Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 9Agua-BF3 CONF37 water 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 scrf=(smd,Solvent=Water) 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:.1161,-1.4471,-.8191;-.9731,-2.1754,-.3447;.7725,-.7998,.237;1.0112,-2.2792,-1.4714;-.4129,-.4513,-1.8018;-1.2158,.1109,-1.4622;.2909,.2542,-2.1526;-3.0712,1.2302,2.169;3.9731,.0614,-2.2422;.54,.014,3.4236;1.162,1.3167,-2.5364;.8105,2.0532,-1.9898;-2.2555,1.0816,-1.0163;-1.7309,1.9036,-1.055;2.0472,1.0932,-2.1646;-2.3852,.9335,-.052;3.5569,.5428,-1.5197;3.2973,-.145,-.8985;-2.3425,.8276,1.6856;-2.241,-.089,2.0448;.6228,-.9431,3.5027;1.1316,-1.1931,2.724;-.2006,3.0359,-.9059;-.0255,2.77,.0258;-.222,3.9979,-.9106;-1.8931,-1.6428,2.6083;-1.0034,-1.4623,2.9797;-1.7115,-2.0897,1.7738;.1435,2.0382,1.6097;.6963,1.2821,1.3854;-.7483,1.648,1.7214; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212141/Gau-18702.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212141/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF37 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 23 14 16 23 17 19 18 20 31 26 22 27 24 25 29 27 28 30 31 1.3935 1.4019 1.3853 1.4956 1.0373 1.0565 1.4907 1.4265 0.9627 0.9627 0.9639 0.9823 0.9858 1.7784 0.9758 0.9842 1.9096 1.7314 1.7414 0.9625 0.9897 1.7932 1.6891 0.9632 1.7854 0.9846 0.9623 1.753 0.9809 0.9639 0.9631 0.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 15 8 8 8 16 16 20 10 10 22 12 12 12 14 14 24 20 20 27 24 24 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 23 14 16 16 23 15 18 18 16 20 31 20 31 31 22 27 27 14 24 25 24 25 25 27 28 28 30 31 31 110.5344 110.5764 107.1699 109.2397 110.6786 108.6095 114.8062 115.2903 105.212 100.9651 106.144 106.3418 163.1277 99.3091 106.6759 103.6774 157.9984 104.8577 104.1007 103.4342 117.1996 106.4188 118.1354 114.9001 90.7969 108.9822 103.6974 100.7503 99.7211 94.609 109.0531 124.2003 93.2223 125.0727 106.1766 98.2705 100.1631 104.0199 99.9446 100.456 103.6684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 19 23 21 19 5 5 11 13 19 23 21 19 6 7 15 16 20 24 27 31 6 7 15 16 20 24 27 31 13 11 17 19 26 29 26 29 13 11 17 19 26 29 26 29 10 10 1 1 1 1 1 1 10 10 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5672 175.3868 177.3083 175.3057 171.2736 175.1904 172.3693 172.1766 185.8277 177.0727 169.7929 175.9398 184.88 186.2266 176.2551 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 7 12 12 11 11 11 6 16 6 6 6 14 14 14 13 13 13 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 12 12 14 14 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 17 23 23 23 14 14 19 19 19 19 19 19 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 23 23 9 18 9 18 14 24 25 23 23 8 20 31 8 20 31 12 24 25 27 28 27 28 27 28 24 30 24 30 24 30 20 28 20 28 30 31 30 31 30 31 50.0334 172.587 -70.566 51.9876 169.5176 -67.9288 -102.825 7.2039 22.6887 132.7176 113.173 6.6043 -12.6799 -119.2486 -8.7654 -119.3725 92.3417 -15.7077 -161.118 90.8325 -15.9203 79.0997 -154.6665 -35.9132 73.9128 -167.5431 -38.0553 71.7039 90.5857 -139.9265 -30.1673 55.7424 -53.6818 -166.045 -114.0668 140.5292 112.1885 6.7845 14.2603 -91.1437 -99.7417 158.7852 21.1245 -80.3485 136.8596 35.3866 11.4177 112.7258 -93.9711 7.3369 -5.0697 -110.2074 88.9905 -16.1472 -143.9761 110.8862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1085.0878672009 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 37 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00227 0.00256 0.00343 0.00426 0.00480 0.00505 0.00675 0.00733 0.00971 0.01207 0.01635 0.01789 0.01908 0.02213 0.02424 0.02745 0.03028 0.03134 0.03386 0.03501 0.03903 0.04006 0.04378 0.04629 0.04850 0.05178 0.05417 0.05655 0.06048 0.06266 0.06332 0.06443 0.06647 0.06781 0.06866 0.07022 0.07381 0.07482 0.07656 0.08160 0.08340 0.08743 0.09067 0.09349 0.09738 0.10436 0.10742 0.11411 0.11954 0.12109 0.12867 0.13921 0.14959 0.15439 0.15509 0.16478 0.17496 0.19053 0.24759 0.25146 0.27724 0.32812 0.34291 0.38759 0.41344 0.42121 0.45717 0.46929 0.48184 0.49032 0.49615 0.49976 0.50332 0.51478 0.51820 0.53529 0.54758 0.54833 0.54945 0.54994 0.55142 0.55147 0.56703 0.58055 0.66677 1.50006 -1.41854434e-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 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.64659 2.71437 2.62791 2.80530 1.95609 1.96140 2.85848 2.84169 1.82356 1.82489 1.82714 1.85649 1.85817 3.42004 1.84932 1.86013 3.54950 3.40600 3.34118 1.83258 1.86621 3.46064 3.31088 1.83248 3.47900 1.86422 1.82330 3.35846 1.85326 1.83147 1.82929 1.85195 1.90492 1.95003 1.89129 1.89525 1.91816 1.90419 2.02632 2.00394 1.84922 1.74798 1.79387 1.83541 2.84633 1.74833 1.88224 1.81989 2.76334 1.96182 1.83168 1.65787 2.12336 1.86306 2.17786 1.94575 1.45445 1.86618 1.80817 1.79150 1.60782 1.67542 1.75364 2.19164 1.57782 2.25812 1.85950 1.69219 1.73461 1.80613 1.77860 1.77765 1.81046 3.19313 3.07413 2.92477 3.06325 2.98191 2.90802 2.93982 2.99018 3.00527 3.24604 3.20015 3.01284 3.06898 3.23022 3.24025 3.06910 0.78175 2.95143 -1.29845 0.87123 2.90850 -1.20499 -2.02459 -0.14799 0.19673 2.07332 2.08063 0.19418 -0.14616 -2.03261 0.25830 -1.59772 1.70410 -0.15722 -2.80174 1.62013 -0.59421 1.00320 3.08403 -0.62107 1.32539 -2.95855 -0.69125 1.13215 1.51595 -2.49992 -0.67653 0.94160 -0.81381 -2.76806 -1.96473 2.49875 1.91850 0.09879 0.40652 -1.41319 -1.59616 2.87728 0.54861 -1.26114 2.46384 0.65409 0.29214 2.03352 -1.51484 0.22654 -0.29690 -2.13842 1.36635 -0.47518 -2.64111 1.80055 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00010 -0.00012 0.00001 -0.00004 0.00006 0.00015 -0.00022 0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00050 0.00002 0.00000 -0.00048 0.00005 -0.00005 0.00000 0.00001 -0.00050 0.00004 -0.00001 0.00005 -0.00000 0.00001 0.00021 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00006 -0.00001 -0.00000 -0.00003 0.00003 -0.00006 -0.00005 -0.00007 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00007 -0.00001 0.00004 0.00018 -0.00001 0.00001 -0.00078 -0.00006 0.00023 0.00004 0.00027 0.00045 0.00005 0.00042 -0.00015 -0.00001 0.00024 -0.00005 0.00018 -0.00010 -0.00009 -0.00043 -0.00004 0.00003 -0.00035 -0.00002 -0.00003 -0.00001 -0.00001 -0.00009 -0.00029 0.00004 0.00017 -0.00003 -0.00007 -0.00008 -0.00001 0.00019 -0.00002 0.00001 0.00017 0.00005 0.00010 0.00044 0.00023 0.00052 0.00031 0.00052 0.00031 0.00002 0.00005 -0.00016 -0.00013 -0.00024 -0.00023 -0.00002 -0.00001 0.00107 0.00104 -0.00047 -0.00047 -0.00051 -0.00052 -0.00111 -0.00090 -0.00083 -0.00006 0.00001 0.00061 -0.00022 0.00035 0.00064 -0.00019 0.00038 0.00019 -0.00007 -0.00008 -0.00062 -0.00058 0.00047 0.00051 0.00002 0.00006 0.00015 0.00053 -0.00056 -0.00018 -0.00048 -0.00010 0.00058 0.00047 0.00055 0.00045 0.00024 0.00035 0.00020 0.00031 0.00013 0.00023 -0.00006 0.00003 0.00004 0.00010 0.00006 0.00007 -0.00019 -0.00016 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00018 -0.00000 0.00001 0.00000 0.00014 -0.00023 0.00002 -0.00001 -0.00011 0.00016 0.00001 -0.00014 -0.00001 -0.00000 0.00011 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00005 -0.00002 0.00003 -0.00008 0.00004 -0.00014 -0.00005 0.00002 -0.00000 -0.00012 0.00007 0.00006 0.00003 0.00002 0.00007 0.00000 0.00000 -0.00005 -0.00022 -0.00001 0.00016 0.00002 0.00010 -0.00004 -0.00002 0.00005 -0.00003 -0.00014 0.00009 0.00003 -0.00001 0.00001 0.00006 -0.00015 0.00011 -0.00002 0.00021 -0.00003 -0.00001 0.00013 0.00014 -0.00021 -0.00002 -0.00001 -0.00022 0.00002 -0.00007 0.00003 0.00003 -0.00014 -0.00012 -0.00012 -0.00009 -0.00028 -0.00004 0.00011 -0.00005 0.00009 -0.00007 0.00014 -0.00002 -0.00010 -0.00021 -0.00013 -0.00024 -0.00004 -0.00011 0.00011 0.00004 -0.00008 -0.00005 0.00014 0.00020 0.00012 0.00018 0.00011 0.00008 0.00026 0.00007 0.00012 0.00025 0.00007 0.00005 0.00019 0.00002 -0.00000 -0.00011 -0.00020 -0.00027 -0.00033 -0.00029 -0.00008 -0.00004 -0.00017 -0.00013 0.00030 0.00010 0.00014 -0.00006 0.00018 -0.00001 -0.00008 0.00003 -0.00006 0.00006 0.00008 0.00006 -0.00006 -0.00008 -0.00003 -0.00005 -0.00006 0.00012 -0.00008 0.00011 0.00001 0.00013 -0.00004 -0.00037 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00032 0.00002 0.00001 -0.00048 0.00019 -0.00028 0.00002 -0.00000 -0.00061 0.00019 -0.00000 -0.00009 -0.00001 0.00001 0.00032 0.00001 0.00000 -0.00002 0.00003 -0.00006 0.00010 0.00003 -0.00002 -0.00000 -0.00005 -0.00002 -0.00019 -0.00012 -0.00001 0.00002 -0.00009 0.00009 0.00005 0.00010 0.00001 0.00011 0.00018 -0.00001 -0.00004 -0.00100 -0.00007 0.00040 0.00006 0.00037 0.00042 0.00003 0.00047 -0.00018 -0.00015 0.00033 -0.00002 0.00017 -0.00009 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1.74798 1.79389 1.83532 2.84642 1.74838 1.88234 1.81990 2.76345 1.96200 1.83167 1.65783 2.12236 1.86299 2.17826 1.94581 1.45483 1.86659 1.80820 1.79197 1.60763 1.67527 1.75397 2.19162 1.57799 2.25803 1.85947 1.69160 1.73469 1.80614 1.77845 1.77760 1.81042 3.19325 3.07427 2.92448 3.06294 2.98195 2.90797 2.93982 2.99004 3.00522 3.24606 3.20020 3.01270 3.06887 3.23030 3.24002 3.06916 0.78230 2.95162 -1.29784 0.87147 2.90917 -1.20470 -2.02468 -0.14816 0.19643 2.07295 2.08035 0.19383 -0.14607 -2.03259 0.25929 -1.59673 1.70377 -0.15750 -2.80213 1.61978 -0.59521 1.00238 3.08346 -0.62106 1.32552 -2.95770 -0.69139 1.13255 1.51679 -2.50009 -0.67615 0.94168 -0.81408 -2.76840 -1.96567 2.49788 1.91889 0.09926 0.40637 -1.41326 -1.59570 2.87791 0.54819 -1.26138 2.46355 0.65397 0.29264 2.03403 -1.51435 0.22705 -0.29657 -2.13801 1.36649 -0.47495 -2.64101 1.80074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.001658 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.044079e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 23 14 16 23 17 19 18 20 31 26 22 27 24 25 29 27 28 30 31 1.4005 1.4364 1.3906 1.4845 1.0351 1.0379 1.5126 1.5038 0.965 0.9657 0.9669 0.9824 0.9833 1.8098 0.9786 0.9843 1.8783 1.8024 1.7681 0.9698 0.9876 1.8313 1.752 0.9697 1.841 0.9865 0.9648 1.7772 0.9807 0.9692 0.968 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 15 8 8 8 16 16 20 10 10 22 12 12 12 14 14 24 20 20 27 24 24 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 23 14 16 16 23 15 18 18 16 20 31 20 31 31 22 27 27 14 24 25 24 25 25 27 28 28 30 31 31 109.1439 111.7286 108.3628 108.5901 109.9022 109.1022 116.0998 114.8175 105.9524 100.1521 102.7814 105.1611 163.0825 100.1721 107.8447 104.2722 158.328 112.4038 104.9475 94.9891 121.6595 106.7455 124.7824 111.483 83.3341 106.9242 103.6005 102.6456 92.121 95.9948 100.4762 125.5719 90.4027 129.3807 106.5416 96.9552 99.3861 103.4836 101.906 101.8521 103.7315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 19 23 21 19 5 5 11 13 19 23 21 6 7 15 16 20 24 27 31 6 7 15 16 20 24 27 13 11 17 19 26 29 26 29 13 11 17 19 26 29 26 10 10 1 1 1 1 1 1 10 10 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.9531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1349 167.5772 175.5113 170.8511 166.6174 168.4394 171.3249 172.1894 185.9846 183.3551 172.6231 175.8395 185.0779 185.6528 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 7 12 12 11 11 11 6 16 6 6 6 14 14 14 13 13 13 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 12 12 14 14 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 17 23 23 23 14 14 19 19 19 19 19 19 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 23 23 9 18 9 18 14 24 25 23 23 8 20 31 8 20 31 12 24 25 27 28 27 28 27 28 24 30 24 30 24 30 20 28 20 28 30 31 30 31 30 44.7908 169.1048 -74.396 49.918 166.645 -69.041 -116.0004 -8.4794 11.2716 118.7926 119.2113 11.1254 -8.3742 -116.4601 14.7996 -91.5428 97.6377 -9.0082 -160.5277 92.8264 -34.0455 57.4789 176.702 -35.5846 75.9392 -169.5127 -39.6054 64.8673 86.8578 -143.235 -38.7623 53.9498 -46.6279 -158.5981 -112.5705 143.1679 109.922 5.6605 23.2918 -80.9697 -91.453 164.8558 31.4331 -72.2581 141.1678 37.4766 16.7385 116.5123 -86.7942 12.9797 -17.0109 -122.5227 78.2863 -27.2255 -151.3242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0333952754 PCM SMD-Coulomb. 