Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 9Agua-BF3 CONF132 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3595,-1.7573,-.1582;-1.7358,-2.0034,-.2131;-.1322,-.8114,.8688;.3757,-2.8854,.0564;.0495,-1.1652,-1.4787;1.055,-1.1967,-1.7139;-.3933,-.275,-1.7558;1.2427,1.9337,.5406;-4.1578,.2018,-.3816;3.1909,.7749,.1459;-1.0896,1.0072,-2.0442;-1.977,.9039,-1.6652;2.4945,-1.2578,-2.0142;2.8097,-2.1444,-1.8226;-.6821,1.7362,-1.5304;3.0455,-.6393,-1.4636;-3.2197,.3392,-.2384;-2.8266,-.541,-.124;1.7672,1.2649,1.0229;1.2367,.4593,.9461;3.8498,.378,-.4661;4.3029,1.1081,-.8902;-.1061,2.8424,-.2697;-.8376,2.7223,.417;-.0459,3.7814,-.4567;-1.9287,2.3327,1.4602;-1.4536,1.9178,2.2093;-2.4756,1.6419,1.0575;-.2574,1.1485,3.3186;-.3529,.1984,3.2122;.5898,1.3505,2.9018; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212060/Gau-9745.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212060/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF132 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF132 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 24 26 26 27 29 29 2 3 4 5 18 20 6 7 13 11 19 23 17 19 21 12 15 17 14 16 23 21 18 28 20 22 24 25 26 27 28 29 30 31 1.3993 1.4146 1.3635 1.5038 1.8266 1.8694 1.0332 1.0321 1.4717 1.4873 0.9772 1.8171 0.9589 1.7424 0.983 0.9704 0.9806 1.9745 0.9603 0.9946 1.7734 1.6361 0.9707 1.9824 0.9676 0.9583 1.0104 0.9593 1.5591 0.9793 0.9687 1.8037 0.9608 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 19 7 7 12 11 6 6 14 9 9 9 12 12 18 2 8 8 10 10 10 16 8 8 8 15 15 24 24 24 27 17 27 27 30 1 1 1 1 1 1 2 3 5 5 5 8 11 11 11 12 13 13 13 17 17 17 17 17 17 18 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 18 20 6 7 7 23 12 15 15 17 14 16 16 12 18 28 18 28 28 17 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 26 30 31 31 107.7047 113.0184 107.5934 110.6301 109.2997 108.5034 116.4022 127.0256 116.9123 117.3053 112.4933 163.8972 105.1065 110.1645 104.7461 152.6375 108.582 113.7733 106.3701 123.2834 106.4903 123.9843 95.1437 92.763 111.5192 164.1568 112.4928 103.6668 100.0129 107.5238 106.5438 115.8707 104.249 100.0733 121.9928 100.0148 119.4953 107.115 106.1474 107.1644 106.85 162.2202 106.7208 103.1285 104.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 19 11 13 3 23 26 5 5 19 11 13 3 23 26 6 7 10 15 16 20 24 27 6 7 10 15 16 20 24 27 13 11 21 23 21 19 26 29 13 11 21 23 21 19 26 29 8 8 4 3 3 11 1 1 8 8 4 3 3 11 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.7072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2735 168.996 168.6036 175.1907 173.6909 172.361 172.8171 178.4956 184.585 173.0823 187.7484 179.8627 166.8615 179.337 168.6377 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 19 19 19 7 7 7 12 12 12 6 6 14 14 8 8 20 20 7 15 11 11 11 9 12 28 9 12 18 8 8 15 15 25 25 24 24 28 28 24 27 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 19 19 19 19 11 11 12 12 12 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 18 19 19 11 11 11 11 13 13 13 13 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 12 12 17 17 17 18 18 18 28 28 28 26 26 26 26 26 26 29 29 29 29 28 28 18 18 18 20 20 20 6 7 6 7 6 7 17 8 10 12 15 12 15 14 16 14 16 10 20 15 24 25 8 24 25 8 24 25 10 22 10 22 16 22 16 22 17 17 9 18 28 2 2 2 26 26 26 27 28 27 28 27 28 30 31 30 31 17 17 44.3601 166.8719 -73.3624 -149.9507 86.0782 -33.3371 -161.533 60.3174 81.7829 -56.3668 -38.9381 -177.0878 41.0748 85.421 -30.9797 -34.3713 76.9639 -173.3475 -62.0123 46.6377 -71.1766 -173.5527 68.633 127.2587 20.14 -59.0719 44.0689 161.6756 7.1509 -94.5719 150.4557 115.7412 14.0184 -100.954 3.0887 -115.4844 -115.0599 126.3669 -77.5533 44.8306 29.7108 152.0947 43.196 -72.9248 -161.4059 -47.8267 64.0783 136.282 9.3201 -85.7008 -136.6895 -2.6519 93.9814 9.5502 -102.9428 114.9922 2.4993 -119.2384 128.2687 -102.4173 5.4129 8.5961 116.4264 -2.4937 -115.9268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1089.5041659432 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= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 27 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00135 0.00206 0.00287 0.00336 0.00535 0.00658 0.00736 0.00847 0.00946 0.01135 0.01367 0.01426 0.01500 0.01716 0.01956 0.02105 0.02289 0.02585 0.02733 0.02895 0.03045 0.03551 0.03716 0.03929 0.04033 0.04434 0.04745 0.04931 0.05148 0.05494 0.05644 0.05922 0.06090 0.06395 0.06457 0.06601 0.06662 0.07032 0.07291 0.07363 0.07482 0.07687 0.08356 0.08538 0.09163 0.09474 0.09915 0.10096 0.10269 0.10739 0.11103 0.11479 0.11786 0.12758 0.13066 0.13513 0.14319 0.15152 0.15943 0.16562 0.17172 0.17489 0.18175 0.29096 0.36747 0.39172 0.40448 0.42115 0.44105 0.46841 0.48467 0.50156 0.50297 0.50630 0.50700 0.51605 0.52199 0.52783 0.53180 0.54576 0.55337 0.55539 0.55695 0.55816 0.57578 0.95181 -9.33929487e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.65714 2.70256 2.58472 2.85018 3.35477 3.42372 1.93213 1.93443 2.88034 2.88670 1.84816 3.47696 1.81884 3.31690 1.86119 1.84130 1.85105 3.61843 1.81996 1.87066 3.43007 3.19084 1.84514 3.64251 1.83654 1.81544 1.89900 1.81793 3.06062 1.85389 1.83736 3.44946 1.82592 1.83196 1.88332 1.98574 1.87322 1.93933 1.89073 1.88842 2.16585 2.25155 2.00042 2.02790 1.98319 2.87735 1.86907 2.00968 1.83415 2.70526 1.93988 1.99738 1.86319 2.20346 1.86207 2.12043 1.67915 1.57606 1.97541 2.82597 2.01913 1.82583 1.77026 1.92038 1.87902 2.21053 1.69168 1.75873 2.17804 1.72054 2.15214 1.87936 1.85946 1.90845 1.85131 2.85798 1.84192 1.82942 1.80546 3.14143 3.15690 2.87552 2.91776 2.98964 3.19358 2.93643 2.95883 3.07848 3.25240 3.06598 3.32090 3.16004 2.97408 3.13236 2.93620 0.83236 2.99275 -1.20188 -2.31059 1.78438 -0.28779 -2.90616 1.00722 1.34766 -1.02214 -0.75647 -3.12626 0.56608 1.33500 -0.81092 -0.60801 1.40247 -2.98916 -0.97868 0.73895 -1.35621 3.11967 1.02451 2.30726 0.37609 -1.01695 0.73085 2.83516 0.08179 -1.68393 2.57903 2.03190 0.26617 -1.75405 0.07273 -2.21771 -2.03913 1.95361 -1.46696 0.98083 0.44510 2.89289 0.67364 -1.47155 -2.75219 -0.72808 1.25048 2.50460 0.22153 -1.40163 -2.54464 -0.20310 1.48788 0.19689 -1.75778 1.89645 -0.05822 -2.12660 2.20191 -1.70393 0.16005 0.26121 2.12519 0.20378 -1.79511 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00006 0.00005 -0.00005 0.00008 -0.00016 0.00029 0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00023 -0.00001 -0.00007 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00004 -0.00043 -0.00030 -0.00000 0.00009 -0.00002 0.00000 0.00002 -0.00000 -0.00014 0.00003 -0.00000 -0.00026 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00009 0.00004 0.00017 0.00037 -0.00026 -0.00023 -0.00005 -0.00002 0.00018 0.00030 -0.00005 -0.00019 0.00036 0.00036 0.00001 -0.00018 0.00002 0.00017 -0.00011 0.00008 -0.00004 0.00013 -0.00004 -0.00008 0.00023 -0.00015 -0.00003 -0.00022 0.00007 0.00021 -0.00020 0.00004 -0.00006 0.00005 -0.00013 -0.00005 0.00004 -0.00017 -0.00006 -0.00020 0.00001 -0.00008 0.00007 -0.00019 -0.00005 0.00013 -0.00021 -0.00004 0.00022 0.00003 0.00001 -0.00010 -0.00000 -0.00023 0.00000 -0.00019 0.00014 0.00007 0.00009 0.00016 -0.00002 -0.00005 -0.00003 -0.00049 0.00016 -0.00047 