Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 9Agua-BF3 CONF179 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9438,-1.4896,-.6217;.6586,-1.2026,.7349;2.0145,-.672,-1.0268;1.2253,-2.8175,-.7742;-.224,-1.1384,-1.4813;-.6016,-.1424,-1.4215;-.9998,-1.7965,-1.3985;.9354,3.1781,-2.4032;3.6883,1.8967,-.2247;1.9755,1.5635,1.6332;-2.167,-2.7142,-1.028;-2.3554,-2.4275,-.0994;-1.1669,1.1138,-1.3049;-.5285,1.8625,-1.3631;-1.8581,-3.622,-.9748;-1.6556,1.1894,-.4593;2.7403,1.7665,-.1577;2.5588,.8644,-.4804;.6725,3.0656,-1.488;1.4652,2.7519,-1.0186;1.481,1.153,2.358;1.303,.2622,2.0365;-.916,2.2006,2.8353;-1.0768,2.039,3.7663;.0048,1.8828,2.6619;-2.2994,-1.7082,1.4432;-1.3568,-1.7363,1.6327;-2.4958,-.7586,1.3494;-2.4937,1.084,1.094;-3.3336,1.5475,1.0815;-1.9288,1.527,1.7887; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212089/Gau-857.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212089/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF179 #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 9Agua-BF3 CONF179 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4157 1.4067 1.3659 1.492 1.7191 1.0668 1.0207 1.3825 1.5303 0.9588 0.9593 0.9687 0.9898 0.9604 1.703 0.9857 0.9795 1.7045 1.7682 0.9752 1.827 0.9733 0.9636 1.6745 0.9585 0.9894 1.6046 0.9618 0.9742 1.8602 0.9594 0.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 26 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 108.1446 110.22 110.287 112.0858 107.0387 109.0149 131.9801 117.678 113.3557 109.1707 101.4574 109.565 106.4402 164.9636 114.8569 110.2974 108.3914 106.6442 125.707 102.3021 110.2378 105.9544 108.1165 103.6742 113.6477 107.4957 105.7952 117.1847 109.7713 101.4412 108.5315 104.1801 100.3787 112.0013 108.4489 118.6437 110.1508 106.8517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 13 3 17 21 26 23 5 5 13 13 3 17 21 26 23 6 7 14 16 18 20 25 28 31 6 7 14 16 18 20 25 28 31 13 11 19 29 17 19 23 29 29 13 11 19 29 17 19 23 29 29 9 24 3 2 8 5 5 1 1 9 24 3 2 8 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7863 175.6111 173.4631 175.4227 165.9045 175.4713 168.8478 175.5177 182.4133 182.7615 178.7792 184.6507 173.4366 178.6377 174.1343 184.2651 181.4837 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 26 26 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -26.8386 -148.5397 91.9808 55.0907 -73.9897 -62.3313 168.5883 176.2313 47.1509 149.5287 -76.539 66.5261 -44.2689 -62.9639 -173.7588 49.9786 -72.9508 179.6946 56.7652 -9.3953 105.1906 -37.5175 71.839 75.9138 -38.5482 -160.9725 84.5655 -15.3932 -141.4385 99.0931 -140.7509 93.2037 -26.2647 41.3775 156.2309 -77.8785 36.9749 -152.2951 82.6777 94.332 -30.6952 -163.8052 -56.3396 75.2706 -43.7076 63.758 -164.6319 -32.5137 89.9528 -144.9401 71.8765 -165.6571 -40.55 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1081.4813900104 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= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00220 0.00298 0.00303 0.00381 0.00384 0.00487 0.00621 0.00854 0.00965 0.01226 0.01318 0.01468 0.01583 0.01919 0.02000 0.02121 0.02221 0.02341 0.02509 0.02676 0.03187 0.03446 0.03660 0.03931 0.04128 0.04285 0.04642 0.04941 0.05192 0.05348 0.05546 0.05678 0.05918 0.06098 0.06471 0.06933 0.07117 0.07393 0.07734 0.07969 0.08402 0.08544 0.08636 0.09172 0.09524 0.09727 0.10248 0.10730 0.11351 0.11907 0.12344 0.12768 0.13283 0.13712 0.14898 0.15793 0.16961 0.17638 0.18851 0.19746 0.23305 0.24411 0.32039 0.35499 0.41333 0.41993 0.45114 0.47889 0.48361 0.49384 0.50606 0.50818 0.51441 0.51654 0.52063 0.53182 0.54610 0.55169 0.55352 0.55511 0.55692 0.55742 0.56183 0.61548 3.60161 6.50293 -1.85165895e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.71258 2.66608 2.58585 2.83422 3.28211 1.97415 1.91634 2.74662 2.97028 1.81666 1.81834 1.83438 1.87169 1.81838 3.25354 1.85683 1.84988 3.29697 3.41350 1.84677 3.45073 1.84484 1.83302 3.21025 1.81666 1.86998 3.13731 1.82966 1.84375 3.53886 1.81841 1.88072 1.88430 1.93056 1.89786 1.97603 1.87334 1.89960 2.39674 2.01720 1.97022 1.90302 1.74952 2.03699 1.87174 2.81268 2.03440 1.99147 1.88784 1.86424 2.23023 1.85930 2.09874 1.86447 1.93641 1.81840 2.10602 1.93675 1.85560 2.14242 1.89591 1.78204 1.97796 1.82227 1.65613 2.01573 1.88208 2.12560 1.90009 1.86754 3.18050 2.94554 3.04507 3.02821 3.03608 2.88634 3.02474 2.89851 2.98054 3.17007 3.14245 3.15439 3.21394 2.90862 3.00972 3.04633 3.18665 3.18867 -0.48160 -2.62495 1.56155 0.87454 -1.33291 -1.15971 2.91602 2.97884 0.77139 2.60913 -1.19928 1.09277 -0.88951 -1.09875 -3.08104 0.93509 -1.28826 -3.12268 0.93716 0.01292 2.14743 -0.65064 1.29877 1.66443 -0.50702 -2.37775 1.73399 -0.16187 -2.39362 1.77091 -2.43500 1.61643 -0.50222 0.52266 2.80828 -1.71409 0.57154 -2.40875 1.57935 1.76830 -0.52678 -2.81417 -1.08350 1.29180 -0.66606 1.06461 -2.84327 -0.74637 1.40309 -2.64993 1.09802 -3.03569 -0.80553 0.00010 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00000 0.00002 0.00002 -0.00000 0.00004 -0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00004 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00002 0.00010 0.00001 -0.00001 0.00001 -0.00006 0.00003 0.00004 -0.00000 0.00008 -0.00007 0.00004 -0.00004 -0.00005 0.00001 -0.00002 -0.00000 0.00008 0.00003 0.00026 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00005 -0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00008 -0.00001 0.00002 0.00007 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00007 0.00004 -0.00001 -0.00003 -0.00005 0.00001 -0.00000 -0.00002 0.00006 0.00011 0.00003 -0.00027 0.00063 0.00003 -0.00001 -0.00001 0.00012 -0.00001 -0.00002 -0.00003 -0.00008 -0.00000 0.00040 -0.00001 -0.00005 -0.00039 0.00013 -0.00005 -0.00002 -0.00002 0.00001 0.00023 -0.00000 -0.00004 -0.00038 -0.00002 -0.00002 0.00023 0.00000 0.00003 -0.00011 -0.00008 0.00012 -0.00002 0.00006 0.00004 0.00049 0.00001 -0.00013 -0.00011 0.00018 -0.00004 -0.00008 0.00013 -0.00006 -0.00017 0.00028 0.00013 -0.00019 0.00057 -0.00013 0.00000 0.00008 0.00007 0.00034 0.00011 0.00015 0.00004 -0.00021 0.00006 -0.00042 -0.00005 0.00031 -0.00023 -0.00017 -0.00028 0.00036 0.00004 0.00009 -0.00020 -0.00019 0.00004 -0.00063 0.00001 -0.00052 0.00002 -0.00004 -0.00029 0.00001 -0.00029 0.00017 -0.00062 0.00015 -0.00007 -0.00024 -0.00007 -0.00089 -0.00070 -0.00078 -0.00041 -0.00015 -0.00038 -0.00011 -0.00041 -0.00014 0.00056 0.00100 -0.00024 -0.00022 -0.00002 -0.00001 0.00071 0.00042 0.00055 0.00026 -0.00055 -0.00054 0.00072 0.00053 -0.00056 -0.00043 -0.00055 -0.00042 0.00005 0.00032 0.00053 -0.00002 0.00025 0.00045 0.00139 0.00121 0.00061 0.00042 0.00026 0.00034 -0.00006 0.00002 -0.00010 0.00028 0.00024 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0.00035 0.00028 0.00006 0.00023 0.00015 0.00031 -0.00006 0.00000 -0.00001 -0.00009 -0.00003 -0.00004 0.00010 -0.00013 0.00007 -0.00017 0.00001 0.00004 -0.00019 -0.00016 0.00013 0.00016 0.00016 0.00007 0.00010 0.00010 -0.00007 0.00001 -0.00002 -0.00014 -0.00007 -0.00010 0.00018 0.00009 0.00002 -0.00023 0.00062 0.00005 0.00001 -0.00008 0.00000 0.00001 -0.00000 -0.00001 -0.00005 0.00001 0.00031 0.00003 -0.00002 -0.00046 0.00016 -0.00004 -0.00016 0.00001 0.00002 0.00013 0.00000 -0.00003 -0.00030 0.00000 -0.00000 0.00010 0.00001 0.00004 -0.00007 -0.00007 0.00003 -0.00001 0.00006 0.00008 0.00048 0.00007 -0.00004 -0.00008 0.00009 -0.00009 -0.00006 0.00008 -0.00002 -0.00007 0.00015 0.00008 -0.00024 0.00065 -0.00029 0.00001 0.00002 0.00010 0.00044 0.00017 0.00012 0.00011 -0.00032 0.00001 -0.00055 -0.00004 0.00032 -0.00020 -0.00024 -0.00033 0.00043 0.00004 0.00015 -0.00004 -0.00007 -0.00003 -0.00055 -0.00007 -0.00048 0.00009 0.00005 -0.00012 0.00002 -0.00031 0.00031 -0.00055 -0.00006 -0.00018 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1.88185 2.12527 1.90052 1.86758 3.18066 2.94550 3.04500 3.02818 3.03553 2.88626 3.02426 2.89860 2.98060 3.16995 3.14247 3.15407 3.21425 2.90807 3.00966 3.04616 3.18659 3.18868 -0.48259 -2.62579 1.56059 0.87439 -1.33297 -1.15983 2.91600 2.97867 0.77131 2.60973 -1.19826 1.09266 -0.88958 -1.09886 -3.08110 0.93562 -1.28792 -3.12219 0.93745 0.01209 2.14652 -0.64957 1.29958 1.66393 -0.50723 -2.37815 1.73388 -0.16189 -2.39330 1.77143 -2.43512 1.61665 -0.50181 0.52415 2.80936 -1.71341 0.57180 -2.40848 1.57972 1.76806 -0.52692 -2.81414 -1.08306 1.29221 -0.66609 1.06498 -2.84294 -0.74648 1.40283 -2.64996 1.09780 -3.03607 -0.80567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000038 0.001510 0.000637 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.139863e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4354 1.4108 1.3684 1.4998 1.7368 1.0447 1.0141 1.4534 1.5718 0.9613 0.9622 0.9707 0.9905 0.9622 1.7217 0.9826 0.9789 1.7447 1.8063 0.9773 1.8261 0.9762 0.97 1.6988 0.9613 0.9896 1.6602 0.9682 0.9757 1.8727 0.9623 0.9952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 26 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 107.9627 110.6131 108.7396 113.2179 107.3343 108.8391 137.3231 115.5769 112.8854 109.035 100.2402 116.711 107.2426 161.155 116.5627 114.1027 108.1651 106.8133 127.783 106.5298 120.249 106.8262 110.9483 104.1864 120.6658 110.9675 106.318 122.7517 108.6279 102.1036 113.329 104.4083 94.8895 115.493 107.8355 121.7877 108.8674 107.002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 13 13 3 17 21 26 23 5 5 13 13 3 17 21 26 6 7 14 16 18 20 25 28 31 6 7 14 16 18 20 25 28 13 11 19 29 17 19 23 29 29 13 11 19 29 17 19 23 29 9 24 3 2 8 5 5 1 1 9 24 3 2 8 5 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.2293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 168.7668 174.4698 173.5039 173.9547 165.3748 173.3046 166.0726 170.7725 181.6315 180.0492 180.733 184.1451 166.6514 172.4443 174.5421 182.5819 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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4.346292 4.675724 4.326120 0.000000 2.977112 1.983069 4.153831 3.477378 3.142116 3.215565 2.909114 6.622049 6.338461 4.447811 2.950944 2.144936 3.783128 4.439769 3.398996 3.374420 5.520167 5.017912 5.769060 5.707168 3.813861 3.034747 4.100076 4.444236 