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5.489655 6.905440 0.000000 3.793710 3.126046 3.261531 4.830424 4.700711 4.490673 5.343155 3.546860 6.437305 2.259102 6.392311 6.305169 4.760360 5.243140 6.195029 4.023522 5.842875 4.947840 2.977409 2.108926 1.841009 2.112295 6.048391 5.292881 6.791998 0.980702 0.000000 3.064886 1.975757 3.161295 4.111491 3.884914 3.669847 4.735513 3.673231 6.560492 3.518996 6.024196 6.027984 4.052566 4.752649 6.015850 3.474905 6.016250 5.100334 3.007944 2.136074 3.085813 2.911939 5.927146 5.369403 6.765746 0.969174 1.531115 0.000000 3.968158 4.470929 3.007054 5.129654 3.886832 3.518239 3.779718 3.478249 4.740971 2.684912 3.970841 3.444760 3.470328 3.125367 3.768243 3.055151 3.802607 3.428282 2.802323 3.222507 3.376164 3.143559 2.744199 1.777221 3.276001 4.258235 3.849344 4.326526 0.000000 3.133056 3.771050 2.065329 4.222534 3.256163 3.108618 3.175078 3.934541 3.991267 2.470044 3.511940 3.213445 3.472995 3.268041 3.206382 3.165868 3.099464 2.575463 3.106008 3.290280 2.933710 2.463208 3.038625 2.192129 3.743705 3.981471 3.517150 3.888596 0.968019 0.000000 3.971554 4.171235 3.209168 5.266017 3.895714 3.337848 4.021600 2.510187 5.509894 2.660457 4.489512 3.955156 3.033746 2.886631 4.432452 2.393331 4.599589 4.099678 1.831294 2.319878 3.306643 3.196432 3.061837 2.198720 3.618485 3.575849 3.322079 3.731851 0.980009 1.532271 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 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 4.62125862e-01 2.31040747e+00 2.10473433e+00 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 -0.002586187 0.005863902 -0.003593053 -0.007863353 -0.004154852 0.006351239 0.002276729 0.005112502 0.007322108 0.007485863 -0.005814505 -0.006464148 -0.001003880 0.000631155 -0.001673511 0.003090544 -0.002597393 -0.000383363 -0.001889443 -0.003297336 0.002213297 -0.001996062 0.001128240 0.001209003 0.002520773 -0.001336321 -0.002993307 -0.000262702 0.003766658 0.000089026 0.001634013 0.002392187 -0.002416208 -0.000768932 0.001024586 0.000618279 -0.002691971 0.000683484 -0.000788206 0.001530099 0.001993683 -0.000641661 0.000335995 0.000300865 -0.000061145 -0.000213843 0.000113035 0.001564697 0.000087544 0.002870729 -0.000064138 -0.001678861 -0.002542285 0.003737471 0.000811664 0.001239310 -0.001213363 -0.000367616 -0.000553013 0.000841176 -0.001005131 -0.001288004 0.002366758 0.002221471 -0.001418294 -0.003669524 -0.001100288 -0.001379904 -0.002253320 0.000152237 -0.000418603 0.002004689 0.000013011 0.002717942 -0.000325178 -0.001630935 -0.000683299 0.001162027 0.001550039 0.000198114 0.001272283 0.000529038 -0.002118284 -0.004361711 0.000569344 0.002511103 0.000745544 0.002649390 -0.003827486 -0.000736741 -0.002398552 -0.001117917 0.000140981 0.007863353 0.002655373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04060206990 -1013.04060270738 -0.000000637478 -1013.04060270635 0.000000001035 -1013.04060271533 -0.000000008979 -1013.04060271539 -0.000000000061 -1013.04060272 5 1.009730528036e+03 -4.614842154679e+03 1.484134722767e+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) PT35800.700S Fri Sep 30 00:25:12 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 0.966069 -0.452808 -0.416783 -0.415045 -0.892384 0.529137 0.545160 0.343509 0.315217 0.306665 -0.816401 0.411387 -0.719336 0.349431 0.449364 0.412456 -0.618464 0.319692 -0.813609 0.446004 -0.605258 0.314527 -0.755590 0.390996 0.359307 -0.715951 0.405432 0.317767 -0.640742 0.293114 0.387134 -0.00000 -24.66537 -24.65878 -24.65201 -19.16534 -19.13515 -19.13288 -19.13168 -19.13126 -19.12931 -19.12846 -19.12497 -19.12361 -6.87740 -1.21597 -1.17417 -1.16925 -1.06637 -1.03076 -1.02746 -1.02411 -1.02002 -1.01461 -1.01145 -1.00633 -1.00097 -0.60216 -0.57822 -0.55646 -0.54889 -0.54137 -0.54074 -0.53780 -0.53366 -0.53217 -0.52775 -0.52635 -0.51426 -0.50438 -0.44740 -0.44427 -0.43643 -0.43155 -0.42316 -0.41528 -0.41120 -0.40528 -0.40273 -0.40044 -0.39568 -0.38993 -0.38289 -0.38026 -0.37575 -0.33516 -0.33270 -0.33255 -0.32965 -0.32921 -0.32863 -0.32391 -0.32148 -0.00706 0.02014 0.02545 0.02805 0.05814 0.06480 0.06764 0.08103 0.08591 0.10714 0.11435 0.12009 0.12468 0.12806 0.13072 0.13469 0.14464 0.15204 0.15851 0.16696 0.16933 0.17105 0.18308 0.18642 0.18715 0.19112 0.19394 0.20337 0.20408 0.21215 0.21638 0.21876 0.22097 0.22746 0.23503 0.23986 0.24060 0.24777 0.25534 0.25630 0.25860 0.26238 0.26745 0.27360 0.27641 0.28107 0.28554 0.28739 0.29332 0.29777 0.30743 0.31126 0.32227 0.32729 0.33498 0.34120 0.34897 0.35468 0.36820 0.37236 0.38104 0.40003 0.41177 0.42167 0.43709 0.44323 0.45923 0.47318 0.47693 0.48834 0.49583 0.51654 0.52133 0.52641 0.53284 0.53845 0.54988 0.55080 0.55677 0.57197 0.57381 0.59013 0.59172 0.60301 0.60844 0.61508 0.62521 0.64261 0.65048 0.65486 0.67006 0.69857 0.70110 0.70873 0.71359 0.79339 0.92788 0.93372 0.95074 0.96493 0.97248 0.98462 0.99778 1.00218 1.00366 1.01040 1.01340 1.01804 1.03305 1.04077 1.04778 1.05720 1.06804 1.07062 1.07613 1.08207 1.08696 1.10163 1.10343 1.10782 1.12034 1.13957 1.15067 1.16655 1.19140 1.22967 1.24512 1.26343 1.26993 1.27406 1.28768 1.30591 1.31051 1.31350 1.32153 1.32674 1.33554 1.35004 1.35980 1.37379 1.38230 1.39166 1.39554 1.40144 1.40763 1.41455 1.42559 1.42980 1.45279 1.45841 1.47102 1.47270 1.49828 1.50294 1.52007 1.52568 1.53236 1.54268 1.55974 1.57035 1.58972 1.60034 1.60896 1.61009 1.62586 1.63575 1.66418 1.67590 1.69243 1.70307 1.71207 1.72384 1.73478 1.74502 1.75237 1.77015 1.78124 1.80387 1.84232 1.85170 1.86716 1.99739 2.01052 2.02492 2.04096 2.04263 2.05447 2.07992 2.11762 2.16671 2.18042 2.18900 2.20991 2.22688 2.24048 2.26991 2.30642 2.33130 2.33731 2.36686 2.39089 2.40024 2.42164 2.44594 2.45203 2.47471 2.53081 2.56412 2.60352 2.62656 2.68082 2.68967 2.70870 2.72482 2.72648 2.73631 2.75788 2.77442 2.79441 2.80636 2.83524 2.88505 2.90922 2.94819 3.07555 3.07989 3.09122 3.09799 3.11257 3.11318 3.12369 3.12539 3.14071 3.14780 3.14905 3.15569 3.16847 3.17256 3.17845 3.20537 3.24388 3.29837 3.30425 3.30921 3.32628 3.33283 3.34302 3.34506 3.36084 3.38035 3.46878 3.61047 3.66413 3.68322 3.70313 3.70799 3.71623 3.74638 3.74926 3.78826 3.79306 3.80308 3.81186 3.81612 3.82912 3.83772 3.88243 3.89575 3.89859 3.90947 3.91659 3.92363 3.92932 3.93605 3.94814 3.96001 3.96981 3.97122 4.08187 4.23303 4.24427 4.38379 4.64607 4.66251 4.99062 5.00591 5.01109 5.01576 5.02555 5.03114 5.04169 5.10348 5.12253 5.36890 5.37247 5.39107 5.42060 5.43519 5.43552 5.46399 5.48852 5.56984 5.61700 5.62878 5.65751 5.66529 5.67292 5.68726 5.69360 5.72926 5.75785 6.32606 6.34068 6.37170 6.41087 6.43862 6.49535 6.56641 6.64278 6.66379 14.56455 49.87141 49.88658 49.90133 49.91484 49.92007 49.93450 49.93570 49.96213 49.99518 66.82522 66.83388 66.85697 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 1.017032 -0.448392 -0.463305 -0.391387 -0.870586 0.552372 0.531197 0.353130 0.324338 0.317307 -0.774854 0.395700 -0.726151 0.345239 0.411652 0.414169 -0.652400 0.319535 -0.808574 0.427246 -0.643926 0.331521 -0.736561 0.370772 0.363148 -0.700037 0.378493 0.324821 -0.656643 0.303951 0.391191 -0.00000 6.67544174e-01 2.71870948e+00 1.63863960e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6967 6.9103 4.1650 8.2449 -92.8733 -71.6192 -98.6926 -9.9631 6.1090 -2.7908 -5.1450 16.1091 -10.9642 -9.9631 6.1090 -2.7908 36.3041 79.5519 -3.3907 19.2535 40.2617 15.4637 3.7588 -5.5443 35.2848 -17.1155 -2192.5910 -1133.2420 -1044.7697 -166.5370 77.8382 -4.6306 -9.3295 11.7017 32.2026 -345.8949 -493.9905 -423.0316 2.7218 88.5488 -44.3696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0406027 8.76E-9 1.564E-5 6.3172718,2.3789169,-8.6961887,-8.4475028,-6.6838731,3.9285304 C01 [X(B1F3H18O9)] 0.1288694 3.1432807 0.7907687 -0.000028978 -0.000034606 0.000032210 0.000017504 0.000011225 -0.000007141 0.000018603 0.000006383 0.000017797 0.000011328 -0.000007015 -0.000019532 -0.000032652 -0.000010771 -0.000034144 -0.000024359 0.000022690 0.000012303 0.000036298 0.000027142 -0.000003694 -0.000022040 0.000002167 -0.000009571 0.000004955 -0.000009121 -0.000006474 0.000010354 0.000011509 -0.000004943 -0.000013023 -0.000028330 -0.000029362 0.000005268 -0.000010819 0.000023482 0.000006351 -0.000002605 -0.000016685 0.000009023 -0.000005028 0.000007346 -0.000020109 0.000010771 -0.000004579 -0.000014981 0.000004769 0.000023570 0.000011607 0.000012587 0.000005471 -0.000017837 -0.000015987 -0.000001242 0.000045457 0.000000963 -0.000000608 0.000005065 0.000021731 0.000004998 -0.000005336 -0.000009655 0.000011969 -0.000002286 0.000003087 -0.000008302 0.000002982 0.000012076 0.000001798 -0.000010968 0.000010938 -0.000002694 -0.000004853 0.000002878 -0.000004431 -0.000020404 -0.000020818 0.000017425 0.000018251 0.000017605 -0.000002944 0.000009066 -0.000008053 -0.000006533 0.000014877 0.000001459 -0.000006735 0.000001148 -0.000010194 0.000008747 -0.000010311 -0.000006978 0.000002498 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:.1232,-1.5007,-.8352;-.9395,-2.1754,-.2214;.9321,-.8777,.1752;.9241,-2.3651,-1.5736;-.4394,-.4673,-1.7404;-1.2146,.1011,-1.3564;.2536,.2098,-2.1126;-2.9592,1.336,2.3838;3.9073,.0469,-1.2109;.8276,-.0287,3.1511;1.1823,1.3125,-2.5402;.7468,2.0817,-2.1115;-2.2637,1.0971,-.9141;-1.7707,1.9335,-1.0374;1.9871,1.1399,-2.0022;-2.364,1.0162,.0617;3.2147,.584,-.8053;2.6265,-.0529,-.3708;-2.2885,.9237,1.8257;-2.1952,-.0095,2.1353;.8939,-.9872,3.0435;1.0793,-1.0983,2.0982;-.3066,3.1099,-1.0586;-.0308,2.7938,-.1657;-.2954,4.0741,-1.0242;-1.7761,-1.6678,2.5147;-.8637,-1.491,2.8279;-1.6449,-2.0071,1.6164;.3059,1.8413,1.2965;.682,1.0306,.9245;-.595,1.5737,1.5743; Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 9Agua-BF3 CONF37 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:.1232,-1.5007,-.8352;-.9395,-2.1754,-.2214;.9321,-.8777,.1752;.9241,-2.3651,-1.5736;-.4394,-.4673,-1.7404;-1.2146,.1011,-1.3564;.2536,.2098,-2.1126;-2.9592,1.336,2.3838;3.9073,.0469,-1.2109;.8276,-.0287,3.1511;1.1823,1.3125,-2.5402;.7468,2.0817,-2.1115;-2.2637,1.0971,-.9141;-1.7707,1.9335,-1.0374;1.9871,1.1399,-2.0022;-2.364,1.0162,.0617;3.2147,.584,-.8053;2.6265,-.0529,-.3708;-2.2885,.9237,1.8257;-2.1952,-.0095,2.1353;.8939,-.9872,3.0435;1.0793,-1.0983,2.0982;-.3066,3.1099,-1.0586;-.0308,2.7938,-.1657;-.2954,4.0741,-1.0242;-1.7761,-1.6678,2.5147;-.8637,-1.491,2.8279;-1.6449,-2.0071,1.6164;.3059,1.8413,1.2965;.682,1.0306,.9245;-.595,1.5737,1.5743; Optimization 9Agua-BF3 CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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/water/CONF37/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 23 14 16 23 17 19 18 20 31 26 22 27 24 25 29 27 28 30 31 1.4005 1.4364 1.3906 1.4845 1.0351 1.0379 1.5126 1.5038 0.965 0.9657 0.9669 0.9824 0.9833 1.8098 0.9786 0.9843 1.8783 1.8024 1.7681 0.9698 0.9876 1.8313 1.752 0.9697 1.841 0.9865 0.9648 1.7772 0.9807 0.9692 0.968 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 15 8 8 8 16 16 20 10 10 22 12 12 12 14 14 24 20 20 27 24 24 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 23 14 16 16 23 15 18 18 16 20 31 20 31 31 22 27 27 14 24 25 24 25 25 27 28 28 30 31 31 109.1439 111.7286 108.3628 108.5901 109.9022 109.1022 116.0998 114.8175 105.9524 100.1521 102.7814 105.1611 163.0825 100.1721 107.8447 104.2722 158.328 112.4038 104.9475 94.9891 121.6595 106.7455 124.7824 111.483 83.3341 106.9242 103.6005 102.6456 92.121 95.9948 100.4762 125.5719 90.4027 129.3807 106.5416 96.9552 99.3861 103.4836 101.906 101.8521 103.7315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 19 23 21 19 5 5 11 13 19 23 21 19 6 7 15 16 20 24 27 31 6 7 15 16 20 24 27 31 13 11 17 19 26 29 26 29 13 11 17 19 26 29 26 29 10 10 1 1 1 1 1 1 10 10 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.9531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1349 167.5772 175.5113 170.8511 166.6174 168.4394 171.3249 172.1894 185.9846 183.3551 172.6231 175.8395 185.0779 185.6528 175.8465 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 7 12 12 11 11 11 6 16 6 6 6 14 14 14 13 13 13 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 12 12 14 14 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 17 23 23 23 14 14 19 19 19 19 19 19 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 23 23 9 18 9 18 14 24 25 23 23 8 20 31 8 20 31 12 24 25 27 28 27 28 27 28 24 30 24 30 24 30 20 28 20 28 30 31 30 31 30 31 44.7908 169.1048 -74.396 49.918 166.645 -69.041 -116.0004 -8.4794 11.2716 118.7926 119.2113 11.1254 -8.3742 -116.4601 14.7996 -91.5428 97.6377 -9.0082 -160.5277 92.8264 -34.0455 57.4789 176.702 -35.5846 75.9392 -169.5127 -39.6054 64.8673 86.8578 -143.235 -38.7623 53.9498 -46.6279 -158.5981 -112.5705 143.1679 109.922 5.6605 23.2918 -80.9697 -91.453 164.8558 31.4331 -72.2581 141.1678 37.4766 16.7385 116.5123 -86.7942 12.9797 -17.0109 -122.5227 78.2863 -27.2255 -151.3242 103.164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00067 0.00073 0.00129 0.00139 0.00216 0.00235 0.00276 0.00333 0.00425 0.00479 0.00596 0.00611 0.00719 0.00789 0.00809 0.00865 0.00891 0.00971 0.00973 0.01079 0.01153 0.01161 0.01222 0.01282 0.01357 0.01386 0.01525 0.01651 0.01699 0.01770 0.01850 0.01891 0.02055 0.02125 0.02167 0.02242 0.02427 0.02681 0.02787 0.02992 0.03251 0.03535 0.03823 0.04200 0.04551 0.04711 0.05113 0.05586 0.05741 0.06198 0.07091 0.07532 0.07637 0.07931 0.09104 0.09842 0.10567 0.13951 0.15017 0.17978 0.18917 0.23354 0.24993 0.28258 0.29286 0.32534 0.34189 0.39207 0.42508 0.42809 0.44614 0.45213 0.45405 0.45819 0.46367 0.47413 0.49554 0.50328 0.50641 0.50865 0.51699 0.52154 0.52559 0.52680 0.52779 1.27525 Angle between quadratic step and forces= 76.99 degrees. 1 2 3 0.00151817 0.00001465 0.00000000 0.00000878 0.00000383 0.00000383 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.64659 2.71437 2.62791 2.80530 1.95609 1.96140 2.85848 2.84169 1.82356 1.82489 1.82714 1.85649 1.85817 3.42004 1.84932 1.86013 3.54950 3.40600 3.34118 1.83258 1.86621 3.46064 3.31088 1.83248 3.47900 1.86422 1.82330 3.35846 1.85326 1.83147 1.82929 1.85195 1.90492 1.95003 1.89129 1.89525 1.91816 1.90419 2.02632 2.00394 1.84922 1.74798 1.79387 1.83541 2.84633 1.74833 1.88224 1.81989 2.76334 1.96182 1.83168 1.65787 2.12336 1.86306 2.17786 1.94575 1.45445 1.86618 1.80817 1.79150 1.60782 1.67542 1.75364 2.19164 1.57782 2.25812 1.85950 1.69219 1.73461 1.80613 1.77860 1.77765 1.81046 3.19313 3.07413 2.92477 3.06325 2.98191 2.90802 2.93982 2.99018 3.00527 3.24604 3.20015 3.01284 3.06898 3.23022 3.24025 3.06910 0.78175 2.95143 -1.29845 0.87123 2.90850 -1.20499 -2.02459 -0.14799 0.19673 2.07332 2.08063 0.19418 -0.14616 -2.03261 0.25830 -1.59772 1.70410 -0.15722 -2.80174 1.62013 -0.59421 1.00320 3.08403 -0.62107 1.32539 -2.95855 -0.69125 1.13215 1.51595 -2.49992 -0.67653 0.94160 -0.81381 -2.76806 -1.96473 2.49875 1.91850 0.09879 0.40652 -1.41319 -1.59616 2.87728 0.54861 -1.26114 2.46384 0.65409 0.29214 2.03352 -1.51484 0.22654 -0.29690 -2.13842 1.36635 -0.47518 -2.64111 1.80055 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00020 0.00010 0.00007 0.00040 0.00013 -0.00133 -0.00032 0.00003 0.00001 0.00002 0.00001 -0.00006 0.00028 0.00003 0.00022 -0.00077 0.00124 -0.00152 0.00006 -0.00008 0.00034 0.00117 0.00002 -0.00067 -0.00008 0.00000 0.00101 0.00006 0.00002 0.00001 -0.00008 -0.00008 0.00009 0.00014 -0.00007 0.00002 -0.00010 -0.00002 -0.00034 -0.00029 0.00005 0.00004 -0.00025 0.00093 0.00014 -0.00017 -0.00003 0.00106 0.00005 -0.00002 -0.00085 -0.00694 -0.00004 0.00656 -0.00081 0.00057 0.00114 -0.00006 0.00122 -0.00031 -0.00106 0.00027 0.00094 0.00029 -0.00043 0.00016 -0.00143 0.00029 -0.00003 0.00056 -0.00041 -0.00003 -0.00012 0.00003 -0.00039 0.00093 0.00004 -0.00127 0.00025 -0.00129 -0.00004 0.00025 0.00038 -0.00021 -0.00081 -0.00028 -0.00081 -0.00013 0.00087 0.00012 0.00087 0.00012 0.00101 0.00026 0.00050 0.00026 -0.00001 -0.00025 -0.00066 -0.00062 0.00011 0.00015 -0.00106 -0.00105 -0.00050 -0.00004 -0.00058 -0.00011 0.00164 0.00177 0.00281 -0.00058 -0.00072 0.00759 -0.00056 0.00094 0.00742 -0.00073 0.00077 -0.00021 -0.00048 -0.00080 -0.00999 -0.00975 0.00020 0.00044 -0.00056 -0.00032 0.00765 0.00733 0.00090 0.00059 0.00005 -0.00026 -0.00022 -0.00005 -0.00013 0.00004 -0.00022 -0.00014 -0.00125 -0.00117 -0.00159 -0.00151 -0.00015 0.00020 0.00010 0.00007 0.00040 0.00013 -0.00133 -0.00032 0.00003 0.00001 0.00002 0.00001 -0.00006 0.00028 0.00004 0.00022 -0.00077 0.00124 -0.00152 0.00006 -0.00008 0.00033 0.00117 0.00002 -0.00067 -0.00008 0.00000 0.00102 0.00006 0.00002 0.00001 -0.00008 -0.00008 0.00009 0.00014 -0.00007 0.00002 -0.00010 -0.00002 -0.00034 -0.00029 0.00005 0.00004 -0.00025 0.00093 0.00014 -0.00017 -0.00004 0.00106 0.00005 -0.00002 -0.00085 -0.00693 -0.00007 0.00657 -0.00082 0.00058 0.00114 -0.00006 0.00122 -0.00031 -0.00106 0.00027 0.00094 0.00029 -0.00043 0.00016 -0.00143 0.00029 -0.00003 0.00056 -0.00041 -0.00003 -0.00012 0.00003 -0.00039 0.00093 0.00004 -0.00127 0.00025 -0.00129 -0.00004 0.00025 0.00038 -0.00021 -0.00081 -0.00028 -0.00081 -0.00013 0.00087 0.00012 0.00087 0.00012 0.00101 0.00026 0.00050 0.00026 -0.00001 -0.00025 -0.00066 -0.00062 0.00011 0.00015 -0.00106 -0.00105 -0.00050 -0.00004 -0.00058 -0.00011 0.00164 0.00177 0.00281 -0.00058 -0.00072 0.00758 -0.00055 0.00094 0.00741 -0.00072 0.00077 -0.00021 -0.00048 -0.00080 -0.00999 -0.00975 0.00020 0.00044 -0.00056 -0.00032 0.00766 0.00734 0.00090 0.00058 0.00005 -0.00027 -0.00022 -0.00005 -0.00013 0.00004 -0.00022 -0.00013 -0.00125 -0.00116 -0.00159 -0.00151 2.64644 2.71456 2.62801 2.80537 1.95649 1.96153 2.85715 2.84138 1.82359 1.82490 1.82716 1.85650 1.85811 3.42032 1.84936 1.86035 3.54873 3.40723 3.33966 1.83264 1.86613 3.46098 3.31205 1.83250 3.47833 1.86414 1.82330 3.35948 1.85332 1.83149 1.82930 1.85186 1.90484 1.95012 1.89143 1.89518 1.91818 1.90409 2.02630 2.00360 1.84892 1.74804 1.79391 1.83516 2.84726 1.74847 1.88208 1.81986 2.76441 1.96187 1.83166 1.65702 2.11643 1.86299 2.18443 1.94493 1.45503 1.86731 1.80810 1.79272 1.60751 1.67436 1.75391 2.19258 1.57811 2.25769 1.85966 1.69076 1.73490 1.80610 1.77916 1.77724 1.81042 3.19301 3.07417 2.92438 3.06418 2.98195 2.90675 2.94007 2.98889 3.00523 3.24630 3.20054 3.01263 3.06817 3.22993 3.23944 3.06897 0.78262 2.95156 -1.29758 0.87135 2.90951 -1.20474 -2.02409 -0.14774 0.19672 2.07307 2.07997 0.19355 -0.14604 -2.03246 0.25725 -1.59877 1.70360 -0.15726 -2.80232 1.62002 -0.59257 1.00496 3.08684 -0.62165 1.32467 -2.95098 -0.69180 1.13309 1.52337 -2.50064 -0.67576 0.94140 -0.81429 -2.76886 -1.97471 2.48900 1.91870 0.09923 0.40596 -1.41351 -1.58850 2.88462 0.54951 -1.26056 2.46389 0.65382 0.29192 2.03347 -1.51497 0.22658 -0.29711 -2.13856 1.36511 -0.47634 -2.64269 1.79905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.010140 0.001521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.738072e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1107.9610337662 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) -0.0358174576 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.400513 0.000000 1.436380 2.311719 0.000000 1.390632 2.310267 2.295783 0.000000 1.484502 2.339900 2.391376 2.342813 0.000000 2.151107 2.558660 2.812849 3.271653 1.035119 0.000000 2.138804 3.269489 2.622394 2.714849 1.037928 1.655091 0.000000 5.282955 4.816243 4.991982 6.666226 5.158421 4.307796 5.639798 