0.00018 -0.00044 0.00022 -0.00077 0.00022 0.00026 -0.00046 -0.00024 0.00026 0.00048 0.00007 -0.00047 -0.00068 -0.00122 -0.00056 -0.00077 0.00062 0.00071 0.00084 0.00017 -0.00005 -0.00013 0.00044 0.00022 0.00015 0.00084 0.00127 0.00016 0.00060 -0.00049 -0.00110 -0.00050 -0.00112 0.00024 -0.00017 0.00015 -0.00001 -0.00005 0.00022 0.00047 0.00044 -0.00026 -0.00032 -0.00041 -0.00040 -0.00035 -0.00031 -0.00026 -0.00028 -0.00024 0.00046 0.00041 0.00043 0.00039 0.00054 0.00069 0.00002 -0.00001 0.00003 -0.00000 0.00002 -0.00038 0.00004 -0.00003 -0.00015 0.00016 0.00001 -0.00010 0.00001 0.00007 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00020 0.00016 0.00001 0.00017 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00000 -0.00031 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00004 0.00009 0.00001 -0.00006 -0.00008 -0.00002 -0.00005 0.00002 0.00001 -0.00012 -0.00010 0.00002 0.00008 -0.00003 0.00004 -0.00000 -0.00006 -0.00003 0.00003 0.00004 0.00004 0.00004 -0.00007 0.00001 0.00005 -0.00009 -0.00003 0.00005 0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00014 -0.00018 0.00013 0.00028 -0.00012 0.00016 -0.00002 -0.00008 0.00005 0.00001 0.00010 0.00003 -0.00011 0.00021 0.00006 0.00011 0.00004 0.00006 0.00004 0.00022 0.00021 0.00022 -0.00008 -0.00011 -0.00009 -0.00012 -0.00009 -0.00012 0.00003 -0.00005 -0.00014 -0.00006 -0.00010 -0.00007 -0.00011 0.00003 0.00014 0.00016 0.00027 -0.00032 -0.00041 0.00040 0.00039 0.00038 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00036 -0.00037 -0.00009 -0.00011 0.00010 0.00018 0.00021 0.00030 0.00007 0.00014 0.00008 0.00008 0.00004 -0.00004 -0.00012 -0.00004 -0.00010 -0.00003 -0.00007 -0.00003 0.00003 -0.00013 -0.00007 -0.00008 -0.00003 0.00023 0.00021 0.00021 0.00019 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00008 -0.00014 -0.00009 0.00005 -0.00003 -0.00019 0.00012 -0.00001 0.00013 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00063 -0.00013 0.00001 0.00027 -0.00001 0.00001 0.00004 0.00000 -0.00014 0.00006 -0.00000 -0.00056 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00009 0.00002 0.00020 0.00041 -0.00017 -0.00022 -0.00011 -0.00010 0.00015 0.00025 -0.00003 -0.00017 0.00024 0.00027 0.00003 -0.00010 -0.00001 0.00021 -0.00011 0.00002 -0.00007 0.00016 0.00000 -0.00004 0.00027 -0.00022 -0.00002 -0.00017 -0.00002 0.00018 -0.00015 0.00006 -0.00001 0.00003 -0.00011 -0.00006 -0.00001 -0.00014 -0.00005 -0.00022 -0.00000 0.00006 -0.00011 -0.00006 0.00023 0.00001 -0.00005 -0.00006 0.00014 0.00009 0.00002 -0.00000 0.00002 -0.00034 0.00021 -0.00012 0.00025 0.00012 0.00014 0.00019 0.00020 0.00016 0.00019 -0.00057 0.00006 -0.00056 0.00007 -0.00053 0.00010 -0.00074 0.00017 0.00012 -0.00052 -0.00035 0.00020 0.00037 0.00010 -0.00033 -0.00052 -0.00095 -0.00088 -0.00118 0.00102 0.00110 0.00122 0.00013 -0.00007 -0.00016 0.00043 0.00023 0.00014 0.00048 0.00090 0.00007 0.00049 -0.00039 -0.00092 -0.00029 -0.00082 0.00031 -0.00004 0.00023 0.00007 -0.00000 0.00018 0.00035 0.00039 -0.00036 -0.00036 -0.00048 -0.00043 -0.00033 -0.00044 -0.00034 -0.00037 -0.00027 0.00068 0.00062 0.00064 0.00058 0.00055 0.00071 2.65710 2.70260 2.58471 2.85026 3.35463 3.42363 1.93218 1.93440 2.88016 2.88682 1.84815 3.47708 1.81884 3.31690 1.86119 1.84130 1.85109 3.61838 1.81996 1.87069 3.42945 3.19071 1.84515 3.64278 1.83653 1.81545 1.89904 1.81794 3.06048 1.85395 1.83736 3.44890 1.82594 1.83197 1.88334 1.98575 1.87324 1.93933 1.89064 1.88844 2.16606 2.25197 2.00025 2.02768 1.98308 2.87725 1.86922 2.00993 1.83412 2.70509 1.94012 1.99764 1.86322 2.20336 1.86206 2.12064 1.67904 1.57608 1.97533 2.82613 2.01913 1.82579 1.77053 1.92016 1.87900 2.21036 1.69166 1.75891 2.17789 1.72060 2.15213 1.87939 1.85935 1.90839 1.85130 2.85784 1.84187 1.82920 1.80546 3.14148 3.15679 2.87546 2.91799 2.98965 3.19354 2.93637 2.95897 3.07857 3.25242 3.06597 3.32092 3.15970 2.97429 3.13224 2.93645 0.83247 2.99290 -1.20169 -2.31040 1.78454 -0.28760 -2.90674 1.00728 1.34710 -1.02207 -0.75700 -3.12616 0.56534 1.33517 -0.81081 -0.60853 1.40212 -2.98897 -0.97831 0.73905 -1.35654 3.11915 1.02356 2.30638 0.37491 -1.01593 0.73195 2.83638 0.08192 -1.68400 2.57888 2.03232 0.26640 -1.75391 0.07321 -2.21681 -2.03906 1.95410 -1.46735 0.97990 0.44481 2.89206 0.67395 -1.47158 -2.75196 -0.72801 1.25048 2.50478 0.22188 -1.40124 -2.54500 -0.20346 1.48741 0.19646 -1.75811 1.89601 -0.05856 -2.12697 2.20165 -1.70325 0.16067 0.26185 2.12577 0.20433 -1.79440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.001753 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.546544e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 24 26 26 27 29 29 2 3 4 5 18 20 6 7 13 11 19 23 17 19 21 12 15 17 14 16 23 21 18 28 20 22 24 25 26 27 28 29 30 31 1.4061 1.4301 1.3678 1.5082 1.7753 1.8118 1.0224 1.0237 1.5242 1.5276 0.978 1.8399 0.9625 1.7552 0.9849 0.9744 0.9795 1.9148 0.9631 0.9899 1.8151 1.6885 0.9764 1.9275 0.9719 0.9607 1.0049 0.962 1.6196 0.981 0.9723 1.8254 0.9662 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 19 7 7 12 11 6 6 14 9 9 9 12 12 18 2 8 8 10 10 10 16 8 8 8 15 15 24 24 24 27 17 27 27 30 1 1 1 1 1 1 2 3 5 5 5 8 11 11 11 12 13 13 13 17 17 17 17 17 17 18 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 18 20 6 7 7 23 12 15 15 17 14 16 16 12 18 28 18 28 28 17 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 26 30 31 31 107.9063 113.7745 107.3274 111.1154 108.3307 108.1983 124.0942 129.0046 114.6156 116.1902 113.6286 164.86 107.0896 115.1462 105.089 155.0002 111.1468 114.4413 106.7531 126.2492 106.6886 121.4918 96.2082 90.3017 113.1824 161.9162 115.6877 104.6124 101.4286 110.0296 107.6599 126.6538 96.9262 100.7679 124.7925 98.5798 123.3087 107.6793 106.5392 109.3463 106.0722 163.7503 105.5344 104.8179 103.445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 19 11 13 3 23 26 5 5 19 11 13 3 23 6 7 10 15 16 20 24 27 6 7 10 15 16 20 24 13 11 21 23 21 19 26 29 13 11 21 23 21 19 26 8 8 4 3 3 11 1 1 8 8 4 3 3 11 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.877 164.7552 167.1754 171.2938 182.9789 168.245 169.5285 176.3841 186.3487 175.6675 190.2734 181.0568 170.4022 179.4711 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 19 19 19 7 7 7 12 12 12 6 6 14 14 8 8 20 20 7 15 11 11 11 9 12 28 9 12 18 8 8 15 15 25 25 24 24 28 28 24 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 19 19 19 19 11 11 12 12 12 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 18 19 19 11 11 11 11 13 13 13 13 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 12 12 17 17 17 18 18 18 28 28 28 26 26 26 26 26 26 29 29 29 29 28 18 18 18 20 20 20 6 7 6 7 6 7 17 8 10 12 15 12 15 14 16 14 16 10 20 15 24 25 8 24 25 8 24 25 10 22 10 22 16 22 16 22 17 17 9 18 28 2 2 2 26 26 26 27 28 27 28 27 28 30 31 30 31 17 47.6905 171.4722 -68.8628 -132.3872 102.2374 -16.4889 -166.5109 57.7097 77.2153 -58.5641 -43.3424 -179.1217 32.4341 76.4897 -46.4625 -34.8364 80.3555 -171.2664 -56.0745 42.3388 -77.7053 178.744 58.6999 132.1964 21.5482 -58.2671 41.8744 162.443 4.6863 -96.4822 147.7676 116.4191 15.2505 -100.4996 4.1672 -127.0657 -116.8334 111.9338 -84.0504 56.1972 