 19 13 19 19 20 19 20 6 8 15 16 6 9 15 21 22 17 20 17 20 8 20 8 20 11 21 22 11 21 22 8 19 8 151.868 33.2649 -84.6134 22.0899 140.4817 -99.257 64.0696 -168.1673 -57.9086 69.8545 -176.0645 -48.3014 178.9155 -39.5352 104.1633 -3.1082 -87.5197 28.464 61.1686 -49.8201 -35.8505 73.1621 88.8802 -162.1072 6.0059 119.2485 -105.585 7.6576 -42.5434 74.2409 73.0924 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5.629804 6.002258 0.000000 3.470507 4.821863 3.745215 3.314412 3.350096 3.974936 3.104053 3.163764 3.539820 4.559724 4.920273 3.618408 0.972079 0.979530 5.760591 4.680384 4.391666 3.297484 1.585257 2.908079 6.969854 5.670499 2.787580 4.122680 4.211817 2.888314 0.000000 3.843184 3.848486 4.960964 2.784864 5.293881 2.954319 5.279160 3.314844 3.840128 1.753766 3.313887 6.440889 5.527636 4.967918 0.971083 0.970299 3.602897 4.485200 4.490835 3.879954 3.653134 3.113297 4.440868 2.711693 3.662155 5.550892 5.336686 0.000000 4.360472 5.420905 4.508492 3.150696 5.752692 4.762367 3.315326 3.244913 5.416909 4.026245 6.067733 3.443710 3.321265 4.082571 5.006612 3.573686 0.962636 0.978545 2.938241 1.666336 7.253468 6.046553 4.890909 4.208831 5.779109 2.807990 3.716655 4.142811 0.000000 4.452864 5.557168 5.132186 3.469151 5.074666 2.926637 4.388641 1.119946 4.013660 2.903706 4.781485 4.836612 2.963096 3.032095 4.776947 3.785734 3.219236 3.005788 1.015257 0.999410 6.791328 5.783082 4.197890 2.434407 4.171534 4.006693 2.591122 4.083740 2.650298 0.000000 3.577633 2.744464 4.874498 3.604374 4.329912 3.635257 6.030822 5.004928 3.069132 3.637425 1.982643 7.520419 6.394838 5.286168 2.018643 2.930666 5.953508 6.321188 5.821815 5.924959 0.962086 0.975656 3.893723 4.172236 2.892502 6.650298 6.056664 2.883619 6.340425 5.838680 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:-.2123,-1.6591,.0073;-1.4467,-2.1861,-.4495;.8148,-2.6114,-.2368;.0953,-.4836,-.7261;-.4189,-2.0697,1.9685;-1.3726,2.1304,1.0029;2.3624,-1.7707,-.4595;.4029,2.5794,.49;-1.5235,.063,1.7531;-1.1918,2.4369,-.5052;-2.8415,.4974,1.1031;3.9109,-1.6321,-.565;2.6189,-.2385,1.2917;1.1971,-.3104,1.8667;-2.4865,.9921,-1.639;-1.0043,.6725,-1.672;1.9286,1.221,-2.3971;2.7196,.4191,-1.333;1.6907,1.6166,1.1706;1.8652,2.1255,-.3241;-4.3929,-.7025,-.7071;-2.9082,-1.1442,-.5802;-.2727,-1.2949,1.4163;-.8967,2.7486,.3861;-2.1612,.8006,1.727;3.1021,-1.1325,-.4148;2.0097,.2363,1.882;-1.6278,1.3951,-1.847;2.509,1.3253,-1.6363;1.5075,2.4103,.5646;-3.5031,-.3714,-.5517; 0.5478175 0.4483778 0.3460552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.83D-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 9.12736274e-02 -1.82258556e+00 1.99031404e-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 0.022158907 -0.003108871 0.003387128 -0.003944783 -0.000876698 0.002969863 -0.001734909 0.000601120 -0.002458813 0.058739648 0.001042937 -0.051110089 0.000741216 -0.001279834 0.000134788 -0.003430018 -0.001046654 -0.001189811 0.001033512 -0.002813059 0.002596409 -0.002391891 -0.003191862 0.002532302 0.001610744 -0.000413467 -0.000382705 0.002538223 -0.010266260 -0.000260460 -0.002330005 0.001364850 0.001357655 0.001135153 -0.000796054 -0.001827873 0.000714054 -0.001775935 -0.002112597 0.000291245 -0.000827701 0.000523983 -0.031789799 0.006794191 -0.010905691 -0.027903018 -0.000795049 0.006775557 -0.002225201 -0.001904730 0.001198069 0.000814125 -0.001009483 -0.000515526 -0.003906110 -0.000367870 -0.000519927 -0.001043544 0.001155985 0.000298828 -0.003267824 -0.002349452 0.004186225 0.011045118 -0.007478141 0.005460410 -0.002933256 0.001662697 -0.000896035 -0.000344568 0.012945284 0.000064080 0.006042656 0.005186522 0.000171429 -0.000967587 0.003459824 0.000726537 0.000985455 0.001129169 0.001006677 -0.049790159 0.009542730 0.001166051 0.000598780 0.001403322 -0.000451854 0.003726973 0.003324813 -0.002820737 0.025826863 -0.009312321 0.040896130 0.058739648 0.012429968 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99467024866 -1012.99467061356 -0.000000364900 -1012.99467061401 -0.000000000453 -1012.99467061833 -0.000000004316 -1012.99467061842 -0.000000000097 -1012.99467061844 -0.000000000019 -1012.99467062 6 1.009877500981e+03 -4.636506719306e+03 1.496233947436e+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) PT44799.600S Wed Mar 13 09:33:16 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 0.747299 -0.332549 -0.316802 -0.262963 0.290415 0.398567 0.289111 0.547681 0.318229 0.362876 0.328569 0.320516 0.314810 0.348284 0.372435 0.209866 0.259117 0.364438 0.430642 0.441034 0.344103 0.278851 -0.782509 -0.689854 -0.601570 -0.678549 -0.625471 -0.729387 -0.583585 -0.723945 -0.639659 -0.00000 -24.65943 -24.65662 -24.65652 -19.17297 -19.16962 -19.16045 -19.15311 -19.14331 -19.14193 -19.13945 -19.13215 -19.12591 -6.87067 -1.21340 -1.17046 -1.16881 -1.08117 -1.05867 -1.04985 -1.04138 -1.03774 -1.03404 -1.02379 -1.01874 -1.01050 -0.59586 -0.58441 -0.58321 -0.57641 -0.57577 -0.56506 -0.55390 -0.54752 -0.54345 -0.53760 -0.53278 -0.51692 -0.50900 -0.46195 -0.45558 -0.44334 -0.43814 -0.43422 -0.43073 -0.42394 -0.41852 -0.41368 -0.40818 -0.40506 -0.39634 -0.38787 -0.38424 -0.37350 -0.36343 -0.35296 -0.34747 -0.34374 -0.33780 -0.33692 -0.32628 -0.32197 -0.02570 -0.00866 0.00358 0.02211 0.03508 0.05873 0.06895 0.07308 0.07476 0.08286 0.09682 0.10634 0.11687 0.12323 0.13039 0.13241 0.13423 0.13753 0.14029 0.15364 0.15880 0.16267 0.16922 0.17481 0.17773 0.18322 0.19211 0.19416 0.19837 0.20513 0.20750 0.21160 0.21830 0.21941 0.22187 0.22688 0.23303 0.23727 0.24170 0.24278 0.24681 0.25706 0.25887 0.26650 0.27003 0.27388 0.27939 0.28585 0.28801 0.29781 0.30477 0.30881 0.31604 0.32008 0.32418 0.32607 0.33429 0.35332 0.35729 0.36557 0.37744 0.39217 0.40376 0.41611 0.43292 0.43815 0.45329 0.47361 0.47651 0.48866 0.49109 0.49624 0.50357 0.50530 0.51709 0.53240 0.53744 0.54196 0.55067 0.56141 0.57094 0.57434 0.57980 0.58250 0.59495 0.60682 0.61196 0.62720 0.63015 0.63469 0.64787 0.66044 0.67345 0.68956 0.69109 0.74832 0.91825 0.93480 0.94170 0.94747 0.95380 0.95998 0.97178 0.97832 0.98550 0.98995 0.99962 1.00810 1.01374 1.02132 1.02773 1.03123 1.03923 1.03941 1.05626 1.06209 1.06908 1.07355 1.08585 1.09659 1.10728 1.12114 1.14155 1.15833 1.16725 1.21970 1.23304 1.23552 1.25341 1.26636 1.27358 1.28522 1.29027 1.29754 1.30799 1.31730 1.33903 1.35261 1.35859 1.36740 1.37348 1.37880 1.38716 1.39478 1.40083 1.40544 1.40679 1.41182 1.42941 1.45395 1.47090 1.48322 1.48949 1.49972 1.50472 1.53561 1.54511 1.55028 1.56124 1.56832 1.58540 1.59660 1.60075 1.61191 1.63840 1.65740 1.65984 1.67456 1.68035 1.70223 1.70399 1.71682 1.73086 1.74735 1.76610 1.77794 1.78461 1.81615 1.82122 1.84722 1.85288 1.90883 1.99921 2.00480 2.01909 2.02396 2.05963 2.08807 2.12370 2.15521 2.16860 2.20423 2.21573 2.24334 2.25578 2.26207 2.27235 2.30022 2.32523 2.34300 2.35732 2.37775 2.39614 2.42182 2.43835 2.44500 2.47873 2.48548 2.54271 2.61398 2.62577 2.63466 2.65013 2.67047 2.68460 2.69854 2.71855 2.74433 2.76223 2.77847 2.82082 2.82652 2.84641 2.98403 3.04458 3.05756 3.06532 3.09056 3.09800 3.10523 3.10989 3.11210 3.12488 3.12694 3.13629 3.14365 3.14445 3.15925 3.16528 3.21997 3.27317 3.28268 3.28945 3.29754 3.30047 3.32738 3.33762 3.34523 3.34890 3.36522 3.50055 3.53982 3.64691 3.67379 3.68538 3.68907 3.70601 3.71922 3.72507 3.77785 3.79844 3.80695 3.81627 3.82837 3.84361 3.85216 3.85890 3.87485 3.88699 3.88898 3.89737 3.91710 3.92103 3.92796 3.93427 3.94781 3.95376 3.96141 4.08267 4.21224 4.22894 4.35274 4.64533 4.67177 4.96415 4.97147 4.97441 4.97951 5.00113 5.02078 5.07493 5.14156 5.18889 5.30896 5.36063 5.37678 5.39896 5.40453 5.43460 5.46059 5.48643 5.54813 5.62164 5.62859 5.63560 5.63942 5.64732 5.66649 5.69914 5.74203 5.87640 6.33503 6.34203 6.40047 6.41905 6.45230 6.48057 6.57964 6.66943 6.70825 14.54735 49.87486 49.87803 49.88187 49.89912 49.90289 49.93045 49.93362 49.95174 49.96009 66.82370 66.84275 66.85957 