0.000000 4.105499 5.423000 3.409991 3.853383 4.408912 5.124268 3.766839 7.856939 0.000000 4.307420 4.370953 3.096449 5.271727 5.071927 4.950305 5.300301 4.097691 5.340144 0.000000 3.455792 4.695164 3.497531 3.811271 2.537207 2.934994 1.503759 6.434102 3.285430 5.857928 0.000000 3.853715 4.953717 3.744493 4.482738 2.835877 2.887918 1.935772 5.873460 3.865252 5.670561 0.982412 0.000000 3.528749 3.597667 3.911416 4.752254 2.541242 1.512644 2.925775 3.378893 6.266699 5.229712 3.816436 3.386122 0.000000 3.927032 4.270886 4.083914 5.101746 2.833788 1.941301 2.867924 3.670681 5.985750 5.305238 3.371124 2.741078 0.978619 0.000000 3.436375 4.767378 3.150383 3.687675 2.922292 3.427448 1.970388 6.613686 2.346884 5.409868 0.983303 1.561188 4.388029 3.960052 0.000000 3.650428 3.506591 3.803150 4.991934 3.025289 2.041950 3.497122 2.418330 6.472133 4.563218 4.408439 3.941496 0.984340 1.549703 4.817428 0.000000 3.728803 5.021231 2.882443 3.812370 3.915635 4.489551 3.258415 6.989487 0.965690 4.661235 2.769659 3.168583 5.503441 5.170097 1.802375 5.662262 0.000000 2.928822 4.152543 1.962018 3.113034 3.383365 3.968546 2.955248 6.380943 1.534959 3.954818 2.942106 3.334628 5.052856 4.870912 2.119671 5.122057 0.969761 0.000000 4.332960 3.951607 4.042426 5.717722 4.250998 3.457725 4.741556 0.964985 6.955394 3.517638 5.590979 5.104493 2.745491 3.079874 5.742889 1.768076 6.109289 5.471351 0.000000 4.052513 3.438374 3.791535 5.388424 4.279394 3.628472 4.908098 1.567037 6.959934 3.189024 5.917388 5.573479 3.244748 3.744537 5.994325 2.319541 6.186034 5.434283 0.987555 0.000000 3.987696 3.928404 2.870639 4.818361 4.993307 4.998930 5.331795 4.547381 5.315046 0.966881 6.045585 6.001144 5.475163 5.681961 5.583797 4.849608 4.761136 3.941113 3.906649 3.365014 0.000000 3.111358 3.258202 1.941171 3.887228 4.175970 4.316768 4.485898 4.724003 4.500988 1.521886 5.228429 5.286197 5.006882 5.210185 4.758841 4.524865 3.977488 3.095570 3.937540 3.450955 0.969706 0.000000 4.635936 5.388530 4.353988 5.635200 3.643996 3.156894 3.136111 4.693892 5.211692 5.372008 2.764525 1.809807 2.811084 1.878313 3.167373 3.141930 4.340965 4.367973 4.126360 4.847492 5.920675 5.440047 0.000000 4.349065 5.051941 3.810922 5.432151 3.644332 3.173277 3.247804 4.147312 4.913903 4.438969 3.050255 2.213109 2.902479 2.127744 3.190620 2.942019 3.978186 3.899619 3.544052 4.223444 5.044804 4.637396 0.986504 0.000000 5.593623 6.333695 5.240714 6.576628 4.599730 4.091406 4.051968 5.119249 5.823709 5.960434 3.479681 2.497585 3.570456 2.599746 3.843912 3.848231 4.954769 5.098658 4.692487 5.501527 6.601295 6.196112 0.964848 1.564006 0.000000 3.854534 2.905856 3.664937 4.948899 4.618836 4.293008 5.390467 3.231023 7.008643 3.141833 6.571630 6.467263 4.431667 5.058374 6.515178 3.683305 6.403240 5.506084 2.729998 1.752044 2.805608 2.941244 6.144438 5.489655 6.905440 0.000000 3.793710 3.126046 3.261531 4.830424 4.700711 4.490673 5.343155 3.546860 6.437305 2.259102 6.392311 6.305169 4.760360 5.243140 6.195029 4.023522 5.842875 4.947840 2.977409 2.108926 1.841009 2.112295 6.048391 5.292881 6.791998 0.980702 0.000000 3.064886 1.975757 3.161295 4.111491 3.884914 3.669847 4.735513 3.673231 6.560492 3.518996 6.024196 6.027984 4.052566 4.752649 6.015850 3.474905 6.016250 5.100334 3.007944 2.136074 3.085813 2.911939 5.927146 5.369403 6.765746 0.969174 1.531115 0.000000 3.968158 4.470929 3.007054 5.129654 3.886832 3.518239 3.779718 3.478249 4.740971 2.684912 3.970841 3.444760 3.470328 3.125367 3.768243 3.055151 3.802607 3.428282 2.802323 3.222507 3.376164 3.143559 2.744199 1.777221 3.276001 4.258235 3.849344 4.326526 0.000000 3.133056 3.771050 2.065329 4.222534 3.256163 3.108618 3.175078 3.934541 3.991267 2.470044 3.511940 3.213445 3.472995 3.268041 3.206382 3.165868 3.099464 2.575463 3.106008 3.290280 2.933710 2.463208 3.038625 2.192129 3.743705 3.981471 3.517150 3.888596 0.968019 0.000000 3.971554 4.171235 3.209168 5.266017 3.895714 3.337848 4.021600 2.510187 5.509894 2.660457 4.489512 3.955156 3.033746 2.886631 4.432452 2.393331 4.599589 4.099678 1.831294 2.319878 3.306643 3.196432 3.061837 2.198720 3.618485 3.575849 3.322079 3.731851 0.980009 1.532271 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:.138,-1.4763,-.9112;-1.1267,-1.4554,-1.5124;-.0062,-1.2376,.4978;.7733,-2.7002,-1.0908;.9645,-.4056,-1.5231;.5028,.5129,-1.6443;1.8593,-.2127,-1.0339;-2.7904,2.8547,-.1515;2.902,-2.0878,2.0623;-2.0434,-.133,2.5516;3.0789,.221,-.2685;2.8283,1.1462,-.0533;.0262,1.9421,-1.7798;.6902,2.3991,-1.2248;2.9916,-.2724,.5776;-.8139,2.0291,-1.2741;2.4523,-1.2353,2.0026;1.5764,-1.4394,1.6398;-2.1845,2.1036,-.1597;-2.741,1.2897,-.2159;-2.2986,-1.0006,2.2094;-1.5147,-1.2917,1.7185;1.887,2.6716,.1969;1.2063,2.3591,.839;2.2397,3.4972,.5506;-3.4718,-.3024,-.2416;-3.1955,-.5745,.6592;-2.8399,-.7571,-.8188;-.1337,1.5318,1.6625;.0272,.6069,1.4263;-.8992,1.7844,1.1051; 0.5070382 0.4300594 0.3606091 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= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04060271541 -1013.04060272 1 1.009730503234e+03 -4.614842177971e+03 1.484134770862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.40D+01 1.06D+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= 2.01D+00 1.37D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.45D-02 2.07D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.35D-04 9.03D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.30D-07 3.37D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.89D-10 1.04D-06. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.45D-13 3.39D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.799 -0.259 117.250 2.538 -1.350 111.920 111.503 -1.069 111.259 2.349 -0.029 104.526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11239.600S Fri Sep 30 00:48:39 2022 -24.66537 -24.65878 -24.65201 -19.16533 -19.13515 -19.13288 -19.13168 -19.13126 -19.12931 -19.12846 -19.12497 -19.12361 -6.87740 -1.21597 -1.17417 -1.16925 -1.06637 -1.03076 -1.02746 -1.02411 -1.02002 -1.01461 -1.01145 -1.00633 -1.00097 -0.60216 -0.57821 -0.55646 -0.54889 -0.54137 -0.54074 -0.53780 -0.53366 -0.53217 -0.52775 -0.52635 -0.51426 -0.50438 -0.44740 -0.44427 -0.43643 -0.43155 -0.42316 -0.41528 -0.41120 -0.40528 -0.40273 -0.40044 -0.39568 -0.38993 -0.38289 -0.38026 -0.37575 -0.33516 -0.33270 -0.33255 -0.32965 -0.32921 -0.32863 -0.32391 -0.32148 -0.00706 0.02014 0.02545 0.02805 0.05814 0.06480 0.06764 0.08103 0.08591 0.10714 0.11435 0.12009 0.12468 0.12806 0.13072 0.13469 0.14464 0.15204 0.15851 0.16696 0.16933 0.17105 0.18308 0.18642 0.18715 0.19112 0.19394 0.20337 0.20408 0.21215 0.21638 0.21876 0.22097 0.22746 0.23503 0.23986 0.24060 0.24777 0.25534 0.25630 0.25860 0.26238 0.26745 0.27360 0.27641 0.28107 0.28554 0.28739 0.29332 0.29777 0.30743 0.31126 0.32227 0.32729 0.33498 0.34120 0.34897 0.35468 0.36820 0.37236 0.38104 0.40003 0.41177 0.42167 0.43709 0.44323 0.45923 0.47318 0.47693 0.48834 0.49583 0.51654 0.52133 0.52641 0.53284 0.53845 0.54988 0.55080 0.55677 0.57197 0.57381 0.59013 0.59172 0.60301 0.60844 0.61508 0.62521 0.64261 0.65048 0.65486 0.67006 0.69857 0.70110 0.70873 0.71359 0.79339 0.92788 0.93372 0.95074 0.96493 0.97248 0.98462 0.99778 1.00218 1.00366 1.01040 1.01340 1.01804 1.03305 1.04077 1.04778 1.05720 1.06804 1.07062 1.07613 1.08207 1.08696 1.10163 1.10343 1.10782 1.12034 1.13957 1.15067 1.16655 1.19140 1.22967 1.24512 1.26343 1.26993 1.27406 1.28768 1.30591 1.31051 1.31350 1.32153 1.32674 1.33554 1.35004 1.35980 1.37379 1.38230 1.39166 1.39554 1.40144 1.40763 1.41455 1.42559 1.42980 1.45279 1.45841 1.47102 1.47270 1.49828 1.50294 1.52007 1.52568 1.53236 1.54268 1.55974 1.57035 1.58972 1.60034 1.60896 1.61009 1.62586 1.63575 1.66418 1.67590 1.69243 1.70307 1.71207 1.72384 1.73478 1.74502 1.75237 1.77015 1.78124 1.80387 1.84232 1.85170 1.86716 1.99739 2.01052 2.02492 2.04096 2.04263 2.05447 2.07992 2.11762 2.16671 2.18042 2.18900 2.20991 2.22688 2.24048 2.26991 2.30642 2.33130 2.33731 2.36686 2.39089 2.40024 2.42164 2.44594 2.45203 2.47471 2.53081 2.56412 2.60352 2.62656 2.68082 2.68967 2.70870 2.72482 2.72648 2.73631 2.75788 2.77442 2.79441 2.80636 2.83524 2.88505 2.90922 2.94819 3.07555 3.07989 3.09122 3.09799 3.11257 3.11318 3.12369 3.12539 3.14071 3.14780 3.14905 3.15570 3.16847 3.17256 3.17845 3.20537 3.24388 3.29837 3.30425 3.30922 3.32628 3.33283 3.34302 3.34506 3.36084 3.38035 3.46878 3.61047 3.66413 3.68322 3.70313 3.70799 3.71623 3.74638 3.74926 3.78826 3.79306 3.80308 3.81186 3.81612 3.82912 3.83772 3.88243 3.89575 3.89859 3.90947 3.91659 3.92363 3.92932 3.93605 3.94814 3.96001 3.96981 3.97122 4.08187 4.23303 4.24427 4.38379 4.64607 4.66251 4.99062 5.00591 5.01109 5.01576 5.02555 5.03114 5.04169 5.10348 5.12253 5.36890 5.37247 5.39107 5.42061 5.43519 5.43552 5.46399 5.48853 5.56984 5.61700 5.62878 5.65751 5.66529 5.67292 5.68726 5.69360 5.72926 5.75785 6.32606 6.34068 6.37170 6.41087 6.43862 6.49535 6.56641 6.64278 6.66379 14.56455 49.87141 49.88658 49.90133 49.91484 49.92007 49.93450 49.93570 49.96213 49.99518 66.82522 66.83388 66.85697 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 1.017032 -0.448392 -0.463305 -0.391387 -0.870585 0.552372 0.531197 0.353129 0.324339 0.317306 -0.774854 0.395700 -0.726150 0.345239 0.411652 0.414169 -0.652401 0.319535 -0.808572 0.427246 -0.643925 0.331521 -0.736560 0.370771 0.363148 -0.700037 0.378493 0.324821 -0.656643 0.303951 0.391191 -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 1.017032 -0.448392 -0.463305 -0.391387 0.212984 0.032498 0.033257 -0.008527 -0.028198 0.004902 -0.002641 0.003278 0.038499 0.00000 6.67544849e-01 2.71870845e+00 1.63863750e+00 1.18799179e+02 -2.59146310e-01 1.17249977e+02 2.53788467e+00 -1.35046601e+00 1.11920037e+02 -0.0007 -0.0004 0.0010 13.1108 15.3713 21.1150 37.9460 46.0615 51.7444 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 37.7838 45.9285 51.6517 57.6452 64.0366 65.4807 78.0938 91.7243 98.3106 104.2635 116.8232 122.1804 140.7124 149.9247 156.4569 167.1525 195.8853 204.4273 207.7340 211.7466 222.5508 228.9531 236.2819 245.1812 255.4590 262.2579 266.3093 279.7134 292.3172 328.6445 358.4707 366.5419 368.6824 392.2061 395.6085 455.9797 469.8935 491.7979 494.9718 510.6466 516.9233 547.8014 557.5195 567.7863 605.6680 658.1608 683.4912 694.2310 735.1080 781.2514 797.4223 827.9097 829.1310 866.6432 915.1046 991.2789 1013.1213 1050.3709 1175.2338 1362.7201 1595.7232 1597.9166 1610.7986 1618.5419 1647.3396 1648.7605 