3.871007 0.968216 0.000000 4.025909 3.170894 5.090732 4.729396 3.678673 3.374637 3.368199 6.462001 6.990917 4.959692 3.166332 2.290551 3.410823 4.154655 3.853648 2.710438 6.084362 5.731526 5.634649 5.819485 4.330420 3.795716 3.658405 4.064643 3.787336 0.975670 1.536065 0.000000 4.797952 4.004305 5.473186 5.847303 4.277114 3.533294 4.282587 5.374214 6.637936 4.589753 4.477040 3.819411 2.779535 3.271109 5.333461 1.806345 5.696583 5.610737 4.575817 4.972509 4.103684 3.944329 2.646708 3.295537 3.057207 2.828861 3.086286 1.872684 0.000000 5.687729 4.951976 6.360496 6.716311 5.030953 4.244405 4.962127 5.788464 7.437936 5.426411 4.996466 4.365148 3.333915 3.805363 5.866778 2.384337 6.496712 6.461329 5.072010 5.594615 4.962225 4.876048 3.142521 3.708481 3.745733 3.486134 3.908723 2.516227 0.962263 0.000000 5.001702 4.023768 5.531183 6.105695 4.740850 4.005681 4.884685 5.340271 6.282956 4.039698 5.215596 4.509013 3.235939 3.487402 6.027105 2.314003 5.383313 5.426344 4.476203 4.771649 3.484311 3.515450 1.660191 2.325352 2.187456 3.269220 3.317629 2.388060 0.995233 1.573690 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2338,-1.4461,-.3979;.7106,-.4117,-1.2446;.2311,-2.4254,-.2369;2.3989,-1.9464,-.9124;1.5126,-.8651,.9564;.7307,-.3187,1.3825;2.3579,-.3054,.9791;-3.0374,-1.2147,2.819;-2.9065,-3.0956,-.568;-2.4143,-.6835,-1.3525;3.4952,.7745,.874;3.0676,1.4211,.2575;-.3194,.4996,1.9657;-1.2096,.0893,2.0336;4.3208,.4949,.4665;-.4198,1.379,1.5474;-2.4631,-2.3034,-.2492;-1.5043,-2.492,-.261;-2.7406,-.7474,2.0331;-2.7922,-1.3803,1.2916;-2.008,.0632,-1.8212;-1.0559,-.1167,-1.7748;-2.4034,2.6104,-1.0813;-2.5312,3.1225,-1.8847;-2.3475,1.663,-1.3614;1.9092,2.1656,-.7759;1.5121,1.402,-1.2192;1.1688,2.5779,-.2925;-.4168,2.9387,.6364;-.5214,3.7313,1.1719;-1.1774,2.9185,-.0052; 0.4855795 0.4141511 0.3135142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 -1.32750410e+00 4.24402773e-01 1.99592817e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001534758 -0.000874909 -0.003438309 -0.004135920 0.004358261 0.008891323 0.005669605 0.006223023 -0.001814054 0.000114926 -0.007661448 -0.001197931 -0.002901314 0.000336617 -0.001375198 0.002304893 -0.004432938 0.000297709 0.003383480 0.001994436 -0.000040461 0.001313043 0.001647848 -0.003315195 0.003226289 0.000547139 -0.000288271 0.002687600 0.001339687 -0.002811842 -0.001441717 0.000279737 -0.001208060 -0.000717537 -0.000915284 0.000960789 -0.001025209 0.002153074 -0.000674362 -0.000710303 0.000915738 0.000243993 -0.000302262 -0.003281743 -0.000250319 -0.000820865 0.000593222 0.001129645 -0.003535711 0.002470235 0.002390887 0.000301356 -0.003985871 -0.001764244 -0.003401685 -0.000059876 0.001246836 0.003621004 -0.000506300 0.001333624 -0.001214389 0.002196376 0.002003761 -0.000684641 -0.005799757 -0.002484324 -0.000731670 0.001019169 -0.001409789 -0.000432625 0.000358980 0.003778433 0.001721271 -0.000241645 0.000683964 -0.002814212 -0.001651457 -0.001010060 0.005259247 0.000358273 0.000738141 -0.000290993 0.003099725 0.000766791 0.000757079 -0.002830448 -0.002052301 -0.003024503 0.001667203 0.000218384 -0.000639478 0.000682932 0.000450439 0.008891323 0.002550916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99267212767 -1012.99267298483 -0.000000857161 -1012.99267298140 0.000000003426 -1012.99267299747 -0.000000016067 -1012.99267299770 -0.000000000235 -1012.99267299773 -0.000000000025 -1012.99267300 6 1.009888001608e+03 -4.564839301114e+03 1.460647532706e+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) PT24009S Thu Sep 29 23:59:31 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.973662 -0.457324 -0.419736 -0.328718 -0.898940 0.558876 0.525648 0.267332 0.305296 0.342355 -0.679458 0.392796 -0.789622 0.450130 0.277750 0.407581 -0.676975 0.309523 -0.648705 0.385506 -0.611932 0.297198 -0.698502 0.274391 0.420518 -0.535642 0.243027 0.345915 -0.794961 0.291613 0.471399 -0.00000 -24.65970 -24.65951 -24.64143 -19.16799 -19.16741 -19.15039 -19.14480 -19.14215 -19.13507 -19.13230 -19.12981 -19.12707 -6.87398 -1.21213 -1.17130 -1.16435 -1.07037 -1.05758 -1.04355 -1.03591 -1.03249 -1.02675 -1.01624 -1.01327 -1.01164 -0.60438 -0.59129 -0.58147 -0.56718 -0.56059 -0.55809 -0.55365 -0.54942 -0.54720 -0.54078 -0.52778 -0.51548 -0.50163 -0.45564 -0.45485 -0.44081 -0.43466 -0.43022 -0.42611 -0.41311 -0.41097 -0.40462 -0.39950 -0.39020 -0.38752 -0.37875 -0.37751 -0.37038 -0.35821 -0.34768 -0.34120 -0.34044 -0.33452 -0.33344 -0.32630 -0.32348 -0.01854 0.00017 0.01518 0.02495 0.04036 0.05099 0.05292 0.06727 0.07915 0.09212 0.09570 0.10262 0.10833 0.11533 0.12158 0.12917 0.12999 0.13633 0.15115 0.15260 0.15373 0.16031 0.16763 0.17262 0.17450 0.18146 0.18462 0.19265 0.19910 0.20470 0.21008 0.21255 0.21815 0.22000 0.22988 0.23125 0.23465 0.24479 0.24628 0.25173 0.25935 0.26598 0.26937 0.27142 0.27341 0.28279 0.28806 0.29141 0.29509 0.29888 0.30111 0.30839 0.31289 0.31492 0.32431 0.33019 0.33720 0.34341 0.35447 0.35981 0.36860 0.37656 0.38442 0.40094 0.41430 0.42950 0.43750 0.45050 0.45478 0.47448 0.47697 0.49531 0.49934 0.50550 0.51124 0.51668 0.53898 0.53982 0.55063 0.55276 0.55629 0.56171 0.57446 0.58946 0.59926 0.60266 0.60939 0.61832 0.62427 0.63599 0.63765 0.64962 0.66436 0.68351 0.70024 0.78857 0.92471 0.94017 0.95383 0.96034 0.96599 0.97346 0.98684 0.99106 0.99324 1.00658 1.00872 1.01998 1.03134 1.03450 1.03872 1.04784 1.05659 1.06886 1.07686 1.08013 1.08501 1.09571 1.09680 1.10843 1.11461 1.12669 1.13137 1.16880 1.18565 1.21205 1.24192 1.25714 1.26105 1.26493 1.28151 1.28513 1.29585 1.30217 1.30364 1.31437 1.32422 1.32868 1.34191 1.35888 1.36075 1.37001 1.38309 1.38771 1.39819 1.40000 1.40287 1.41706 1.43361 1.43950 1.45052 1.45829 1.46109 1.47153 1.49846 1.50306 1.51782 1.52713 1.53697 1.55192 1.55442 1.57652 1.57721 1.58352 1.59345 1.60379 1.61656 1.63203 1.65712 1.68187 1.68347 1.70593 1.72553 1.74615 1.75317 1.77073 1.77886 1.81502 1.81797 1.85397 1.89073 1.98912 1.99664 2.00839 2.01176 2.01449 2.02747 2.02785 2.05885 2.08160 2.16245 2.18360 2.21117 2.23542 2.25979 2.27267 2.28468 2.29484 2.30441 2.31151 2.33551 2.34691 2.36884 2.37413 2.39476 2.43768 2.47461 2.48174 2.49838 2.54910 2.58753 2.59804 2.62110 2.64250 2.66951 2.69783 2.70425 2.71358 2.74309 2.76567 2.78219 2.82102 2.84976 2.90077 3.06262 3.06910 3.09573 3.09873 3.10124 3.11090 3.11372 3.12086 3.12851 3.13298 3.13423 3.16578 3.16651 3.17828 3.19402 3.22394 3.26169 3.27313 3.28278 3.29952 3.30178 3.30547 3.31361 3.32090 3.35636 3.36188 3.44764 3.65125 3.67581 3.68093 3.69547 3.70742 3.71192 3.73767 3.74659 3.78227 3.79891 3.80278 3.80615 3.82169 3.82502 3.84102 3.87166 3.87445 3.88799 3.89403 3.90003 3.90521 3.91850 3.92195 3.93585 3.94128 3.95164 3.98359 4.07869 4.24012 4.25537 4.38907 4.65237 4.66707 4.95661 4.97474 4.98597 4.99085 4.99829 5.01735 5.02862 5.04967 5.08964 5.32200 5.36001 5.36277 5.37615 5.40028 5.42963 5.44837 5.47225 5.54933 5.63419 5.63864 5.64613 5.65465 5.66844 5.67248 5.68843 5.75093 5.81560 6.31982 6.33800 6.38182 6.40866 6.42983 6.47851 6.54835 6.64951 6.68947 14.56737 49.85756 49.86250 49.87087 49.88695 49.89683 49.91512 49.92436 49.93855 49.96022 66.82827 66.83785 66.84877 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.984306 -0.468034 -0.414245 -0.320555 -0.846355 0.542799 0.511020 0.281684 0.308720 0.341685 -0.661172 0.373325 -0.765056 0.428352 0.277584 0.398641 -0.680608 0.314179 -0.664146 0.382577 -0.620543 0.295031 -0.685992 0.276233 0.404141 -0.560658 0.248421 0.356957 -0.785070 0.293872 0.452907 -0.00000 -1.38152520e+00 2.23036458e-01 4.24686110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5115 0.5669 1.0794 3.7171 -74.6813 -67.6216 -81.8634 10.4848 -1.1448 -3.0937 0.0408 7.1005 -7.1412 10.4848 -1.1448 -3.0937 27.4951 24.7302 7.2094 -72.8965 -38.0862 4.0470 -32.6902 0.0751 5.9204 9.7327 -1745.0759 -1281.9435 -753.1263 135.3128 -27.9817 38.2501 57.2773 -86.7879 -59.9308 -544.9484 -440.5180 -322.1830 -59.8782 57.5989 -6.5918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.992673 6.097E-9 2.537E-5 5.4278367,-2.8451416,-2.5826952,6.1972368,-5.3254875,-2.4351155 C01 [X(B1F3H18O9)] 0.0934316 1.4578376 0.0685236 0.000023857 -0.000042091 -0.000128594 -0.000071401 -0.000020737 0.000093444 0.000014867 0.000004348 -0.000007508 0.000006733 -0.000005118 0.000006846 0.000006213 0.000006764 0.000036169 0.000008545 0.000008001 -0.000023161 -0.000011812 -0.000010208 0.000005789 -0.000011527 0.000000731 -0.000027028 0.000017966 0.000006013 -0.000006341 0.000009425 0.000001907 -0.000001254 0.000010564 -0.000004790 -0.000005801 -0.000022658 0.000039257 -0.000002821 -0.000005303 -0.000061967 -0.000018197 0.000007841 0.000037464 0.000006908 0.000011139 -0.000016315 -0.000002336 0.000008091 0.000026660 0.000015401 -0.000039201 0.000015401 -0.000005579 0.000016384 -0.000010625 -0.000004183 -0.000018134 0.000004356 0.000029237 0.000036024 -0.000007619 0.000012689 -0.000024186 0.000047097 0.000010106 -0.000001154 0.000001669 0.000007048 -0.000018808 -0.000004699 0.000017524 0.000007670 0.000010035 0.000012663 0.000022541 -0.000005439 -0.000006839 0.000009212 -0.000025574 0.000016463 0.000021130 0.000001519 -0.000002907 -0.000014651 0.000018834 -0.000017010 -0.000002164 -0.000020593 -0.000002688 -0.000016196 -0.000000265 0.000009032 0.000018994 0.000005985 -0.000017072 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9744,-1.564,-.555;.6211,-1.1971,.787;2.0707,-.7685,-.9494;1.225,-2.9068,-.6372;-.1708,-1.2287,-1.4636;-.551,-.26,-1.3714;-.9351,-1.8917,-1.396;.8643,3.5389,-2.1654;3.8166,1.8632,-.2938;1.9325,1.576,1.4508;-2.1845,-2.7721,-1.029;-2.3359,-2.4818,-.0942;-1.1378,1.0604,-1.2148;-.5227,1.8244,-1.2739;-2.0526,-3.7251,-1.0139;-1.6771,1.1647,-.4046;2.8659,1.7168,-.2674;2.7127,.7998,-.5688;.6947,3.0723,-1.3422;1.5551,2.7383,-1.0242;1.3585,1.1739,2.1225;1.1761,.2855,1.7783;-.9761,2.2689,2.859;-1.0357,2.1931,3.8155;-.0754,1.9433,2.6099;-2.1556,-1.6532,1.4042;-1.193,-1.5883,1.4858;-2.4596,-.7266,1.3723;-2.6238,1.1235,1.1333;-3.4827,1.5564,1.1026;-2.089,1.5871,1.833; Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 