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 0.784085 -0.345770 -0.317285 -0.385631 0.292786 0.393215 0.294682 0.545206 0.337312 0.380632 0.324399 0.318148 0.320057 0.349713 0.320325 0.237858 0.261304 0.373519 0.443360 0.437063 0.313256 0.290254 -0.785518 -0.712967 -0.624870 -0.688178 -0.631137 -0.551055 -0.605554 -0.690920 -0.678289 -0.00000 7.83865425e-02 -1.35683142e+00 -4.91577251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1992 -3.4487 -1.2495 3.6735 -62.2512 -91.7523 -85.3835 -2.3063 -1.4222 -5.1649 17.5445 -11.9566 -5.5879 -2.3063 -1.4222 -5.1649 -36.0407 -31.5649 -18.2272 8.7663 -63.3885 -31.6396 6.6120 -23.4517 7.6779 5.3359 -1339.6183 -1526.0458 -762.7022 -79.1086 70.2934 -14.4565 -44.5364 -38.8571 -19.5608 -522.1442 -497.7869 -342.5582 36.3461 -12.7785 20.6240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9946706 4.842E-9 1.821E-5 -1.4411239,-10.5833605,12.0244844,2.4468964,-3.8920154,-1.2428195 C01 [X(B1F3H18O9)] 0.6081491 -1.3037539 -0.1384359 -0.000026063 0.000013346 0.000024758 0.000009648 0.000011148 -0.000008330 0.000015770 -0.000019802 -0.000017227 -0.000001327 -0.000015477 0.000011076 0.000005464 0.000013853 -0.000009005 0.000056670 0.000028492 -0.000019475 0.000012227 0.000003700 -0.000014739 0.000014108 0.000002233 0.000008859 0.000011098 -0.000004608 -0.000005611 -0.000011763 0.000012995 -0.000019355 0.000009572 -0.000002624 -0.000026925 0.000009553 -0.000003088 0.000003600 0.000007844 0.000007622 0.000004075 0.000030831 -0.000000069 -0.000001145 -0.000003840 0.000009781 -0.000035616 -0.000011949 0.000026515 0.000005137 0.000000891 -0.000004099 0.000001308 -0.000010274 0.000003429 -0.000010221 0.000019791 0.000006057 -0.000012134 -0.000002174 0.000002477 -0.000004059 0.000021028 0.000007749 0.000007786 0.000001782 0.000011172 -0.000000223 -0.000018835 -0.000016833 0.000003363 -0.000061175 -0.000032774 0.000049909 -0.000032371 0.000006408 0.000025400 -0.000022630 -0.000007340 0.000011137 -0.000036011 -0.000012570 0.000006299 0.000024613 -0.000023841 0.000010748 0.000006783 0.000008220 0.000002361 0.000006360 -0.000000441 -0.000015101 -0.000025621 -0.000031632 0.000023353 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:.9657,-1.2035,.2786;.7,-2.0881,1.3541;1.7074,-1.8967,-.7169;-.2616,-.7864,-.2991;2.5394,-.2294,1.0739;-1.2294,2.0367,1.4532;1.372,-1.1862,-2.3088;-1.4391,2.3047,-.418;.6576,1.0057,1.939;-2.4277,1.2843,.8212;-.4178,.6797,2.981;1.5963,-.9091,-3.8257;1.5932,1.1376,-2.1316;1.6775,1.242,-.6022;-2.547,-.7296,1.8105;-1.9772,-.7487,.4052;-2.1079,-.3654,-2.6386;-.6309,-.1153,-3.0347;.01,2.2612,-1.3909;-1.3186,1.6644,-2.025;-1.2332,-1.6472,4.0029;-.4697,-1.6484,2.6492;1.6687,-.0093,.7269;-1.9542,2.1521,.7819;-.0247,1.4244,2.4964;1.1542,-.5737,-3.0394;1.5204,1.7798,-1.4056;-2.7478,-.4379,.9063;-1.5104,.3097,-2.9761;-.9935,2.4069,-1.4404;-1.1276,-1.1608,3.1796; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF61 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:.9657,-1.2035,.2786;.7,-2.0881,1.3541;1.7074,-1.8967,-.7169;-.2616,-.7864,-.2991;2.5394,-.2294,1.0739;-1.2294,2.0367,1.4532;1.372,-1.1862,-2.3088;-1.4391,2.3047,-.418;.6576,1.0057,1.939;-2.4276,1.2843,.8212;-.4178,.6797,2.981;1.5963,-.9091,-3.8257;1.5932,1.1376,-2.1316;1.6775,1.242,-.6022;-2.547,-.7296,1.8105;-1.9772,-.7487,.4052;-2.1079,-.3654,-2.6386;-.6309,-.1153,-3.0347;.01,2.2612,-1.3909;-1.3186,1.6644,-2.025;-1.2332,-1.6472,4.0029;-.4697,-1.6484,2.6492;1.6687,-.0093,.7269;-1.9542,2.1521,.7819;-.0247,1.4244,2.4964;1.1542,-.5737,-3.0394;1.5204,1.7798,-1.4056;-2.7478,-.4379,.9063;-1.5104,.3097,-2.9761;-.9935,2.4069,-1.4404;-1.1276,-1.1608,3.1796; Optimization 9-agua-BF3/ CONF61 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/CONF61/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 16 23 24 25 26 24 30 25 24 28 25 31 26 27 23 27 28 31 28 29 26 29 27 30 29 30 31 31 1.4177 1.4218 1.4192 1.4565 1.7753 1.8549 0.9627 0.9946 1.7072 0.9779 1.3147 1.1199 0.9755 0.9893 1.7538 0.9716 1.9826 0.9624 0.9721 1.8254 0.9795 0.9711 2.0186 0.9703 0.9626 1.8431 0.9785 1.5853 1.0153 1.6663 0.9994 0.9621 0.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 24 24 25 1 1 5 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 11 11 11 15 15 21 1 1 1 1 1 1 3 4 6 10 11 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 16 25 28 31 5 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 15 21 22 21 22 22 108.9456 109.2767 111.6258 108.0235 111.3159 107.5633 109.5196 130.6357 165.5261 161.9235 155.009 111.099 109.8899 114.5061 110.1174 102.7195 108.9997 107.3598 107.1085 103.8255 106.8473 111.6922 122.2523 103.7557 106.1966 108.1747 107.6079 98.3145 102.7351 105.9218 116.1967 106.4867 109.6155 109.6807 104.0923 89.1687 126.4619 99.6761 127.6786 102.2521 106.6556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 24 23 28 4 26 27 29 3 24 23 28 4 26 27 29 7 8 14 15 16 18 19 20 7 8 14 15 16 18 19 20 26 30 27 31 28 29 30 30 26 30 27 31 28 29 30 30 6 1 6 1 6 2 2 1 6 1 6 1 6 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6479 177.0482 148.3161 159.6836 180.259 174.0063 170.5053 173.5278 179.4309 193.4567 171.5247 182.2167 167.3244 188.4583 171.445 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 25 25 24 24 1 1 5 5 6 6 10 10 28 28 24 24 31 31 25 25 25 7 7 12 12 13 13 14 14 10 10 10 16 16 16 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 6 6 6 6 23 23 23 23 24 24 24 24 10 10 10 10 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 26 26 28 28 24 24 25 25 27 27 27 27 30 30 30 30 24 24 28 28 25 25 31 31 31 29 29 29 29 30 30 30 30 31 31 31 31 31 31 30 30 30 30 7 7 7 16 16 16 5 14 5 14 5 14 12 18 10 15 8 10 9 11 13 19 13 19 19 20 19 20 6 8 15 16 6 9 15 21 22 17 20 17 20 8 20 8 20 11 21 22 11 21 22 8 19 8 19 151.868 33.2649 -84.6134 22.0899 140.4817 -99.257 64.0696 -168.1673 -57.9086 69.8545 -176.0645 -48.3014 178.9155 -39.5352 104.1633 -3.1082 -87.5197 28.464 61.1686 -49.8201 -35.8505 73.1621 88.8802 -162.1072 6.0059 119.2485 -105.585 7.6576 -42.5434 74.2409 73.0924 -33.1748 71.9517 -41.4547 -61.0693 160.3959 41.2187 -33.5769 89.6673 98.644 -138.1118 128.8976 14.1839 19.7936 -94.9201 -10.2398 129.786 -109.5143 86.9917 -132.9824 -12.2828 6.369 120.525 -109.0494 5.1066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00065 0.00073 0.00103 0.00171 0.00224 0.00237 0.00310 0.00347 0.00379 0.00410 0.00478 0.00535 0.00561 0.00668 0.00745 0.00806 0.00883 0.00935 0.01013 0.01070 0.01106 0.01179 0.01220 0.01262 0.01369 0.01441 0.01595 0.01631 0.01652 0.01706 0.01816 0.01867 0.02125 0.02261 0.02364 0.02437 0.02681 0.02891 0.03253 0.03316 0.03544 0.03690 0.03893 0.03961 0.04529 0.05318 0.05632 0.06005 0.06251 0.06372 0.06755 0.06948 0.07278 0.07438 0.08226 0.08582 0.09216 0.10179 0.11218 0.11686 0.12784 0.14329 0.18618 0.24168 0.25022 0.26125 0.28098 0.36964 0.37882 0.41215 0.41669 0.41988 0.45371 0.46346 0.47303 0.47618 0.47748 0.48127 0.48979 0.49248 0.50646 0.53593 0.53821 0.53977 0.54039 1.08182 Angle between quadratic step and forces= 69.89 degrees. 