1658.0313 1663.4780 1771.5908 2341.0230 2545.8564 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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 -1013.0406027 6.413E-9 1.563E-5 0.2347829 0.2612518 -1012.7793509 -1012.7784067 -1012.8608305 6.317276,2.3789121,-8.6961881,-8.4475097,-6.6838649,3.9285278 C01 [X(B1F3H18O9)] 0.1288688 3.1432794 0.7907668 2.2985766 -0.0575557 0.0294561 -0.0210553 2.4561712 -0.0196465 0.0566647 -0.0499174 2.3497203 -0.9959715 -0.269097 0.2921523 -0.2605204 -0.7957369 0.1652514 0.2840874 0.1877931 -0.8504581 -0.928938 -0.2035916 -0.2984748 -0.1996228 -0.8392534 -0.2289531 -0.2814271 -0.2082857 -1.1491069 -0.8190441 0.2931226 0.2175538 0.2615995 -0.9210338 -0.2431278 0.1955172 -0.2378121 -0.7907034 -1.4352161 0.1654054 0.1820242 0.140255 -1.5779801 0.2999447 0.1974725 0.2932834 -1.0481175 1.1371307 -0.6178651 -0.2850908 -0.6031802 0.8669298 0.2830154 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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:.1232,-1.5007,-.8352;-.9395,-2.1754,-.2214;.9321,-.8777,.1752;.9241,-2.3651,-1.5736;-.4394,-.4673,-1.7404;-1.2146,.1011,-1.3564;.2536,.2098,-2.1126;-2.9592,1.336,2.3838;3.9073,.0469,-1.2109;.8276,-.0287,3.1511;1.1823,1.3125,-2.5402;.7468,2.0817,-2.1115;-2.2637,1.0971,-.9141;-1.7707,1.9335,-1.0374;1.9871,1.1399,-2.0022;-2.364,1.0162,.0617;3.2147,.584,-.8053;2.6265,-.0529,-.3708;-2.2885,.9237,1.8257;-2.1952,-.0095,2.1353;.8939,-.9872,3.0435;1.0793,-1.0983,2.0982;-.3066,3.1099,-1.0586;-.0308,2.7938,-.1657;-.2954,4.0741,-1.0242;-1.7761,-1.6678,2.5147;-.8637,-1.491,2.8279;-1.6449,-2.0071,1.6164;.3059,1.8413,1.2965;.682,1.0306,.9245;-.595,1.5737,1.5743; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1107.9610337662 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) -0.0358174576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400513 0.000000 1.436380 2.311719 0.000000 1.390632 2.310267 2.295783 0.000000 1.484502 2.339900 2.391376 2.342813 0.000000 2.151107 2.558660 2.812849 3.271653 1.035119 0.000000 2.138804 3.269489 2.622394 2.714849 1.037928 1.655091 0.000000 5.282955 4.816243 4.991982 6.666226 5.158421 4.307796 5.639798 0.000000 4.105499 5.423000 3.409991 3.853383 4.408912 5.124268 3.766839 7.856939 0.000000 4.307420 4.370953 3.096449 5.271727 5.071927 4.950305 5.300301 4.097691 5.340144 0.000000 3.455792 4.695164 3.497531 3.811271 2.537207 2.934994 1.503759 6.434102 3.285430 5.857928 0.000000 3.853715 4.953717 3.744493 4.482738 2.835877 2.887918 1.935772 5.873460 3.865252 5.670561 0.982412 0.000000 3.528749 3.597667 3.911416 4.752254 2.541242 1.512644 2.925775 3.378893 6.266699 5.229712 3.816436 3.386122 0.000000 3.927032 4.270886 4.083914 5.101746 2.833788 1.941301 2.867924 3.670681 5.985750 5.305238 3.371124 2.741078 0.978619 0.000000 3.436375 4.767378 3.150383 3.687675 2.922292 3.427448 1.970388 6.613686 2.346884 5.409868 0.983303 1.561188 4.388029 3.960052 0.000000 3.650428 3.506591 3.803150 4.991934 3.025289 2.041950 3.497122 2.418330 6.472133 4.563218 4.408439 3.941496 0.984340 1.549703 4.817428 0.000000 3.728803 5.021231 2.882443 3.812370 3.915635 4.489551 3.258415 6.989487 0.965690 4.661235 2.769659 3.168583 5.503441 5.170097 1.802375 5.662262 0.000000 2.928822 4.152543 1.962018 3.113034 3.383365 3.968546 2.955248 6.380943 1.534959 3.954818 2.942106 3.334628 5.052856 4.870912 2.119671 5.122057 0.969761 0.000000 4.332960 3.951607 4.042426 5.717722 4.250998 3.457725 4.741556 0.964985 6.955394 3.517638 5.590979 5.104493 2.745491 3.079874 5.742889 1.768076 6.109289 5.471351 0.000000 4.052513 3.438374 3.791535 5.388424 4.279394 3.628472 4.908098 1.567037 6.959934 3.189024 5.917388 5.573479 3.244748 3.744537 5.994325 2.319541 6.186034 5.434283 0.987555 0.000000 3.987696 3.928404 2.870639 4.818361 4.993307 4.998930 5.331795 4.547381 5.315046 0.966881 6.045585 6.001144 5.475163 5.681961 5.583797 4.849608 4.761136 3.941113 3.906649 3.365014 0.000000 3.111358 3.258202 1.941171 3.887228 4.175970 4.316768 4.485898 4.724003 4.500988 1.521886 5.228429 5.286197 5.006882 5.210185 4.758841 4.524865 3.977488 3.095570 3.937540 3.450955 0.969706 0.000000 4.635936 5.388530 4.353988 5.635200 3.643996 3.156894 3.136111 4.693892 5.211692 5.372008 2.764525 1.809807 2.811084 1.878313 3.167373 3.141930 4.340965 4.367973 4.126360 4.847492 5.920675 5.440047 0.000000 4.349065 5.051941 3.810922 5.432151 3.644332 3.173277 3.247804 4.147312 4.913903 4.438969 3.050255 2.213109 2.902479 2.127744 3.190620 2.942019 3.978186 3.899619 3.544052 4.223444 5.044804 4.637396 0.986504 0.000000 5.593623 6.333695 5.240714 6.576628 4.599730 4.091406 4.051968 5.119249 5.823709 5.960434 3.479681 2.497585 3.570456 2.599746 3.843912 3.848231 4.954769 5.098658 4.692487 5.501527 6.601295 6.196112 0.964848 1.564006 0.000000 3.854534 2.905856 3.664937 4.948899 4.618836 4.293008 5.390467 3.231023 7.008643 3.141833 6.571630 6.467263 4.431667 5.058374 6.515178 3.683305 6.403240 5.506084 2.729998 1.752044 2.805608 2.941244 6.144438 5.489655 6.905440 0.000000 3.793710 3.126046 3.261531 4.830424 4.700711 4.490673 5.343155 3.546860 6.437305 2.259102 6.392311 6.305169 4.760360 5.243140 6.195029 4.023522 5.842875 4.947840 2.977409 2.108926 1.841009 2.112295 6.048391 5.292881 6.791998 0.980702 0.000000 3.064886 1.975757 3.161295 4.111491 3.884914 3.669847 4.735513 3.673231 6.560492 3.518996 6.024196 6.027984 4.052566 4.752649 6.015850 3.474905 6.016250 5.100334 3.007944 2.136074 3.085813 2.911939 5.927146 5.369403 6.765746 0.969174 1.531115 0.000000 3.968158 4.470929 3.007054 5.129654 3.886832 3.518239 3.779718 3.478249 4.740971 2.684912 3.970841 3.444760 3.470328 3.125367 3.768243 3.055151 3.802607 3.428282 2.802323 3.222507 3.376164 3.143559 2.744199 1.777221 3.276001 4.258235 3.849344 4.326526 0.000000 3.133056 3.771050 2.065329 4.222534 3.256163 3.108618 3.175078 3.934541 3.991267 2.470044 3.511940 3.213445 3.472995 3.268041 3.206382 3.165868 3.099464 2.575463 3.106008 3.290280 2.933710 2.463208 3.038625 2.192129 3.743705 3.981471 3.517150 3.888596 0.968019 0.000000 3.971554 4.171235 3.209168 5.266017 3.895714 3.337848 4.021600 2.510187 5.509894 2.660457 4.489512 3.955156 3.033746 2.886631 4.432452 2.393331 4.599589 4.099678 1.831294 2.319878 3.306643 3.196432 3.061837 2.198720 3.618485 3.575849 3.322079 3.731851 0.980009 1.532271 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:.138,-1.4763,-.9112;-1.1267,-1.4554,-1.5124;-.0062,-1.2376,.4978;.7733,-2.7002,-1.0908;.9645,-.4056,-1.5231;.5028,.5129,-1.6443;1.8593,-.2127,-1.0339;-2.7904,2.8547,-.1515;2.902,-2.0878,2.0623;-2.0434,-.133,2.5516;3.0789,.221,-.2685;2.8283,1.1462,-.0533;.0262,1.9421,-1.7798;.6902,2.3991,-1.2248;2.9916,-.2724,.5776;-.8139,2.0291,-1.2741;2.4523,-1.2353,2.0026;1.5764,-1.4394,1.6398;-2.1845,2.1036,-.1597;-2.741,1.2897,-.2159;-2.2986,-1.0006,2.2094;-1.5147,-1.2917,1.7185;1.887,2.6716,.1969;1.2063,2.3591,.839;2.2397,3.4972,.5506;-3.4718,-.3024,-.2416;-3.1955,-.5745,.6592;-2.8399,-.7571,-.8188;-.1337,1.5318,1.6625;.0272,.6069,1.4263;-.8992,1.7844,1.1051; 0.5070382 0.4300594 0.3606091 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= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04060271540 -1013.04060272 1 1.009730536123e+03 -4.614842182563e+03 1.484134742564e+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. PT138.600S Fri Sep 30 00:48:56 2022 -24.66537 -24.65878 -24.65201 -19.16534 -19.13515 -19.13288 -19.13169 -19.13127 -19.12931 -19.12846 -19.12497 -19.12361 -6.87740 -1.21597 -1.17417 -1.16925 -1.06637 -1.03076 -1.02746 -1.02411 -1.02002 -1.01461 -1.01145 -1.00633 -1.00097 -0.60216 -0.57822 -0.55646 -0.54889 -0.54137 -0.54074 -0.53780 -0.53366 -0.53217 -0.52775 -0.52635 -0.51426 -0.50438 -0.44740 -0.44427 -0.43643 -0.43155 -0.42316 -0.41528 -0.41120 -0.40528 -0.40273 -0.40044 -0.39568 -0.38993 -0.38289 -0.38027 -0.37575 -0.33516 -0.33270 -0.33255 -0.32965 -0.32921 -0.32863 -0.32391 -0.32148 -0.00706 0.02014 0.02545 0.02805 0.05814 0.06480 0.06764 0.08103 0.08591 0.10714 0.11435 0.12009 0.12468 0.12806 0.13072 0.13469 0.14464 0.15204 0.15851 0.16696 0.16933 0.17105 0.18308 0.18642 0.18715 0.19112 0.19394 0.20337 0.20408 0.21215 0.21638 0.21876 0.22097 0.22746 0.23503 0.23986 0.24060 0.24777 0.25534 0.25630 0.25860 0.26238 0.26745 0.27360 0.27641 0.28107 0.28554 0.28739 0.29332 0.29777 0.30743 0.31126 0.32227 0.32729 0.33498 0.34120 0.34897 0.35468 0.36820 0.37236 0.38104 0.40003 0.41177 0.42167 0.43709 0.44323 0.45923 0.47318 0.47693 0.48834 0.49583 0.51654 0.52133 0.52641 0.53284 0.53845 0.54988 0.55080 0.55677 0.57197 0.57381 0.59013 0.59172 0.60301 0.60844 0.61508 0.62521 0.64261 0.65048 0.65486 0.67006 0.69857 0.70110 0.70873 0.71359 0.79339 0.92788 0.93372 0.95074 0.96493 0.97248 0.98462 0.99778 1.00218 1.00366 1.01040 1.01340 1.01804 1.03305 1.04077 1.04778 1.05720 1.06804 1.07062 1.07613 1.08207 1.08696 1.10163 1.10343 1.10782 1.12034 1.13957 1.15067 1.16655 1.19140 1.22967 1.24512 1.26343 1.26993 1.27406 1.28768 1.30591 1.31051 1.31350 1.32153 1.32674 1.33554 1.35004 1.35980 1.37379 1.38230 1.39166 1.39554 1.40144 1.40763 1.41455 1.42559 1.42980 1.45279 1.45841 1.47102 1.47270 1.49828 1.50294 1.52007 1.52568 1.53236 1.54268 1.55974 1.57035 1.58972 1.60034 1.60896 1.61009 1.62586 1.63575 1.66418 1.67590 1.69243 1.70307 1.71207 1.72384 1.73478 1.74502 1.75237 1.77015 1.78124 1.80387 1.84232 1.85170 1.86716 1.99739 2.01052 2.02492 2.04096 2.04263 2.05447 2.07992 2.11762 2.16671 2.18042 2.18900 2.20991 2.22688 2.24048 2.26991 2.30642 2.33130 2.33731 2.36686 2.39089 2.40024 2.42164 2.44594 2.45203 2.47471 2.53081 2.56412 2.60352 2.62656 2.68082 2.68967 2.70870 2.72482 2.72648 2.73631 2.75788 2.77442 2.79441 2.80636 2.83524 2.88505 2.90922 2.94819 3.07555 3.07989 3.09122 3.09799 3.11257 3.11318 3.12369 3.12539 3.14071 3.14780 3.14905 3.15569 3.16847 3.17256 3.17845 3.20537 3.24388 3.29837 3.30425 3.30921 3.32628 3.33283 3.34302 3.34505 3.36084 3.38035 3.46878 3.61046 3.66413 3.68322 3.70313 3.70799 3.71623 3.74638 3.74926 3.78826 3.79306 3.80308 3.81186 3.81612 3.82912 3.83772 3.88243 3.89575 3.89859 3.90947 3.91659 3.92363 3.92932 3.93605 3.94814 3.96001 3.96981 3.97122 4.08187 4.23303 4.24427 4.38379 4.64607 4.66251 4.99062 5.00591 5.01109 5.01576 5.02555 5.03114 5.04169 5.10348 5.12253 5.36890 5.37247 5.39107 5.42060 5.43519 5.43552 5.46399 5.48852 5.56984 5.61700 5.62878 5.65751 5.66529 5.67292 5.68726 5.69360 5.72926 5.75785 6.32606 6.34068 