25.5025 165.7502 38.5968 -84.3134 -157.6891 -41.716 71.6473 143.5029 12.6929 -80.3076 -145.7969 -11.6367 85.2494 11.281 -100.7135 108.6585 -3.336 -121.8452 126.1603 -97.628 9.1701 14.9664 121.7645 11.6756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333515412 0 0 0 0 0 0 0 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:-.3595,-1.7573,-.1582;-1.7358,-2.0034,-.2131;-.1322,-.8114,.8688;.3757,-2.8854,.0564;.0495,-1.1652,-1.4787;1.055,-1.1967,-1.7139;-.3933,-.275,-1.7558;1.2427,1.9337,.5406;-4.1578,.2018,-.3816;3.1909,.7749,.1459;-1.0896,1.0072,-2.0442;-1.977,.9039,-1.6652;2.4945,-1.2578,-2.0142;2.8097,-2.1444,-1.8226;-.6821,1.7362,-1.5304;3.0455,-.6393,-1.4636;-3.2197,.3392,-.2384;-2.8266,-.541,-.124;1.7672,1.2649,1.0229;1.2367,.4593,.9461;3.8498,.378,-.4661;4.3029,1.1081,-.8902;-.1061,2.8424,-.2697;-.8376,2.7223,.417;-.0459,3.7814,-.4567;-1.9287,2.3326,1.4602;-1.4536,1.9178,2.2093;-2.4756,1.6419,1.0575;-.2574,1.1485,3.3186;-.3529,.1984,3.2122;.5898,1.3505,2.9018; 0.000000 1.399263 0.000000 1.414632 2.272237 0.000000 1.363514 2.304170 2.284637 0.000000 1.503813 2.343383 2.380934 2.328541 0.000000 2.176123 3.269901 2.868553 2.539227 1.033210 0.000000 2.179622 2.677635 2.691556 3.269530 1.032126 1.717196 0.000000 4.083961 4.994030 3.087644 4.920355 3.886423 3.862259 3.581622 0.000000 4.279679 3.279869 4.335408 5.502358 4.557781 5.559180 4.035766 5.745883 0.000000 4.371464 5.667487 3.752589 4.618594 4.033825 3.450777 4.191035 2.300835 7.389838 0.000000 3.425338 3.582521 3.565083 4.659685 2.517303 3.092839 1.487342 3.602672 3.581420 4.813840 0.000000 3.459743 3.258740 3.573095 4.781063 2.902184 3.688905 1.976431 4.036399 2.626098 5.477561 0.970445 0.000000 3.440827 4.657826 3.925613 3.380240 2.504682 1.471687 3.061303 4.275394 7.003454 3.046749 4.239884 4.978819 0.000000 3.600490 4.824096 4.204200 3.162937 2.948862 1.997176 3.709147 4.966953 7.491781 3.541564 5.018566 5.677062 0.960290 0.000000 3.767201 4.102479 3.542453 4.999650 2.992662 3.413632 2.044295 2.834233 3.969193 4.328260 0.980550 1.545205 4.391840 5.228437 0.000000 3.814162 5.126938 3.945590 3.805706 3.041863 2.082103 3.470308 3.726548 7.332497 2.147502 4.488552 5.258088 0.994580 1.565155 4.420659 0.000000 3.547196 2.773132 3.475960 4.838588 3.806382 4.775869 3.266202 4.802277 0.958900 6.436803 2.871261 1.974537 6.193125 6.710478 3.171753 6.458368 0.000000 2.750924 1.826624 2.884235 3.972919 3.239829 4.245575 2.941853 4.808834 1.546010 6.165597 3.016794 2.276996 5.692137 6.101131 3.429615 6.023761 0.970691 0.000000 3.879657 4.947831 2.818271 4.482828 3.887676 3.749239 3.841902 0.977241 6.181328 1.742413 4.199427 4.623377 4.014552 4.561459 3.569412 3.382729 5.226561 5.067550 0.000000 2.946342 4.030512 1.869434 3.566569 3.150895 3.138629 3.239792 1.529078 5.561491 2.135070 3.828041 4.164690 3.646022 4.113289 3.383078 3.207069 4.612696 4.319332 0.967599 0.000000 4.729944 6.077368 4.364982 4.795023 4.224862 3.442007 4.482581 3.198541 8.010004 0.982998 5.223458 5.972140 2.628537 3.047023 4.849312 1.636137 7.073248 6.748053 2.709412 2.971359 0.000000 5.521275 6.826895 5.142857 5.680466 4.858624 4.066856 4.971554 3.477556 8.524286 1.555987 5.515536 6.330839 3.182969 3.698398 5.065017 2.227908 7.589787 7.357752 3.180271 3.632374 0.958300 0.000000 4.608061 5.112837 3.827168 5.757322 4.188904 4.443900 3.465440 1.817058 4.837470 3.913749 2.735721 3.034050 5.159244 5.981771 1.773387 4.845677 3.995125 4.343889 2.769254 2.993382 4.664940 4.778310 0.000000 4.541694 4.851460 3.631683 5.748859 4.415151 4.845776 3.728619 2.228217 4.244348 4.482694 3.010447 2.990084 5.731891 6.481009 2.188405 5.469539 3.432661 3.859799 3.045716 3.115119 5.314875 5.544285 1.010437 0.000000 5.555618 6.031524 4.781032 6.699822 5.051964 5.251045 4.273479 2.463550 5.452232 4.458517 3.362381 3.670101 5.854221 6.718214 2.395919 5.487515 4.687137 5.150331 3.436460 3.827380 5.172980 5.123061 0.959323 1.584870 0.000000 4.670099 4.651738 3.669113 5.874483 4.978487 5.606618 4.415909 3.326108 3.591854 5.510397 3.839524 3.436854 6.672880 7.298858 3.294505 6.490330 2.919879 3.402006 3.871894 3.714016 6.397128 6.771794 2.564036 1.559086 3.052661 0.000000 4.506526 4.617767 3.315346 5.572462 5.036388 5.602212 4.653455 3.170916 4.119515 5.209096 4.365095 4.039049 6.596143 7.136732 3.822776 6.345926 3.406249 3.657231 3.493901 3.310682 6.136341 6.587811 2.969132 2.058884 3.544317 0.979294 0.000000 4.184550 3.930633 3.397882 5.443215 4.548361 5.310668 3.990605 3.765342 2.640970 5.804404 3.456032 2.864658 6.522600 7.110868 3.150016 6.483965 1.982443 2.506805 4.259647 3.897693 6.627911 7.072891 2.969299 2.064096 3.574026 0.968681 1.564388 0.000000 4.532401 4.959188 3.139829 5.226431 5.334931 5.705178 5.272058 3.253352 5.459044 4.700697 5.428868 5.277839 6.465446 6.832468 4.902948 6.080750 4.699214 4.615967 3.063180 2.887296 5.638005 6.205823 3.970898 3.351559 4.607599 2.765721 1.803662 3.205683 0.000000 3.896745 4.300380 2.561236 4.472144 4.901597 5.309945 4.990666 3.562956 5.233804 4.721574 5.369059 5.188894 6.127271 6.390643 4.996548 5.840769 4.488303 4.218576 3.228857 2.780380 5.587947 6.271688 4.378928 3.797130 5.137400 3.179236 2.274530 3.351416 0.960793 0.000000 4.463568 5.134204 3.054216 5.107387 5.080289 5.292414 5.030099 2.518266 5.885571 3.833026 5.234624 5.257901 5.882006 6.281917 4.627189 5.389528 5.039414 4.940167 2.219002 2.244470 4.787102 5.312740 3.573264 3.177023 4.194367 3.063607 2.230832 3.589252 0.965552 1.520661 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:.6142,-1.6193,.7091;-.3631,-2.6164,.616;-.017,-.4398,1.1691;1.6487,-1.9616,1.5287;1.1579,-1.3853,-.6734;2.0708,-.9063,-.742;.4922,-1.0719,-1.3972;-.0519,2.2869,-.2791;-3.2729,-2.4324,-.8863;2.2004,2.4187,.172;-.5548,-.6173,-2.3507;-1.3632,-1.08,-2.0782;3.3715,-.2204,-.8007;3.9642,-.6336,-.168;-.7514,.3328,-2.2092;3.3283,.7428,-.5567;-2.6317,-1.7399,-.7165;-1.9508,-2.1291,-.1446;.5021,2.2544,.5253;.4736,1.3227,.7849;3.1409,2.299,-.0877;3.3262,2.9619,-.7545;-1.2611,1.9115,-1.5824;-2.0493,1.6297,-1.0164;-1.5765,2.5821,-2.1916;-3.1348,1.0589,-.0538;-2.836,1.2762,.8531;-3.1093,.0939,-.1342;-1.9246,1.7674,2.33;-1.5244,.9697,2.6859;-1.1803,2.2676,1.9722; 0.4927489 0.4092358 0.3280108 -24.65657 -24.65301 -24.63972 -19.16588 -19.16518 -19.15370 -19.15129 -19.14719 -19.14670 -19.14525 -19.14344 -19.13413 -6.86750 -1.21207 -1.16788 -1.16362 -1.07116 -1.05776 -1.05162 -1.04928 -1.03895 -1.03630 -1.03161 -1.02568 -1.01668 -0.60022 -0.59673 -0.58101 -0.57331 -0.56900 -0.56226 -0.55783 -0.55696 -0.55498 -0.54973 -0.53451 -0.51534 -0.50239 -0.46392 -0.45543 -0.44751 -0.43884 -0.42855 -0.42369 -0.42038 -0.41286 -0.40858 -0.40413 -0.39874 -0.39114 -0.38413 -0.37601 -0.37129 -0.36102 -0.35458 -0.34939 -0.34771 -0.34391 -0.34222 -0.33715 -0.32963 -0.02256 -0.00187 0.01392 0.01796 0.03219 0.05499 0.05930 0.07323 0.07388 0.08199 0.08893 0.10097 0.10780 0.11747 0.12187 0.12681 0.13004 0.13982 0.14206 0.14692 0.15338 0.15702 0.16606 0.17038 0.18028 0.18118 0.18701 0.19060 0.19452 0.19884 0.20540 0.20823 0.21269 0.21919 0.22509 0.22897 0.23387 0.23783 0.24187 0.24430 0.25079 0.26153 