1 2 3 0.00206360 0.00000694 0.00000000 0.00000618 0.00000203 0.00000203 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.67915 2.68685 2.68186 2.75240 3.35476 3.50533 1.81926 1.87947 3.22612 1.84797 2.48434 2.11639 1.84338 1.86955 3.31414 1.83597 3.74665 1.81870 1.83696 3.44957 1.85104 1.83508 3.81468 1.83360 1.81912 3.48292 1.84918 2.99570 1.91856 3.14892 1.88861 1.81808 1.84372 1.90146 1.90724 1.94824 1.88537 1.94283 1.87733 1.91148 2.28002 2.88898 2.82610 2.70542 1.93904 1.91794 1.99851 1.92191 1.79279 1.90240 1.87378 1.86940 1.81210 1.86484 1.94940 2.13371 1.81088 1.85348 1.88801 1.87811 1.71591 1.79307 1.84868 2.02801 1.85854 1.91315 1.91429 1.81675 1.55629 2.20718 1.73968 2.22841 1.78464 1.86149 2.89105 3.11799 3.09007 2.58860 2.78700 3.14611 3.03698 2.97588 3.02863 3.13166 3.37646 2.99367 3.18028 2.92036 3.28922 2.99228 2.65060 0.58058 -1.47678 0.38554 2.45187 -1.73236 1.11823 -2.93507 -1.01070 1.21919 -3.07290 -0.84302 3.12267 -0.69002 1.81799 -0.05425 -1.52751 0.49679 1.06759 -0.86953 -0.62571 1.27692 1.55125 -2.82931 0.10482 2.08128 -1.84281 0.13365 -0.74252 1.29575 1.27570 -0.57901 1.25579 -0.72352 -1.06586 2.79944 0.71940 -0.58603 1.56499 1.72166 -2.41051 2.24969 0.24756 0.34546 -1.65667 -0.17872 2.26519 -1.91139 1.51829 -2.32098 -0.21437 0.11116 2.10356 -1.90327 0.08913 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00010 0.00008 0.00001 0.00072 -0.00336 -0.00000 0.00001 0.00021 -0.00003 0.00164 -0.00080 -0.00001 -0.00015 0.00127 0.00005 -0.00146 0.00001 -0.00001 -0.00113 0.00007 -0.00017 0.00456 0.00000 0.00002 0.00040 -0.00003 -0.00138 0.00027 -0.00049 0.00007 -0.00001 -0.00004 0.00013 0.00005 0.00002 -0.00014 0.00001 -0.00007 -0.00053 0.00214 -0.00066 -0.00113 0.00345 0.00010 0.00022 -0.00081 -0.00069 0.00006 -0.00047 0.00048 -0.00002 -0.00009 -0.00015 0.00112 0.00058 0.00006 0.00031 0.00090 0.00127 -0.00027 0.00009 0.00006 0.00020 0.00061 0.00025 -0.00037 -0.00005 -0.00143 -0.00325 -0.00111 0.00448 0.00095 -0.00008 0.00023 -0.00022 -0.00060 -0.00235 0.00415 -0.00029 0.00022 -0.00049 -0.00062 -0.00054 0.00004 -0.00139 -0.00016 -0.00061 0.00025 0.00045 -0.00091 -0.00096 -0.00079 0.00290 0.00300 0.00289 0.00017 -0.00066 -0.00001 -0.00084 0.00020 -0.00063 -0.00027 0.00179 -0.00257 -0.00424 -0.00333 -0.00413 0.00607 0.00597 0.00112 0.00167 0.00100 0.00155 -0.00009 -0.00033 0.00050 0.00027 -0.00154 -0.00249 0.00482 0.00451 0.00285 0.00237 -0.00286 -0.00530 -0.00217 -0.00064 -0.00017 0.00127 0.00175 -0.00017 0.00016 -0.00069 -0.00036 -0.00173 -0.00505 -0.00043 -0.00236 -0.00567 -0.00105 -0.00020 -0.00012 -0.00070 -0.00062 -0.00020 0.00010 0.00008 0.00001 0.00072 -0.00336 -0.00000 0.00001 0.00021 -0.00003 0.00164 -0.00080 -0.00001 -0.00015 0.00127 0.00005 -0.00146 0.00001 -0.00001 -0.00113 0.00007 -0.00017 0.00456 0.00000 0.00002 0.00040 -0.00003 -0.00138 0.00027 -0.00049 0.00007 -0.00001 -0.00004 0.00013 0.00005 0.00002 -0.00014 0.00001 -0.00007 -0.00053 0.00214 -0.00066 -0.00113 0.00344 0.00010 0.00022 -0.00081 -0.00069 0.00006 -0.00047 0.00047 -0.00001 -0.00009 -0.00015 0.00112 0.00058 0.00006 0.00031 0.00090 0.00126 -0.00026 0.00009 0.00006 0.00020 0.00061 0.00025 -0.00037 -0.00005 -0.00142 -0.00325 -0.00112 0.00447 0.00094 -0.00009 0.00023 -0.00022 -0.00060 -0.00235 0.00415 -0.00029 0.00022 -0.00049 -0.00063 -0.00054 0.00004 -0.00139 -0.00016 -0.00060 0.00025 0.00045 -0.00091 -0.00096 -0.00079 0.00290 0.00300 0.00289 0.00017 -0.00066 -0.00001 -0.00084 0.00020 -0.00063 -0.00027 0.00179 -0.00257 -0.00424 -0.00333 -0.00413 0.00607 0.00597 0.00112 0.00167 0.00100 0.00155 -0.00009 -0.00033 0.00050 0.00027 -0.00154 -0.00249 0.00482 0.00451 0.00285 0.00236 -0.00286 -0.00530 -0.00217 -0.00064 -0.00017 0.00127 0.00175 -0.00017 0.00016 -0.00069 -0.00036 -0.00173 -0.00505 -0.00043 -0.00236 -0.00568 -0.00105 -0.00020 -0.00012 -0.00070 -0.00062 2.67895 2.68694 2.68194 2.75241 3.35548 3.50198 1.81926 1.87948 3.22633 1.84794 2.48598 2.11559 1.84337 1.86941 3.31540 1.83601 3.74519 1.81871 1.83696 3.44844 1.85111 1.83491 3.81924 1.83360 1.81914 3.48332 1.84916 2.99432 1.91883 3.14843 1.88868 1.81807 1.84369 1.90159 1.90729 1.94826 1.88523 1.94284 1.87726 1.91094 2.28217 2.88831 2.82497 2.70886 1.93914 1.91816 1.99770 1.92122 1.79285 1.90194 1.87426 1.86939 1.81201 1.86468 1.95052 2.13428 1.81094 1.85379 1.88890 1.87938 1.71565 1.79316 1.84874 2.02822 1.85915 1.91340 1.91392 1.81670 1.55487 2.20393 1.73856 2.23288 1.78558 1.86140 2.89128 3.11777 3.08947 2.58625 2.79115 3.14582 3.03721 2.97539 3.02801 3.13112 3.37650 2.99228 3.18012 2.91976 3.28947 2.99273 2.64969 0.57962 -1.47758 0.38844 2.45487 -1.72947 1.11840 -2.93573 -1.01071 1.21835 -3.07271 -0.84365 3.12240 -0.68823 1.81542 -0.05849 -1.53084 0.49266 1.07367 -0.86356 -0.62459 1.27859 1.55225 -2.82775 0.10473 2.08095 -1.84230 0.13392 -0.74406 1.29326 1.28053 -0.57450 1.25864 -0.72116 -1.06872 2.79413 0.71723 -0.58667 1.56482 1.72294 -2.40876 2.24952 0.24771 0.34477 -1.65703 -0.18045 2.26014 -1.91181 1.51593 -2.32666 -0.21543 0.11096 2.10343 -1.90397 0.08851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.006424 0.002066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.249719e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1117.4363396086 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) -0.0357393383 0.000000 1.417748 0.000000 1.421819 2.310954 0.000000 1.419180 2.313558 2.298760 0.000000 2.014387 2.629964 2.584386 3.168741 0.000000 4.086227 4.554854 5.367122 3.460814 4.413936 0.000000 2.619139 3.831736 1.775265 2.620563 3.704131 5.595287 0.000000 4.309968 5.197413 5.257562 3.309923 4.947253 1.901826 4.864593 0.000000 2.780730 3.148881 4.071842 3.010947 2.411434 2.204497 4.833086 3.411568 0.000000 4.242469 4.630285 5.439045 3.199172 5.198686 1.549592 5.507982 1.885196 3.293285 0.000000 3.572624 3.399564 4.982841 3.596261 3.634351 2.198700 5.887865 3.903378 1.532451 3.011577 0.000000 4.162852 5.387408 3.263823 3.987929 5.035565 6.673021 1.558224 5.581680 6.146500 6.526643 7.274056 0.000000 3.418082 4.832526 3.349858 3.240343 3.610955 4.650427 2.340963 3.673367 4.178868 4.990765 5.512941 2.656798 0.000000 2.694941 3.983999 3.140970 2.822455 2.391003 3.647767 2.983612 3.297932 2.748406 4.345095 4.188731 3.876174 1.535331 0.000000 3.861401 3.549175 5.084224 3.110751 5.163709 3.084865 5.704016 3.924399 3.646514 2.247010 2.808853 6.997577 6.013970 5.249241 0.000000 2.980554 3.140371 4.019100 1.854943 4.595262 3.068597 4.332966 3.207943 3.517496 2.123517 3.332705 5.540437 4.768790 4.281903 1.516543 0.000000 4.319613 5.176248 4.538060 3.009786 5.949591 4.825406 3.590569 3.536709 5.521055 3.846293 5.960539 3.927609 4.026643 4.589090 4.485503 3.070584 0.000000 3.835551 4.992565 3.743490 2.840818 5.190780 5.013046 2.384455 3.654732 5.258789 4.478316 6.071754 2.493268 2.707697 3.617742 5.246451 3.747934 1.549528 0.000000 3.962895 5.189201 4.541346 3.248625 4.321512 3.110521 3.818670 1.745980 3.617157 3.433639 4.668756 4.300639 2.077896 2.107418 5.072718 4.029262 3.597461 2.959846 0.000000 4.330020 5.438220 4.852765 3.178347 5.298406 3.499139 3.930141 1.734070 4.477975 3.078119 5.180758 4.285148 2.961013 3.343563 4.685167 3.487465 2.262652 2.158639 1.588608 0.000000 4.347730 3.308722 5.566467 4.493629 4.982130 4.480212 6.843788 5.933312 3.856466 4.488197 2.669019 8.356922 7.305875 6.166541 2.715637 3.782126 6.820369 7.227601 6.776004 6.878144 0.000000 2.806780 1.799601 4.016392 3.078789 3.680974 3.948141 5.309138 5.096509 2.969723 3.971919 2.352239 6.836579 5.905341 4.851392 2.421309 2.849131 5.682424 5.889258 5.642456 5.791600 1.554217 0.000000 1.456507 2.377703 2.376669 2.320126 0.962712 3.621170 3.269361 4.040284 1.876644 4.296818 3.147900 4.641236 3.080938 1.825432 4.411970 3.734083 5.071117 4.410164 3.520139 4.392972 4.672916 3.309790 0.000000 4.476521 5.035043 5.660975 3.559257 5.093988 0.994575 5.635655 1.314659 3.078055 0.989325 3.060093 6.573228 4.701269 3.991625 3.116716 2.925314 4.249889 4.632382 2.931067 2.918961 5.032826 4.487140 4.219026 0.000000 3.578494 3.764022 4.935118 3.571954 3.366486 1.707189 5.644127 3.356903 0.975473 2.932565 0.971551 6.931228 4.911068 3.540055 3.387066 3.592774 5.823322 5.773342 3.976472 4.708962 3.628318 3.108641 2.838025 2.681744 0.000000 3.382432 4.669326 2.729527 3.091711 4.353815 5.716567 0.977901 4.677882 5.246463 5.584454 6.347200 0.962415 1.986209 3.083887 6.102841 4.658508 3.293257 1.843084 3.473254 3.486146 7.513049 6.012609 3.842924 5.629804 6.002258 0.000000 3.470507 4.821863 3.745215 3.314412 3.350096 3.974936 3.104053 3.163764 3.539820 4.559724 4.920273 3.618408 0.972079 0.979530 5.760591 4.680384 4.391666 3.297484 1.585257 2.908079 6.969854 5.670499 2.787580 4.122680 4.211817 2.888314 0.000000 3.843184 3.848486 4.960964 2.784864 5.293881 2.954319 5.279160 3.314844 3.840128 