9Agua-BF3 CONF179 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9744,-1.564,-.555;.6211,-1.1971,.787;2.0707,-.7685,-.9494;1.225,-2.9068,-.6372;-.1708,-1.2287,-1.4636;-.551,-.26,-1.3714;-.9351,-1.8918,-1.396;.8643,3.5389,-2.1654;3.8166,1.8632,-.2938;1.9325,1.576,1.4508;-2.1845,-2.7721,-1.029;-2.3359,-2.4818,-.0942;-1.1378,1.0604,-1.2148;-.5227,1.8244,-1.2739;-2.0526,-3.7251,-1.0139;-1.6771,1.1647,-.4046;2.8659,1.7168,-.2674;2.7127,.7998,-.5688;.6947,3.0723,-1.3422;1.5551,2.7383,-1.0242;1.3585,1.1739,2.1225;1.1761,.2855,1.7783;-.9761,2.2689,2.859;-1.0357,2.1931,3.8155;-.0754,1.9433,2.6099;-2.1556,-1.6532,1.4042;-1.193,-1.5883,1.4858;-2.4596,-.7266,1.3723;-2.6238,1.1235,1.1333;-3.4827,1.5564,1.1026;-2.089,1.5871,1.833; Optimization 9Agua-BF3 CONF179 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF179/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4354 1.4108 1.3684 1.4998 1.7368 1.0447 1.0141 1.4534 1.5718 0.9613 0.9622 0.9707 0.9905 0.9622 1.7217 0.9826 0.9789 1.7447 1.8063 0.9773 1.8261 0.9762 0.97 1.6988 0.9613 0.9896 1.6602 0.9682 0.9757 1.8727 0.9623 0.9952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 26 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 107.9627 110.6131 108.7396 113.2179 107.3343 108.8391 137.3231 115.5769 112.8854 109.035 100.2402 116.711 107.2426 161.155 116.5627 114.1027 108.1651 106.8133 127.783 106.5298 120.249 106.8262 110.9483 104.1864 120.6658 110.9675 106.318 122.7517 108.6279 102.1036 113.329 104.4083 94.8895 115.493 107.8355 121.7877 108.8674 107.002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 13 3 17 21 26 23 5 5 13 13 3 17 21 26 23 6 7 14 16 18 20 25 28 31 6 7 14 16 18 20 25 28 31 13 11 19 29 17 19 23 29 29 13 11 19 29 17 19 23 29 29 9 24 3 2 8 5 5 1 1 9 24 3 2 8 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.2293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.7668 174.4698 173.5039 173.9547 165.3748 173.3046 166.0726 170.7725 181.6315 180.0492 180.733 184.1451 166.6514 172.4443 174.5421 182.5819 182.6972 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 26 26 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -27.5938 -150.3987 89.4704 50.1074 -76.37 -66.4467 167.0759 170.6751 44.1976 149.492 -68.7137 62.6113 -50.9652 -62.9539 -176.5304 53.5766 -73.8117 -178.9164 53.6953 0.7402 123.0387 -37.2787 74.4141 95.3647 -29.0502 -136.235 99.3502 -9.2747 -137.1444 101.4657 -139.5155 92.6149 -28.7751 29.946 160.9028 -98.2099 32.7468 -138.0113 90.4899 101.3164 -30.1824 -161.2402 -62.0801 74.0147 -38.1625 60.9976 -162.9076 -42.764 80.3914 -151.8298 62.9121 -173.9325 -46.1537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00067 0.00071 0.00094 0.00198 0.00224 0.00299 0.00305 0.00344 0.00397 0.00412 0.00475 0.00506 0.00709 0.00726 0.00759 0.00807 0.00873 0.00949 0.01045 0.01146 0.01204 0.01263 0.01303 0.01361 0.01487 0.01512 0.01607 0.01675 0.01737 0.01806 0.01856 0.01977 0.02039 0.02095 0.02242 0.02279 0.02413 0.02478 0.02848 0.03043 0.03276 0.03585 0.03773 0.04085 0.04263 0.04863 0.05388 0.05727 0.06152 0.06624 0.07005 0.07398 0.07683 0.07819 0.09367 0.09625 0.10051 0.10760 0.13100 0.13740 0.17475 0.21193 0.23444 0.27846 0.30163 0.31094 0.37489 0.40869 0.42619 0.43195 0.45207 0.45693 0.46451 0.47864 0.48161 0.48580 0.49831 0.50383 0.51330 0.53928 0.53939 0.54048 0.54241 0.54257 1.03300 1.92152 Angle between quadratic step and forces= 83.52 degrees. 1 2 3 0.00258970 0.00000668 0.00000000 0.00000344 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.71258 2.66608 2.58585 2.83422 3.28211 1.97415 1.91634 2.74662 2.97028 1.81666 1.81834 1.83438 1.87169 1.81838 3.25354 1.85683 1.84988 3.29697 3.41350 1.84677 3.45073 1.84484 1.83302 3.21025 1.81666 1.86998 3.13731 1.82966 1.84375 3.53886 1.81841 1.88072 1.88430 1.93056 1.89786 1.97603 1.87334 1.89960 2.39674 2.01720 1.97022 1.90302 1.74952 2.03699 1.87174 2.81268 2.03440 1.99147 1.88784 1.86424 2.23023 1.85930 2.09874 1.86447 1.93641 1.81840 2.10602 1.93675 1.85560 2.14242 1.89591 1.78204 1.97796 1.82227 1.65613 2.01573 1.88208 2.12560 1.90009 1.86754 3.18050 2.94554 3.04507 3.02821 3.03608 2.88634 3.02474 2.89851 2.98054 3.17007 3.14245 3.15439 3.21394 2.90862 3.00972 3.04633 3.18665 3.18867 -0.48160 -2.62495 1.56155 0.87454 -1.33291 -1.15971 2.91602 2.97884 0.77139 2.60913 -1.19928 1.09277 -0.88951 -1.09875 -3.08104 0.93509 -1.28826 -3.12268 0.93716 0.01292 2.14743 -0.65064 1.29877 1.66443 -0.50702 -2.37775 1.73399 -0.16187 -2.39362 1.77091 -2.43500 1.61643 -0.50222 0.52266 2.80828 -1.71409 0.57154 -2.40875 1.57935 1.76830 -0.52678 -2.81417 -1.08350 1.29180 -0.66606 1.06461 -2.84327 -0.74637 1.40309 -2.64993 1.09802 -3.03569 -0.80553 0.00010 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00000 0.00002 0.00002 -0.00000 0.00004 -0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00004 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00002 0.00010 0.00001 -0.00001 0.00001 -0.00006 0.00003 0.00004 -0.00000 0.00008 -0.00007 0.00004 -0.00004 -0.00005 0.00001 -0.00002 -0.00000 0.00008 0.00003 0.00026 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00005 -0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00008 -0.00001 0.00002 0.00007 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00007 0.00004 -0.00001 -0.00003 -0.00005 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 -0.00001 -0.00004 -0.00012 0.00069 -0.00015 0.00021 0.00028 -0.00084 0.00006 0.00004 -0.00002 0.00011 0.00004 -0.00043 0.00012 -0.00002 -0.00046 0.00072 -0.00001 -0.00110 0.00009 0.00002 -0.00049 0.00000 -0.00002 0.00045 0.00007 0.00006 -0.00083 0.00003 -0.00004 0.00005 -0.00008 -0.00024 0.00002 0.00012 0.00012 0.00174 0.00012 -0.00005 -0.00013 -0.00037 -0.00082 -0.00013 0.00034 0.00094 0.00093 -0.00004 0.00003 -0.00032 0.00249 -0.00266 0.00001 -0.00135 0.00036 0.00271 0.00133 0.00017 0.00179 -0.00173 -0.00008 -0.00023 0.00006 -0.00067 0.00094 -0.00067 -0.00110 0.00163 -0.00011 0.00060 0.00012 -0.00032 -0.00012 0.00010 0.00011 -0.00113 0.00053 0.00002 0.00023 0.00023 -0.00124 0.00046 -0.00133 -0.00138 -0.00051 -0.00059 0.00077 -0.00578 -0.00572 -0.00597 0.00005 0.00017 0.00005 0.00017 -0.00012 0.00000 0.00247 0.00492 0.00152 0.00227 0.00144 0.00219 0.00221 0.00040 0.00195 0.00013 -0.00627 -0.00742 0.00653 0.00646 -0.00324 0.00063 -0.00085 0.00302 0.00025 0.00174 0.00162 -0.00192 -0.00043 -0.00055 0.00775 0.00328 0.00411 -0.00035 0.00239 0.00142 -0.00114 -0.00212 0.00137 0.00084 0.00096 0.00135 0.00082 0.00094 -0.00083 -0.00079 -0.00013 -0.00076 -0.00072 -0.00007 0.00054 -0.00001 -0.00004 -0.00012 0.00069 -0.00015 0.00021 0.00028 -0.00084 0.00006 0.00004 -0.00002 0.00011 0.00004 -0.00043 0.00012 -0.00002 -0.00046 0.00072 -0.00001 -0.00110 0.00009 0.00002 -0.00049 0.00000 -0.00002 0.00045 0.00007 0.00006 -0.00083 0.00003 -0.00004 0.00005 -0.00008 -0.00024 0.00002 0.00012 0.00012 0.00174 0.00012 -0.00005 -0.00013 -0.00037 -0.00082 -0.00013 0.00033 0.00094 0.00093 -0.00004 0.00003 -0.00032 0.00248 -0.00267 0.00001 -0.00135 0.00035 0.00271 0.00132 0.00017 0.00179 -0.00173 -0.00008 -0.00023 0.00006 -0.00067 0.00094 -0.00067 -0.00110 0.00163 -0.00011 0.00059 0.00012 -0.00032 -0.00012 0.00010 0.00011 -0.00113 0.00053 0.00002 0.00023 0.00023 -0.00125 0.00046 -0.00133 -0.00137 -0.00051 -0.00059 0.00077 -0.00578 -0.00572 -0.00597 0.00005 0.00017 0.00005 0.00017 -0.00012 0.00000 0.00247 0.00492 0.00152 0.00227 0.00144 0.00219 0.00221 0.00040 0.00195 0.00013 -0.00627 -0.00742 0.00653 0.00646 -0.00324 0.00063 -0.00084 0.00302 0.00025 0.00174 0.00162 -0.00192 -0.00043 -0.00055 0.00775 0.00328 0.00412 -0.00035 0.00240 0.00142 -0.00115 -0.00212 0.00137 0.00084 0.00096 0.00135 0.00082 0.00094 -0.00082 -0.00079 -0.00013 -0.00076 -0.00072 -0.00007 2.71312 2.66608 2.58581 2.83410 3.28280 1.97400 1.91654 2.74690 2.96944 1.81672 1.81838 1.83436 1.87180 1.81842 3.25311 1.85696 1.84986 3.29651 3.41422 1.84676 3.44963 1.84494 1.83303 3.20976 1.81666 1.86996 3.13776 1.82973 1.84381 3.53803 1.81844 1.88068 1.88436 1.93048 1.89763 1.97605 1.87345 1.89972 2.39848 2.01731 1.97018 1.90289 1.74915 2.03617 1.87160 2.81302 2.03534 1.99240 1.88780 1.86427 2.22991 1.86178 2.09607 1.86447 1.93506 1.81875 2.10872 1.93807 1.85577 2.14421 1.89418 1.78197 1.97773 1.82233 1.65547 2.01668 1.88141 2.12449 1.90173 1.86743 3.18110 2.94566 3.04475 3.02810 3.03618 2.88645 3.02361 2.89904 2.98057 3.17030 3.14268 3.15314 3.21440 2.90729 3.00835 3.04582 3.18606 3.18944 -0.48738 -2.63067 1.55559 0.87459 -1.33273 -1.15967 2.91620 2.97872 0.77140 2.61160 -1.19436 1.09429 -0.88724 -1.09732 -3.07884 0.93730 -1.28786 -3.12073 0.93729 0.00665 2.14001 -0.64411 1.30524 1.66119 -0.50639 -2.37859 1.73701 -0.16162 -2.39188 1.77254 -2.43692 1.61601 -0.50277 0.53040 2.81156 -1.70997 0.57119 -2.40636 1.58077 1.76716 -0.52890 -2.81281 -1.08266 1.29276 -0.66472 1.06543 -2.84233 -0.74720 1.40230 -2.65006 1.09726 -3.03642 -0.80560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000038 0.006837 0.002591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.921468e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1081.3432830349 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) -0.0321892330 0.000000 1.435438 0.000000 1.410831 2.302180 0.000000 1.368371 2.305633 2.320568 0.000000 1.499805 2.386042 2.345368 2.333940 0.000000 2.166474 2.628752 2.703679 3.270852 1.044674 0.000000 2.112041 2.769419 3.239796 2.504436 1.014081 1.676523 0.000000 5.352126 5.586126 4.635454 6.634148 4.928854 4.130968 5.772472 0.000000 4.460095 4.554592 3.225449 5.439375 5.179533 4.974397 6.155730 3.876443 0.000000 3.847252 3.138501 3.358069 4.995520 4.558965 4.183733 5.324737 4.251087 2.583787 0.000000 3.415010 3.694543 4.703991 3.434568 2.574050 3.015968 1.571805 7.100310 7.618328 6.481104 0.000000 3.465950 3.342325 4.804742 3.627076 2.851888 3.123097 2.001273 7.126005 7.534743 6.088716 0.990454 0.000000 3.432877 3.492470 3.702711 4.653535 2.497417 1.453448 2.964686 3.324830 5.102792 4.098610 3.977226 3.903715 0.000000 3.773580 3.832081 3.681639 5.083728 3.079197 2.086928 3.740996 2.378639 4.448758 