6.37170 6.41087 6.43862 6.49535 6.56641 6.64278 6.66379 14.56455 49.87141 49.88658 49.90133 49.91484 49.92007 49.93451 49.93570 49.96213 49.99517 66.82522 66.83388 66.85697 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 1.017032 -0.448392 -0.463305 -0.391386 -0.870587 0.552372 0.531197 0.353130 0.324338 0.317307 -0.774853 0.395700 -0.726151 0.345239 0.411652 0.414169 -0.652400 0.319535 -0.808575 0.427247 -0.643926 0.331521 -0.736562 0.370772 0.363148 -0.700036 0.378493 0.324821 -0.656642 0.303950 0.391191 -0.00000 1.6967 6.9103 4.1650 8.2449 -92.8733 -71.6192 -98.6926 -9.9631 6.1090 -2.7908 -5.1449 16.1091 -10.9642 -9.9631 6.1090 -2.7908 36.3041 79.5519 -3.3907 19.2535 40.2617 15.4637 3.7588 -5.5443 35.2848 -17.1155 -2192.5906 -1133.2416 -1044.7697 -166.5371 77.8382 -4.6306 -9.3294 11.7016 32.2026 -345.8949 -493.9905 -423.0315 2.7218 88.5488 -44.3696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406027 RMSD=9.672e-09 Dipole=0.1288704,3.1432813,0.7907692 Quadrupole=6.3172732,2.3789171,-8.6961902,-8.447498,-6.6838826,3.9285318 PG=C01 [X(B1F3H18O9)] 0 0.123227579 -1.5006727557 -0.8352067269 0 -0.9394753114 -2.1754482234 -0.2213846426 0 0.9320541482 -0.8776977584 0.1751845826 0 0.9241118704 -2.3651159625 -1.5735697778 0 -0.4394198269 -0.4672925007 -1.7403583729 0 -1.2146343527 0.1011197735 -1.3564038257 0 0.2535887067 0.2098108407 -2.1125999878 0 -2.9591733192 1.3360023184 2.3837508264 0 3.9072799215 0.0468832756 -1.2108961337 0 0.8276360174 -0.0286523142 3.1511243101 0 1.1823362673 1.3124900347 -2.5401711612 0 0.7468000937 2.0816957631 -2.1114946638 0 -2.2636534007 1.0971413118 -0.9141444276 0 -1.7707248286 1.9335134274 -1.0374282958 0 1.9871249703 1.1399129753 -2.0021957689 0 -2.3640347535 1.0162071298 0.0617129242 0 3.2147284832 0.5839621504 -0.8053392289 0 2.6264929602 -0.0529136158 -0.3708223495 0 -2.2884860288 0.9236819559 1.8257493404 0 -2.1952137116 -0.0094519258 2.1353075321 0 0.8938766155 -0.9872369209 3.0434787609 0 1.0792615027 -1.0982699331 2.0981566289 0 -0.3065689452 3.109889469 -1.0585787614 0 -0.0308061481 2.7937895404 -0.1657038171 0 -0.2954069496 4.0740604869 -1.0241954733 0 -1.7760919978 -1.667774448 2.514732402 0 -0.8636930371 -1.490998467 2.8278695152 0 -1.6449407814 -2.0071486051 1.6164430968 0 0.3058967972 1.8413150115 1.2964651229 0 0.6819670807 1.0305942794 0.9244916817 0 -0.5950142912 1.5737152582 1.5742552053 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 scrf=(smd,Solvent=Water) 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:.1232,-1.5007,-.8352;-.9395,-2.1754,-.2214;.9321,-.8777,.1752;.9241,-2.3651,-1.5736;-.4394,-.4673,-1.7404;-1.2146,.1011,-1.3564;.2536,.2098,-2.1126;-2.9592,1.336,2.3838;3.9073,.0469,-1.2109;.8276,-.0287,3.1511;1.1823,1.3125,-2.5402;.7468,2.0817,-2.1115;-2.2637,1.0971,-.9141;-1.7707,1.9335,-1.0374;1.9871,1.1399,-2.0022;-2.364,1.0162,.0617;3.2147,.584,-.8053;2.6265,-.0529,-.3708;-2.2885,.9237,1.8257;-2.1952,-.0095,2.1353;.8939,-.9872,3.0435;1.0793,-1.0983,2.0982;-.3066,3.1099,-1.0586;-.0308,2.7938,-.1657;-.2954,4.0741,-1.0242;-1.7761,-1.6678,2.5147;-.8637,-1.491,2.8279;-1.6449,-2.0071,1.6164;.3059,1.8413,1.2965;.682,1.0306,.9245;-.595,1.5737,1.5743; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1107.9610337662 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) -0.0358174576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400513 0.000000 1.436380 2.311719 0.000000 1.390632 2.310267 2.295783 0.000000 1.484502 2.339900 2.391376 2.342813 0.000000 2.151107 2.558660 2.812849 3.271653 1.035119 0.000000 2.138804 3.269489 2.622394 2.714849 1.037928 1.655091 0.000000 5.282955 4.816243 4.991982 6.666226 5.158421 4.307796 5.639798 0.000000 4.105499 5.423000 3.409991 3.853383 4.408912 5.124268 3.766839 7.856939 0.000000 4.307420 4.370953 3.096449 5.271727 5.071927 4.950305 5.300301 4.097691 5.340144 0.000000 3.455792 4.695164 3.497531 3.811271 2.537207 2.934994 1.503759 6.434102 3.285430 5.857928 0.000000 3.853715 4.953717 3.744493 4.482738 2.835877 2.887918 1.935772 5.873460 3.865252 5.670561 0.982412 0.000000 3.528749 3.597667 3.911416 4.752254 2.541242 1.512644 2.925775 3.378893 6.266699 5.229712 3.816436 3.386122 0.000000 3.927032 4.270886 4.083914 5.101746 2.833788 1.941301 2.867924 3.670681 5.985750 5.305238 3.371124 2.741078 0.978619 0.000000 3.436375 4.767378 3.150383 3.687675 2.922292 3.427448 1.970388 6.613686 2.346884 5.409868 0.983303 1.561188 4.388029 3.960052 0.000000 3.650428 3.506591 3.803150 4.991934 3.025289 2.041950 3.497122 2.418330 6.472133 4.563218 4.408439 3.941496 0.984340 1.549703 4.817428 0.000000 3.728803 5.021231 2.882443 3.812370 3.915635 4.489551 3.258415 6.989487 0.965690 4.661235 2.769659 3.168583 5.503441 5.170097 1.802375 5.662262 0.000000 2.928822 4.152543 1.962018 3.113034 3.383365 3.968546 2.955248 6.380943 1.534959 3.954818 2.942106 3.334628 5.052856 4.870912 2.119671 5.122057 0.969761 0.000000 4.332960 3.951607 4.042426 5.717722 4.250998 3.457725 4.741556 0.964985 6.955394 3.517638 5.590979 5.104493 2.745491 3.079874 5.742889 1.768076 6.109289 5.471351 0.000000 4.052513 3.438374 3.791535 5.388424 4.279394 3.628472 4.908098 1.567037 6.959934 3.189024 5.917388 5.573479 3.244748 3.744537 5.994325 2.319541 6.186034 5.434283 0.987555 0.000000 3.987696 3.928404 2.870639 4.818361 4.993307 4.998930 5.331795 4.547381 5.315046 0.966881 6.045585 6.001144 5.475163 5.681961 5.583797 4.849608 4.761136 3.941113 3.906649 3.365014 0.000000 3.111358 3.258202 1.941171 3.887228 4.175970 4.316768 4.485898 4.724003 4.500988 1.521886 5.228429 5.286197 5.006882 5.210185 4.758841 4.524865 3.977488 3.095570 3.937540 3.450955 0.969706 0.000000 4.635936 5.388530 4.353988 5.635200 3.643996 3.156894 3.136111 4.693892 5.211692 5.372008 2.764525 1.809807 2.811084 1.878313 3.167373 3.141930 4.340965 4.367973 4.126360 4.847492 5.920675 5.440047 0.000000 4.349065 5.051941 3.810922 5.432151 3.644332 3.173277 3.247804 4.147312 4.913903 4.438969 3.050255 2.213109 2.902479 2.127744 3.190620 2.942019 3.978186 3.899619 3.544052 4.223444 5.044804 4.637396 0.986504 0.000000 5.593623 6.333695 5.240714 6.576628 4.599730 4.091406 4.051968 5.119249 5.823709 5.960434 3.479681 2.497585 3.570456 2.599746 3.843912 3.848231 4.954769 5.098658 4.692487 5.501527 6.601295 6.196112 0.964848 1.564006 0.000000 3.854534 2.905856 3.664937 4.948899 4.618836 4.293008 5.390467 3.231023 7.008643 3.141833 6.571630 6.467263 4.431667 5.058374 6.515178 3.683305 6.403240 5.506084 2.729998 1.752044 2.805608 2.941244 6.144438 5.489655 6.905440 0.000000 3.793710 3.126046 3.261531 4.830424 4.700711 4.490673 5.343155 3.546860 6.437305 2.259102 6.392311 6.305169 4.760360 5.243140 6.195029 4.023522 5.842875 4.947840 2.977409 2.108926 1.841009 2.112295 6.048391 5.292881 6.791998 0.980702 0.000000 3.064886 1.975757 3.161295 4.111491 3.884914 3.669847 4.735513 3.673231 6.560492 3.518996 6.024196 6.027984 4.052566 4.752649 6.015850 3.474905 6.016250 5.100334 3.007944 2.136074 3.085813 2.911939 5.927146 5.369403 6.765746 0.969174 1.531115 0.000000 3.968158 4.470929 3.007054 5.129654 3.886832 3.518239 3.779718 3.478249 4.740971 2.684912 3.970841 3.444760 3.470328 3.125367 3.768243 3.055151 3.802607 3.428282 2.802323 3.222507 3.376164 3.143559 2.744199 1.777221 3.276001 4.258235 3.849344 4.326526 0.000000 3.133056 3.771050 2.065329 4.222534 3.256163 3.108618 3.175078 3.934541 3.991267 2.470044 3.511940 3.213445 3.472995 3.268041 3.206382 3.165868 3.099464 2.575463 3.106008 3.290280 2.933710 2.463208 3.038625 2.192129 3.743705 3.981471 3.517150 3.888596 0.968019 0.000000 3.971554 4.171235 3.209168 5.266017 3.895714 3.337848 4.021600 2.510187 5.509894 2.660457 4.489512 3.955156 3.033746 2.886631 4.432452 2.393331 4.599589 4.099678 1.831294 2.319878 3.306643 3.196432 3.061837 2.198720 3.618485 3.575849 3.322079 3.731851 0.980009 1.532271 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:.138,-1.4763,-.9112;-1.1267,-1.4554,-1.5124;-.0062,-1.2376,.4978;.7733,-2.7002,-1.0908;.9645,-.4056,-1.5231;.5028,.5129,-1.6443;1.8593,-.2127,-1.0339;-2.7904,2.8547,-.1515;2.902,-2.0878,2.0623;-2.0434,-.133,2.5516;3.0789,.221,-.2685;2.8283,1.1462,-.0533;.0262,1.9421,-1.7798;.6902,2.3991,-1.2248;2.9916,-.2724,.5776;-.8139,2.0291,-1.2741;2.4523,-1.2353,2.0026;1.5764,-1.4394,1.6398;-2.1845,2.1036,-.1597;-2.741,1.2897,-.2159;-2.2986,-1.0006,2.2094;-1.5147,-1.2917,1.7185;1.887,2.6716,.1969;1.2063,2.3591,.839;2.2397,3.4972,.5506;-3.4718,-.3024,-.2416;-3.1955,-.5745,.6592;-2.8399,-.7571,-.8188;-.1337,1.5318,1.6625;.0272,.6069,1.4263;-.8992,1.7844,1.1051; 0.5070382 0.4300594 0.3606091 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= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04060271540 -1013.04060272 1 1.009730536123e+03 -4.614842182563e+03 1.484134742564e+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 7.7205 160.59 0.0247 0.000 60 62 0.20854 61 62 0.64541 -1012.75688107 2 Singlet-A 7.7891 159.18 0.0724 0.000 57 62 -0.14882 60 62 0.63066 60 63 -0.10421 61 62 -0.18152 3 Singlet-A 7.8963 157.02 0.0112 0.000 54 62 -0.16328 57 62 0.20045 58 62 -0.19848 59 62 0.56370 59 63 0.14079 4 Singlet-A 7.9272 156.40 0.1144 0.000 56 62 -0.11641 57 62 0.60602 57 65 0.10548 59 62 -0.19354 59 63 -0.11774 60 62 0.12721 5 Singlet-A 7.9874 155.22 0.0397 0.000 56 62 -0.17563 58 62 0.61047 58 64 0.14166 59 62 0.18665 6 Singlet-A 8.0504 154.01 0.0216 0.000 55 62 0.26990 56 62 0.57122 57 62 0.12279 58 62 0.13990 7 Singlet-A 8.0864 153.32 0.1028 0.000 54 62 -0.26088 55 62 0.52035 56 62 -0.27049 56 63 0.10262 58 62 -0.11449 59 62 -0.18320 8 Singlet-A 8.1239 152.62 0.0167 0.000 54 62 0.58144 55 62 0.31990 59 62 0.13527 9 Singlet-A 8.6281 143.70 0.0163 0.000 60 63 -0.11302 61 62 0.15445 61 63 0.64303 61 64 0.10023 10 Singlet-A 8.6992 142.52 0.0153 0.000 60 62 0.11835 60 63 0.63205 61 63 0.15785 61 64 -0.18211 11 Singlet-A 8.7598 141.54 0.0151 0.000 54 62 0.11942 54 63 -0.13782 59 62 -0.18489 59 63 0.61309 12 Singlet-A 8.8051 140.81 0.0086 0.000 58 64 -0.11278 60 63 0.20512 60 64 0.24932 61 64 0.53857 61 65 -0.18627 13 Singlet-A 8.8358 140.32 0.0169 0.000 56 63 0.14401 57 62 0.11221 57 63 0.36965 57 65 -0.10858 58 62 -0.14245 58 63 -0.23179 58 64 0.23756 58 65 -0.13092 60 65 0.10871 61 65 -0.30128 14 Singlet-A 8.8422 140.22 0.0295 0.000 57 63 -0.15156 58 62 -0.13554 58 64 0.35304 58 65 -0.19403 58 66 0.14735 60 64 -0.23418 61 64 0.29829 61 65 0.23105 15 Singlet-A 8.8588 139.96 0.0088 0.000 56 