1.753766 3.313887 6.440889 5.527636 4.967918 0.971083 0.970299 3.602897 4.485200 4.490835 3.879954 3.653134 3.113297 4.440868 2.711693 3.662155 5.550892 5.336686 0.000000 4.360472 5.420905 4.508492 3.150696 5.752692 4.762367 3.315326 3.244913 5.416909 4.026245 6.067733 3.443710 3.321265 4.082571 5.006612 3.573686 0.962636 0.978545 2.938241 1.666336 7.253468 6.046553 4.890909 4.208831 5.779109 2.807990 3.716655 4.142811 0.000000 4.452864 5.557168 5.132186 3.469151 5.074666 2.926637 4.388641 1.119946 4.013660 2.903706 4.781485 4.836612 2.963096 3.032095 4.776947 3.785734 3.219236 3.005788 1.015257 0.999410 6.791328 5.783082 4.197890 2.434407 4.171534 4.006693 2.591122 4.083740 2.650298 0.000000 3.577633 2.744464 4.874498 3.604374 4.329912 3.635257 6.030822 5.004928 3.069132 3.637425 1.982643 7.520419 6.394838 5.286168 2.018643 2.930666 5.953508 6.321188 5.821815 5.924959 0.962086 0.975656 3.893723 4.172236 2.892502 6.650298 6.056664 2.883619 6.340425 5.838680 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:-.2123,-1.6591,.0073;-1.4467,-2.1861,-.4495;.8148,-2.6114,-.2368;.0953,-.4836,-.7261;-.4189,-2.0697,1.9685;-1.3726,2.1304,1.0029;2.3624,-1.7707,-.4595;.4029,2.5794,.49;-1.5235,.063,1.7531;-1.1918,2.4369,-.5052;-2.8415,.4974,1.1031;3.9109,-1.6321,-.565;2.6189,-.2385,1.2917;1.1971,-.3104,1.8667;-2.4865,.9921,-1.639;-1.0043,.6725,-1.672;1.9286,1.221,-2.3971;2.7196,.4191,-1.333;1.6907,1.6166,1.1706;1.8652,2.1255,-.3241;-4.3929,-.7025,-.7071;-2.9082,-1.1442,-.5802;-.2727,-1.2949,1.4163;-.8967,2.7486,.3861;-2.1612,.8006,1.727;3.1021,-1.1325,-.4148;2.0097,.2363,1.882;-1.6278,1.3951,-1.847;2.509,1.3253,-1.6363;1.5075,2.4103,.5646;-3.5031,-.3714,-.5517; 0.5478175 0.4483778 0.3460552 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= 1.83D-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 -1012.99467061847 -1012.99467062 1 1.009877502316e+03 -4.636506714351e+03 1.496233941146e+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= 870000000 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 83.40% 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= 4.46D+01 9.92D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.40D+00 1.72D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.11D-02 1.56D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.57D-05 9.56D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D-07 2.85D-05. 71 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.95D-10 9.14D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.49D-13 2.72D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 544 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.623 -1.181 91.626 0.119 -1.333 86.559 115.212 -1.254 110.394 0.799 -1.652 105.354 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9550.700S Wed Mar 13 09:54:01 2024 -24.65943 -24.65662 -24.65652 -19.17297 -19.16962 -19.16045 -19.15311 -19.14331 -19.14193 -19.13945 -19.13215 -19.12591 -6.87067 -1.21340 -1.17046 -1.16881 -1.08117 -1.05867 -1.04985 -1.04138 -1.03774 -1.03404 -1.02379 -1.01874 -1.01050 -0.59586 -0.58441 -0.58321 -0.57641 -0.57576 -0.56506 -0.55390 -0.54752 -0.54345 -0.53760 -0.53278 -0.51692 -0.50900 -0.46195 -0.45558 -0.44334 -0.43814 -0.43422 -0.43073 -0.42394 -0.41852 -0.41368 -0.40818 -0.40506 -0.39634 -0.38787 -0.38424 -0.37350 -0.36343 -0.35296 -0.34747 -0.34374 -0.33780 -0.33692 -0.32628 -0.32197 -0.02570 -0.00866 0.00358 0.02211 0.03508 0.05873 0.06895 0.07308 0.07476 0.08286 0.09682 0.10634 0.11687 0.12323 0.13039 0.13241 0.13423 0.13753 0.14029 0.15364 0.15880 0.16267 0.16922 0.17481 0.17773 0.18322 0.19211 0.19416 0.19837 0.20513 0.20750 0.21160 0.21830 0.21941 0.22187 0.22688 0.23303 0.23727 0.24170 0.24278 0.24681 0.25706 0.25887 0.26650 0.27003 0.27388 0.27939 0.28585 0.28801 0.29781 0.30477 0.30881 0.31604 0.32008 0.32418 0.32607 0.33429 0.35332 0.35729 0.36557 0.37744 0.39217 0.40376 0.41611 0.43292 0.43815 0.45329 0.47361 0.47651 0.48866 0.49109 0.49624 0.50357 0.50530 0.51709 0.53240 0.53744 0.54196 0.55067 0.56141 0.57094 0.57434 0.57980 0.58250 0.59495 0.60682 0.61196 0.62720 0.63015 0.63469 0.64787 0.66044 0.67345 0.68956 0.69109 0.74832 0.91825 0.93480 0.94170 0.94747 0.95380 0.95998 0.97178 0.97832 0.98550 0.98995 0.99962 1.00810 1.01374 1.02132 1.02773 1.03123 1.03923 1.03941 1.05626 1.06209 1.06908 1.07355 1.08585 1.09659 1.10728 1.12114 1.14155 1.15833 1.16725 1.21970 1.23304 1.23552 1.25341 1.26636 1.27358 1.28522 1.29027 1.29754 1.30799 1.31730 1.33903 1.35261 1.35859 1.36740 1.37348 1.37880 1.38716 1.39478 1.40083 1.40544 1.40679 1.41182 1.42941 1.45395 1.47090 1.48322 1.48949 1.49972 1.50472 1.53561 1.54511 1.55028 1.56124 1.56832 1.58540 1.59660 1.60075 1.61191 1.63840 1.65740 1.65984 1.67456 1.68035 1.70223 1.70399 1.71682 1.73086 1.74735 1.76610 1.77794 1.78461 1.81615 1.82122 1.84722 1.85288 1.90883 1.99921 2.00480 2.01909 2.02396 2.05963 2.08807 2.12370 2.15521 2.16860 2.20423 2.21573 2.24334 2.25578 2.26207 2.27235 2.30022 2.32523 2.34300 2.35732 2.37775 2.39614 2.42182 2.43835 2.44500 2.47873 2.48548 2.54271 2.61398 2.62577 2.63466 2.65013 2.67047 2.68460 2.69854 2.71855 2.74433 2.76223 2.77847 2.82082 2.82652 2.84641 2.98403 3.04458 3.05756 3.06532 3.09056 3.09800 3.10523 3.10989 3.11210 3.12488 3.12694 3.13629 3.14365 3.14445 3.15925 3.16528 3.21997 3.27317 3.28268 3.28945 3.29754 3.30047 3.32738 3.33762 3.34523 3.34890 3.36522 3.50055 3.53982 3.64691 3.67379 3.68538 3.68907 3.70601 3.71922 3.72507 3.77785 3.79844 3.80695 3.81627 3.82837 3.84361 3.85216 3.85890 3.87485 3.88699 3.88898 3.89737 3.91710 3.92103 3.92796 3.93427 3.94781 3.95376 3.96141 4.08267 4.21224 4.22894 4.35274 4.64533 4.67177 4.96415 4.97147 4.97441 4.97951 5.00113 5.02078 5.07493 5.14156 5.18889 5.30896 5.36063 5.37678 5.39896 5.40453 5.43460 5.46059 5.48643 5.54813 5.62164 5.62859 5.63560 5.63942 5.64732 5.66649 5.69914 5.74203 5.87640 6.33503 6.34203 6.40047 6.41905 6.45230 6.48057 6.57964 6.66943 6.70825 14.54735 49.87486 49.87803 49.88187 49.89912 49.90289 49.93045 49.93362 49.95174 49.96009 66.82370 66.84275 66.85957 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 0.784084 -0.345770 -0.317285 -0.385631 0.292786 0.393216 0.294682 0.545206 0.337312 0.380633 0.324399 0.318148 0.320057 0.349713 0.320325 0.237858 0.261304 0.373519 0.443360 0.437063 0.313256 0.290254 -0.785518 -0.712967 -0.624870 -0.688178 -0.631137 -0.551055 -0.605554 -0.690920 -0.678289 -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 0.784084 -0.345770 -0.317285 -0.385631 -0.492732 0.060881 0.036841 -0.075347 0.038633 0.007128 0.029269 0.734708 -0.074779 -0.00000 7.83866151e-02 -1.35683145e+00 -4.91577060e-01 9.96227739e+01 -1.18071755e+00 9.16257348e+01 1.19411036e-01 -1.33317340e+00 8.65590986e+01 -4.7453 -3.1640 -1.8781 -0.0008 -0.0006 -0.0005 30.9804 46.9378 56.6156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9768 46.9328 56.6134 66.9024 72.5067 76.5986 83.7398 96.5715 103.5024 119.3179 142.2520 149.4705 156.3724 163.9808 166.5288 181.9208 192.4218 208.8344 227.9904 237.9905 258.6889 270.0647 279.7679 290.0111 316.8448 321.7095 332.2349 363.1589 373.2367 407.6722 432.8937 448.0513 475.1670 491.1705 492.6914 504.6780 524.4302 534.8518 541.8714 565.5136 580.6075 657.0920 670.8453 682.8967 700.5175 730.4223 736.7856 748.8711 772.6143 800.7443 839.8871 893.6991 933.2376 1009.9597 1018.2198 1041.5219 1050.3546 1111.3877 1165.3939 1374.3524 1436.7551 1633.9638 1636.0519 1665.9598 1696.0521 1706.6184 1724.8261 1763.1644 1828.2283 1848.7773 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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:.9657,-1.2035,.2786;.7,-2.0881,1.3541;1.7074,-1.8967,-.7169;-.2616,-.7864,-.2991;2.5394,-.2294,1.0739;-1.2294,2.0367,1.4532;1.372,-1.1862,-2.3088;-1.4391,2.3047,-.418;.6576,1.0057,1.939;-2.4277,1.2843,.8212;-.4178,.6797,2.981;1.5963,-.9091,-3.8257;1.5932,1.1376,-2.1316;1.6775,1.242,-.6022;-2.547,-.7296,1.8105;-1.9772,-.7487,.4052;-2.1079,-.3654,-2.6386;-.6309,-.1153,-3.0347;.01,2.2612,-1.3909;-1.3186,1.6644,-2.025;-1.2332,-1.6472,4.0029;-.4697,-1.6484,2.6492;1.6687,-.0093,.7269;-1.9542,2.1521,.7819;-.0247,1.4244,2.4964;1.1542,-.5737,-3.0394;1.5204,1.7798,-1.4056;-2.7478,-.4379,.9063;-1.5104,.3097,-2.9761;-.9935,2.4069,-1.4404;-1.1276,-1.1608,3.1796; 