3.676152 4.893809 4.819043 0.982593 0.000000 3.747495 4.096739 5.074274 3.399224 3.158436 3.793400 2.180862 7.912024 8.136084 7.075183 0.962244 1.572234 4.876380 5.762464 0.000000 3.807790 3.504224 4.252100 5.005342 3.019752 2.057389 3.297803 3.898181 5.539006 4.079358 4.018177 3.718557 0.978912 1.588551 4.941966 0.000000 3.797935 3.826382 2.696983 4.919977 4.396389 4.098956 5.361226 3.305926 0.962223 1.960492 6.799707 6.687092 4.166307 3.536584 7.373169 4.578497 0.000000 2.934267 3.193829 1.736817 3.994593 3.637341 3.524052 4.608187 3.669902 1.557218 2.300039 6.078871 6.040135 3.913014 3.466255 6.586502 4.408017 0.977270 0.000000 4.711025 4.771404 4.098715 6.043820 4.388906 3.557654 5.225040 0.961337 3.508168 3.401834 6.522617 6.449064 2.724296 1.744682 7.338995 3.184866 2.776150 3.136041 0.000000 4.366632 4.431673 3.545242 5.667923 4.348426 3.680479 5.270358 1.555818 2.532459 2.760339 6.659482 6.576831 3.178572 2.283613 7.402152 3.647930 1.826050 2.303252 0.976250 0.000000 3.848760 2.819336 3.703564 4.927982 4.579438 4.231961 5.199850 4.921795 3.515070 0.970711 6.168881 5.650374 4.169225 3.936715 6.743383 3.949847 2.877279 3.035946 4.006123 3.519667 0.000000 2.984329 1.867840 3.058057 4.003451 3.823234 3.633339 4.390211 5.122003 3.708769 1.531236 5.340723 4.847561 3.861838 3.817099 5.857188 3.698500 3.014807 2.852167 4.211385 3.743544 0.969992 0.000000 5.491030 4.342471 5.745652 6.622331 5.618395 4.946956 5.951251 5.499552 5.751038 3.305015 6.479799 5.756702 4.252384 4.181362 7.217093 3.515899 4.984031 5.245519 4.592079 4.659086 2.681787 3.119860 0.000000 6.103928 4.838377 6.412853 7.137591 6.350221 5.758168 6.622340 6.418156 6.367063 3.844819 7.031457 6.231450 5.157292 5.128421 7.705998 4.390665 5.667422 5.934129 5.510812 5.516575 3.104397 3.561012 0.961333 0.000000 4.839448 3.697284 4.962672 5.979750 5.163688 4.575057 5.611891 5.121786 4.856509 2.347400 6.318526 5.657137 4.066503 3.911218 7.012266 3.501185 4.120915 4.380132 4.181712 4.061727 1.698791 2.237427 0.989552 1.561391 0.000000 3.693710 2.880858 4.917739 4.143353 3.513366 3.495651 3.063887 6.987069 7.135501 5.209857 2.678238 1.721699 3.906260 4.683159 3.186010 3.382456 6.274286 5.797480 6.164166 6.241132 4.567001 3.872859 4.346292 4.675724 4.326120 0.000000 2.977112 1.983069 4.153831 3.477378 3.142116 3.215565 2.909114 6.622049 6.338461 4.447811 2.950944 2.144936 3.783128 4.439769 3.398996 3.374420 5.520167 5.017912 5.769060 5.707168 3.813861 3.034747 4.100076 4.444236 3.871007 0.968216 0.000000 4.025909 3.170894 5.090732 4.729396 3.678673 3.374637 3.368199 6.462001 6.990917 4.959692 3.166332 2.290551 3.410823 4.154655 3.853648 2.710438 6.084362 5.731526 5.634649 5.819485 4.330420 3.795716 3.658405 4.064643 3.787336 0.975670 1.536065 0.000000 4.797952 4.004305 5.473186 5.847303 4.277114 3.533294 4.282587 5.374214 6.637936 4.589753 4.477040 3.819411 2.779535 3.271109 5.333461 1.806345 5.696583 5.610737 4.575817 4.972509 4.103684 3.944329 2.646708 3.295537 3.057207 2.828861 3.086286 1.872684 0.000000 5.687729 4.951976 6.360496 6.716311 5.030953 4.244405 4.962127 5.788464 7.437936 5.426411 4.996466 4.365148 3.333915 3.805363 5.866778 2.384337 6.496712 6.461329 5.072010 5.594615 4.962225 4.876048 3.142521 3.708481 3.745733 3.486134 3.908723 2.516227 0.962263 0.000000 5.001702 4.023768 5.531183 6.105695 4.740850 4.005681 4.884685 5.340271 6.282956 4.039698 5.215596 4.509013 3.235939 3.487402 6.027105 2.314003 5.383313 5.426344 4.476203 4.771649 3.484311 3.515450 1.660191 2.325352 2.187456 3.269220 3.317629 2.388060 0.995233 1.573690 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2338,-1.4461,-.3979;.7106,-.4117,-1.2446;.2311,-2.4254,-.2369;2.3989,-1.9464,-.9124;1.5126,-.8651,.9564;.7307,-.3187,1.3825;2.3579,-.3054,.9791;-3.0374,-1.2147,2.819;-2.9065,-3.0956,-.568;-2.4143,-.6835,-1.3525;3.4952,.7745,.874;3.0676,1.4211,.2575;-.3194,.4996,1.9657;-1.2096,.0893,2.0336;4.3208,.4949,.4665;-.4198,1.379,1.5474;-2.4631,-2.3034,-.2492;-1.5043,-2.492,-.261;-2.7406,-.7474,2.0331;-2.7922,-1.3803,1.2916;-2.008,.0632,-1.8212;-1.0559,-.1167,-1.7748;-2.4034,2.6104,-1.0813;-2.5312,3.1225,-1.8847;-2.3475,1.663,-1.3614;1.9092,2.1656,-.7759;1.5121,1.402,-1.2192;1.1688,2.5779,-.2925;-.4168,2.9387,.6364;-.5214,3.7313,1.1719;-1.1774,2.9185,-.0052; 0.4855795 0.4141511 0.3135142 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99267299776 -1012.99267300 1 1.009888000764e+03 -4.564839310504e+03 1.460647542941e+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= 840000000 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 80.83% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.47D+01 1.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.32D+00 1.68D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.89D-02 1.61D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.13D-04 1.22D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-07 3.64D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.42D-10 6.94D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-13 2.63D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 9.79D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 536 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.147 1.161 95.572 0.063 0.541 84.765 113.523 0.537 111.286 -0.781 0.805 102.994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9589.800S Fri Sep 30 00:19:32 2022 -24.65970 -24.65951 -24.64143 -19.16799 -19.16741 -19.15039 -19.14480 -19.14215 -19.13507 -19.13230 -19.12981 -19.12707 -6.87398 -1.21213 -1.17130 -1.16435 -1.07037 -1.05758 -1.04355 -1.03591 -1.03249 -1.02675 -1.01624 -1.01327 -1.01164 -0.60438 -0.59129 -0.58147 -0.56718 -0.56059 -0.55809 -0.55365 -0.54942 -0.54720 -0.54078 -0.52778 -0.51548 -0.50163 -0.45564 -0.45485 -0.44081 -0.43466 -0.43022 -0.42611 -0.41311 -0.41097 -0.40462 -0.39950 -0.39020 -0.38752 -0.37875 -0.37751 -0.37038 -0.35821 -0.34768 -0.34120 -0.34044 -0.33452 -0.33344 -0.32630 -0.32348 -0.01854 0.00017 0.01518 0.02495 0.04036 0.05099 0.05292 0.06727 0.07915 0.09212 0.09570 0.10262 0.10833 0.11533 0.12158 0.12917 0.12999 0.13633 0.15115 0.15260 0.15373 0.16031 0.16763 0.17262 0.17450 0.18146 0.18462 0.19265 0.19910 0.20470 0.21008 0.21255 0.21815 0.22000 0.22988 0.23125 0.23465 0.24479 0.24628 0.25173 0.25935 0.26598 0.26937 0.27142 0.27341 0.28279 0.28806 0.29141 0.29509 0.29888 0.30111 0.30839 0.31289 0.31492 0.32431 0.33019 0.33720 0.34341 0.35447 0.35981 0.36860 0.37656 0.38442 0.40094 0.41430 0.42950 0.43750 0.45050 0.45478 0.47448 0.47697 0.49531 0.49934 0.50550 0.51123 0.51668 0.53898 0.53982 0.55063 0.55276 0.55629 0.56171 0.57446 0.58946 0.59926 0.60266 0.60939 0.61832 0.62427 0.63599 0.63765 0.64962 0.66436 0.68351 0.70024 0.78857 0.92471 0.94017 0.95383 0.96034 0.96599 0.97346 0.98684 0.99106 0.99324 1.00658 1.00872 1.01998 1.03134 1.03450 1.03872 1.04784 1.05659 1.06886 1.07686 1.08013 1.08501 1.09571 1.09680 1.10843 1.11461 1.12669 1.13137 1.16880 1.18565 1.21205 1.24192 1.25714 1.26105 1.26493 1.28151 1.28513 1.29585 1.30217 1.30364 1.31437 1.32422 1.32868 1.34191 1.35888 1.36075 1.37001 1.38309 1.38771 1.39819 1.40000 1.40287 1.41706 1.43361 1.43950 1.45052 1.45829 1.46109 1.47153 1.49846 1.50306 1.51782 1.52713 1.53697 1.55192 1.55442 1.57652 1.57721 1.58352 1.59345 1.60379 1.61656 1.63203 1.65712 1.68187 1.68347 1.70593 1.72553 1.74615 1.75317 1.77073 1.77886 1.81502 1.81797 1.85397 1.89073 1.98912 1.99664 2.00839 2.01176 2.01449 2.02747 2.02785 2.05885 2.08160 2.16245 2.18360 2.21117 2.23542 2.25979 2.27267 2.28468 2.29484 2.30441 2.31151 2.33551 2.34691 2.36884 2.37413 2.39476 2.43768 2.47461 2.48174 2.49838 2.54910 2.58753 2.59804 2.62110 2.64250 2.66951 2.69783 2.70425 2.71358 2.74309 2.76567 2.78219 2.82102 2.84976 2.90077 3.06262 3.06910 3.09573 3.09873 3.10124 3.11090 3.11372 3.12086 3.12851 3.13298 3.13423 3.16578 3.16651 3.17828 3.19402 3.22394 3.26169 3.27313 3.28278 3.29952 3.30178 3.30547 3.31361 3.32090 3.35636 3.36188 3.44764 3.65125 3.67581 3.68093 3.69547 3.70742 3.71192 3.73767 3.74659 3.78227 3.79891 3.80278 3.80615 3.82169 3.82502 3.84102 3.87166 3.87445 3.88799 3.89403 3.90003 3.90521 3.91850 3.92195 3.93585 3.94128 3.95164 3.98359 4.07869 4.24012 4.25537 4.38907 4.65237 4.66707 4.95661 4.97474 4.98597 4.99085 4.99829 5.01735 5.02862 5.04967 5.08964 5.32200 5.36001 5.36277 5.37615 5.40028 5.42963 5.44837 5.47225 5.54933 5.63419 5.63864 5.64613 5.65465 5.66844 5.67248 5.68843 5.75093 5.81560 6.31982 6.33800 6.38182 6.40866 6.42983 6.47851 6.54835 6.64951 6.68947 14.56737 49.85756 49.86250 49.87087 49.88695 49.89683 49.91512 49.92436 49.93855 49.96022 66.82827 66.83785 66.84877 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.984305 -0.468034 -0.414245 -0.320555 -0.846354 0.542799 0.511020 0.281684 0.308720 0.341685 -0.661172 0.373325 -0.765056 0.428352 0.277584 0.398641 -0.680608 0.314179 -0.664146 0.382577 -0.620543 0.295031 -0.685992 0.276233 0.404141 -0.560658 0.248421 0.356957 -0.785070 0.293872 0.452907 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.984305 -0.468034 -0.414245 -0.320555 0.207465 -0.010262 0.061937 -0.057709 0.000115 0.016173 -0.005618 0.044720 -0.038291 -0.00000 -1.38152508e+00 2.23036520e-01 4.24686385e-01 1.00147019e+02 1.16087026e+00 9.55718887e+01 6.27458238e-02 5.41385044e-01 8.47645086e+01 -3.5835 -0.0004 0.0007 0.0012 4.8810 5.3598 33.2779 37.1422 43.9749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2740 37.1385 43.9721 49.1859 53.4621 57.8215 61.3008 72.2814 78.4803 101.0691 106.9824 139.3327 157.7402 166.6899 168.9806 183.4976 195.5734 220.6961 227.8776 246.2700 256.9999 266.3945 278.8119 286.4784 298.1833 312.6028 325.9604 338.5120 354.3017 362.9193 378.9316 406.6803 431.6428 444.6206 459.1135 483.7371 492.8335 504.4565 505.6818 514.1696 530.7259 562.0741 599.4342 640.0505 663.0848 682.7591 737.9957 749.5961 760.0360 802.3032 888.7631 908.0602 930.0304 947.7798 981.2742 1001.5313 1094.3966 1131.9212 1235.7452 1321.9078 1630.1548 1647.7051 1651.0140 1654.1668 1672.1746 1693.8488 1699.6441 1712.5696 1772.1628 2389.0420 2903.4158 