63 0.23585 57 63 -0.16846 58 63 -0.21454 59 63 -0.10424 60 64 0.40672 60 65 -0.22256 61 64 -0.17391 61 65 0.20282 16 Singlet-A 8.8786 139.64 0.0453 0.000 56 62 0.14615 56 63 0.34496 56 64 -0.10080 57 63 0.20576 58 63 -0.19152 58 64 -0.22663 58 65 0.13212 58 66 -0.12512 60 64 -0.27087 61 65 0.24479 17 Singlet-A 8.8964 139.36 0.0060 0.000 56 63 -0.23524 57 63 0.41555 60 64 0.20842 61 65 0.40886 18 Singlet-A 8.9221 138.96 0.0009 0.000 53 62 0.11217 54 62 0.11891 54 63 -0.18889 55 63 0.53321 55 65 0.11451 56 63 -0.10042 58 63 -0.18845 59 63 -0.13525 60 64 -0.13850 19 Singlet-A 8.9465 138.58 0.0074 0.000 54 63 -0.38725 55 62 -0.10950 55 65 -0.11986 59 63 -0.13621 59 64 -0.10836 59 65 0.11498 60 64 0.15607 60 65 0.45896 20 Singlet-A 8.9593 138.39 0.0062 0.000 54 63 0.35317 55 63 0.11077 56 63 -0.16290 57 63 -0.13378 58 63 -0.31806 59 64 0.11152 59 65 -0.13316 60 65 0.36413 PT7508.100S Fri Sep 30 01:04:40 2022 -24.66537 -24.65878 -24.65201 -19.16534 -19.13515 -19.13288 -19.13169 -19.13127 -19.12931 -19.12846 -19.12497 -19.12361 -6.87740 -1.21597 -1.17417 -1.16925 -1.06637 -1.03076 -1.02746 -1.02411 -1.02002 -1.01461 -1.01145 -1.00633 -1.00097 -0.60216 -0.57822 -0.55646 -0.54889 -0.54137 -0.54074 -0.53780 -0.53366 -0.53217 -0.52775 -0.52635 -0.51426 -0.50438 -0.44740 -0.44427 -0.43643 -0.43155 -0.42316 -0.41528 -0.41120 -0.40528 -0.40273 -0.40044 -0.39568 -0.38993 -0.38289 -0.38027 -0.37575 -0.33516 -0.33270 -0.33255 -0.32965 -0.32921 -0.32863 -0.32391 -0.32148 -0.00706 0.02014 0.02545 0.02805 0.05814 0.06480 0.06764 0.08103 0.08591 0.10714 0.11435 0.12009 0.12468 0.12806 0.13072 0.13469 0.14464 0.15204 0.15851 0.16696 0.16933 0.17105 0.18308 0.18642 0.18715 0.19112 0.19394 0.20337 0.20408 0.21215 0.21638 0.21876 0.22097 0.22746 0.23503 0.23986 0.24060 0.24777 0.25534 0.25630 0.25860 0.26238 0.26745 0.27360 0.27641 0.28107 0.28554 0.28739 0.29332 0.29777 0.30743 0.31126 0.32227 0.32729 0.33498 0.34120 0.34897 0.35468 0.36820 0.37236 0.38104 0.40003 0.41177 0.42167 0.43709 0.44323 0.45923 0.47318 0.47693 0.48834 0.49583 0.51654 0.52133 0.52641 0.53284 0.53845 0.54988 0.55080 0.55677 0.57197 0.57381 0.59013 0.59172 0.60301 0.60844 0.61508 0.62521 0.64261 0.65048 0.65486 0.67006 0.69857 0.70110 0.70873 0.71359 0.79339 0.92788 0.93372 0.95074 0.96493 0.97248 0.98462 0.99778 1.00218 1.00366 1.01040 1.01340 1.01804 1.03305 1.04077 1.04778 1.05720 1.06804 1.07062 1.07613 1.08207 1.08696 1.10163 1.10343 1.10782 1.12034 1.13957 1.15067 1.16655 1.19140 1.22967 1.24512 1.26343 1.26993 1.27406 1.28768 1.30591 1.31051 1.31350 1.32153 1.32674 1.33554 1.35004 1.35980 1.37379 1.38230 1.39166 1.39554 1.40144 1.40763 1.41455 1.42559 1.42980 1.45279 1.45841 1.47102 1.47270 1.49828 1.50294 1.52007 1.52568 1.53236 1.54268 1.55974 1.57035 1.58972 1.60034 1.60896 1.61009 1.62586 1.63575 1.66418 1.67590 1.69243 1.70307 1.71207 1.72384 1.73478 1.74502 1.75237 1.77015 1.78124 1.80387 1.84232 1.85170 1.86716 1.99739 2.01052 2.02492 2.04096 2.04263 2.05447 2.07992 2.11762 2.16671 2.18042 2.18900 2.20991 2.22688 2.24048 2.26991 2.30642 2.33130 2.33731 2.36686 2.39089 2.40024 2.42164 2.44594 2.45203 2.47471 2.53081 2.56412 2.60352 2.62656 2.68082 2.68967 2.70870 2.72482 2.72648 2.73631 2.75788 2.77442 2.79441 2.80636 2.83524 2.88505 2.90922 2.94819 3.07555 3.07989 3.09122 3.09799 3.11257 3.11318 3.12369 3.12539 3.14071 3.14780 3.14905 3.15569 3.16847 3.17256 3.17845 3.20537 3.24388 3.29837 3.30425 3.30921 3.32628 3.33283 3.34302 3.34505 3.36084 3.38035 3.46878 3.61046 3.66413 3.68322 3.70313 3.70799 3.71623 3.74638 3.74926 3.78826 3.79306 3.80308 3.81186 3.81612 3.82912 3.83772 3.88243 3.89575 3.89859 3.90947 3.91659 3.92363 3.92932 3.93605 3.94814 3.96001 3.96981 3.97122 4.08187 4.23303 4.24427 4.38379 4.64607 4.66251 4.99062 5.00591 5.01109 5.01576 5.02555 5.03114 5.04169 5.10348 5.12253 5.36890 5.37247 5.39107 5.42060 5.43519 5.43552 5.46399 5.48852 5.56984 5.61700 5.62878 5.65751 5.66529 5.67292 5.68726 5.69360 5.72926 5.75785 6.32606 6.34068 6.37170 6.41087 6.43862 6.49535 6.56641 6.64278 6.66379 14.56455 49.87141 49.88658 49.90133 49.91484 49.92007 49.93451 49.93570 49.96213 49.99517 66.82522 66.83388 66.85697 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 1.017032 -0.448392 -0.463305 -0.391386 -0.870587 0.552372 0.531197 0.353130 0.324338 0.317307 -0.774853 0.395700 -0.726151 0.345239 0.411652 0.414169 -0.652400 0.319535 -0.808575 0.427247 -0.643926 0.331521 -0.736562 0.370772 0.363148 -0.700036 0.378493 0.324821 -0.656642 0.303950 0.391191 -0.00000 1.6967 6.9103 4.1650 8.2449 -92.8733 -71.6192 -98.6926 -9.9631 6.1090 -2.7908 -5.1449 16.1091 -10.9642 -9.9631 6.1090 -2.7908 36.3041 79.5519 -3.3907 19.2535 40.2617 15.4637 3.7588 -5.5443 35.2848 -17.1155 -2192.5906 -1133.2416 -1044.7697 -166.5371 77.8382 -4.6306 -9.3294 11.7016 32.2026 -345.8949 -493.9905 -423.0315 2.7218 88.5488 -44.3696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406027 RMSD=9.672e-09 PG=C01 [X(B1F3H18O9)] 0 0.123227579 -1.5006727557 -0.8352067269 0 -0.9394753114 -2.1754482234 -0.2213846426 0 0.9320541482 -0.8776977584 0.1751845826 0 0.9241118704 -2.3651159625 -1.5735697778 0 -0.4394198269 -0.4672925007 -1.7403583729 0 -1.2146343527 0.1011197735 -1.3564038257 0 0.2535887067 0.2098108407 -2.1125999878 0 -2.9591733192 1.3360023184 2.3837508264 0 3.9072799215 0.0468832756 -1.2108961337 0 0.8276360174 -0.0286523142 3.1511243101 0 1.1823362673 1.3124900347 -2.5401711612 0 0.7468000937 2.0816957631 -2.1114946638 0 -2.2636534007 1.0971413118 -0.9141444276 0 -1.7707248286 1.9335134274 -1.0374282958 0 1.9871249703 1.1399129753 -2.0021957689 0 -2.3640347535 1.0162071298 0.0617129242 0 3.2147284832 0.5839621504 -0.8053392289 0 2.6264929602 -0.0529136158 -0.3708223495 0 -2.2884860288 0.9236819559 1.8257493404 0 -2.1952137116 -0.0094519258 2.1353075321 0 0.8938766155 -0.9872369209 3.0434787609 0 1.0792615027 -1.0982699331 2.0981566289 0 -0.3065689452 3.109889469 -1.0585787614 0 -0.0308061481 2.7937895404 -0.1657038171 0 -0.2954069496 4.0740604869 -1.0241954733 0 -1.7760919978 -1.667774448 2.514732402 0 -0.8636930371 -1.490998467 2.8278695152 0 -1.6449407814 -2.0071486051 1.6164430968 0 0.3058967972 1.8413150115 1.2964651229 0 0.6819670807 1.0305942794 0.9244916817 0 -0.5950142912 1.5737152582 1.5742552053 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:.1232,-1.5007,-.8352;-.9395,-2.1754,-.2214;.9321,-.8777,.1752;.9241,-2.3651,-1.5736;-.4394,-.4673,-1.7404;-1.2146,.1011,-1.3564;.2536,.2098,-2.1126;-2.9592,1.336,2.3838;3.9073,.0469,-1.2109;.8276,-.0287,3.1511;1.1823,1.3125,-2.5402;.7468,2.0817,-2.1115;-2.2637,1.0971,-.9141;-1.7707,1.9335,-1.0374;1.9871,1.1399,-2.0022;-2.364,1.0162,.0617;3.2147,.584,-.8053;2.6265,-.0529,-.3708;-2.2885,.9237,1.8257;-2.1952,-.0095,2.1353;.8939,-.9872,3.0435;1.0793,-1.0983,2.0982;-.3066,3.1099,-1.0586;-.0308,2.7938,-.1657;-.2954,4.0741,-1.0242;-1.7761,-1.6678,2.5147;-.8637,-1.491,2.8279;-1.6449,-2.0071,1.6164;.3059,1.8413,1.2965;.682,1.0306,.9245;-.595,1.5737,1.5743; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1107.9610337662 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) -0.0358174576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400513 0.000000 1.436380 2.311719 0.000000 1.390632 2.310267 2.295783 0.000000 1.484502 2.339900 2.391376 2.342813 0.000000 2.151107 2.558660 2.812849 3.271653 1.035119 0.000000 2.138804 3.269489 2.622394 2.714849 1.037928 1.655091 0.000000 5.282955 4.816243 4.991982 6.666226 5.158421 4.307796 5.639798 0.000000 4.105499 5.423000 3.409991 3.853383 4.408912 5.124268 3.766839 7.856939 0.000000 4.307420 4.370953 3.096449 5.271727 5.071927 4.950305 5.300301 4.097691 5.340144 0.000000 3.455792 4.695164 3.497531 3.811271 2.537207 2.934994 1.503759 6.434102 3.285430 5.857928 0.000000 3.853715 4.953717 3.744493 4.482738 2.835877 2.887918 1.935772 5.873460 3.865252 5.670561 0.982412 0.000000 3.528749 3.597667 3.911416 4.752254 2.541242 1.512644 2.925775 3.378893 6.266699 5.229712 3.816436 3.386122 0.000000 3.927032 4.270886 4.083914 5.101746 2.833788 1.941301 2.867924 3.670681 5.985750 5.305238 3.371124 2.741078 0.978619 0.000000 3.436375 4.767378 3.150383 3.687675 2.922292 3.427448 1.970388 6.613686 2.346884 5.409868 0.983303 1.561188 4.388029 3.960052 0.000000 3.650428 3.506591 3.803150 4.991934 3.025289 2.041950 3.497122 2.418330 6.472133 4.563218 4.408439 3.941496 0.984340 1.549703 4.817428 0.000000 3.728803 5.021231 2.882443 3.812370 3.915635 4.489551 3.258415 6.989487 0.965690 4.661235 2.769659 3.168583 5.503441 5.170097 1.802375 5.662262 0.000000 2.928822 4.152543 1.962018 3.113034 3.383365 3.968546 2.955248 6.380943 1.534959 3.954818 2.942106 3.334628 5.052856 4.870912 2.119671 5.122057 0.969761 0.000000 4.332960 3.951607 4.042426 5.717722 4.250998 3.457725 4.741556 0.964985 6.955394 3.517638 5.590979 5.104493 2.745491 3.079874 5.742889 1.768076 6.109289 5.471351 0.000000 4.052513 3.438374 3.791535 5.388424 4.279394 3.628472 4.908098 1.567037 6.959934 3.189024 5.917388 5.573479 3.244748 3.744537 5.994325 2.319541 6.186034 5.434283 0.987555 0.000000 3.987696 3.928404 2.870639 4.818361 4.993307 4.998930 5.331795 4.547381 5.315046 0.966881 6.045585 6.001144 5.475163 5.681961 5.583797 4.849608 4.761136 3.941113 3.906649 3.365014 0.000000 3.111358 3.258202 1.941171 3.887228 4.175970 4.316768 4.485898 4.724003 4.500988 1.521886 5.228429 5.286197 5.006882 5.210185 4.758841 4.524865 3.977488 3.095570 3.937540 3.450955 0.969706 0.000000 4.635936 5.388530 4.353988 5.635200 3.643996 3.156894 3.136111 4.693892 5.211692 5.372008 2.764525 1.809807 2.811084 1.878313 3.167373 3.141930 4.340965 4.367973 4.126360 4.847492 5.920675 5.440047 0.000000 4.349065 5.051941 3.810922 5.432151 3.644332 3.173277 3.247804 4.147312 4.913903 4.438969 3.050255 2.213109 2.902479 2.127744 3.190620 2.942019 3.978186 3.899619 3.544052 4.223444 5.044804 4.637396 0.986504 0.000000 5.593623 6.333695 5.240714 6.576628 4.599730 4.091406 4.051968 5.119249 5.823709 5.960434 3.479681 2.497585 3.570456 2.599746 3.843912 3.848231 4.954769 5.098658 4.692487 5.501527 6.601295 6.196112 0.964848 1.564006 0.000000 3.854534 2.905856 3.664937 4.948899 4.618836 4.293008 5.390467 3.231023 7.008643 3.141833 6.571630 6.467263 4.431667 5.058374 6.515178 3.683305 6.403240 5.506084 2.729998 1.752044 2.805608 2.941244 6.144438 5.489655 6.905440 0.000000 3.793710 3.126046 3.261531 4.830424 4.700711 4.490673 5.343155 3.546860 