0.26468 0.26874 0.27437 0.27630 0.28030 0.28511 0.29202 0.29464 0.30052 0.30312 0.30852 0.31524 0.31824 0.33406 0.34023 0.35381 0.36359 0.36587 0.37641 0.38771 0.39738 0.40646 0.41912 0.43097 0.43832 0.44304 0.45107 0.46797 0.48382 0.49178 0.49693 0.50655 0.50984 0.52156 0.52838 0.53696 0.54568 0.55189 0.55894 0.56573 0.57448 0.58030 0.58824 0.59680 0.61100 0.62005 0.63287 0.63957 0.64544 0.67174 0.68270 0.68514 0.69802 0.77254 0.91635 0.91962 0.92925 0.93507 0.93770 0.95546 0.96429 0.96960 0.97857 0.98340 0.99264 0.99462 1.01835 1.02570 1.02976 1.03244 1.04061 1.04654 1.05567 1.06544 1.07739 1.08623 1.09845 1.10482 1.11097 1.11820 1.14076 1.14616 1.18648 1.22154 1.22374 1.24299 1.25055 1.26327 1.26917 1.28238 1.28615 1.29859 1.30757 1.32666 1.33091 1.33383 1.34022 1.34949 1.36794 1.37384 1.38448 1.38558 1.39764 1.40787 1.41517 1.42868 1.43829 1.44324 1.45465 1.46751 1.48197 1.49484 1.50060 1.51840 1.52486 1.53519 1.54261 1.54557 1.56364 1.57321 1.57996 1.59664 1.60188 1.61999 1.63649 1.66449 1.67547 1.68001 1.69367 1.71174 1.71984 1.73088 1.73699 1.77312 1.78571 1.79502 1.83234 1.85731 1.90808 1.95658 1.98129 1.99990 2.00695 2.01138 2.02709 2.03400 2.09104 2.11171 2.12997 2.15952 2.19302 2.21472 2.24033 2.26376 2.28293 2.29873 2.31014 2.33147 2.33355 2.37858 2.41240 2.42794 2.45129 2.45605 2.48640 2.53179 2.55031 2.56972 2.58787 2.62512 2.63909 2.65795 2.67360 2.71133 2.71495 2.73757 2.75921 2.77055 2.80409 2.82910 2.87130 2.90637 3.03262 3.06277 3.07368 3.08308 3.10416 3.11194 3.11769 3.12205 3.13634 3.14359 3.14754 3.16205 3.16258 3.19097 3.20727 3.22417 3.24554 3.25011 3.28685 3.29050 3.29256 3.30048 3.31177 3.32141 3.33479 3.36387 3.46777 3.60823 3.64894 3.66389 3.68948 3.69892 3.71549 3.73291 3.77429 3.77748 3.79919 3.80168 3.81989 3.82811 3.83308 3.84481 3.87219 3.87619 3.88371 3.89350 3.90208 3.90227 3.90860 3.91974 3.93019 3.94759 3.96122 3.98679 4.09471 4.26189 4.27745 4.41062 4.65593 4.67347 4.95367 4.97279 4.98288 4.99293 4.99786 5.02012 5.03394 5.06388 5.10420 5.32791 5.34525 5.36490 5.38262 5.39120 5.42822 5.44968 5.48833 5.57765 5.60853 5.63089 5.64358 5.66509 5.67229 5.68484 5.70454 5.71911 5.84554 6.32031 6.35070 6.36882 6.42384 6.42716 6.46332 6.50203 6.65372 6.69320 14.57697 49.86076 49.87233 49.88353 49.89463 49.90380 49.92118 49.93333 49.93928 49.96411 66.83496 66.85270 66.85845 1-A. -0.8369 1.9227 -3.1053 3.7470 -75.9464 -77.8399 -85.6389 13.2881 3.1864 -6.4124 3.8620 1.9685 -5.8305 13.2881 3.1864 -6.4124 33.9996 24.4164 8.5001 -14.8336 -41.1226 -22.4926 -12.6764 13.8167 -48.1171 -1.7113 -1919.5508 -1379.0718 -883.6559 150.9121 56.7260 116.0621 -75.8800 41.7598 -77.7937 -473.6497 -499.2520 -374.2324 -59.6976 13.6095 33.7612 0 0 0 0 0 0 0 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:-.3297,-1.7965,-.1432;-1.7307,-1.916,-.1323;.0417,-.8832,.8928;.3265,-2.9888,-.0076;.0593,-1.1929,-1.4696;1.0561,-1.2533,-1.689;-.3552,-.2834,-1.691;1.1855,2.0302,.4791;-4.179,.2254,-.3222;3.1914,.8692,.0869;-1.0987,1.0306,-1.9233;-1.9825,.9338,-1.5247;2.5532,-1.3957,-1.9373;2.8656,-2.2708,-1.6842;-.706,1.814,-1.4858;3.1132,-.7408,-1.4501;-3.233,.351,-.1969;-2.8467,-.5368,-.0704;1.7136,1.331,.9136;1.1793,.5249,.8177;3.8637,.407,-.465;4.515,1.0585,-.7373;-.1705,3.0348,-.2539;-.8978,2.8921,.4247;-.1192,3.9786,-.4331;-2.0024,2.3402,1.4727;-1.5074,1.8797,2.1835;-2.5461,1.6605,1.0395;-.258,.9592,3.1446;-.3176,.0449,2.8379;.5947,1.2593,2.7945; 0.000000 1.406097 0.000000 1.430135 2.293239 0.000000 1.367777 2.323483 2.307696 0.000000 1.508248 2.348440 2.382615 2.331131 0.000000 2.145890 3.260128 2.798482 2.524139 1.022439 0.000000 2.164604 2.643282 2.682019 3.258475 1.023655 1.712378 0.000000 4.162481 4.944733 3.157069 5.115185 3.931128 3.936873 3.526465 0.000000 4.351699 3.258267 4.529914 5.543512 4.614263 5.609031 4.093249 5.716423 0.000000 4.422327 5.659726 3.693359 4.806328 4.060155 3.495510 4.131306 2.350639 7.409824 0.000000 3.428143 3.505628 3.590767 4.675130 2.547662 3.148690 1.527575 3.462476 3.563720 4.740514 0.000000 3.477702 3.181741 3.639123 4.797932 2.948689 3.747482 2.039042 3.905615 2.602364 5.419527 0.974374 0.000000 3.419094 4.677600 3.818252 3.349552 2.545456 1.524213 3.123483 4.409764 7.110495 3.103891 4.384452 5.115609 0.000000 3.579092 4.864192 4.067016 3.126258 3.013915 2.076028 3.784613 5.099145 7.596960 3.619714 5.164559 5.813766 0.963080 0.000000 3.870346 4.098164 3.673102 5.130161 3.102812 3.543308 2.136499 2.735955 3.992393 4.307694 0.979533 1.551065 4.596599 5.429764 0.000000 3.830943 5.155686 3.865651 3.860048 3.087290 2.133480 3.506709 3.887957 7.441971 2.227175 4.593743 5.364403 0.989910 1.567500 4.595147 0.000000 3.611583 2.720380 3.665329 4.884726 3.852601 4.816286 3.304102 4.774954 0.962488 6.451572 2.828016 1.914792 6.289670 6.802919 3.191775 6.560303 0.000000 2.815528 1.775267 3.064438 4.010705 3.291310 4.285412 2.982991 4.811439 1.555477 6.201646 2.990847 2.241465 5.777655 6.183997 3.480214 6.120927 0.976407 0.000000 3.882418 4.847712 2.774594 4.629663 3.845313 3.726261 3.697357 0.978004 6.121498 1.755227 4.005976 4.445743 4.033297 4.587931 3.441666 3.440712 5.163615 5.025274 0.000000 2.930745 3.915188 1.811755 3.708735 3.071965 3.075895 3.049900 1.542906 5.486438 2.168255 3.599815 3.956192 3.628529 4.113316 3.243851 3.238055 4.530838 4.257316 0.971854 0.000000 4.747984 6.066630 4.256215 4.924668 4.247625 3.483934 4.447311 3.270863 8.046034 0.984898 5.209730 5.964803 2.671125 3.106991 4.889187 1.688520 7.101998 6.787897 2.716089 2.977424 0.000000 5.654698 6.944283 5.141785 5.870034 5.045682 4.267918 5.140954 3.675528 8.743763 1.570679 5.737773 6.546314 3.363366 3.834297 5.328297 2.389727 7.799063 7.562073 3.263102 3.718869 0.960691 0.000000 4.835173 5.192301 4.087902 6.049144 4.405003 4.685317 3.620814 1.839926 4.895518 4.013538 2.768702 3.051704 5.466390 6.278018 1.815117 5.144789 4.072560 4.466812 2.795677 3.044686 4.819153 5.108156 0.000000 4.756878 4.911426 3.918538 6.022573 4.603393 5.046773 3.854180 2.255226 4.293668 4.574726 3.003127 2.968445 5.989423 6.728044 2.201983 5.727220 3.506725 3.975020 3.081474 3.173740 5.444150 5.831881 1.004907 0.000000 5.786163 6.118340 5.041935 6.994633 5.277340 5.507420 4.450067 2.516100 5.530025 4.571545 3.445471 3.732917 6.187657 7.037733 2.477481 5.809952 4.786621 5.287702 3.490340 3.896002 5.349805 5.485911 0.962007 1.588227 0.000000 4.745678 4.556948 3.860769 6.001203 5.038901 5.680193 4.427907 3.353526 3.525885 5.573198 3.750324 3.311021 6.807240 7.411198 3.272613 6.648706 2.873888 3.372168 3.890990 3.721266 6.473246 7.000281 2.611455 1.619613 3.140528 0.000000 4.507174 4.452004 3.420431 5.645064 5.023951 5.602102 4.584623 3.190483 4.019075 5.243642 4.213568 3.856325 6.648082 7.163035 3.756334 6.435828 3.313791 3.565597 3.505464 3.304400 6.166957 6.743498 3.010445 2.119011 3.630330 0.981037 0.000000 4.273425 3.850958 3.631712 5.564653 4.607118 5.376918 4.004383 3.791546 2.565154 5.869708 3.357084 2.724091 6.648655 7.222284 3.128308 6.632711 1.927532 2.480026 4.274323 3.901011 6.702276 7.306135 3.034039 2.147520 3.664983 0.972290 1.560746 0.000000 4.290565 4.601547 2.924942 