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.992673 2.233E-9 2.538E-5 0.2416091 0.2668889 -1012.7257841 -1012.7248399 -1012.8060617 5.4278358,-2.8451405,-2.5826953,6.1972363,-5.3254871,-2.4351132 C01 [X(B1F3H18O9)] 0.0934314 1.4578376 0.0685234 2.0159509 0.02305 -0.0314863 -0.0460371 1.9392737 0.0759873 0.0126396 0.0517316 1.754221 -0.645035 -0.0223585 0.1169891 -0.0106762 -0.6272795 -0.2104625 0.1369237 -0.2311566 -1.0327121 -0.9449912 -0.3852092 0.1180793 -0.3728531 -0.8612892 0.0406077 0.1166568 0.038364 -0.4827367 -0.5396421 0.1397424 0.0179952 0.1571136 -1.0862189 -0.0787812 -0.0050992 -0.0324966 -0.4411235 -1.1528904 0.0096789 -0.1388428 0.0026097 -1.2948748 0.0484477 -0.1932155 0.0027073 -0.6589215 0.3645336 -0.4186826 -0.0348614 -0.3862352 1.3671978 0.0564587 -0.0480059 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9744,-1.564,-.555;.6211,-1.1971,.787;2.0707,-.7685,-.9494;1.225,-2.9068,-.6372;-.1708,-1.2287,-1.4636;-.551,-.26,-1.3714;-.9351,-1.8917,-1.396;.8643,3.5389,-2.1654;3.8166,1.8632,-.2938;1.9325,1.576,1.4508;-2.1845,-2.7721,-1.029;-2.3359,-2.4818,-.0942;-1.1378,1.0604,-1.2148;-.5227,1.8244,-1.2739;-2.0526,-3.7251,-1.0139;-1.6771,1.1647,-.4046;2.8659,1.7168,-.2674;2.7127,.7998,-.5688;.6947,3.0723,-1.3422;1.5551,2.7383,-1.0242;1.3585,1.1739,2.1225;1.1761,.2855,1.7783;-.9761,2.2689,2.859;-1.0357,2.1931,3.8155;-.0754,1.9433,2.6099;-2.1556,-1.6532,1.4042;-1.193,-1.5883,1.4858;-2.4596,-.7266,1.3723;-2.6238,1.1235,1.1333;-3.4827,1.5564,1.1026;-2.089,1.5871,1.833; Gaussian 16 30-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9744,-1.564,-.555;.6211,-1.1971,.787;2.0707,-.7685,-.9494;1.225,-2.9068,-.6372;-.1708,-1.2287,-1.4636;-.551,-.26,-1.3714;-.9351,-1.8918,-1.396;.8643,3.5389,-2.1654;3.8166,1.8632,-.2938;1.9325,1.576,1.4508;-2.1845,-2.7721,-1.029;-2.3359,-2.4818,-.0942;-1.1378,1.0604,-1.2148;-.5227,1.8244,-1.2739;-2.0526,-3.7251,-1.0139;-1.6771,1.1647,-.4046;2.8659,1.7168,-.2674;2.7127,.7998,-.5688;.6947,3.0723,-1.3422;1.5551,2.7383,-1.0242;1.3585,1.1739,2.1225;1.1761,.2855,1.7783;-.9761,2.2689,2.859;-1.0357,2.1931,3.8155;-.0754,1.9433,2.6099;-2.1556,-1.6532,1.4042;-1.193,-1.5883,1.4858;-2.4596,-.7266,1.3723;-2.6238,1.1235,1.1333;-3.4827,1.5564,1.1026;-2.089,1.5871,1.833; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF179 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1081.3432830349 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) -0.0321892330 0.000000 1.435438 0.000000 1.410831 2.302180 0.000000 1.368371 2.305633 2.320568 0.000000 1.499805 2.386042 2.345368 2.333940 0.000000 2.166474 2.628752 2.703679 3.270852 1.044674 0.000000 2.112041 2.769419 3.239796 2.504436 1.014081 1.676523 0.000000 5.352126 5.586126 4.635454 6.634148 4.928854 4.130968 5.772472 0.000000 4.460095 4.554592 3.225449 5.439375 5.179533 4.974397 6.155730 3.876443 0.000000 3.847252 3.138501 3.358069 4.995520 4.558965 4.183733 5.324737 4.251087 2.583787 0.000000 3.415010 3.694543 4.703991 3.434568 2.574050 3.015968 1.571805 7.100310 7.618328 6.481104 0.000000 3.465950 3.342325 4.804742 3.627076 2.851888 3.123097 2.001273 7.126005 7.534743 6.088716 0.990454 0.000000 3.432877 3.492470 3.702711 4.653535 2.497417 1.453448 2.964686 3.324830 5.102792 4.098610 3.977226 3.903715 0.000000 3.773580 3.832081 3.681639 5.083728 3.079197 2.086928 3.740996 2.378639 4.448758 3.676152 4.893809 4.819043 0.982593 0.000000 3.747495 4.096739 5.074274 3.399224 3.158436 3.793400 2.180862 7.912024 8.136084 7.075183 0.962244 1.572234 4.876380 5.762464 0.000000 3.807790 3.504224 4.252100 5.005342 3.019752 2.057389 3.297803 3.898181 5.539006 4.079358 4.018177 3.718557 0.978912 1.588551 4.941966 0.000000 3.797935 3.826382 2.696983 4.919977 4.396389 4.098956 5.361226 3.305926 0.962223 1.960492 6.799707 6.687092 4.166307 3.536584 7.373169 4.578497 0.000000 2.934267 3.193829 1.736817 3.994593 3.637341 3.524052 4.608187 3.669902 1.557218 2.300039 6.078871 6.040135 3.913014 3.466255 6.586502 4.408017 0.977270 0.000000 4.711025 4.771404 4.098715 6.043820 4.388906 3.557654 5.225040 0.961337 3.508168 3.401834 6.522617 6.449064 2.724296 1.744682 7.338995 3.184866 2.776150 3.136041 0.000000 4.366632 4.431673 3.545242 5.667923 4.348426 3.680479 5.270358 1.555818 2.532459 2.760339 6.659482 6.576831 3.178572 2.283613 7.402152 3.647930 1.826050 2.303252 0.976250 0.000000 3.848760 2.819336 3.703564 4.927982 4.579438 4.231961 5.199850 4.921795 3.515070 0.970711 6.168881 5.650374 4.169225 3.936715 6.743383 3.949847 2.877279 3.035946 4.006123 3.519667 0.000000 2.984329 1.867840 3.058057 4.003451 3.823234 3.633339 4.390211 5.122003 3.708769 1.531236 5.340723 4.847561 3.861838 3.817099 5.857188 3.698500 3.014807 2.852167 4.211385 3.743544 0.969992 0.000000 5.491030 4.342471 5.745652 6.622331 5.618395 4.946956 5.951251 5.499552 5.751038 3.305015 6.479799 5.756702 4.252384 4.181362 7.217093 3.515899 4.984031 5.245519 4.592079 4.659086 2.681787 3.119860 0.000000 6.103928 4.838377 6.412853 7.137591 6.350221 5.758168 6.622340 6.418156 6.367063 3.844819 7.031457 6.231450 5.157292 5.128421 7.705998 4.390665 5.667422 5.934129 5.510812 5.516575 3.104397 3.561012 0.961333 0.000000 4.839448 3.697284 4.962672 5.979750 5.163688 4.575057 5.611891 5.121786 4.856509 2.347400 6.318526 5.657137 4.066503 3.911218 7.012266 3.501185 4.120915 4.380132 4.181712 4.061727 1.698791 2.237427 0.989552 1.561391 0.000000 3.693710 2.880858 4.917739 4.143353 3.513366 3.495651 3.063887 6.987069 7.135501 5.209857 2.678238 1.721699 3.906260 4.683159 3.186010 3.382456 6.274286 5.797480 6.164166 6.241132 4.567001 3.872859 4.346292 4.675724 4.326120 0.000000 2.977112 1.983069 4.153831 3.477378 3.142116 3.215565 2.909114 6.622049 6.338461 4.447811 2.950944 2.144936 3.783128 4.439769 3.398996 3.374420 5.520167 5.017912 5.769060 5.707168 3.813861 3.034747 4.100076 4.444236 3.871007 0.968216 0.000000 4.025909 3.170894 5.090732 4.729396 3.678673 3.374637 3.368199 6.462001 6.990917 4.959692 3.166332 2.290551 3.410823 4.154655 3.853648 2.710438 6.084362 5.731526 5.634649 5.819485 4.330420 3.795716 3.658405 4.064643 3.787336 0.975670 1.536065 0.000000 4.797952 4.004305 5.473186 5.847303 4.277114 3.533294 4.282587 5.374214 6.637936 4.589753 4.477040 3.819411 2.779535 3.271109 5.333461 1.806345 5.696583 5.610737 4.575817 4.972509 4.103684 3.944329 2.646708 3.295537 3.057207 2.828861 3.086286 1.872684 0.000000 5.687729 4.951976 6.360496 6.716311 5.030953 4.244405 4.962127 5.788464 7.437936 5.426411 4.996466 4.365148 3.333915 3.805363 5.866778 2.384337 6.496712 6.461329 5.072010 5.594615 4.962225 4.876048 3.142521 3.708481 3.745733 3.486134 3.908723 2.516227 0.962263 0.000000 5.001702 4.023768 5.531183 6.105695 4.740850 4.005681 4.884685 5.340271 6.282956 4.039698 5.215596 4.509013 3.235939 3.487402 6.027105 2.314003 5.383313 5.426344 4.476203 4.771649 3.484311 3.515450 1.660191 2.325352 2.187456 3.269220 3.317629 2.388060 0.995233 1.573690 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2338,-1.4461,-.3979;.7106,-.4117,-1.2446;.2311,-2.4254,-.2369;2.3989,-1.9464,-.9124;1.5126,-.8651,.9564;.7307,-.3187,1.3825;2.3579,-.3054,.9791;-3.0374,-1.2147,2.819;-2.9065,-3.0956,-.568;-2.4143,-.6835,-1.3525;3.4952,.7745,.874;3.0676,1.4211,.2575;-.3194,.4996,1.9657;-1.2096,.0893,2.0336;4.3208,.4949,.4665;-.4198,1.379,1.5474;-2.4631,-2.3034,-.2492;-1.5043,-2.492,-.261;-2.7406,-.7474,2.0331;-2.7922,-1.3803,1.2916;-2.008,.0632,-1.8212;-1.0559,-.1167,-1.7748;-2.4034,2.6104,-1.0813;-2.5312,3.1225,-1.8847;-2.3475,1.663,-1.3614;1.9092,2.1656,-.7759;1.5121,1.402,-1.2192;1.1688,2.5779,-.2925;-.4168,2.9387,.6364;-.5214,3.7313,1.1719;-1.1774,2.9185,-.0052; 0.4855795 0.4141511 0.3135142 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99267299775 -1012.99267300 1 1.009888003189e+03 -4.564839315102e+03 1.460647545113e+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. PT88.500S Fri Sep 30 00:19:43 2022 -24.65970 -24.65951 -24.64143 -19.16799 -19.16741 -19.15039 -19.14480 -19.14215 -19.13507 -19.13229 -19.12981 -19.12707 -6.87398 -1.21213 -1.17130 -1.16435 -1.07037 -1.05758 -1.04355 -1.03591 -1.03249 -1.02675 -1.01624 -1.01327 -1.01164 -0.60438 -0.59129 -0.58147 -0.56718 -0.56059 -0.55809 -0.55365 -0.54942 -0.54720 -0.54078 -0.52778 -0.51548 -0.50163 -0.45564 -0.45485 -0.44081 -0.43466 -0.43022 -0.42611 -0.41311 -0.41097 -0.40462 -0.39950 -0.39020 -0.38752 -0.37875 -0.37751 -0.37038 -0.35821 -0.34768 -0.34120 -0.34044 -0.33452 -0.33344 -0.32630 -0.32348 -0.01854 0.00017 0.01518 0.02495 0.04036 0.05099 0.05292 0.06727 0.07915 0.09212 0.09570 0.10262 0.10833 0.11533 0.12158 0.12917 0.12999 0.13633 0.15115 0.15260 0.15373 0.16031 0.16763 0.17262 0.17450 0.18146 0.18462 0.19265 0.19910 0.20470 0.21008 0.21255 0.21815 0.22000 0.22988 0.23125 0.23465 0.24479 0.24628 0.25173 0.25935 0.26598 0.26937 0.27142 0.27341 0.28279 0.28806 0.29141 0.29509 0.29888 0.30111 0.30839 0.31289 0.31492 0.32431 0.33019 0.33720 0.34341 0.35447 0.35981 0.36860 0.37656 0.38442 0.40094 0.41430 0.42950 0.43750 0.45050 0.45478 0.47448 0.47697 0.49531 0.49934 0.50550 0.51124 0.51668 0.53898 0.53982 0.55063 0.55276 0.55629 0.56171 0.57446 0.58946 0.59926 0.60266 0.60939 0.61832 0.62427 0.63599 0.63765 0.64962 0.66436 0.68351 0.70024 0.78857 0.92471 0.94017 0.95383 0.96034 0.96599 0.97346 0.98684 0.99106 0.99324 1.00658 1.00872 1.01998 1.03134 1.03450 1.03872 1.04784 1.05659 1.06886 1.07686 1.08013 1.08501 1.09571 1.09680 1.10843 1.11461 1.12669 1.13137 1.16880 1.18565 1.21205 1.24192 1.25714 1.26105 1.26493 1.28151 1.28513 1.29585 1.30217 1.30364 1.31437 1.32422 1.32868 1.34191 1.35888 1.36075 1.37001 1.38309 1.38771 1.39819 1.40000 1.40287 1.41706 1.43361 1.43950 1.45052 1.45829 1.46109 1.47153 1.49846 1.50306 1.51782 1.52713 1.53697 1.55192 1.55442 1.57652 1.57721 1.58352 1.59345 1.60379 1.61656 1.63203 1.65712 1.68187 1.68347 1.70593 1.72553 1.74615 1.75317 1.77073 1.77886 1.81502 1.81797 1.85397 1.89073 1.98912 1.99664 2.00839 2.01176 2.01449 2.02747 2.02785 2.05885 2.08160 2.16245 2.18360 2.21117 2.23542 2.25979 2.27267 2.28468 2.29484 2.30441 2.31151 2.33551 2.34691 2.36884 2.37413 2.39476 