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:.9657,-1.2035,.2786;.7,-2.0881,1.3541;1.7074,-1.8967,-.7169;-.2616,-.7864,-.2991;2.5394,-.2294,1.0739;-1.2294,2.0367,1.4532;1.372,-1.1862,-2.3088;-1.4391,2.3047,-.418;.6576,1.0057,1.939;-2.4276,1.2843,.8212;-.4178,.6797,2.981;1.5963,-.9091,-3.8257;1.5932,1.1376,-2.1316;1.6775,1.242,-.6022;-2.547,-.7296,1.8105;-1.9772,-.7487,.4052;-2.1079,-.3654,-2.6386;-.6309,-.1153,-3.0347;.01,2.2612,-1.3909;-1.3186,1.6644,-2.025;-1.2332,-1.6472,4.0029;-.4697,-1.6484,2.6492;1.6687,-.0093,.7269;-1.9542,2.1521,.7819;-.0247,1.4244,2.4964;1.1542,-.5737,-3.0394;1.5204,1.7798,-1.4056;-2.7478,-.4379,.9063;-1.5104,.3097,-2.9761;-.9935,2.4069,-1.4404;-1.1276,-1.1608,3.1796; 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/ CONF61 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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3.499139 3.930141 1.734070 4.477975 3.078119 5.180758 4.285148 2.961013 3.343563 4.685167 3.487465 2.262652 2.158639 1.588608 0.000000 4.347730 3.308722 5.566467 4.493629 4.982130 4.480212 6.843788 5.933312 3.856466 4.488197 2.669019 8.356922 7.305875 6.166541 2.715637 3.782126 6.820369 7.227601 6.776004 6.878144 0.000000 2.806780 1.799601 4.016392 3.078789 3.680974 3.948141 5.309138 5.096509 2.969723 3.971919 2.352239 6.836579 5.905341 4.851392 2.421309 2.849131 5.682424 5.889258 5.642456 5.791600 1.554217 0.000000 1.456507 2.377703 2.376669 2.320126 0.962712 3.621170 3.269361 4.040284 1.876644 4.296818 3.147900 4.641236 3.080938 1.825432 4.411970 3.734083 5.071117 4.410164 3.520139 4.392972 4.672916 3.309790 0.000000 4.476521 5.035043 5.660975 3.559257 5.093988 0.994575 5.635655 1.314659 3.078055 0.989325 3.060093 6.573228 4.701269 3.991625 3.116716 2.925314 4.249889 4.632382 2.931067 2.918961 5.032826 4.487140 4.219026 0.000000 3.578494 3.764022 4.935118 3.571954 3.366486 1.707189 5.644127 3.356903 0.975473 2.932565 0.971551 6.931228 4.911068 3.540055 3.387066 3.592774 5.823322 5.773342 3.976472 4.708962 3.628318 3.108641 2.838025 2.681744 0.000000 3.382432 4.669326 2.729527 3.091711 4.353815 5.716567 0.977901 4.677882 5.246463 5.584454 6.347200 0.962415 1.986209 3.083887 6.102841 4.658508 3.293257 1.843084 3.473254 3.486146 7.513049 6.012609 3.842924 5.629804 6.002258 0.000000 3.470507 4.821863 3.745215 3.314412 3.350096 3.974936 3.104053 3.163764 3.539820 4.559724 4.920273 3.618408 0.972079 0.979530 5.760591 4.680384 4.391666 3.297484 1.585257 2.908079 6.969854 5.670499 2.787580 4.122680 4.211817 2.888314 0.000000 3.843184 3.848486 4.960964 2.784864 5.293881 2.954319 5.279160 3.314844 3.840128 1.753766 3.313887 6.440889 5.527636 4.967918 0.971083 0.970299 3.602897 4.485200 4.490835 3.879954 3.653134 3.113297 4.440868 2.711693 3.662155 5.550892 5.336686 0.000000 4.360472 5.420905 4.508492 3.150696 5.752692 4.762367 3.315326 3.244913 5.416909 4.026245 6.067733 3.443710 3.321265 4.082571 5.006612 3.573686 0.962636 0.978545 2.938241 1.666336 7.253468 6.046553 4.890909 4.208831 5.779109 2.807990 3.716655 4.142811 0.000000 4.452864 5.557168 5.132186 3.469151 5.074666 2.926637 4.388641 1.119946 4.013660 2.903706 4.781485 4.836612 2.963096 3.032095 4.776947 3.785734 3.219236 3.005788 1.015257 0.999410 6.791328 5.783082 4.197890 2.434407 4.171534 4.006693 2.591122 4.083740 2.650298 0.000000 3.577633 2.744464 4.874498 3.604374 4.329912 3.635257 6.030822 5.004928 3.069132 3.637425 1.982643 7.520419 6.394838 5.286168 2.018643 2.930666 5.953508 6.321188 5.821815 5.924959 0.962086 0.975656 3.893723 4.172236 2.892502 6.650298 6.056664 2.883619 6.340425 5.838680 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:-.2123,-1.6591,.0073;-1.4467,-2.1861,-.4495;.8148,-2.6114,-.2368;.0953,-.4836,-.7261;-.4189,-2.0697,1.9685;-1.3726,2.1304,1.0029;2.3624,-1.7707,-.4595;.4029,2.5794,.49;-1.5235,.063,1.7531;-1.1918,2.4369,-.5052;-2.8415,.4974,1.1031;3.9109,-1.6321,-.565;2.6189,-.2385,1.2917;1.1971,-.3104,1.8667;-2.4865,.9921,-1.639;-1.0043,.6725,-1.672;1.9286,1.221,-2.3971;2.7196,.4191,-1.333;1.6907,1.6166,1.1706;1.8652,2.1255,-.3241;-4.3929,-.7025,-.7071;-2.9082,-1.1442,-.5802;-.2727,-1.2949,1.4163;-.8967,2.7486,.3861;-2.1612,.8006,1.727;3.1021,-1.1325,-.4148;2.0097,.2363,1.882;-1.6278,1.3951,-1.847;2.509,1.3253,-1.6363;1.5075,2.4103,.5646;-3.5031,-.3714,-.5517; 0.5478175 0.4483778 0.3460552 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= 1.83D-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 -1012.99467061842 -1012.99467062 1 1.009877501201e+03 -4.636506716043e+03 1.496233943954e+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. PT90.800S Wed Mar 13 09:54:13 2024 -24.65943 -24.65662 -24.65652 -19.17297 -19.16962 -19.16045 -19.15311 -19.14331 -19.14193 -19.13945 -19.13215 -19.12591 -6.87067 -1.21340 -1.17046 -1.16881 -1.08117 -1.05867 -1.04985 -1.04138 -1.03774 -1.03404 -1.02379 -1.01874 -1.01050 -0.59586 -0.58441 -0.58321 -0.57641 -0.57577 -0.56506 -0.55390 -0.54752 -0.54345 -0.53760 -0.53278 -0.51692 -0.50900 -0.46195 -0.45558 -0.44334 -0.43814 -0.43422 -0.43073 -0.42394 -0.41852 -0.41368 -0.40818 -0.40506 -0.39634 -0.38787 -0.38424 -0.37350 -0.36343 -0.35296 -0.34747 -0.34374 -0.33780 -0.33692 -0.32628 -0.32197 -0.02570 -0.00866 0.00358 0.02211 0.03508 0.05873 0.06895 0.07308 0.07476 0.08286 0.09682 0.10634 0.11687 0.12323 0.13039 0.13241 0.13423 0.13753 0.14029 0.15364 0.15880 0.16267 0.16922 0.17481 0.17773 0.18322 0.19211 0.19416 0.19837 0.20513 0.20750 0.21160 0.21830 0.21941 0.22187 0.22688 0.23303 0.23727 0.24170 0.24278 0.24681 0.25706 0.25887 0.26650 0.27003 0.27388 0.27939 0.28585 0.28801 0.29781 0.30477 0.30881 0.31604 0.32008 0.32418 0.32607 0.33429 0.35332 0.35729 0.36557 0.37744 0.39217 0.40376 0.41611 0.43292 0.43815 0.45329 0.47361 0.47651 0.48866 0.49109 0.49624 0.50357 0.50530 0.51709 0.53240 0.53744 0.54196 0.55067 0.56141 0.57094 0.57434 0.57980 0.58250 0.59495 0.60682 0.61196 0.62720 0.63015 0.63469 0.64787 0.66044 0.67345 0.68956 0.69109 0.74832 0.91825 0.93480 0.94170 0.94747 0.95380 0.95998 0.97178 0.97832 0.98550 0.98995 0.99962 1.00810 1.01374 1.02132 1.02773 1.03123 1.03923 1.03941 1.05626 1.06209 1.06908 1.07355 1.08585 1.09659 1.10728 1.12114 1.14155 1.15833 1.16725 1.21970 1.23304 1.23552 1.25341 1.26636 1.27358 1.28522 1.29027 1.29754 1.30799 1.31730 1.33903 1.35261 1.35859 1.36740 1.37348 1.37880 1.38716 1.39478 1.40083 1.40544 1.40679 1.41182 1.42941 1.45395 1.47090 1.48322 1.48949 1.49972 1.50472 1.53561 1.54511 1.55028 1.56124 1.56832 1.58540 1.59660 1.60075 1.61191 1.63840 1.65740 1.65984 1.67456 1.68035 1.70223 1.70399 1.71682 1.73086 1.74735 1.76610 1.77794 1.78461 1.81615 1.82122 1.84722 1.85288 1.90883 1.99921 2.00480 2.01909 2.02396 2.05963 2.08807 2.12370 2.15521 2.16860 2.20423 2.21573 2.24334 2.25578 2.26207 2.27235 2.30022 2.32523 2.34300 2.35732 2.37775 2.39614 2.42182 2.43835 2.44500 2.47873 2.48548 2.54271 2.61398 2.62577 2.63466 2.65013 2.67047 2.68460 2.69854 2.71855 2.74433 2.76223 2.77847 2.82082 2.82652 2.84641 2.98403 3.04458 3.05756 3.06532 3.09056 3.09800 3.10523 3.10989 3.11210 3.12488 3.12694 3.13629 3.14365 3.14445 3.15925 3.16528 3.21997 3.27317 3.28268 3.28945 3.29754 3.30047 3.32738 3.33762 3.34523 3.34890 3.36522 3.50055 3.53982 3.64691 3.67379 3.68538 3.68907 3.70601 3.71922 3.72507 3.77785 3.79844 3.80695 3.81627 3.82837 3.84361 3.85216 3.85890 3.87485 3.88699 3.88898 3.89737 3.91710 3.92103 3.92796 3.93427 3.94781 3.95376 3.96141 4.08267 4.21224 4.22894 4.35274 4.64533 4.67177 4.96415 4.97147 4.97441 4.97951 5.00113 5.02078 5.07493 5.14156 5.18889 