5.085813 5.101286 5.475986 4.993727 3.214911 5.285076 4.610488 5.137734 4.977684 6.266900 6.596043 4.729922 5.946979 4.515160 4.390464 3.000472 2.769287 5.506569 6.153133 3.983228 3.397625 4.683628 2.783102 1.825377 3.187367 0.000000 3.503986 3.829401 2.184962 4.208970 4.497612 4.905650 4.540978 3.429937 4.992975 4.534400 4.924551 4.753365 5.754892 5.995394 4.687744 5.547477 4.219432 3.897861 3.079390 2.559717 5.340687 6.096200 4.303581 3.777194 5.119872 3.157713 2.282616 3.288054 0.966236 0.000000 4.338488 4.904734 2.917659 5.096126 4.947937 5.160237 4.837575 2.510802 5.794082 3.771772 5.017756 5.040183 5.768367 6.138192 4.507794 5.325369 4.942176 4.824639 2.189662 2.188293 4.694297 5.280392 3.609805 3.241872 4.280365 3.108150 2.275288 3.620238 0.969434 1.519540 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:.7044,-1.6736,.5437;-.3659,-2.5751,.4063;.2082,-.4967,1.1871;1.7765,-2.1893,1.2185;1.1577,-1.2995,-.8453;2.0613,-.8227,-.8844;.4483,-.8849,-1.4558;-.1763,2.3338,-.1574;-3.3296,-2.371,-.9321;2.1397,2.496,.2104;-.7221,-.3485,-2.2778;-1.5165,-.839,-1.999;3.417,-.127,-.8491;4.0171,-.5662,-.2371;-.9389,.5948,-2.1271;3.3819,.8251,-.5803;-2.6729,-1.6952,-.7356;-1.9653,-2.1322,-.2241;.4499,2.2003,.5819;.4509,1.2401,.732;3.0912,2.3917,-.0216;3.3826,3.2102,-.4316;-1.5201,2.1536,-1.4012;-2.2587,1.7857,-.8277;-1.8863,2.8748,-1.9221;-3.2205,.9703,.1887;-2.8303,1.0703,1.0832;-3.1779,.0214,-.019;-1.6894,1.3095,2.4878;-1.1836,.4888,2.553;-1.0366,1.952,2.1704; 0.5015195 0.4062905 0.3225491 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.64D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -3.29253742e-01 7.56444431e-01 -1.22172473e+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 -0.000232255 -0.001160914 -0.002971290 -0.007226773 0.001486347 -0.001230645 0.002996671 0.008461664 0.005380683 0.005287439 -0.006157311 -0.000482135 0.000616703 0.001647048 -0.002418849 -0.003605005 -0.000218272 0.001526113 0.001498175 -0.003031647 0.001548692 -0.001221848 0.001346414 -0.001044037 -0.003553082 -0.000481063 -0.000132180 -0.001316264 0.002140861 0.001977465 0.000057544 0.000263311 -0.001645359 -0.003035939 0.000397021 0.001290201 0.000420186 0.000606544 -0.001038865 0.001678612 -0.003170879 -0.000108538 0.000359528 0.001468706 0.000331756 0.000684641 -0.000550540 -0.000133600 0.003370993 0.005104341 -0.000309267 0.001674465 -0.005331405 0.000783821 0.002167543 0.000416825 0.002306559 -0.003815299 -0.003814379 -0.000045849 0.000389059 -0.002317272 -0.000528150 0.002676843 0.002701261 -0.000843436 0.001847263 -0.001384763 -0.000848369 -0.000289817 0.001063665 0.000061232 0.000340094 0.003133101 -0.000832786 -0.000643414 0.001686421 -0.000013464 -0.000055037 -0.000878745 0.002159404 -0.002495731 -0.002570037 -0.001262634 -0.002746344 0.003024565 0.000906503 -0.000083246 -0.004259614 -0.000599700 0.004254299 0.000378747 -0.001783280 0.008461664 0.002469309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99255588948 -1012.99255697447 -0.000001084987 -1012.99255695624 0.000000018231 -1012.99255699864 -0.000000042402 -1012.99255699885 -0.000000000212 -1012.99255699885 0.000000000003 -1012.99255699885 0.000000000002 -1012.99255700 7 1.009876049182e+03 -4.576926802230e+03 1.466387658325e+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) PT21918.300S Thu Sep 29 23:55:11 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 0.897925 -0.360838 -0.409880 -0.311917 -0.957001 0.586198 0.537542 0.361004 0.309651 0.411169 -0.649848 0.318754 -0.700809 0.273695 0.383411 0.449823 -0.656937 0.289117 -0.647308 0.264716 -0.684924 0.276765 -0.781140 0.412180 0.305125 -0.686365 0.405499 0.354585 -0.560756 0.269994 0.300568 -0.00000 -24.66402 -24.66225 -24.64689 -19.17763 -19.16843 -19.15426 -19.15132 -19.14681 -19.14239 -19.14066 -19.13679 -19.12845 -6.87914 -1.21680 -1.17523 -1.16989 -1.07871 -1.05826 -1.04815 -1.04450 -1.03325 -1.03231 -1.02792 -1.02151 -1.01118 -0.60828 -0.60605 -0.58379 -0.57296 -0.56857 -0.56282 -0.55568 -0.55524 -0.54608 -0.54290 -0.53309 -0.51939 -0.50776 -0.46289 -0.45621 -0.44684 -0.43925 -0.43140 -0.42649 -0.42180 -0.41186 -0.40799 -0.40600 -0.39799 -0.39386 -0.38606 -0.38335 -0.37734 -0.36218 -0.35342 -0.34878 -0.34581 -0.34517 -0.33748 -0.33253 -0.32204 -0.02159 -0.00156 0.01345 0.02343 0.03178 0.05394 0.05688 0.07438 0.07685 0.08150 0.08994 0.10627 0.10748 0.11563 0.12235 0.12536 0.13098 0.13827 0.14352 0.15052 0.15238 0.15816 0.16899 0.17145 0.17697 0.18164 0.18490 0.19405 0.19501 0.19758 0.20608 0.20901 0.21335 0.21955 0.22499 0.22891 0.23113 0.23314 0.23993 0.24464 0.25091 0.25379 0.26382 0.26725 0.27316 0.27401 0.27570 0.28107 0.28656 0.28930 0.29977 0.30052 0.30334 0.31039 0.31499 0.33117 0.33305 0.35259 0.35512 0.36272 0.36629 0.38445 0.39688 0.40677 0.41886 0.42164 0.43797 0.44513 0.44571 0.46842 0.47960 0.48937 0.49070 0.50211 0.51023 0.51658 0.52885 0.53845 0.54477 0.55289 0.55432 0.56481 0.57044 0.58302 0.58815 0.60524 0.61415 0.61730 0.63693 0.63890 0.64249 0.66809 0.67937 0.69221 0.69719 0.77419 0.91842 0.92387 0.93079 0.94148 0.94617 0.95348 0.95851 0.96761 0.97892 0.99093 0.99858 1.00344 1.02020 1.02615 1.03434 1.03763 1.04015 1.04579 1.05304 1.05527 1.06321 1.08975 1.09609 1.09979 1.10824 1.11866 1.12774 1.14277 1.17416 1.22711 1.23137 1.24259 1.25805 1.27080 1.27358 1.28052 1.29432 1.31019 1.31511 1.32358 1.33100 1.33603 1.34691 1.34945 1.36568 1.36990 1.37889 1.38998 1.40082 1.40956 1.41124 1.42503 1.43499 1.43749 1.44493 1.45922 1.47941 1.49779 1.50714 1.51036 1.52232 1.52503 1.53488 1.54586 1.55600 1.56543 1.57221 1.58146 1.58988 1.60331 1.63169 1.65591 1.68064 1.68161 1.69224 1.69919 1.72710 1.73379 1.74184 1.77709 1.78672 1.80495 1.83506 1.84976 1.90132 1.95439 1.96939 2.00542 2.00780 2.01145 2.02635 2.03296 2.08876 2.09581 2.13205 2.16696 2.20311 2.21610 2.24353 2.25113 2.28541 2.29875 2.30949 2.32184 2.33348 2.36730 2.38109 2.41187 2.43266 2.45058 2.46784 2.48784 2.52382 2.54815 2.59063 2.61650 2.64863 2.65468 2.68676 2.68700 2.71306 2.73933 2.74337 2.78014 2.80578 2.83308 2.84417 2.89524 3.03744 3.06327 3.08084 3.09317 3.10266 3.10873 3.11778 3.12085 3.13314 3.14150 3.14708 3.15622 3.16126 3.19438 3.19983 3.20742 3.22225 3.25163 3.28256 3.28508 3.28836 3.29457 3.31584 3.32489 3.33453 3.35792 3.44799 3.64047 3.65895 3.68484 3.68755 3.70101 3.71038 3.74407 3.76141 3.77255 3.78965 3.79350 3.79920 3.81996 3.82705 3.83578 3.86768 3.87547 3.88094 3.88311 3.89247 3.89804 3.90542 3.91710 3.92513 3.94934 3.95075 3.97470 4.07378 4.23965 4.25297 4.39151 4.65163 4.66193 4.94819 4.96552 4.97473 4.99033 4.99978 5.01258 5.03794 5.05804 5.10473 5.32945 5.34892 5.36256 5.37510 5.39905 5.42155 5.44914 5.47213 5.53392 5.60033 5.62404 5.63751 5.64669 5.65943 5.66847 5.69873 5.71787 5.79668 6.31011 6.34475 6.36550 6.41202 6.42375 6.46288 6.49652 6.65416 6.68982 14.54913 49.86178 49.86880 49.87912 49.89736 49.90393 49.91864 49.93432 49.93629 49.95596 66.82399 66.83934 66.85102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.911157 -0.363076 -0.432564 -0.304257 -0.943444 0.579521 0.553447 0.382078 0.312545 0.405144 -0.671762 0.325715 -0.691270 0.273888 0.386650 0.440870 -0.665489 0.293240 -0.692417 0.293515 -0.699645 0.291304 -0.775541 0.400723 0.313332 -0.682739 0.391112 0.356453 -0.565581 0.284917 0.292173 -0.00000 -2.79304294e-01 8.47979544e-01 -1.22914280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7099 2.1553 -3.1242 3.8613 -74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282 4.7668 5.6142 -10.3810 13.3253 6.2405 -5.7282 39.5968 46.7608 1.5083 -16.9149 -26.7178 -25.6166 -8.3190 4.2252 -40.7504 2.8457 -1928.7532 -1290.9791 -906.3526 170.2019 93.4401 131.4138 -63.4637 62.1914 -70.6894 -423.8622 -516.2653 -360.5527 -43.3964 19.0791 15.8802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.992557 1.459E-9 1.348E-5 13.1069601,-1.0496007,-12.0573594,2.9850386,-0.5047006,-3.7797411 C01 [X(B1F3H18O9)] 0.0966639 1.2731265 -0.8232116 -0.000009141 0.000013869 0.000018929 -0.000019538 -0.000000314 -0.000000835 0.000019918 0.000013331 -0.000014416 0.000008418 -0.000019702 -0.000002177 -0.000016351 -0.000009341 0.000003394 0.000028666 0.000009044 -0.000008530 0.000015447 -0.000015548 0.000002553 0.000001107 0.000038142 0.000037045 -0.000007430 -0.000006790 -0.000005281 -0.000008071 -0.000004096 -0.000006446 -0.000008935 0.000007597 -0.000001183 -0.000006000 -0.000002868 -0.000010283 -0.000011439 0.000003825 -0.000000177 -0.000003333 -0.000011138 0.000001445 0.000015054 0.000014440 0.000016778 -0.000006759 0.000002746 -0.000004918 -0.000008012 0.000011628 0.000005710 0.000012803 -0.000002466 -0.000005494 0.000004728 -0.000022810 -0.000032307 -0.000021312 -0.000012278 0.000011321 0.000016264 0.000002159 0.000015133 0.000004697 0.000001027 -0.000004516 0.000006318 -0.000029099 -0.000035715 -0.000010518 0.000000773 0.000013057 0.000001641 0.000008594 -0.000000052 -0.000003627 0.000017056 -0.000014103 0.000020059 -0.000021269 0.000021634 0.000003364 0.000003088 0.000003828 -0.000018603 0.000014163 0.000000212 -0.000002156 -0.000009055 -0.000004011 0.000002741 0.000005293 -0.000000595 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:-.3297,-1.7965,-.1432;-1.7307,-1.916,-.1323;.0417,-.8832,.8928;.3265,-2.9888,-.0076;.0593,-1.1929,-1.4696;1.0561,-1.2533,-1.689;-.3552,-.2834,-1.691;1.1855,2.0302,.4791;-4.179,.2254,-.3222;3.1914,.8692,.0869;-1.0987,1.0306,-1.9233;-1.9825,.9338,-1.5247;2.5532,-1.3957,-1.9373;2.8656,-2.2708,-1.6842;-.706,1.814,-1.4858;3.1132,-.7408,-1.4501;-3.233,.351,-.1969;-2.8467,-.5368,-.0704;1.7136,1.331,.9136;1.1793,.5249,.8177;3.8637,.407,-.465;4.515,1.0585,-.7373;-.1705,3.0348,-.2539;-.8978,2.8921,.4247;-.1192,3.9786,-.4331;-2.0024,2.3402,1.4727;-1.5074,1.8797,2.1835;-2.5461,1.6605,1.0395;-.258,.9592,3.1446;-.3176,.0449,2.8379;.5947,1.2593,2.7945; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 9Agua-BF3 CONF132 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3297,-1.7965,-.1432;-1.7307,-1.916,-.1323;.0417,-.8832,.8928;.3265,-2.9888,-.0076;.0593,-1.1929,-1.4696;1.0561,-1.2533,-1.689;-.3552,-.2834,-1.691;1.1855,2.0302,.4791;-4.179,.2254,-.3222;3.1914,.8692,.0869;-1.0987,1.0306,-1.9233;-1.9825,.9338,-1.5247;2.5532,-1.3957,-1.9373;2.8656,-2.2708,-1.6842;-.706,1.814,-1.4858;3.1132,-.7408,-1.4501;-3.233,.351,-.1969;-2.8467,-.5368,-.0704;1.7136,1.331,.9136;1.1793,.5249,.8177;3.8637,.407,-.465;4.515,1.0585,-.7373;-.1705,3.0348,-.2539;-.8978,2.8921,.4247;-.1192,3.9786,-.4331;-2.0024,2.3402,1.4727;-1.5074,1.8797,2.1835;-2.5461,1.6605,1.0395;-.258,.9592,3.1446;-.3176,.0449,2.8379;.5947,1.2593,2.7945; Optimization 9Agua-BF3 CONF132 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF132/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 24 26 26 27 29 29 2 3 4 5 18 20 6 7 13 11 19 23 17 19 21 12 15 17 14 16 23 21 18 28 20 22 24 25 26 27 28 29 30 31 1.4061 1.4301 1.3678 1.5082 1.7753 1.8118 1.0224 1.0237 1.5242 1.5276 0.978 1.8399 0.9625 1.7552 0.9849 0.9744 0.9795 1.9148 0.9631 0.9899 1.8151 1.6885 0.9764 1.9275 0.9719 0.9607 1.0049 0.962 1.6196 0.981 0.9723 1.8254 0.9662 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 19 7 7 12 11 6 6 14 9 9 9 12 12 18 2 8 8 10 10 10 16 8 8 8 15 15 24 24 24 27 17 27 27 30 1 1 1 1 1 1 2 3 5 5 5 8 11 11 11 12 13 13 13 17 17 17 17 17 17 18 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 18 20 6 7 7 23 12 15 15 17 14 16 16 12 18 28 18 28 28 17 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 26 30 31 31 107.9063 113.7745 107.3274 111.1154 108.3307 108.1983 124.0942 129.0046 114.6156 116.1902 113.6286 164.86 107.0896 115.1462 105.089 155.0002 111.1468 114.4413 106.7531 126.2492 106.6886 121.4918 96.2082 90.3017 113.1824 161.9162 115.6877 104.6124 101.4286 110.0296 107.6599 126.6538 96.9262 100.7679 124.7925 98.5798 123.3087 107.6793 106.5392 109.3463 106.0722 163.7503 105.5344 104.8179 103.445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 19 11 13 3 23 26 5 5 19 11 13 3 23 26 6 7 10 15 16 20 24 27 6 7 10 15 16 20 24 27 13 11 21 23 21 19 26 29 13 11 21 23 21 19 26 29 8 8 4 3 3 11 1 1 8 8 4 3 3 11 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.9905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.877 164.7552 167.1754 171.2938 182.9789 168.245 169.5285 176.3841 186.3487 175.6675 190.2734 181.0568 170.4022 179.4711 168.2318 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 19 19 19 7 7 7 12 12 12 6 6 14 14 8 8 20 20 7 15 11 11 11 9 12 28 9 12 18 8 8 15 15 25 25 24 24 28 28 24 27 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 19 19 19 19 11 11 12 12 12 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 18 19 19 11 11 11 11 13 13 13 13 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 12 12 17 17 17 18 18 18 28 28 28 26 26 26 26 26 26 29 29 29 29 28 28 18 18 18 20 20 20 6 7 6 7 6 7 17 8 10 12 15 12 15 14 16 14 16 10 20 15 24 25 8 24 25 8 24 25 10 22 10 22 16 22 16 22 17 17 9 18 28 2 2 2 26 26 26 27 28 27 28 27 28 30 31 30 31 17 17 47.6905 171.4722 -68.8628 -132.3872 102.2374 -16.4889 -166.5109 57.7097 77.2153 -58.5641 -43.3424 -179.1217 32.4341 76.4897 -46.4625 -34.8364 80.3555 -171.2664 -56.0745 42.3388 -77.7053 178.744 58.6999 132.1964 21.5482 -58.2671 41.8744 162.443 4.6863 -96.4822 147.7676 116.4191 15.2505 -100.4996 4.1672 -127.0657 -116.8334 111.9338 -84.0504 56.1972 25.5025 165.7502 38.5968 -84.3134 -157.6891 -41.716 71.6473 143.5029 12.6929 -80.3076 -145.7969 -11.6367 85.2494 11.281 -100.7135 108.6585 -3.336 -121.8452 126.1603 -97.628 9.1701 14.9664 121.7645 11.6756 -102.8522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00031 0.00038 0.00059 0.00074 0.00100 0.00118 0.00149 0.00250 0.00308 0.00371 0.00411 0.00419 0.00518 0.00530 0.00574 0.00685 0.00779 0.00817 0.00872 0.00993 0.01021 0.01051 0.01101 0.01190 0.01233 0.01302 0.01399 0.01438 0.01498 0.01532 0.01644 0.01709 0.01736 0.01812 0.01886 0.02026 0.02163 0.02187 0.02451 0.02560 0.02669 0.02880 0.02964 0.03033 0.03174 0.03383 0.03548 0.04031 0.04585 0.04730 0.05253 0.05471 0.05720 0.05941 0.06938 0.07105 0.07473 0.08285 0.09058 0.09456 0.09723 0.10855 0.15128 0.19571 0.22776 0.27339 0.30996 0.34113 0.35604 0.40052 0.42251 0.43669 0.44958 0.45402 0.45922 0.46671 0.47438 0.47640 0.49434 0.50553 0.52077 0.53196 0.53670 0.53915 0.54014 0.54483 Angle between quadratic step and forces= 78.91 degrees. 