2.43768 2.47461 2.48174 2.49838 2.54910 2.58753 2.59804 2.62110 2.64250 2.66951 2.69783 2.70425 2.71358 2.74309 2.76567 2.78219 2.82102 2.84976 2.90077 3.06262 3.06910 3.09573 3.09873 3.10124 3.11090 3.11372 3.12086 3.12851 3.13298 3.13423 3.16578 3.16651 3.17828 3.19402 3.22394 3.26169 3.27313 3.28278 3.29952 3.30178 3.30547 3.31361 3.32090 3.35636 3.36188 3.44764 3.65125 3.67581 3.68093 3.69547 3.70742 3.71192 3.73767 3.74659 3.78227 3.79891 3.80278 3.80615 3.82169 3.82502 3.84102 3.87166 3.87445 3.88799 3.89403 3.90003 3.90521 3.91850 3.92195 3.93585 3.94128 3.95164 3.98359 4.07869 4.24012 4.25537 4.38907 4.65237 4.66707 4.95661 4.97474 4.98597 4.99085 4.99829 5.01735 5.02862 5.04967 5.08964 5.32200 5.36001 5.36277 5.37615 5.40028 5.42963 5.44837 5.47225 5.54933 5.63419 5.63864 5.64613 5.65465 5.66844 5.67248 5.68843 5.75093 5.81560 6.31982 6.33800 6.38182 6.40866 6.42983 6.47851 6.54835 6.64951 6.68947 14.56737 49.85756 49.86250 49.87087 49.88695 49.89683 49.91512 49.92436 49.93855 49.96022 66.82827 66.83785 66.84877 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.984305 -0.468034 -0.414245 -0.320555 -0.846355 0.542799 0.511020 0.281684 0.308720 0.341685 -0.661172 0.373326 -0.765056 0.428351 0.277584 0.398641 -0.680608 0.314179 -0.664146 0.382577 -0.620543 0.295031 -0.685992 0.276233 0.404141 -0.560658 0.248421 0.356957 -0.785070 0.293872 0.452907 -0.00000 -3.5115 0.5669 1.0794 3.7171 -74.6813 -67.6216 -81.8634 10.4848 -1.1449 -3.0937 0.0408 7.1005 -7.1412 10.4848 -1.1449 -3.0937 27.4951 24.7302 7.2095 -72.8965 -38.0862 4.0470 -32.6902 0.0751 5.9204 9.7327 -1745.0758 -1281.9434 -753.1263 135.3128 -27.9817 38.2501 57.2773 -86.7879 -59.9308 -544.9483 -440.5180 -322.1830 -59.8782 57.5989 -6.5918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF179 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.992673 RMSD=2.116e-09 Dipole=0.0934316,1.4578377,0.0685234 Quadrupole=5.4278377,-2.8451419,-2.5826959,6.1972367,-5.3254898,-2.4351167 PG=C01 [X(B1F3H18O9)] 0 0.9743815337 -1.5640488187 -0.55504363 0 0.6211182881 -1.1970543471 0.7869707191 0 2.0707274894 -0.7684646815 -0.9493984174 0 1.2250153759 -2.906762385 -0.6371614528 0 -0.1708235143 -1.2286909252 -1.4635899944 0 -0.5509677724 -0.2600152304 -1.371387438 0 -0.9351145022 -1.8917496545 -1.3959679177 0 0.864259688 3.5388667964 -2.1654418791 0 3.8165627618 1.8632271883 -0.293824417 0 1.9325361295 1.5759658664 1.4508469299 0 -2.1844727223 -2.772079819 -1.0289596577 0 -2.3359220848 -2.4818191716 -0.0941806607 0 -1.1378068596 1.0604476367 -1.214831368 0 -0.5227317141 1.8244415489 -1.2738569727 0 -2.0526476131 -3.7251319208 -1.013881296 0 -1.6771080938 1.1647270948 -0.4045540983 0 2.8659191665 1.7167554755 -0.2674385221 0 2.7127070933 0.7998373319 -0.5688402317 0 0.6946621076 3.0723193802 -1.3421927787 0 1.5551204251 2.7382846493 -1.0242372962 0 1.3585455666 1.1738544921 2.1225027243 0 1.1761167387 0.2855132886 1.7783317564 0 -0.9760777265 2.2688636219 2.8590300103 0 -1.0356546153 2.1930642123 3.8155167802 0 -0.0754477474 1.9432788443 2.6098838912 0 -2.1556356755 -1.6531640433 1.4041767005 0 -1.1930462376 -1.5882941695 1.4857557461 0 -2.4595710712 -0.726590901 1.3722806784 0 -2.6238068276 1.1235038873 1.1332836528 0 -3.4826567524 1.556388317 1.102647977 0 -2.0890326779 1.5871290943 1.832967722 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9744,-1.564,-.555;.6211,-1.1971,.787;2.0707,-.7685,-.9494;1.225,-2.9068,-.6372;-.1708,-1.2287,-1.4636;-.551,-.26,-1.3714;-.9351,-1.8918,-1.396;.8643,3.5389,-2.1654;3.8166,1.8632,-.2938;1.9325,1.576,1.4508;-2.1845,-2.7721,-1.029;-2.3359,-2.4818,-.0942;-1.1378,1.0604,-1.2148;-.5227,1.8244,-1.2739;-2.0526,-3.7251,-1.0139;-1.6771,1.1647,-.4046;2.8659,1.7168,-.2674;2.7127,.7998,-.5688;.6947,3.0723,-1.3422;1.5551,2.7383,-1.0242;1.3585,1.1739,2.1225;1.1761,.2855,1.7783;-.9761,2.2689,2.859;-1.0357,2.1931,3.8155;-.0754,1.9433,2.6099;-2.1556,-1.6532,1.4042;-1.193,-1.5883,1.4858;-2.4596,-.7266,1.3723;-2.6238,1.1235,1.1333;-3.4827,1.5564,1.1026;-2.089,1.5871,1.833; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF179 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1081.3432830349 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) -0.0321892330 0.000000 1.435438 0.000000 1.410831 2.302180 0.000000 1.368371 2.305633 2.320568 0.000000 1.499805 2.386042 2.345368 2.333940 0.000000 2.166474 2.628752 2.703679 3.270852 1.044674 0.000000 2.112041 2.769419 3.239796 2.504436 1.014081 1.676523 0.000000 5.352126 5.586126 4.635454 6.634148 4.928854 4.130968 5.772472 0.000000 4.460095 4.554592 3.225449 5.439375 5.179533 4.974397 6.155730 3.876443 0.000000 3.847252 3.138501 3.358069 4.995520 4.558965 4.183733 5.324737 4.251087 2.583787 0.000000 3.415010 3.694543 4.703991 3.434568 2.574050 3.015968 1.571805 7.100310 7.618328 6.481104 0.000000 3.465950 3.342325 4.804742 3.627076 2.851888 3.123097 2.001273 7.126005 7.534743 6.088716 0.990454 0.000000 3.432877 3.492470 3.702711 4.653535 2.497417 1.453448 2.964686 3.324830 5.102792 4.098610 3.977226 3.903715 0.000000 3.773580 3.832081 3.681639 5.083728 3.079197 2.086928 3.740996 2.378639 4.448758 3.676152 4.893809 4.819043 0.982593 0.000000 3.747495 4.096739 5.074274 3.399224 3.158436 3.793400 2.180862 7.912024 8.136084 7.075183 0.962244 1.572234 4.876380 5.762464 0.000000 3.807790 3.504224 4.252100 5.005342 3.019752 2.057389 3.297803 3.898181 5.539006 4.079358 4.018177 3.718557 0.978912 1.588551 4.941966 0.000000 3.797935 3.826382 2.696983 4.919977 4.396389 4.098956 5.361226 3.305926 0.962223 1.960492 6.799707 6.687092 4.166307 3.536584 7.373169 4.578497 0.000000 2.934267 3.193829 1.736817 3.994593 3.637341 3.524052 4.608187 3.669902 1.557218 2.300039 6.078871 6.040135 3.913014 3.466255 6.586502 4.408017 0.977270 0.000000 4.711025 4.771404 4.098715 6.043820 4.388906 3.557654 5.225040 0.961337 3.508168 3.401834 6.522617 6.449064 2.724296 1.744682 7.338995 3.184866 2.776150 3.136041 0.000000 4.366632 4.431673 3.545242 5.667923 4.348426 3.680479 5.270358 1.555818 2.532459 2.760339 6.659482 6.576831 3.178572 2.283613 7.402152 3.647930 1.826050 2.303252 0.976250 0.000000 3.848760 2.819336 3.703564 4.927982 4.579438 4.231961 5.199850 4.921795 3.515070 0.970711 6.168881 5.650374 4.169225 3.936715 6.743383 3.949847 2.877279 3.035946 4.006123 3.519667 0.000000 2.984329 1.867840 3.058057 4.003451 3.823234 3.633339 4.390211 5.122003 3.708769 1.531236 5.340723 4.847561 3.861838 3.817099 5.857188 3.698500 3.014807 2.852167 4.211385 3.743544 0.969992 0.000000 5.491030 4.342471 5.745652 6.622331 5.618395 4.946956 5.951251 5.499552 5.751038 3.305015 6.479799 5.756702 4.252384 4.181362 7.217093 3.515899 4.984031 5.245519 4.592079 4.659086 2.681787 3.119860 0.000000 6.103928 4.838377 6.412853 7.137591 6.350221 5.758168 6.622340 6.418156 6.367063 3.844819 7.031457 6.231450 5.157292 5.128421 7.705998 4.390665 5.667422 5.934129 5.510812 5.516575 3.104397 3.561012 0.961333 0.000000 4.839448 3.697284 4.962672 5.979750 5.163688 4.575057 5.611891 5.121786 4.856509 2.347400 6.318526 5.657137 4.066503 3.911218 7.012266 3.501185 4.120915 4.380132 4.181712 4.061727 1.698791 2.237427 0.989552 1.561391 0.000000 3.693710 2.880858 4.917739 4.143353 3.513366 3.495651 3.063887 6.987069 7.135501 5.209857 2.678238 1.721699 3.906260 4.683159 3.186010 3.382456 6.274286 5.797480 6.164166 6.241132 4.567001 3.872859 4.346292 4.675724 4.326120 0.000000 2.977112 1.983069 4.153831 3.477378 3.142116 3.215565 2.909114 6.622049 6.338461 4.447811 2.950944 2.144936 3.783128 4.439769 3.398996 3.374420 5.520167 5.017912 5.769060 5.707168 3.813861 3.034747 4.100076 4.444236 3.871007 0.968216 0.000000 4.025909 3.170894 5.090732 4.729396 3.678673 3.374637 3.368199 6.462001 6.990917 4.959692 3.166332 2.290551 3.410823 4.154655 3.853648 2.710438 6.084362 5.731526 5.634649 5.819485 4.330420 3.795716 3.658405 4.064643 3.787336 0.975670 1.536065 0.000000 4.797952 4.004305 5.473186 5.847303 4.277114 3.533294 4.282587 5.374214 6.637936 4.589753 4.477040 3.819411 2.779535 3.271109 5.333461 1.806345 5.696583 5.610737 4.575817 4.972509 4.103684 3.944329 2.646708 3.295537 3.057207 2.828861 3.086286 1.872684 0.000000 5.687729 4.951976 6.360496 6.716311 5.030953 4.244405 4.962127 5.788464 7.437936 5.426411 4.996466 4.365148 3.333915 3.805363 5.866778 2.384337 6.496712 6.461329 5.072010 5.594615 4.962225 4.876048 3.142521 3.708481 3.745733 3.486134 3.908723 2.516227 0.962263 0.000000 5.001702 4.023768 5.531183 6.105695 4.740850 4.005681 4.884685 5.340271 6.282956 4.039698 5.215596 4.509013 3.235939 3.487402 6.027105 2.314003 5.383313 5.426344 4.476203 4.771649 3.484311 3.515450 1.660191 2.325352 2.187456 3.269220 3.317629 2.388060 0.995233 1.573690 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2338,-1.4461,-.3979;.7106,-.4117,-1.2446;.2311,-2.4254,-.2369;2.3989,-1.9464,-.9124;1.5126,-.8651,.9564;.7307,-.3187,1.3825;2.3579,-.3054,.9791;-3.0374,-1.2147,2.819;-2.9065,-3.0956,-.568;-2.4143,-.6835,-1.3525;3.4952,.7745,.874;3.0676,1.4211,.2575;-.3194,.4996,1.9657;-1.2096,.0893,2.0336;4.3208,.4949,.4665;-.4198,1.379,1.5474;-2.4631,-2.3034,-.2492;-1.5043,-2.492,-.261;-2.7406,-.7474,2.0331;-2.7922,-1.3803,1.2916;-2.008,.0632,-1.8212;-1.0559,-.1167,-1.7748;-2.4034,2.6104,-1.0813;-2.5312,3.1225,-1.8847;-2.3475,1.663,-1.3614;1.9092,2.1656,-.7759;1.5121,1.402,-1.2192;1.1688,2.5779,-.2925;-.4168,2.9387,.6364;-.5214,3.7313,1.1719;-1.1774,2.9185,-.0052; 0.4855795 0.4141511 0.3135142 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99267299775 -1012.99267300 1 1.009888003189e+03 -4.564839315102e+03 1.460647545113e+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. 