5.30896 5.36063 5.37678 5.39896 5.40453 5.43460 5.46059 5.48643 5.54813 5.62164 5.62859 5.63560 5.63942 5.64732 5.66649 5.69914 5.74203 5.87640 6.33503 6.34203 6.40047 6.41905 6.45230 6.48057 6.57964 6.66943 6.70825 14.54735 49.87486 49.87803 49.88187 49.89912 49.90289 49.93045 49.93362 49.95174 49.96009 66.82370 66.84275 66.85957 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 0.784085 -0.345770 -0.317285 -0.385631 0.292786 0.393215 0.294682 0.545206 0.337312 0.380632 0.324399 0.318148 0.320057 0.349713 0.320325 0.237858 0.261304 0.373519 0.443360 0.437063 0.313256 0.290254 -0.785518 -0.712967 -0.624870 -0.688178 -0.631137 -0.551055 -0.605554 -0.690920 -0.678289 -0.00000 0.1992 -3.4487 -1.2495 3.6735 -62.2512 -91.7523 -85.3835 -2.3063 -1.4222 -5.1649 17.5445 -11.9566 -5.5879 -2.3063 -1.4222 -5.1649 -36.0407 -31.5649 -18.2272 8.7663 -63.3885 -31.6396 6.6120 -23.4517 7.6779 5.3359 -1339.6184 -1526.0458 -762.7022 -79.1086 70.2934 -14.4565 -44.5364 -38.8571 -19.5608 -522.1442 -497.7869 -342.5582 36.3461 -12.7785 20.6240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946706 RMSD=1.804e-09 Dipole=0.6081491,-1.3037538,-0.1384358 Quadrupole=-1.4411238,-10.5833606,12.0244844,2.4468965,-3.8920157,-1.2428189 PG=C01 [X(B1F3H18O9)] 0 0.9657077943 -1.2034767195 0.2785744392 0 0.6999938105 -2.088097155 1.3541446668 0 1.7073662647 -1.8967360839 -0.7168667754 0 -0.2616223558 -0.7863800722 -0.2991477009 0 2.5393592046 -0.2293642554 1.0738617397 0 -1.2294291913 2.0367321124 1.4531701493 0 1.3720241784 -1.1861965287 -2.3087978473 0 -1.4390907045 2.3047425471 -0.417966603 0 0.657564527 1.0057014397 1.9390075474 0 -2.4276504727 1.2843406499 0.8211829646 0 -0.4178292929 0.6797447802 2.9809699444 0 1.5963392537 -0.9090934706 -3.8256892602 0 1.5931711618 1.1375547124 -2.1316425659 0 1.6774762125 1.2419978986 -0.6021894919 0 -2.5469939685 -0.7296242224 1.8105031332 0 -1.9772290341 -0.7487342283 0.4051895933 0 -2.1078904415 -0.365447485 -2.6385750762 0 -0.6309028101 -0.1152550603 -3.034740738 0 0.0100382933 2.2612200187 -1.3908884511 0 -1.3186465795 1.6643700462 -2.0249560689 0 -1.2331817161 -1.6471558443 4.0029258913 0 -0.4696803709 -1.6483981443 2.6491697319 0 1.6687341483 -0.0092547146 0.7269055652 0 -1.9541888154 2.1521290899 0.7819128187 0 -0.0247354929 1.4244389409 2.4963881312 0 1.1542466288 -0.5737081609 -3.0393602858 0 1.5203705417 1.7798483874 -1.4056280115 0 -2.7477602166 -0.4378611794 0.9063072645 0 -1.5104220003 0.3096652745 -2.9760989872 0 -0.9934946717 2.4068950854 -1.440359956 0 -1.1275988851 -1.1608156583 3.1795582383 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:.9657,-1.2035,.2786;.7,-2.0881,1.3541;1.7074,-1.8967,-.7169;-.2616,-.7864,-.2991;2.5394,-.2294,1.0739;-1.2294,2.0367,1.4532;1.372,-1.1862,-2.3088;-1.4391,2.3047,-.418;.6576,1.0057,1.939;-2.4276,1.2843,.8212;-.4178,.6797,2.981;1.5963,-.9091,-3.8257;1.5932,1.1376,-2.1316;1.6775,1.242,-.6022;-2.547,-.7296,1.8105;-1.9772,-.7487,.4052;-2.1079,-.3654,-2.6386;-.6309,-.1153,-3.0347;.01,2.2612,-1.3909;-1.3186,1.6644,-2.025;-1.2332,-1.6472,4.0029;-.4697,-1.6484,2.6492;1.6687,-.0093,.7269;-1.9542,2.1521,.7819;-.0247,1.4244,2.4964;1.1542,-.5737,-3.0394;1.5204,1.7798,-1.4056;-2.7478,-.4379,.9063;-1.5104,.3097,-2.9761;-.9935,2.4069,-1.4404;-1.1276,-1.1608,3.1796; 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/ CONF61 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 1117.4363396086 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) -0.0357393383 0.000000 1.417748 0.000000 1.421819 2.310954 0.000000 1.419180 2.313558 2.298760 0.000000 2.014387 2.629964 2.584386 3.168741 0.000000 4.086227 4.554854 5.367122 3.460814 4.413936 0.000000 2.619139 3.831736 1.775265 2.620563 3.704131 5.595287 0.000000 4.309968 5.197413 5.257562 3.309923 4.947253 1.901826 4.864593 0.000000 2.780730 3.148881 4.071842 3.010947 2.411434 2.204497 4.833086 3.411568 0.000000 4.242469 4.630285 5.439045 3.199172 5.198686 1.549592 5.507982 1.885196 3.293285 0.000000 3.572624 3.399564 4.982841 3.596261 3.634351 2.198700 5.887865 3.903378 1.532451 3.011577 0.000000 4.162852 5.387408 3.263823 3.987929 5.035565 6.673021 1.558224 5.581680 6.146500 6.526643 7.274056 0.000000 3.418082 4.832526 3.349858 3.240343 3.610955 4.650427 2.340963 3.673367 4.178868 4.990765 5.512941 2.656798 0.000000 2.694941 3.983999 3.140970 2.822455 2.391003 3.647767 2.983612 3.297932 2.748406 4.345095 4.188731 3.876174 1.535331 0.000000 3.861401 3.549175 5.084224 3.110751 5.163709 3.084865 5.704016 3.924399 3.646514 2.247010 2.808853 6.997577 6.013970 5.249241 0.000000 2.980554 3.140371 4.019100 1.854943 4.595262 3.068597 4.332966 3.207943 3.517496 2.123517 3.332705 5.540437 4.768790 4.281903 1.516543 0.000000 4.319613 5.176248 4.538060 3.009786 5.949591 4.825406 3.590569 3.536709 5.521055 3.846293 5.960539 3.927609 4.026643 4.589090 4.485503 3.070584 0.000000 3.835551 4.992565 3.743490 2.840818 5.190780 5.013046 2.384455 3.654732 5.258789 4.478316 6.071754 2.493268 2.707697 3.617742 5.246451 3.747934 1.549528 0.000000 3.962895 5.189201 4.541346 3.248625 4.321512 3.110521 3.818670 1.745980 3.617157 3.433639 4.668756 4.300639 2.077896 2.107418 5.072718 4.029262 3.597461 2.959846 0.000000 4.330020 5.438220 4.852765 3.178347 5.298406 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5.644127 3.356903 0.975473 2.932565 0.971551 6.931228 4.911068 3.540055 3.387066 3.592774 5.823322 5.773342 3.976472 4.708962 3.628318 3.108641 2.838025 2.681744 0.000000 3.382432 4.669326 2.729527 3.091711 4.353815 5.716567 0.977901 4.677882 5.246463 5.584454 6.347200 0.962415 1.986209 3.083887 6.102841 4.658508 3.293257 1.843084 3.473254 3.486146 7.513049 6.012609 3.842924 5.629804 6.002258 0.000000 3.470507 4.821863 3.745215 3.314412 3.350096 3.974936 3.104053 3.163764 3.539820 4.559724 4.920273 3.618408 0.972079 0.979530 5.760591 4.680384 4.391666 3.297484 1.585257 2.908079 6.969854 5.670499 2.787580 4.122680 4.211817 2.888314 0.000000 3.843184 3.848486 4.960964 2.784864 5.293881 2.954319 5.279160 3.314844 3.840128 1.753766 3.313887 6.440889 5.527636 4.967918 0.971083 0.970299 3.602897 4.485200 4.490835 3.879954 3.653134 3.113297 4.440868 2.711693 3.662155 5.550892 5.336686 0.000000 4.360472 5.420905 4.508492 3.150696 5.752692 4.762367 3.315326 3.244913 5.416909 4.026245 6.067733 3.443710 3.321265 4.082571 5.006612 3.573686 0.962636 0.978545 2.938241 1.666336 7.253468 6.046553 4.890909 4.208831 5.779109 2.807990 3.716655 4.142811 0.000000 4.452864 5.557168 5.132186 3.469151 5.074666 2.926637 4.388641 1.119946 4.013660 2.903706 4.781485 4.836612 2.963096 3.032095 4.776947 3.785734 3.219236 3.005788 1.015257 0.999410 6.791328 5.783082 4.197890 2.434407 4.171534 4.006693 2.591122 4.083740 2.650298 0.000000 3.577633 2.744464 4.874498 3.604374 4.329912 3.635257 6.030822 5.004928 3.069132 3.637425 1.982643 7.520419 6.394838 5.286168 2.018643 2.930666 5.953508 6.321188 5.821815 5.924959 0.962086 0.975656 3.893723 4.172236 2.892502 6.650298 6.056664 2.883619 6.340425 5.838680 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:-.2123,-1.6591,.0073;-1.4467,-2.1861,-.4495;.8148,-2.6114,-.2368;.0953,-.4836,-.7261;-.4189,-2.0697,1.9685;-1.3726,2.1304,1.0029;2.3624,-1.7707,-.4595;.4029,2.5794,.49;-1.5235,.063,1.7531;-1.1918,2.4369,-.5052;-2.8415,.4974,1.1031;3.9109,-1.6321,-.565;2.6189,-.2385,1.2917;1.1971,-.3104,1.8667;-2.4865,.9921,-1.639;-1.0043,.6725,-1.672;1.9286,1.221,-2.3971;2.7196,.4191,-1.333;1.6907,1.6166,1.1706;1.8652,2.1255,-.3241;-4.3929,-.7025,-.7071;-2.9082,-1.1442,-.5802;-.2727,-1.2949,1.4163;-.8967,2.7486,.3861;-2.1612,.8006,1.727;3.1021,-1.1325,-.4148;2.0097,.2363,1.882;-1.6278,1.3951,-1.847;2.509,1.3253,-1.6363;1.5075,2.4103,.5646;-3.5031,-.3714,-.5517; 0.5478175 0.4483778 0.3460552 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= 1.83D-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 -1012.99467061842 -1012.99467062 