1 2 3 0.00132591 0.00000336 0.00000000 0.00000705 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.65714 2.70256 2.58472 2.85018 3.35477 3.42372 1.93213 1.93443 2.88034 2.88670 1.84816 3.47696 1.81884 3.31690 1.86119 1.84130 1.85105 3.61843 1.81996 1.87066 3.43007 3.19084 1.84514 3.64251 1.83654 1.81544 1.89900 1.81793 3.06062 1.85389 1.83736 3.44946 1.82592 1.83196 1.88332 1.98574 1.87322 1.93933 1.89073 1.88842 2.16585 2.25155 2.00042 2.02790 1.98319 2.87735 1.86907 2.00968 1.83415 2.70526 1.93988 1.99738 1.86319 2.20346 1.86207 2.12043 1.67915 1.57606 1.97541 2.82597 2.01913 1.82583 1.77026 1.92038 1.87902 2.21053 1.69168 1.75873 2.17804 1.72054 2.15214 1.87936 1.85946 1.90845 1.85131 2.85798 1.84192 1.82942 1.80546 3.14143 3.15690 2.87552 2.91776 2.98964 3.19358 2.93643 2.95883 3.07848 3.25240 3.06598 3.32090 3.16004 2.97408 3.13236 2.93620 0.83236 2.99275 -1.20188 -2.31059 1.78438 -0.28779 -2.90616 1.00722 1.34766 -1.02214 -0.75647 -3.12626 0.56608 1.33500 -0.81092 -0.60801 1.40247 -2.98916 -0.97868 0.73895 -1.35621 3.11967 1.02451 2.30726 0.37609 -1.01695 0.73085 2.83516 0.08179 -1.68393 2.57903 2.03190 0.26617 -1.75405 0.07273 -2.21771 -2.03913 1.95361 -1.46696 0.98083 0.44510 2.89289 0.67364 -1.47155 -2.75219 -0.72808 1.25048 2.50460 0.22153 -1.40163 -2.54464 -0.20310 1.48788 0.19689 -1.75778 1.89645 -0.05822 -2.12660 2.20191 -1.70393 0.16005 0.26121 2.12519 0.20378 -1.79511 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 0.00000 -0.00005 -0.00040 -0.00067 0.00022 -0.00013 -0.00078 0.00059 -0.00004 0.00056 0.00002 -0.00026 0.00005 -0.00004 0.00010 0.00128 0.00001 0.00006 -0.00138 0.00001 0.00001 0.00069 -0.00001 0.00002 0.00009 0.00002 -0.00034 0.00010 -0.00001 -0.00125 0.00007 -0.00008 0.00003 -0.00002 0.00002 -0.00003 -0.00008 0.00007 0.00104 0.00137 -0.00001 -0.00026 -0.00043 -0.00097 0.00037 0.00008 0.00003 -0.00104 0.00014 0.00005 0.00008 0.00017 -0.00012 0.00095 -0.00090 0.00041 -0.00096 0.00124 0.00079 0.00012 0.00057 -0.00062 -0.00011 -0.00119 0.00065 0.00001 -0.00018 0.00020 -0.00048 -0.00007 0.00026 -0.00010 -0.00004 -0.00054 -0.00008 0.00086 -0.00000 -0.00000 -0.00010 0.00070 0.00121 0.00037 0.00105 0.00011 0.00029 0.00028 -0.00021 0.00063 -0.00005 -0.00012 0.00214 0.00007 0.00035 0.00151 0.00149 0.00158 0.00253 0.00255 0.00253 -0.00152 -0.00051 -0.00153 -0.00052 -0.00149 -0.00048 -0.00152 0.00012 -0.00095 -0.00202 -0.00168 -0.00118 -0.00084 0.00070 0.00039 -0.00015 -0.00046 -0.01007 -0.01119 0.01001 0.01036 0.01016 0.00067 0.00054 0.00069 0.00143 0.00131 0.00145 -0.00008 0.00227 -0.00041 0.00194 -0.00154 -0.00387 -0.00065 -0.00298 0.00211 0.00182 0.00035 -0.00051 -0.00148 -0.00022 0.00008 0.00015 -0.00492 -0.00377 -0.00464 -0.00241 -0.00244 -0.00171 -0.00175 -0.00223 -0.00227 0.00332 0.00359 0.00341 0.00369 0.00432 0.00409 0.00005 0.00008 0.00000 -0.00005 -0.00040 -0.00067 0.00022 -0.00013 -0.00078 0.00059 -0.00004 0.00056 0.00002 -0.00026 0.00005 -0.00004 0.00010 0.00128 0.00001 0.00006 -0.00138 0.00001 0.00001 0.00069 -0.00001 0.00002 0.00009 0.00002 -0.00034 0.00010 -0.00001 -0.00125 0.00007 -0.00008 0.00004 -0.00002 0.00002 -0.00003 -0.00008 0.00007 0.00104 0.00137 -0.00001 -0.00026 -0.00043 -0.00097 0.00037 0.00008 0.00003 -0.00104 0.00014 0.00005 0.00008 0.00017 -0.00012 0.00095 -0.00090 0.00041 -0.00096 0.00124 0.00080 0.00011 0.00057 -0.00062 -0.00011 -0.00119 0.00065 0.00001 -0.00018 0.00020 -0.00048 -0.00007 0.00026 -0.00010 -0.00004 -0.00054 -0.00008 0.00086 -0.00000 -0.00000 -0.00010 0.00070 0.00121 0.00037 0.00104 0.00011 0.00029 0.00028 -0.00021 0.00063 -0.00005 -0.00012 0.00214 0.00007 0.00035 0.00151 0.00149 0.00158 0.00253 0.00255 0.00253 -0.00152 -0.00051 -0.00153 -0.00052 -0.00149 -0.00048 -0.00152 0.00013 -0.00095 -0.00202 -0.00168 -0.00118 -0.00084 0.00070 0.00039 -0.00015 -0.00046 -0.01007 -0.01119 0.01001 0.01036 0.01016 0.00066 0.00054 0.00069 0.00143 0.00130 0.00145 -0.00007 0.00227 -0.00041 0.00193 -0.00154 -0.00387 -0.00065 -0.00298 0.00211 0.00182 0.00035 -0.00051 -0.00148 -0.00022 0.00008 0.00015 -0.00492 -0.00377 -0.00464 -0.00241 -0.00244 -0.00171 -0.00175 -0.00223 -0.00227 0.00332 0.00359 0.00341 0.00369 0.00432 0.00409 2.65719 2.70265 2.58473 2.85013 3.35437 3.42305 1.93235 1.93430 2.87956 2.88729 1.84812 3.47752 1.81885 3.31664 1.86124 1.84126 1.85115 3.61971 1.81997 1.87072 3.42870 3.19085 1.84516 3.64319 1.83653 1.81546 1.89909 1.81795 3.06028 1.85399 1.83735 3.44821 1.82599 1.83189 1.88336 1.98572 1.87324 1.93930 1.89064 1.88849 2.16689 2.25292 2.00041 2.02764 1.98276 2.87638 1.86943 2.00976 1.83418 2.70422 1.94002 1.99743 1.86327 2.20364 1.86195 2.12138 1.67824 1.57647 1.97445 2.82721 2.01993 1.82595 1.77083 1.91976 1.87891 2.20934 1.69233 1.75874 2.17786 1.72074 2.15166 1.87929 1.85972 1.90835 1.85127 2.85744 1.84184 1.83027 1.80545 3.14142 3.15680 2.87623 2.91897 2.99001 3.19463 2.93654 2.95912 3.07876 3.25219 3.06660 3.32085 3.15991 2.97622 3.13243 2.93655 0.83387 2.99424 -1.20030 -2.30806 1.78693 -0.28525 -2.90769 1.00672 1.34613 -1.02265 -0.75796 -3.12674 0.56456 1.33512 -0.81187 -0.61003 1.40079 -2.99035 -0.97953 0.73965 -1.35582 3.11952 1.02405 2.29719 0.36490 -1.00694 0.74121 2.84532 0.08245 -1.68339 2.57972 2.03332 0.26748 -1.75260 0.07266 -2.21544 -2.03954 1.95555 -1.46849 0.97696 0.44445 2.88991 0.67576 -1.46973 -2.75185 -0.72859 1.24901 2.50438 0.22161 -1.40148 -2.54955 -0.20687 1.48325 0.19448 -1.76023 1.89474 -0.05997 -2.12883 2.19964 -1.70061 0.16364 0.26462 2.12888 0.20810 -1.79102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.005802 0.001327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.327012e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.7038374687 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) -0.0332997449 0.000000 1.406097 0.000000 1.430135 2.293239 0.000000 1.367777 2.323483 2.307696 0.000000 1.508248 2.348440 2.382615 2.331131 0.000000 2.145890 3.260128 2.798482 2.524139 1.022439 0.000000 2.164604 2.643282 2.682019 3.258475 1.023655 1.712378 0.000000 4.162481 4.944733 3.157069 5.115185 3.931128 3.936873 3.526465 0.000000 4.351699 3.258267 4.529914 5.543512 4.614263 5.609031 4.093249 5.716423 0.000000 4.422327 5.659726 3.693359 4.806328 4.060155 3.495510 4.131306 2.350639 7.409824 0.000000 3.428143 3.505628 3.590767 4.675130 2.547662 3.148690 1.527575 3.462476 3.563720 4.740514 0.000000 3.477702 3.181741 3.639123 4.797932 2.948689 3.747482 2.039042 3.905615 2.602364 5.419527 0.974374 0.000000 3.419094 4.677600 3.818252 3.349552 2.545456 1.524213 3.123483 4.409764 7.110495 3.103891 4.384452 5.115609 0.000000 3.579092 4.864192 4.067016 3.126258 3.013915 2.076028 3.784613 5.099145 7.596960 3.619714 5.164559 5.813766 0.963080 0.000000 3.870346 4.098164 3.673102 5.130161 3.102812 3.543308 2.136499 2.735955 3.992393 4.307694 0.979533 1.551065 4.596599 5.429764 0.000000 3.830943 5.155686 3.865651 3.860048 3.087290 2.133480 3.506709 3.887957 7.441971 2.227175 4.593743 5.364403 0.989910 1.567500 4.595147 0.000000 3.611583 2.720380 3.665329 4.884726 