1 Singlet-A 7.5463 164.30 0.0262 0.000 60 62 0.68625 -1012.71535203 2 Singlet-A 7.6033 163.07 0.0209 0.000 61 62 0.62869 61 63 -0.30220 3 Singlet-A 7.7668 159.63 0.0061 0.000 56 62 -0.14662 57 62 0.28269 58 62 0.53074 59 62 -0.21555 59 63 0.10025 4 Singlet-A 7.7887 159.18 0.0478 0.000 56 62 -0.11710 57 62 0.21128 58 62 0.14356 59 62 0.59555 59 63 -0.12138 59 64 0.10420 5 Singlet-A 7.8663 157.62 0.0410 0.000 56 62 -0.31089 57 62 0.41849 58 62 -0.37837 58 63 0.11117 59 62 -0.17333 6 Singlet-A 8.0819 153.41 0.0254 0.000 55 62 -0.11605 56 62 0.44410 56 63 -0.22806 56 64 -0.15593 57 62 0.26081 57 63 -0.18417 57 64 -0.12967 61 63 -0.19205 61 64 -0.16266 7 Singlet-A 8.1162 152.76 0.0244 0.000 55 62 -0.37561 55 63 0.19724 55 64 -0.10803 56 62 0.10026 61 62 0.25052 61 63 0.45220 8 Singlet-A 8.1525 152.08 0.0669 0.000 55 62 0.44334 55 63 -0.21641 55 64 0.10600 56 62 0.17631 57 62 0.15035 61 62 0.16870 61 63 0.35747 9 Singlet-A 8.1887 151.41 0.0615 0.000 54 62 0.62687 54 63 0.21869 60 63 -0.10086 10 Singlet-A 8.2126 150.97 0.0044 0.000 54 62 0.10910 60 63 0.65363 60 64 -0.15140 11 Singlet-A 8.3865 147.84 0.0202 0.000 58 62 -0.11003 58 63 -0.11355 59 62 0.20341 59 63 0.57420 59 64 -0.19812 61 64 0.10489 12 Singlet-A 8.4093 147.44 0.0062 0.000 56 62 -0.20115 56 64 -0.10464 57 62 -0.20951 57 63 -0.13738 58 63 0.45700 59 63 0.19774 61 63 0.10698 61 64 -0.28981 13 Singlet-A 8.4462 146.79 0.0016 0.000 56 62 0.19134 56 63 0.19554 57 63 0.10412 58 63 0.44448 58 64 -0.12024 61 63 -0.10802 61 64 0.37930 14 Singlet-A 8.5247 145.44 0.0155 0.000 56 62 -0.17683 56 63 -0.30056 56 64 -0.19473 57 62 -0.10835 57 63 -0.25364 57 64 -0.15349 61 64 0.45495 15 Singlet-A 8.6358 143.57 0.0021 0.000 56 63 -0.39451 57 62 -0.15989 57 63 0.48784 57 65 0.11002 16 Singlet-A 8.6773 142.88 0.0129 0.000 55 62 0.10085 59 63 -0.16758 59 66 0.11652 60 63 0.17157 60 64 0.53703 60 65 -0.16472 60 66 -0.14844 17 Singlet-A 8.7129 142.30 0.0212 0.000 53 62 0.10552 55 62 0.33267 55 63 0.50447 55 64 -0.19181 55 66 -0.13898 60 64 -0.17353 18 Singlet-A 8.7981 140.92 0.0033 0.000 55 63 0.13405 58 63 -0.11889 58 65 0.11033 59 63 0.18210 59 64 0.47452 59 66 -0.13361 60 64 0.26089 60 65 0.18038 19 Singlet-A 8.8268 140.46 0.0051 0.000 54 62 -0.11077 56 65 -0.22668 57 63 -0.16401 57 65 0.35878 57 66 -0.11031 58 65 0.16983 59 64 -0.15232 59 65 0.14167 60 65 0.33038 20 Singlet-A 8.8426 140.21 0.0062 0.000 53 62 0.46947 56 64 -0.11717 58 64 -0.35381 59 65 -0.13573 60 64 0.13640 60 65 -0.16292 PT6774.900S Fri Sep 30 00:33:51 2022 -24.65970 -24.65951 -24.64143 -19.16799 -19.16741 -19.15039 -19.14480 -19.14215 -19.13507 -19.13229 -19.12981 -19.12707 -6.87398 -1.21213 -1.17130 -1.16435 -1.07037 -1.05758 -1.04355 -1.03591 -1.03249 -1.02675 -1.01624 -1.01327 -1.01164 -0.60438 -0.59129 -0.58147 -0.56718 -0.56059 -0.55809 -0.55365 -0.54942 -0.54720 -0.54078 -0.52778 -0.51548 -0.50163 -0.45564 -0.45485 -0.44081 -0.43466 -0.43022 -0.42611 -0.41311 -0.41097 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3.13298 3.13423 3.16578 3.16651 3.17828 3.19402 3.22394 3.26169 3.27313 3.28278 3.29952 3.30178 3.30547 3.31361 3.32090 3.35636 3.36188 3.44764 3.65125 3.67581 3.68093 3.69547 3.70742 3.71192 3.73767 3.74659 3.78227 3.79891 3.80278 3.80615 3.82169 3.82502 3.84102 3.87166 3.87445 3.88799 3.89403 3.90003 3.90521 3.91850 3.92195 3.93585 3.94128 3.95164 3.98359 4.07869 4.24012 4.25537 4.38907 4.65237 4.66707 4.95661 4.97474 4.98597 4.99085 4.99829 5.01735 5.02862 5.04967 5.08964 5.32200 5.36001 5.36277 5.37615 5.40028 5.42963 5.44837 5.47225 5.54933 5.63419 5.63864 5.64613 5.65465 5.66844 5.67248 5.68843 5.75093 5.81560 6.31982 6.33800 6.38182 6.40866 6.42983 6.47851 6.54835 6.64951 6.68947 14.56737 49.85756 49.86250 49.87087 49.88695 49.89683 49.91512 49.92436 49.93855 49.96022 66.82827 66.83785 66.84877 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.984305 -0.468034 -0.414245 -0.320555 -0.846355 0.542799 0.511020 0.281684 0.308720 0.341685 -0.661172 0.373326 -0.765056 0.428351 0.277584 0.398641 -0.680608 0.314179 -0.664146 0.382577 -0.620543 0.295031 -0.685992 0.276233 0.404141 -0.560658 0.248421 0.356957 -0.785070 0.293872 0.452907 -0.00000 -3.5115 0.5669 1.0794 3.7171 -74.6813 -67.6216 -81.8634 10.4848 -1.1449 -3.0937 0.0408 7.1005 -7.1412 10.4848 -1.1449 -3.0937 27.4951 24.7302 7.2095 -72.8965 -38.0862 4.0470 -32.6902 0.0751 5.9204 9.7327 -1745.0758 -1281.9434 -753.1263 135.3128 -27.9817 38.2501 57.2773 -86.7879 -59.9308 -544.9483 -440.5180 -322.1830 -59.8782 57.5989 -6.5918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF179 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.992673 RMSD=2.116e-09 PG=C01 [X(B1F3H18O9)] 0 0.9743815337 -1.5640488187 -0.55504363 0 0.6211182881 -1.1970543471 0.7869707191 0 2.0707274894 -0.7684646815 -0.9493984174 0 1.2250153759 -2.906762385 -0.6371614528 0 -0.1708235143 -1.2286909252 -1.4635899944 0 -0.5509677724 -0.2600152304 -1.371387438 0 -0.9351145022 -1.8917496545 -1.3959679177 0 0.864259688 3.5388667964 -2.1654418791 0 3.8165627618 1.8632271883 -0.293824417 0 1.9325361295 1.5759658664 1.4508469299 0 -2.1844727223 -2.772079819 -1.0289596577 0 -2.3359220848 -2.4818191716 -0.0941806607 0 -1.1378068596 1.0604476367 -1.214831368 0 -0.5227317141 1.8244415489 -1.2738569727 0 -2.0526476131 -3.7251319208 -1.013881296 0 -1.6771080938 1.1647270948 -0.4045540983 0 2.8659191665 1.7167554755 -0.2674385221 0 2.7127070933 0.7998373319 -0.5688402317 0 0.6946621076 3.0723193802 -1.3421927787 0 1.5551204251 2.7382846493 -1.0242372962 0 1.3585455666 1.1738544921 2.1225027243 0 1.1761167387 0.2855132886 1.7783317564 0 -0.9760777265 2.2688636219 2.8590300103 0 -1.0356546153 2.1930642123 3.8155167802 0 -0.0754477474 1.9432788443 2.6098838912 0 -2.1556356755 -1.6531640433 1.4041767005 0 -1.1930462376 -1.5882941695 1.4857557461 0 -2.4595710712 -0.726590901 1.3722806784 0 -2.6238068276 1.1235038873 1.1332836528 0 -3.4826567524 1.556388317 1.102647977 0 -2.0890326779 1.5871290943 1.832967722 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9744,-1.564,-.555;.6211,-1.1971,.787;2.0707,-.7685,-.9494;1.225,-2.9068,-.6372;-.1708,-1.2287,-1.4636;-.551,-.26,-1.3714;-.9351,-1.8918,-1.396;.8643,3.5389,-2.1654;3.8166,1.8632,-.2938;1.9325,1.576,1.4508;-2.1845,-2.7721,-1.029;-2.3359,-2.4818,-.0942;-1.1378,1.0604,-1.2148;-.5227,1.8244,-1.2739;-2.0526,-3.7251,-1.0139;-1.6771,1.1647,-.4046;2.8659,1.7168,-.2674;2.7127,.7998,-.5688;.6947,3.0723,-1.3422;1.5551,2.7383,-1.0242;1.3585,1.1739,2.1225;1.1761,.2855,1.7783;-.9761,2.2689,2.859;-1.0357,2.1931,3.8155;-.0754,1.9433,2.6099;-2.1556,-1.6532,1.4042;-1.193,-1.5883,1.4858;-2.4596,-.7266,1.3723;-2.6238,1.1235,1.1333;-3.4827,1.5564,1.1026;-2.089,1.5871,1.833; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF179 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1081.3432830349 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) -0.0321892330 0.000000 1.435438 0.000000 1.410831 2.302180 0.000000 1.368371 2.305633 2.320568 0.000000 1.499805 2.386042 2.345368 2.333940 0.000000 2.166474 2.628752 2.703679 3.270852 1.044674 0.000000 2.112041 2.769419 3.239796 2.504436 1.014081 1.676523 0.000000 5.352126 5.586126 4.635454 6.634148 4.928854 4.130968 5.772472 0.000000 4.460095 4.554592 3.225449 5.439375 5.179533 4.974397 6.155730 3.876443 0.000000 3.847252 3.138501 3.358069 4.995520 4.558965 4.183733 5.324737 4.251087 2.583787 0.000000 3.415010 3.694543 4.703991 3.434568 2.574050 3.015968 1.571805 7.100310 7.618328 6.481104 0.000000 3.465950 3.342325 4.804742 3.627076 2.851888 3.123097 2.001273 7.126005 7.534743 6.088716 0.990454 0.000000 3.432877 3.492470 3.702711 4.653535 2.497417 1.453448 2.964686 3.324830 5.102792 4.098610 3.977226 3.903715 0.000000 3.773580 3.832081 3.681639 5.083728 3.079197 2.086928 3.740996 2.378639 4.448758 3.676152 4.893809 4.819043 0.982593 0.000000 3.747495 4.096739 5.074274 3.399224 3.158436 3.793400 2.180862 7.912024 8.136084 7.075183 0.962244 1.572234 4.876380 5.762464 0.000000 3.807790 3.504224 4.252100 5.005342 3.019752 2.057389 3.297803 3.898181 5.539006 4.079358 4.018177 3.718557 0.978912 1.588551 4.941966 0.000000 3.797935 3.826382 2.696983 4.919977 4.396389 4.098956 5.361226 3.305926 0.962223 1.960492 6.799707 6.687092 4.166307 3.536584 7.373169 4.578497 0.000000 2.934267 3.193829 1.736817 3.994593 3.637341 3.524052 4.608187 3.669902 1.557218 2.300039 6.078871 6.040135 3.913014 3.466255 6.586502 4.408017 0.977270 0.000000 4.711025 4.771404 4.098715 6.043820 4.388906 3.557654 5.225040 0.961337 3.508168 3.401834 6.522617 6.449064 2.724296 1.744682 7.338995 3.184866 2.776150 3.136041 0.000000 4.366632 4.431673 3.545242 5.667923 4.348426 3.680479 5.270358 1.555818 2.532459 2.760339 6.659482 6.576831 3.178572 2.283613 7.402152 3.647930 1.826050 2.303252 0.976250 0.000000 3.848760 2.819336 3.703564 4.927982 4.579438 4.231961 5.199850 4.921795 3.515070 0.970711 6.168881 5.650374 4.169225 3.936715 6.743383 3.949847 2.877279 3.035946 4.006123 3.519667 0.000000 2.984329 1.867840 3.058057 4.003451 3.823234 3.633339 4.390211 5.122003 3.708769 1.531236 5.340723 4.847561 3.861838 3.817099 5.857188 3.698500 3.014807 2.852167 4.211385 3.743544 0.969992 0.000000 5.491030 4.342471 5.745652 6.622331 5.618395 4.946956 5.951251 5.499552 5.751038 3.305015 6.479799 5.756702 4.252384 4.181362 7.217093 3.515899 4.984031 5.245519 4.592079 4.659086 2.681787 3.119860 0.000000 6.103928 4.838377 6.412853 7.137591 6.350221 5.758168 6.622340 6.418156 6.367063 3.844819 7.031457 6.231450 5.157292 5.128421 7.705998 4.390665 5.667422 5.934129 5.510812 5.516575 3.104397 3.561012 0.961333 0.000000 4.839448 3.697284 4.962672 5.979750 5.163688 4.575057 5.611891 5.121786 4.856509 2.347400 6.318526 5.657137 4.066503 3.911218 7.012266 3.501185 4.120915 4.380132 4.181712 4.061727 1.698791 2.237427 0.989552 1.561391 0.000000 3.693710 2.880858 4.917739 4.143353 3.513366 3.495651 3.063887 6.987069 7.135501 5.209857 2.678238 1.721699 3.906260 4.683159 3.186010 3.382456 6.274286 5.797480 6.164166 6.241132 4.567001 3.872859 4.346292 4.675724 4.326120 0.000000 2.977112 1.983069 4.153831 3.477378 3.142116 3.215565 2.909114 6.622049 6.338461 4.447811 2.950944 2.144936 3.783128 4.439769 3.398996 3.374420 5.520167 5.017912 5.769060 5.707168 3.813861 3.034747 4.100076 4.444236 3.871007 0.968216 0.000000 4.025909 3.170894 5.090732 4.729396 3.678673 3.374637 3.368199 6.462001 6.990917 4.959692 3.166332 2.290551 3.410823 4.154655 3.853648 2.710438 6.084362 5.731526 5.634649 5.819485 4.330420 