1 1.009877501201e+03 -4.636506716043e+03 1.496233943954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.784085 -0.345770 -0.317285 -0.385631 0.292786 0.393215 0.294682 0.545206 0.337312 0.380632 0.324399 0.318148 0.320057 0.349713 0.320325 0.237858 0.261304 0.373519 0.443360 0.437063 0.313256 0.290254 -0.785518 -0.712967 -0.624870 -0.688178 -0.631137 -0.551055 -0.605554 -0.690920 -0.678289 -0.00000 0.1992 -3.4487 -1.2495 3.6735 -62.2512 -91.7523 -85.3835 -2.3063 -1.4222 -5.1649 17.5445 -11.9566 -5.5879 -2.3063 -1.4222 -5.1649 -36.0407 -31.5649 -18.2272 8.7663 -63.3885 -31.6396 6.6120 -23.4517 7.6779 5.3359 -1339.6184 -1526.0458 -762.7022 -79.1086 70.2934 -14.4565 -44.5364 -38.8571 -19.5608 -522.1442 -497.7869 -342.5582 36.3461 -12.7785 20.6240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946706 RMSD=1.804e-09 Dipole=0.6081491,-1.3037538,-0.1384358 Quadrupole=-1.4411238,-10.5833606,12.0244844,2.4468965,-3.8920157,-1.2428189 PG=C01 [X(B1F3H18O9)] 0 0.9657077943 -1.2034767195 0.2785744392 0 0.6999938105 -2.088097155 1.3541446668 0 1.7073662647 -1.8967360839 -0.7168667754 0 -0.2616223558 -0.7863800722 -0.2991477009 0 2.5393592046 -0.2293642554 1.0738617397 0 -1.2294291913 2.0367321124 1.4531701493 0 1.3720241784 -1.1861965287 -2.3087978473 0 -1.4390907045 2.3047425471 -0.417966603 0 0.657564527 1.0057014397 1.9390075474 0 -2.4276504727 1.2843406499 0.8211829646 0 -0.4178292929 0.6797447802 2.9809699444 0 1.5963392537 -0.9090934706 -3.8256892602 0 1.5931711618 1.1375547124 -2.1316425659 0 1.6774762125 1.2419978986 -0.6021894919 0 -2.5469939685 -0.7296242224 1.8105031332 0 -1.9772290341 -0.7487342283 0.4051895933 0 -2.1078904415 -0.365447485 -2.6385750762 0 -0.6309028101 -0.1152550603 -3.034740738 0 0.0100382933 2.2612200187 -1.3908884511 0 -1.3186465795 1.6643700462 -2.0249560689 0 -1.2331817161 -1.6471558443 4.0029258913 0 -0.4696803709 -1.6483981443 2.6491697319 0 1.6687341483 -0.0092547146 0.7269055652 0 -1.9541888154 2.1521290899 0.7819128187 0 -0.0247354929 1.4244389409 2.4963881312 0 1.1542466288 -0.5737081609 -3.0393602858 0 1.5203705417 1.7798483874 -1.4056280115 0 -2.7477602166 -0.4378611794 0.9063072645 0 -1.5104220003 0.3096652745 -2.9760989872 0 -0.9934946717 2.4068950854 -1.440359956 0 -1.1275988851 -1.1608156583 3.1795582383 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9657,-1.2035,.2786;.7,-2.0881,1.3541;1.7074,-1.8967,-.7169;-.2616,-.7864,-.2991;2.5394,-.2294,1.0739;-1.2294,2.0367,1.4532;1.372,-1.1862,-2.3088;-1.4391,2.3047,-.418;.6576,1.0057,1.939;-2.4276,1.2843,.8212;-.4178,.6797,2.981;1.5963,-.9091,-3.8257;1.5932,1.1376,-2.1316;1.6775,1.242,-.6022;-2.547,-.7296,1.8105;-1.9772,-.7487,.4052;-2.1079,-.3654,-2.6386;-.6309,-.1153,-3.0347;.01,2.2612,-1.3909;-1.3186,1.6644,-2.025;-1.2332,-1.6472,4.0029;-.4697,-1.6484,2.6492;1.6687,-.0093,.7269;-1.9542,2.1521,.7819;-.0247,1.4244,2.4964;1.1542,-.5737,-3.0394;1.5204,1.7798,-1.4056;-2.7478,-.4379,.9063;-1.5104,.3097,-2.9761;-.9935,2.4069,-1.4404;-1.1276,-1.1608,3.1796; 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/ CONF61 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 1117.4363396086 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) -0.0357393383 0.000000 1.417748 0.000000 1.421819 2.310954 0.000000 1.419180 2.313558 2.298760 0.000000 2.014387 2.629964 2.584386 3.168741 0.000000 4.086227 4.554854 5.367122 3.460814 4.413936 0.000000 2.619139 3.831736 1.775265 2.620563 3.704131 5.595287 0.000000 4.309968 5.197413 5.257562 3.309923 4.947253 1.901826 4.864593 0.000000 2.780730 3.148881 4.071842 3.010947 2.411434 2.204497 4.833086 3.411568 0.000000 4.242469 4.630285 5.439045 3.199172 5.198686 1.549592 5.507982 1.885196 3.293285 0.000000 3.572624 3.399564 4.982841 3.596261 3.634351 2.198700 5.887865 3.903378 1.532451 3.011577 0.000000 4.162852 5.387408 3.263823 3.987929 5.035565 6.673021 1.558224 5.581680 6.146500 6.526643 7.274056 0.000000 3.418082 4.832526 3.349858 3.240343 3.610955 4.650427 2.340963 3.673367 4.178868 4.990765 5.512941 2.656798 0.000000 2.694941 3.983999 3.140970 2.822455 2.391003 3.647767 2.983612 3.297932 2.748406 4.345095 4.188731 3.876174 1.535331 0.000000 3.861401 3.549175 5.084224 3.110751 5.163709 3.084865 5.704016 3.924399 3.646514 2.247010 2.808853 6.997577 6.013970 5.249241 0.000000 2.980554 3.140371 4.019100 1.854943 4.595262 3.068597 4.332966 3.207943 3.517496 2.123517 3.332705 5.540437 4.768790 4.281903 1.516543 0.000000 4.319613 5.176248 4.538060 3.009786 5.949591 4.825406 3.590569 3.536709 5.521055 3.846293 5.960539 3.927609 4.026643 4.589090 4.485503 3.070584 0.000000 3.835551 4.992565 3.743490 2.840818 5.190780 5.013046 2.384455 3.654732 5.258789 4.478316 6.071754 2.493268 2.707697 3.617742 5.246451 3.747934 1.549528 0.000000 3.962895 5.189201 4.541346 3.248625 4.321512 3.110521 3.818670 1.745980 3.617157 3.433639 4.668756 4.300639 2.077896 2.107418 5.072718 4.029262 3.597461 2.959846 0.000000 4.330020 5.438220 4.852765 3.178347 5.298406 3.499139 3.930141 1.734070 4.477975 3.078119 5.180758 4.285148 2.961013 3.343563 4.685167 3.487465 2.262652 2.158639 1.588608 0.000000 4.347730 3.308722 5.566467 4.493629 4.982130 4.480212 6.843788 5.933312 3.856466 4.488197 2.669019 8.356922 7.305875 6.166541 2.715637 3.782126 6.820369 7.227601 6.776004 6.878144 0.000000 2.806780 1.799601 4.016392 3.078789 3.680974 3.948141 5.309138 5.096509 2.969723 3.971919 2.352239 6.836579 5.905341 4.851392 2.421309 2.849131 5.682424 5.889258 5.642456 5.791600 1.554217 0.000000 1.456507 2.377703 2.376669 2.320126 0.962712 3.621170 3.269361 4.040284 1.876644 4.296818 3.147900 4.641236 3.080938 1.825432 4.411970 3.734083 5.071117 4.410164 3.520139 4.392972 4.672916 3.309790 0.000000 4.476521 5.035043 5.660975 3.559257 5.093988 0.994575 5.635655 1.314659 3.078055 0.989325 3.060093 6.573228 4.701269 3.991625 3.116716 2.925314 4.249889 4.632382 2.931067 2.918961 5.032826 4.487140 4.219026 0.000000 3.578494 3.764022 4.935118 3.571954 3.366486 1.707189 5.644127 3.356903 0.975473 2.932565 0.971551 6.931228 4.911068 3.540055 3.387066 3.592774 5.823322 5.773342 3.976472 4.708962 3.628318 3.108641 2.838025 2.681744 0.000000 3.382432 4.669326 2.729527 3.091711 4.353815 5.716567 0.977901 4.677882 5.246463 5.584454 6.347200 0.962415 1.986209 3.083887 6.102841 4.658508 3.293257 1.843084 3.473254 3.486146 7.513049 6.012609 3.842924 5.629804 6.002258 0.000000 3.470507 4.821863 3.745215 3.314412 3.350096 3.974936 3.104053 3.163764 3.539820 4.559724 4.920273 3.618408 0.972079 0.979530 5.760591 4.680384 4.391666 3.297484 1.585257 2.908079 6.969854 5.670499 2.787580 4.122680 4.211817 2.888314 0.000000 3.843184 3.848486 4.960964 2.784864 5.293881 2.954319 5.279160 3.314844 3.840128 1.753766 3.313887 6.440889 5.527636 4.967918 0.971083 0.970299 3.602897 4.485200 4.490835 3.879954 3.653134 3.113297 4.440868 2.711693 3.662155 5.550892 5.336686 0.000000 4.360472 5.420905 4.508492 3.150696 5.752692 4.762367 3.315326 3.244913 5.416909 4.026245 6.067733 3.443710 3.321265 4.082571 5.006612 3.573686 0.962636 0.978545 2.938241 1.666336 7.253468 6.046553 4.890909 4.208831 5.779109 2.807990 3.716655 4.142811 0.000000 4.452864 5.557168 5.132186 3.469151 5.074666 2.926637 4.388641 1.119946 4.013660 2.903706 4.781485 4.836612 2.963096 3.032095 4.776947 3.785734 3.219236 3.005788 1.015257 0.999410 6.791328 5.783082 4.197890 2.434407 4.171534 4.006693 2.591122 4.083740 2.650298 0.000000 3.577633 2.744464 4.874498 3.604374 4.329912 3.635257 6.030822 5.004928 3.069132 3.637425 1.982643 7.520419 6.394838 5.286168 2.018643 2.930666 5.953508 6.321188 5.821815 5.924959 0.962086 0.975656 3.893723 4.172236 2.892502 6.650298 6.056664 2.883619 6.340425 5.838680 