6.437305 2.259102 6.392311 6.305169 4.760360 5.243140 6.195029 4.023522 5.842875 4.947840 2.977409 2.108926 1.841009 2.112295 6.048391 5.292881 6.791998 0.980702 0.000000 3.064886 1.975757 3.161295 4.111491 3.884914 3.669847 4.735513 3.673231 6.560492 3.518996 6.024196 6.027984 4.052566 4.752649 6.015850 3.474905 6.016250 5.100334 3.007944 2.136074 3.085813 2.911939 5.927146 5.369403 6.765746 0.969174 1.531115 0.000000 3.968158 4.470929 3.007054 5.129654 3.886832 3.518239 3.779718 3.478249 4.740971 2.684912 3.970841 3.444760 3.470328 3.125367 3.768243 3.055151 3.802607 3.428282 2.802323 3.222507 3.376164 3.143559 2.744199 1.777221 3.276001 4.258235 3.849344 4.326526 0.000000 3.133056 3.771050 2.065329 4.222534 3.256163 3.108618 3.175078 3.934541 3.991267 2.470044 3.511940 3.213445 3.472995 3.268041 3.206382 3.165868 3.099464 2.575463 3.106008 3.290280 2.933710 2.463208 3.038625 2.192129 3.743705 3.981471 3.517150 3.888596 0.968019 0.000000 3.971554 4.171235 3.209168 5.266017 3.895714 3.337848 4.021600 2.510187 5.509894 2.660457 4.489512 3.955156 3.033746 2.886631 4.432452 2.393331 4.599589 4.099678 1.831294 2.319878 3.306643 3.196432 3.061837 2.198720 3.618485 3.575849 3.322079 3.731851 0.980009 1.532271 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:.138,-1.4763,-.9112;-1.1267,-1.4554,-1.5124;-.0062,-1.2376,.4978;.7733,-2.7002,-1.0908;.9645,-.4056,-1.5231;.5028,.5129,-1.6443;1.8593,-.2127,-1.0339;-2.7904,2.8547,-.1515;2.902,-2.0878,2.0623;-2.0434,-.133,2.5516;3.0789,.221,-.2685;2.8283,1.1462,-.0533;.0262,1.9421,-1.7798;.6902,2.3991,-1.2248;2.9916,-.2724,.5776;-.8139,2.0291,-1.2741;2.4523,-1.2353,2.0026;1.5764,-1.4394,1.6398;-2.1845,2.1036,-.1597;-2.741,1.2897,-.2159;-2.2986,-1.0006,2.2094;-1.5147,-1.2917,1.7185;1.887,2.6716,.1969;1.2063,2.3591,.839;2.2397,3.4972,.5506;-3.4718,-.3024,-.2416;-3.1955,-.5745,.6592;-2.8399,-.7571,-.8188;-.1337,1.5318,1.6625;.0272,.6069,1.4263;-.8992,1.7844,1.1051; 0.5070382 0.4300594 0.3606091 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= 3.35D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 740 740 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04741724480 -1013.08699400604 -0.039576761235 -1013.08717152822 -0.000177522181 -1013.08732420916 -0.000152680937 -1013.08733480692 -0.000010597760 -1013.08733573171 -0.000000924796 -1013.08733576891 -0.000000037201 -1013.08733578088 -0.000000011964 -1013.08733578092 -0.000000000039 -1013.08733578103 -0.000000000116 -1013.08733578 10 1.009602575948e+03 -4.615243963759e+03 1.484617750870e+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. PT3575S Fri Sep 30 01:12:17 2022 -24.66323 -24.65665 -24.64996 -19.16311 -19.13488 -19.13267 -19.13132 -19.13088 -19.12901 -19.12814 -19.12477 -19.12330 -6.86684 -1.21205 -1.17107 -1.16589 -1.06396 -1.02966 -1.02626 -1.02286 -1.01895 -1.01345 -1.01022 -1.00508 -0.99982 -0.59859 -0.57585 -0.55406 -0.54757 -0.53997 -0.53951 -0.53586 -0.53239 -0.53097 -0.52646 -0.52470 -0.51152 -0.50163 -0.44677 -0.44335 -0.43536 -0.43079 -0.42262 -0.41514 -0.41064 -0.40487 -0.40248 -0.39974 -0.39561 -0.38976 -0.38206 -0.37990 -0.37531 -0.33515 -0.33279 -0.33264 -0.32981 -0.32938 -0.32875 -0.32407 -0.32160 -0.00749 0.01937 0.02472 0.02725 0.05625 0.06274 0.06613 0.07999 0.08442 0.10525 0.11284 0.11850 0.12356 0.12558 0.12858 0.13185 0.14193 0.14832 0.15714 0.16430 0.16725 0.16838 0.17924 0.18166 0.18198 0.18824 0.18959 0.19782 0.19907 0.20632 0.20958 0.21499 0.21802 0.22359 0.23125 0.23564 0.23840 0.24213 0.24647 0.24986 0.25605 0.25677 0.26063 0.26845 0.27335 0.27403 0.27783 0.28217 0.28682 0.29177 0.29812 0.30232 0.31053 0.31349 0.32271 0.32803 0.34143 0.34220 0.35876 0.36311 0.36927 0.37637 0.38675 0.39713 0.41252 0.41911 0.42354 0.44147 0.44868 0.46180 0.47004 0.47359 0.47453 0.49339 0.49901 0.50779 0.51722 0.51797 0.52580 0.53207 0.53539 0.53905 0.54122 0.55046 0.55455 0.56384 0.57242 0.57607 0.58517 0.59137 0.60327 0.60488 0.61718 0.62095 0.62856 0.63158 0.63482 0.64810 0.65545 0.66329 0.67409 0.68316 0.69453 0.70713 0.70884 0.72363 0.72522 0.73678 0.74964 0.75818 0.77132 0.77565 0.79007 0.80124 0.81173 0.81608 0.82659 0.84238 0.84696 0.85203 0.86151 0.87071 0.87430 0.87874 0.88919 0.89333 0.90528 0.91422 0.92063 0.92761 0.93849 0.94482 0.94980 0.95281 0.96586 0.96781 0.97472 0.97949 0.98886 0.99998 1.01016 1.01125 1.02305 1.02820 1.03342 1.03739 1.04261 1.04978 1.05807 1.06423 1.07078 1.07530 1.07760 1.08499 1.08897 1.09779 1.10601 1.11278 1.11956 1.12344 1.13750 1.14132 1.15184 1.15934 1.16821 1.17068 1.17907 1.18597 1.19513 1.20450 1.21319 1.22655 1.23411 1.24297 1.25085 1.25406 1.26080 1.26960 1.27003 1.28026 1.29274 1.29438 1.30641 1.32273 1.32504 1.33800 1.34308 1.35362 1.35595 1.36708 1.37529 1.38068 1.38117 1.38556 1.39456 1.40399 1.40851 1.41729 1.43018 1.43511 1.44374 1.45287 1.45729 1.46946 1.47951 1.49210 1.49891 1.50530 1.51684 1.52098 1.53739 1.54241 1.54901 1.56386 1.56928 1.57819 1.58565 1.59086 1.59751 1.62181 1.62740 1.63986 1.64677 1.65800 1.67960 1.68086 1.69184 1.70716 1.72436 1.73589 1.74861 1.76289 1.76829 1.78982 1.80908 1.83924 1.84838 1.85863 1.86539 1.88555 1.90945 1.92197 1.95129 1.97963 1.99489 1.99880 2.02679 2.05584 2.07537 2.08900 2.09584 2.12852 2.13641 2.15002 2.16398 2.17930 2.20693 2.21511 2.23426 2.26244 2.27061 2.28602 2.31018 2.33346 2.33946 2.37013 2.39265 2.45743 2.52553 2.61311 2.63828 2.65139 2.69919 2.70320 2.74025 2.74540 2.75846 2.76568 2.77239 2.78613 2.80528 2.81921 2.83262 2.84494 2.84831 2.86053 2.88214 2.89607 2.93239 2.99931 3.00482 3.06402 3.08854 3.10751 3.12002 3.16665 3.17969 3.18160 3.19479 3.20547 3.21007 3.24829 3.25762 3.27763 3.29520 3.31248 3.31489 3.32699 3.33476 3.34782 3.35555 3.37034 3.38199 3.39745 3.40268 3.42574 3.43233 3.44974 3.45303 3.45994 3.47125 3.47992 3.48262 3.49290 3.50115 3.51508 3.52338 3.52588 3.53101 3.53811 3.54188 3.54974 3.57032 3.58249 3.60150 3.61968 3.63917 3.64952 3.68373 3.70980 3.74089 3.83302 3.83950 3.86406 3.88453 3.89494 3.90894 3.94529 3.98568 4.02929 4.04363 4.05619 4.07396 4.08359 4.10397 4.11625 4.12652 4.14627 4.16143 4.17190 4.19604 4.21740 4.22684 4.24797 4.24937 4.25444 4.27789 4.31051 4.31630 4.32828 4.33769 4.35005 4.37141 4.38427 4.40436 4.41453 4.43714 4.60577 4.64159 4.64566 4.64873 4.66277 4.66687 4.68829 4.69895 4.70044 4.70932 4.71660 4.72318 4.73449 4.75053 4.77586 4.79371 4.80476 4.82314 4.83768 4.84511 4.87001 4.87640 4.88207 4.88307 4.90203 4.91640 4.93085 4.94593 4.95876 4.98225 5.00357 5.00999 5.02480 5.03088 5.03573 5.04505 5.06910 5.07580 5.09106 5.11725 5.13459 5.14074 5.15670 5.16951 5.18402 5.19531 5.20775 5.21308 5.23702 5.26016 5.26649 5.26847 5.28014 5.29036 5.29331 5.30334 5.30928 5.31529 5.32741 5.33308 5.33750 5.35240 5.35305 5.36365 5.37616 5.38498 5.38696 5.39632 5.40221 5.42311 5.42835 5.43025 5.44127 5.45539 5.46214 5.48150 5.49017 5.50286 5.51329 5.54562 5.55543 5.56063 5.58234 5.58426 5.60201 5.60475 5.61130 5.61378 5.62811 5.65084 5.66645 5.67615 5.67937 5.71390 5.73749 5.74274 5.74529 5.75458 5.75837 5.78600 5.79506 5.82293 5.83587 5.84695 5.86140 5.90201 5.91989 5.92828 5.98327 6.11627 6.40188 6.48888 6.49330 6.55631 6.56848 6.62983 6.64029 6.64445 6.65033 6.66328 6.67015 6.72087 6.72372 6.74909 6.75843 6.79378 6.85378 6.89999 6.90809 6.94027 6.94945 6.95936 6.96330 6.96654 6.97966 7.00062 7.01878 7.02966 7.03375 7.04954 7.05619 7.07222 7.08031 7.10253 7.10922 7.12281 7.14349 7.16355 7.16819 7.22996 7.34688 7.37231 7.39686 7.44446 7.46835 7.65981 8.04225 8.06967 14.35197 14.36144 14.36413 14.37433 14.38155 14.38405 14.38858 14.39206 14.39465 14.40400 14.41237 14.43001 14.43585 14.44100 14.44277 14.44656 14.45634 14.45946 14.46526 14.46872 14.47296 14.47559 14.48626 14.49808 14.51295 14.54063 14.59042 14.67046 14.67774 14.68111 14.68318 14.69531 14.70025 14.71312 14.72036 14.76526 14.94175 15.05154 15.05860 15.06508 15.07277 15.08074 15.09034 15.09558 15.09816 16.00441 19.34094 19.35046 19.35903 19.37011 19.38146 19.39797 19.42417 19.43174 19.45033 19.48373 19.53528 19.57251 19.59321 19.62675 19.63085 49.99892 50.02609 50.03362 50.04361 50.05723 50.06639 50.06853 50.09687 50.13740 66.98565 67.07006 67.07832 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 1.192374 -0.404036 -0.435968 -0.430149 -1.195050 0.688326 0.659374 0.311182 0.292849 0.295528 -0.911548 0.438869 -0.833342 0.357070 0.450976 0.441512 -0.685060 0.370843 -0.775781 0.467714 -0.668572 0.362447 -0.724838 0.420162 0.319088 -0.767600 0.411572 0.341997 -0.706039 0.329865 0.386235 -0.00000 1.6851 6.9191 4.0539 8.1944 -90.9943 -71.4161 -97.2564 -9.5918 5.8062 -2.8782 -4.4387 15.1395 -10.7008 -9.5918 5.8062 -2.8782 34.2860 79.1931 -3.1433 18.7150 39.5345 15.5188 3.7523 -4.8641 34.6030 -16.4618 -2153.2895 -1131.9089 -1032.3194 -162.6638 74.2554 -3.0643 -9.4452 10.9298 31.1082 -345.0315 -486.3323 -419.1771 0.2463 85.3277 -42.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF37water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0873358 RMSD=2.205e-09 Dipole=0.0938605,3.1297797,0.7676379 Quadrupole=6.1140858,2.0366266,-8.1507124,-8.0541514,-6.5674899,3.5390603 PG=C01 [X(B1F3H18O9)] 0 0.123227579 -1.5006727557 -0.8352067269 0 -0.9394753114 -2.1754482234 -0.2213846426 0 0.9320541482 -0.8776977584 0.1751845826 0 0.9241118704 -2.3651159625 -1.5735697778 0 -0.4394198269 -0.4672925007 -1.7403583729 0 -1.2146343527 0.1011197735 -1.3564038257 0 0.2535887067 0.2098108407 -2.1125999878 0 -2.9591733192 1.3360023184 2.3837508264 0 3.9072799215 0.0468832756 -1.2108961337 0 0.8276360174 -0.0286523142 3.1511243101 0 1.1823362673 1.3124900347 -2.5401711612 0 0.7468000937 2.0816957631 -2.1114946638 0 -2.2636534007 1.0971413118 -0.9141444276 0 -1.7707248286 1.9335134274 -1.0374282958 0 1.9871249703 1.1399129753 -2.0021957689 0 -2.3640347535 1.0162071298 0.0617129242 0 3.2147284832 0.5839621504 -0.8053392289 0 2.6264929602 -0.0529136158 -0.3708223495 0 -2.2884860288 0.9236819559 1.8257493404 0 -2.1952137116 -0.0094519258 2.1353075321 0 0.8938766155 -0.9872369209 3.0434787609 0 1.0792615027 -1.0982699331 2.0981566289 0 -0.3065689452 3.109889469 -1.0585787614 0 -0.0308061481 2.7937895404 -0.1657038171 0 -0.2954069496 4.0740604869 -1.0241954733 0 -1.7760919978 -1.667774448 2.514732402 0 -0.8636930371 -1.490998467 2.8278695152 0 -1.6449407814 -2.0071486051 1.6164430968 0 0.3058967972 1.8413150115 1.2964651229 0 0.6819670807 1.0305942794 0.9244916817 0 -0.5950142912 1.5737152582 1.5742552053