3.795716 3.658405 4.064643 3.787336 0.975670 1.536065 0.000000 4.797952 4.004305 5.473186 5.847303 4.277114 3.533294 4.282587 5.374214 6.637936 4.589753 4.477040 3.819411 2.779535 3.271109 5.333461 1.806345 5.696583 5.610737 4.575817 4.972509 4.103684 3.944329 2.646708 3.295537 3.057207 2.828861 3.086286 1.872684 0.000000 5.687729 4.951976 6.360496 6.716311 5.030953 4.244405 4.962127 5.788464 7.437936 5.426411 4.996466 4.365148 3.333915 3.805363 5.866778 2.384337 6.496712 6.461329 5.072010 5.594615 4.962225 4.876048 3.142521 3.708481 3.745733 3.486134 3.908723 2.516227 0.962263 0.000000 5.001702 4.023768 5.531183 6.105695 4.740850 4.005681 4.884685 5.340271 6.282956 4.039698 5.215596 4.509013 3.235939 3.487402 6.027105 2.314003 5.383313 5.426344 4.476203 4.771649 3.484311 3.515450 1.660191 2.325352 2.187456 3.269220 3.317629 2.388060 0.995233 1.573690 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2338,-1.4461,-.3979;.7106,-.4117,-1.2446;.2311,-2.4254,-.2369;2.3989,-1.9464,-.9124;1.5126,-.8651,.9564;.7307,-.3187,1.3825;2.3579,-.3054,.9791;-3.0374,-1.2147,2.819;-2.9065,-3.0956,-.568;-2.4143,-.6835,-1.3525;3.4952,.7745,.874;3.0676,1.4211,.2575;-.3194,.4996,1.9657;-1.2096,.0893,2.0336;4.3208,.4949,.4665;-.4198,1.379,1.5474;-2.4631,-2.3034,-.2492;-1.5043,-2.492,-.261;-2.7406,-.7474,2.0331;-2.7922,-1.3803,1.2916;-2.008,.0632,-1.8212;-1.0559,-.1167,-1.7748;-2.4034,2.6104,-1.0813;-2.5312,3.1225,-1.8847;-2.3475,1.663,-1.3614;1.9092,2.1656,-.7759;1.5121,1.402,-1.2192;1.1688,2.5779,-.2925;-.4168,2.9387,.6364;-.5214,3.7313,1.1719;-1.1774,2.9185,-.0052; 0.4855795 0.4141511 0.3135142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.42D-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= 733 733 733 733 733 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00006939056 -1013.04252369762 -0.042454307060 -1013.04273168376 -0.000207986142 -1013.04300333329 -0.000271649531 -1013.04302140608 -0.000018072783 -1013.04302269021 -0.000001284137 -1013.04302277667 -0.000000086459 -1013.04302278986 -0.000000013184 -1013.04302279003 -0.000000000173 -1013.04302279008 -0.000000000052 -1013.04302279 10 1.009741217030e+03 -4.565063797811e+03 1.460968464189e+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. PT3071.100S Fri Sep 30 00:40:16 2022 -24.65648 -24.65597 -24.63861 -19.16482 -19.16474 -19.14899 -19.14398 -19.14134 -19.13435 -19.13129 -19.12861 -19.12627 -6.86223 -1.20697 -1.16691 -1.15979 -1.06679 -1.05414 -1.04146 -1.03380 -1.03023 -1.02459 -1.01405 -1.01104 -1.00945 -0.59977 -0.58771 -0.57776 -0.56493 -0.55832 -0.55543 -0.55156 -0.54681 -0.54463 -0.53845 -0.52442 -0.51127 -0.49778 -0.45442 -0.45326 -0.43898 -0.43315 -0.42831 -0.42396 -0.41190 -0.40981 -0.40306 -0.39802 -0.38919 -0.38661 -0.37716 -0.37607 -0.36922 -0.35647 -0.34684 -0.34077 -0.34015 -0.33404 -0.33322 -0.32582 -0.32324 -0.01812 0.00002 0.01461 0.02432 0.03956 0.04998 0.05237 0.06634 0.07834 0.09077 0.09479 0.10163 0.10737 0.11419 0.12086 0.12812 0.12920 0.13508 0.14914 0.15143 0.15298 0.15712 0.16610 0.16898 0.17133 0.17883 0.18273 0.19019 0.19705 0.19959 0.20604 0.20896 0.21356 0.21685 0.22593 0.22657 0.22769 0.23646 0.24247 0.24756 0.25407 0.25887 0.26212 0.26510 0.26958 0.27768 0.28243 0.28481 0.28696 0.29214 0.29607 0.30155 0.30389 0.30873 0.31651 0.31852 0.32991 0.33808 0.34234 0.35147 0.35717 0.36423 0.37717 0.39243 0.39435 0.40339 0.41967 0.42173 0.42719 0.43658 0.44295 0.45741 0.46405 0.46954 0.47812 0.48582 0.49588 0.50208 0.50914 0.51254 0.51832 0.52166 0.52832 0.53724 0.54076 0.54858 0.55381 0.56945 0.57551 0.58043 0.58678 0.59592 0.60218 0.61025 0.61147 0.61684 0.63302 0.64079 0.65156 0.66355 0.66623 0.67720 0.68029 0.69443 0.69839 0.70495 0.71494 0.72184 0.74394 0.75334 0.75667 0.76504 0.78496 0.79661 0.79912 0.80934 0.81693 0.82249 0.83026 0.83673 0.84008 0.84519 0.86017 0.86114 0.87116 0.87619 0.88037 0.89226 0.89601 0.90638 0.91519 0.91806 0.92109 0.93551 0.94544 0.95555 0.96288 0.97346 0.97638 0.98346 0.98869 0.99571 1.00566 1.00708 1.01681 1.02314 1.02751 1.03476 1.04041 1.05571 1.06155 1.06822 1.07735 1.08579 1.08683 1.09394 1.09557 1.10072 1.10710 1.11075 1.12499 1.13056 1.13744 1.14199 1.14422 1.15047 1.16005 1.16648 1.17754 1.18241 1.18831 1.19544 1.20348 1.21484 1.22319 1.22625 1.23505 1.24195 1.24825 1.26262 1.26679 1.27179 1.28891 1.29227 1.29523 1.30043 1.30442 1.32472 1.33178 1.33872 1.34354 1.35771 1.36370 1.37915 1.38636 1.39128 1.39358 1.39932 1.40689 1.41527 1.42350 1.42870 1.44435 1.45195 1.46063 1.46920 1.47959 1.48922 1.49622 1.49815 1.51025 1.52351 1.53067 1.53780 1.54485 1.55021 1.57822 1.58050 1.58969 1.59290 1.60640 1.61686 1.61983 1.63238 1.64481 1.64943 1.66566 1.66727 1.67588 1.68028 1.71558 1.71991 1.74987 1.76326 1.77885 1.78661 1.79675 1.79861 1.81756 1.83245 1.85778 1.88433 1.89041 1.91084 1.93337 1.96107 1.98346 2.00396 2.01982 2.03735 2.07290 2.09536 2.10424 2.14206 2.15789 2.16220 2.18540 2.18760 2.20367 2.20733 2.23137 2.24837 2.27555 2.30648 2.32401 2.33485 2.35996 2.48327 2.52790 2.62569 2.63764 2.64516 2.68929 2.71525 2.72304 2.72913 2.73959 2.74634 2.76741 2.77815 2.79437 2.79982 2.81514 2.83404 2.84614 2.86412 2.88355 2.90376 2.90890 2.96876 2.98120 3.00793 3.04978 3.09812 3.11654 3.12516 3.14654 3.16158 3.17408 3.19462 3.19600 3.22226 3.22758 3.24326 3.26541 3.28567 3.29090 3.29979 3.31317 3.33077 3.34104 3.34653 3.36122 3.36750 3.37626 3.38323 3.39835 3.40307 3.40719 3.42827 3.43289 3.43765 3.44129 3.45395 3.46123 3.46744 3.48614 3.49487 3.50777 3.51322 3.52006 3.53186 3.54610 3.54814 3.57415 3.59450 3.60525 3.63769 3.67445 3.71934 3.74528 3.77985 3.78674 3.79581 3.83106 3.85693 3.90962 3.92634 3.95853 3.98906 3.99747 4.01224 4.01624 4.02845 4.08360 4.09112 4.10280 4.12161 4.12928 4.13857 4.15972 4.16222 4.20806 4.21213 4.21348 4.22667 4.26587 4.27276 4.30732 4.31879 4.33355 4.34253 4.34983 4.36682 4.36973 4.38395 4.43327 4.61608 4.61917 4.62693 4.62778 4.64367 4.65933 4.68007 4.69254 4.69901 4.70401 4.71197 4.71500 4.73863 4.74535 4.76687 4.77809 4.78744 4.80468 4.81664 4.82399 4.83290 4.84458 4.84573 4.85646 4.87339 4.88494 4.92471 4.96039 4.97516 4.98797 4.99379 5.03133 5.04836 5.06440 5.08177 5.08267 5.09286 5.11303 5.11469 5.12430 5.13476 5.13611 5.15926 5.16908 5.17174 5.18830 5.19611 5.20972 5.22557 5.22775 5.24127 5.24633 5.25144 5.26646 5.27552 5.27807 5.29016 5.29298 5.30604 5.31113 5.32267 5.34682 5.35055 5.36793 5.38289 5.39072 5.39793 5.41211 5.41990 5.42648 5.44140 5.45093 5.46434 5.46680 5.47256 5.48376 5.49556 5.50738 5.52821 5.53783 5.54757 5.54885 5.56405 5.58002 5.58163 5.58880 5.59475 5.59794 5.60836 5.61021 5.62016 5.66003 5.66285 5.68433 5.71205 5.71890 5.73126 5.74410 5.75946 5.77769 5.78128 5.78814 5.79469 5.82415 5.84744 5.85540 5.88294 5.90478 5.92037 6.09699 6.41047 6.48331 6.49718 6.53111 6.53579 6.61984 6.64547 6.65326 6.66389 6.66750 6.68089 6.71278 6.74816 6.76068 6.79572 6.80956 6.86438 6.90437 6.91384 6.91764 6.94510 6.96019 6.96801 6.97001 6.98295 6.98853 6.99960 7.01095 7.01768 7.02391 7.03157 7.04606 7.07128 7.08417 7.10372 7.10704 7.14804 7.16255 7.19285 7.24583 7.33591 7.37784 7.43557 7.45700 7.48540 7.66935 8.03365 8.05734 14.33308 14.36238 14.36360 14.37179 14.37461 14.37709 14.38741 14.39479 14.40104 14.40477 14.41473 14.41971 14.42196 14.42457 14.42976 14.43317 14.43589 14.44480 14.44692 14.45947 14.46233 14.46910 14.48155 14.48690 14.50139 14.52235 14.61358 14.64998 14.65295 14.65528 14.66184 14.67267 14.67581 14.69461 14.70845 14.77787 14.94307 15.02358 15.03123 15.04027 15.04597 15.05400 15.05957 15.08911 15.09756 16.01533 19.35033 19.35513 19.36656 19.37221 19.38221 19.39700 19.43935 19.44530 19.45488 19.47905 19.52215 19.58880 19.60063 19.63319 19.66827 49.98048 50.00009 50.01068 50.01736 50.02280 50.03867 50.04777 50.06873 50.12071 66.99505 67.06545 67.09086 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.086386 -0.437939 -0.426794 -0.318276 -1.044303 0.664207 0.518669 0.237209 0.269843 0.326283 -0.689010 0.446079 -0.826020 0.441347 0.227870 0.415580 -0.655381 0.384520 -0.645404 0.385768 -0.656517 0.313622 -0.719516 0.235801 0.472098 -0.663700 0.292012 0.368813 -0.755049 0.250843 0.500961 -0.00000 -3.4286 0.7113 1.1742 3.6932 -73.8430 -67.5359 -81.0646 10.1510 -0.8558 -2.8869 0.3048 6.6119 -6.9167 10.1510 -0.8558 -2.8869 25.9622 25.0550 7.5846 -70.3284 -35.7689 4.4756 -31.2997 0.4504 5.8075 9.0320 -1738.4923 -1282.0318 -747.2265 130.8487 -24.1795 36.2510 56.6339 -83.7270 -58.2487 -541.6419 -436.2036 -322.7899 -57.2430 56.2979 -6.1265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF179 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0430228 RMSD=2.549e-09 Dipole=0.0190249,1.451725,0.0581544 Quadrupole=5.2440748,-2.7082714,-2.5358034,6.1089267,-4.9491494,-2.2031069 PG=C01[X(B1F3H18O9)] 0 0.9743815337 -1.5640488187 -0.55504363 0 0.6211182881 -1.1970543471 0.7869707191 0 2.0707274894 -0.7684646815 -0.9493984174 0 1.2250153759 -2.906762385 -0.6371614528 0 -0.1708235143 -1.2286909252 -1.4635899944 0 -0.5509677724 -0.2600152304 -1.371387438 0 -0.9351145022 -1.8917496545 -1.3959679177 0 0.864259688 3.5388667964 -2.1654418791 0 3.8165627618 1.8632271883 -0.293824417 0 1.9325361295 1.5759658664 1.4508469299 0 -2.1844727223 -2.772079819 -1.0289596577 0 -2.3359220848 -2.4818191716 -0.0941806607 0 -1.1378068596 1.0604476367 -1.214831368 0 -0.5227317141 1.8244415489 -1.2738569727 0 -2.0526476131 -3.7251319208 -1.013881296 0 -1.6771080938 1.1647270948 -0.4045540983 0 2.8659191665 1.7167554755 -0.2674385221 0 2.7127070933 0.7998373319 -0.5688402317 0 0.6946621076 3.0723193802 -1.3421927787 0 1.5551204251 2.7382846493 -1.0242372962 0 1.3585455666 1.1738544921 2.1225027243 0 1.1761167387 0.2855132886 1.7783317564 0 -0.9760777265 2.2688636219 2.8590300103 0 -1.0356546153 2.1930642123 3.8155167802 0 -0.0754477474 1.9432788443 2.6098838912 0 -2.1556356755 -1.6531640433 1.4041767005 0 -1.1930462376 -1.5882941695 1.4857557461 0 -2.4595710712 -0.726590901 1.3722806784 0 -2.6238068276 1.1235038873 1.1332836528 0 -3.4826567524 1.556388317 1.102647977 0 -2.0890326779 1.5871290943 1.832967722