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:-.2123,-1.6591,.0073;-1.4467,-2.1861,-.4495;.8148,-2.6114,-.2368;.0953,-.4836,-.7261;-.4189,-2.0697,1.9685;-1.3726,2.1304,1.0029;2.3624,-1.7707,-.4595;.4029,2.5794,.49;-1.5235,.063,1.7531;-1.1918,2.4369,-.5052;-2.8415,.4974,1.1031;3.9109,-1.6321,-.565;2.6189,-.2385,1.2917;1.1971,-.3104,1.8667;-2.4865,.9921,-1.639;-1.0043,.6725,-1.672;1.9286,1.221,-2.3971;2.7196,.4191,-1.333;1.6907,1.6166,1.1706;1.8652,2.1255,-.3241;-4.3929,-.7025,-.7071;-2.9082,-1.1442,-.5802;-.2727,-1.2949,1.4163;-.8967,2.7486,.3861;-2.1612,.8006,1.727;3.1021,-1.1325,-.4148;2.0097,.2363,1.882;-1.6278,1.3951,-1.847;2.509,1.3253,-1.6363;1.5075,2.4103,.5646;-3.5031,-.3714,-.5517; 0.5478175 0.4483778 0.3460552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.17D-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 -1013.00182367358 -1013.04465001764 -0.042826344066 -1013.04487477406 -0.000224756416 -1013.04521538567 -0.000340611611 -1013.04523496551 -0.000019579845 -1013.04523650071 -0.000001535196 -1013.04523663936 -0.000000138653 -1013.04523665776 -0.000000018398 -1013.04523665786 -0.000000000099 -1013.04523666 9 1.009727332855e+03 -4.636815938269e+03 1.496642768486e+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. PT2951.100S Wed Mar 13 10:12:39 2024 -24.65421 -24.65280 -24.65227 -19.17216 -19.16686 -19.15697 -19.15233 -19.14103 -19.13871 -19.13850 -19.13054 -19.12446 -6.85792 -1.20699 -1.16459 -1.16354 -1.07916 -1.05520 -1.04547 -1.03904 -1.03509 -1.03025 -1.02054 -1.01541 -1.00752 -0.58998 -0.58151 -0.57999 -0.57399 -0.57164 -0.56292 -0.55078 -0.54493 -0.54019 -0.53442 -0.52842 -0.51182 -0.50364 -0.46017 -0.45324 -0.44119 -0.43482 -0.43168 -0.42790 -0.42242 -0.41731 -0.41192 -0.40654 -0.40278 -0.39408 -0.38621 -0.38118 -0.37053 -0.36144 -0.35028 -0.34730 -0.34329 -0.33705 -0.33442 -0.32543 -0.32125 -0.02457 -0.00755 0.00418 0.02181 0.03443 0.05867 0.06799 0.07283 0.07415 0.08195 0.09613 0.10631 0.11582 0.12276 0.12884 0.13143 0.13303 0.13551 0.13975 0.15159 0.15688 0.15931 0.16795 0.17173 0.17512 0.17914 0.18908 0.19141 0.19497 0.20141 0.20544 0.20704 0.21547 0.21756 0.21887 0.22182 0.22807 0.22951 0.23598 0.24036 0.24188 0.24722 0.25657 0.25955 0.26305 0.26984 0.27450 0.27740 0.28192 0.28749 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1.24883 1.25696 1.26647 1.27234 1.27798 1.28858 1.29787 1.30941 1.31450 1.32294 1.33460 1.33533 1.34761 1.35317 1.35939 1.36483 1.37110 1.37877 1.38467 1.39782 1.40549 1.40709 1.42626 1.42952 1.44650 1.45510 1.45774 1.47008 1.47209 1.48050 1.49193 1.50633 1.51202 1.52094 1.53252 1.53696 1.54467 1.54970 1.55615 1.57578 1.58580 1.59422 1.60202 1.61082 1.61547 1.62726 1.62877 1.63888 1.65291 1.67030 1.67300 1.69990 1.72011 1.73055 1.74043 1.74921 1.76023 1.77981 1.79481 1.81152 1.83011 1.86765 1.87273 1.88886 1.90592 1.91411 1.92144 1.94380 1.94534 1.96851 1.98647 1.99736 2.00097 2.01933 2.03505 2.06342 2.07726 2.13260 2.14501 2.16368 2.17361 2.19963 2.20905 2.22137 2.24552 2.25094 2.26586 2.29331 2.32832 2.33145 2.36441 2.37767 2.43088 2.53136 2.57236 2.62048 2.66196 2.67710 2.69693 2.72638 2.73562 2.74585 2.75590 2.78111 2.79066 2.79614 2.80947 2.81798 2.83618 2.84661 2.85430 2.86924 2.91447 2.98484 3.00226 3.01674 3.02889 3.06149 3.07248 3.13009 3.14982 3.17053 3.17375 3.19187 3.20196 3.21750 3.23393 3.25496 3.26101 3.26672 3.30306 3.30728 3.31387 3.33487 3.33833 3.34704 3.35132 3.36780 3.38093 3.38469 3.39397 3.40766 3.42362 3.43144 3.43836 3.44052 3.45301 3.45618 3.46603 3.47108 3.47712 3.49456 3.50329 3.51772 3.52343 3.53334 3.54145 3.54559 3.56107 3.58202 3.60429 3.61639 3.62462 3.64168 3.76567 3.77988 3.78837 3.82477 3.89424 3.92763 3.94601 3.95964 3.99105 4.01241 4.01890 4.02134 4.02731 4.05702 4.07030 4.07261 4.09629 4.10651 4.12883 4.13090 4.15687 4.16890 4.18288 4.19821 4.21486 4.21817 4.26362 4.28481 4.29816 4.30229 4.31149 4.32155 4.34717 4.36793 4.37442 4.38546 4.39428 4.40866 4.49314 4.61865 4.62102 4.62473 4.66583 4.67105 4.68176 4.69888 4.71704 4.72565 4.73048 4.74779 4.75195 4.76183 4.76659 4.77291 4.78036 4.80960 4.81518 4.82806 4.84241 4.85844 4.86860 4.89654 4.91278 4.93121 4.94034 4.95864 4.97153 4.98084 5.00088 5.01389 5.02285 5.03250 5.04499 5.04757 5.06358 5.07118 5.08154 5.08974 5.09588 5.11977 5.13413 5.13860 5.14474 5.18400 5.18775 5.20683 5.21493 5.22008 5.23075 5.24661 5.25990 5.27425 5.28241 5.29270 5.29628 5.30011 5.30627 5.32625 5.33372 5.33905 5.34053 5.35768 5.37325 5.39034 5.39879 5.40799 5.41873 5.42194 5.43556 5.44281 5.44662 5.45269 5.48039 5.48229 5.48634 5.50049 5.51668 5.52065 5.52281 5.54937 5.55397 5.56801 5.58237 5.58490 5.59084 5.59587 5.60468 5.61190 5.62263 5.63244 5.66476 5.67629 5.69269 5.71260 5.73654 5.74085 5.75058 5.75960 5.77455 5.79807 5.82523 5.83744 5.85224 5.87800 5.91201 5.92416 5.97797 6.10071 6.43609 6.49984 6.51536 6.53829 6.59797 6.62155 6.64398 6.64730 6.65077 6.66156 6.68215 6.70385 6.71488 6.77174 6.82844 6.83302 6.85718 6.86613 6.87100 6.90846 6.93249 6.95177 6.98904 6.99184 6.99651 7.00115 7.01603 7.02250 7.03125 7.03610 7.05138 7.05743 7.05846 7.08479 7.10317 7.11761 7.12940 7.14620 7.16840 7.26403 7.34843 7.37616 7.38910 7.45121 7.46066 7.66055 8.05083 8.09428 14.33512 14.34214 14.35700 14.37423 14.37571 14.38350 14.38660 14.39027 14.39487 14.40382 14.41176 14.41329 14.41509 14.41927 14.42476 14.43588 14.44394 14.44531 14.45608 14.46038 14.46838 14.47220 14.47502 14.48161 14.51517 14.53242 14.58390 14.62247 14.65044 14.66166 14.66399 14.66719 14.67504 14.68118 14.69342 14.78189 14.93837 14.98419 15.02370 15.03897 15.04938 15.05318 15.07183 15.08982 15.10198 16.03602 19.34475 19.36544 19.36951 19.38816 19.39852 19.40634 19.43334 19.44905 19.46532 19.48800 19.53774 19.59217 19.60040 19.63593 19.65829 49.98897 50.00069 50.02532 50.03362 50.04668 50.05361 50.06152 50.07203 50.16748 66.99503 67.05996 67.07254 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 1.052293 -0.415388 -0.438447 -0.317497 0.252330 0.410190 0.325822 0.689107 0.383469 0.383017 0.287024 0.276501 0.290332 0.408976 0.286663 0.279572 0.225980 0.392290 0.505569 0.482372 0.274494 0.332919 -0.969248 -0.779280 -0.646678 -0.638162 -0.680502 -0.588207 -0.608046 -0.842647 -0.614816 -0.00000 0.3386 -2.9528 -1.1276 3.1789 -61.9614 -90.1680 -84.4353 -2.1465 -1.3702 -4.9963 16.8935 -11.3131 -5.5804 -2.1465 -1.3702 -4.9963 -33.1818 -27.9807 -16.9143 8.7793 -59.0197 -30.5131 6.5217 -21.3061 7.3948 5.1135 -1338.9821 -1503.2473 -755.0054 -76.8119 67.6518 -12.2661 -42.0882 -36.9276 -19.6108 -518.5700 -493.0489 -338.6626 34.9958 -12.7761 19.9273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0452367 RMSD=9.327e-09 Dipole=0.5218034,-1.120912,-0.1882558 Quadrupole=-1.3916026,-10.1816128,11.5732155,2.2175671,-3.7318801,-1.2736394 PG=C01 [X(B1F3H18O9)] 0 0.9657077943 -1.2034767195 0.2785744392 0 0.6999938105 -2.088097155 1.3541446668 0 1.7073662647 -1.8967360839 -0.7168667754 0 -0.2616223558 -0.7863800722 -0.2991477009 0 2.5393592046 -0.2293642554 1.0738617397 0 -1.2294291913 2.0367321124 1.4531701493 0 1.3720241784 -1.1861965287 -2.3087978473 0 -1.4390907045 2.3047425471 -0.417966603 0 0.657564527 1.0057014397 1.9390075474 0 -2.4276504727 1.2843406499 0.8211829646 0 -0.4178292929 0.6797447802 2.9809699444 0 1.5963392537 -0.9090934706 -3.8256892602 0 1.5931711618 1.1375547124 -2.1316425659 0 1.6774762125 1.2419978986 -0.6021894919 0 -2.5469939685 -0.7296242224 1.8105031332 0 -1.9772290341 -0.7487342283 0.4051895933 0 -2.1078904415 -0.365447485 -2.6385750762 0 -0.6309028101 -0.1152550603 -3.034740738 0 0.0100382933 2.2612200187 -1.3908884511 0 -1.3186465795 1.6643700462 -2.0249560689 0 -1.2331817161 -1.6471558443 4.0029258913 0 -0.4696803709 -1.6483981443 2.6491697319 0 1.6687341483 -0.0092547146 0.7269055652 0 -1.9541888154 2.1521290899 0.7819128187 0 -0.0247354929 1.4244389409 2.4963881312 0 1.1542466288 -0.5737081609 -3.0393602858 0 1.5203705417 1.7798483874 -1.4056280115 0 -2.7477602166 -0.4378611794 0.9063072645 0 -1.5104220003 0.3096652745 -2.9760989872 0 -0.9934946717 2.4068950854 -1.440359956 0 -1.1275988851 -1.1608156583 3.1795582383