3.852601 4.816286 3.304102 4.774954 0.962488 6.451572 2.828016 1.914792 6.289670 6.802919 3.191775 6.560303 0.000000 2.815528 1.775267 3.064438 4.010705 3.291310 4.285412 2.982991 4.811439 1.555477 6.201646 2.990847 2.241465 5.777655 6.183997 3.480214 6.120927 0.976407 0.000000 3.882418 4.847712 2.774594 4.629663 3.845313 3.726261 3.697357 0.978004 6.121498 1.755227 4.005976 4.445743 4.033297 4.587931 3.441666 3.440712 5.163615 5.025274 0.000000 2.930745 3.915188 1.811755 3.708735 3.071965 3.075895 3.049900 1.542906 5.486438 2.168255 3.599815 3.956192 3.628529 4.113316 3.243851 3.238055 4.530838 4.257316 0.971854 0.000000 4.747984 6.066630 4.256215 4.924668 4.247625 3.483934 4.447311 3.270863 8.046034 0.984898 5.209730 5.964803 2.671125 3.106991 4.889187 1.688520 7.101998 6.787897 2.716089 2.977424 0.000000 5.654698 6.944283 5.141785 5.870034 5.045682 4.267918 5.140954 3.675528 8.743763 1.570679 5.737773 6.546314 3.363366 3.834297 5.328297 2.389727 7.799063 7.562073 3.263102 3.718869 0.960691 0.000000 4.835173 5.192301 4.087902 6.049144 4.405003 4.685317 3.620814 1.839926 4.895518 4.013538 2.768702 3.051704 5.466390 6.278018 1.815117 5.144789 4.072560 4.466812 2.795677 3.044686 4.819153 5.108156 0.000000 4.756878 4.911426 3.918538 6.022573 4.603393 5.046773 3.854180 2.255226 4.293668 4.574726 3.003127 2.968445 5.989423 6.728044 2.201983 5.727220 3.506725 3.975020 3.081474 3.173740 5.444150 5.831881 1.004907 0.000000 5.786163 6.118340 5.041935 6.994633 5.277340 5.507420 4.450067 2.516100 5.530025 4.571545 3.445471 3.732917 6.187657 7.037733 2.477481 5.809952 4.786621 5.287702 3.490340 3.896002 5.349805 5.485911 0.962007 1.588227 0.000000 4.745678 4.556948 3.860769 6.001203 5.038901 5.680193 4.427907 3.353526 3.525885 5.573198 3.750324 3.311021 6.807240 7.411198 3.272613 6.648706 2.873888 3.372168 3.890990 3.721266 6.473246 7.000281 2.611455 1.619613 3.140528 0.000000 4.507174 4.452004 3.420431 5.645064 5.023951 5.602102 4.584623 3.190483 4.019075 5.243642 4.213568 3.856325 6.648082 7.163035 3.756334 6.435828 3.313791 3.565597 3.505464 3.304400 6.166957 6.743498 3.010445 2.119011 3.630330 0.981037 0.000000 4.273425 3.850958 3.631712 5.564653 4.607118 5.376918 4.004383 3.791546 2.565154 5.869708 3.357084 2.724091 6.648655 7.222284 3.128308 6.632711 1.927532 2.480026 4.274323 3.901011 6.702276 7.306135 3.034039 2.147520 3.664983 0.972290 1.560746 0.000000 4.290565 4.601547 2.924942 5.085813 5.101286 5.475986 4.993727 3.214911 5.285076 4.610488 5.137734 4.977684 6.266900 6.596043 4.729922 5.946979 4.515160 4.390464 3.000472 2.769287 5.506569 6.153133 3.983228 3.397625 4.683628 2.783102 1.825377 3.187367 0.000000 3.503986 3.829401 2.184962 4.208970 4.497612 4.905650 4.540978 3.429937 4.992975 4.534400 4.924551 4.753365 5.754892 5.995394 4.687744 5.547477 4.219432 3.897861 3.079390 2.559717 5.340687 6.096200 4.303581 3.777194 5.119872 3.157713 2.282616 3.288054 0.966236 0.000000 4.338488 4.904734 2.917659 5.096126 4.947937 5.160237 4.837575 2.510802 5.794082 3.771772 5.017756 5.040183 5.768367 6.138192 4.507794 5.325369 4.942176 4.824639 2.189662 2.188293 4.694297 5.280392 3.609805 3.241872 4.280365 3.108150 2.275288 3.620238 0.969434 1.519540 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:.7044,-1.6736,.5437;-.3659,-2.5751,.4063;.2082,-.4967,1.1871;1.7765,-2.1893,1.2185;1.1577,-1.2995,-.8453;2.0613,-.8227,-.8844;.4483,-.8849,-1.4558;-.1763,2.3338,-.1574;-3.3296,-2.371,-.9321;2.1397,2.496,.2104;-.7221,-.3485,-2.2778;-1.5165,-.839,-1.999;3.417,-.127,-.8491;4.0171,-.5662,-.2371;-.9389,.5948,-2.1271;3.3819,.8251,-.5803;-2.6729,-1.6952,-.7356;-1.9653,-2.1322,-.2241;.4499,2.2003,.5819;.4509,1.2401,.732;3.0912,2.3917,-.0216;3.3826,3.2102,-.4316;-1.5201,2.1536,-1.4012;-2.2587,1.7857,-.8277;-1.8863,2.8748,-1.9221;-3.2205,.9703,.1887;-2.8303,1.0703,1.0832;-3.1779,.0214,-.019;-1.6894,1.3095,2.4878;-1.1836,.4888,2.553;-1.0366,1.952,2.1704; 0.5015195 0.4062905 0.3225491 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= 1.64D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99255699886 -1012.99255700 1 1.009876054350e+03 -4.576926800224e+03 1.466387651151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.19% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.52D+01 1.15D+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= 2.56D+00 2.35D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.01D-02 1.99D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.22D-04 1.22D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D-07 3.62D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.96D-10 9.83D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-13 2.81D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.22D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.507 2.284 94.027 1.092 -1.443 85.492 113.509 1.789 112.628 2.388 -3.408 103.070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9971.800S Fri Sep 30 00:16:00 2022 -24.66402 -24.66225 -24.64689 -19.17763 -19.16843 -19.15426 -19.15132 -19.14681 -19.14239 -19.14066 -19.13679 -19.12845 -6.87914 -1.21680 -1.17523 -1.16989 -1.07871 -1.05826 -1.04815 -1.04450 -1.03325 -1.03231 -1.02792 -1.02151 -1.01118 -0.60828 -0.60605 -0.58379 -0.57296 -0.56857 -0.56282 -0.55568 -0.55524 -0.54608 -0.54290 -0.53309 -0.51939 -0.50776 -0.46289 -0.45621 -0.44684 -0.43925 -0.43140 -0.42649 -0.42180 -0.41186 -0.40799 -0.40600 -0.39799 -0.39386 -0.38606 -0.38335 -0.37734 -0.36218 -0.35342 -0.34878 -0.34581 -0.34517 -0.33748 -0.33253 -0.32204 -0.02159 -0.00156 0.01345 0.02343 0.03178 0.05394 0.05688 0.07438 0.07685 0.08150 0.08994 0.10627 0.10748 0.11563 0.12235 0.12536 0.13098 0.13827 0.14352 0.15052 0.15238 0.15816 0.16899 0.17145 0.17697 0.18164 0.18490 0.19405 0.19501 0.19758 0.20608 0.20901 0.21335 0.21955 0.22499 0.22891 0.23113 0.23314 0.23993 0.24464 0.25091 0.25379 0.26382 0.26725 0.27316 0.27401 0.27570 0.28107 0.28656 0.28930 0.29977 0.30052 0.30334 0.31039 0.31499 0.33117 0.33305 0.35259 0.35512 0.36272 0.36629 0.38445 0.39688 0.40677 0.41886 0.42164 0.43797 0.44513 0.44571 0.46842 0.47960 0.48937 0.49070 0.50211 0.51023 0.51658 0.52885 0.53845 0.54477 0.55289 0.55432 0.56481 0.57044 0.58302 0.58815 0.60524 0.61415 0.61730 0.63693 0.63890 0.64249 0.66809 0.67937 0.69221 0.69719 0.77419 0.91842 0.92387 0.93079 0.94148 0.94617 0.95348 0.95851 0.96761 0.97892 0.99093 0.99858 1.00344 1.02020 1.02615 1.03434 1.03763 1.04015 1.04579 1.05304 1.05527 1.06321 1.08975 1.09609 1.09979 1.10824 1.11866 1.12774 1.14277 1.17416 1.22711 1.23137 1.24259 1.25805 1.27080 1.27358 1.28052 1.29432 1.31019 1.31511 1.32358 1.33100 1.33603 1.34691 1.34945 1.36568 1.36990 1.37889 1.38998 1.40082 1.40956 1.41124 1.42503 1.43499 1.43749 1.44493 1.45922 1.47941 1.49779 1.50714 1.51036 1.52232 1.52503 1.53488 1.54586 1.55600 1.56543 1.57221 1.58146 1.58988 1.60331 1.63169 1.65591 1.68064 1.68161 1.69224 1.69919 1.72710 1.73379 1.74184 1.77709 1.78672 1.80495 1.83506 1.84976 1.90132 1.95439 1.96939 2.00542 2.00780 2.01145 2.02635 2.03296 2.08876 2.09581 2.13205 2.16696 2.20311 2.21610 2.24353 2.25113 2.28541 2.29875 2.30949 2.32184 2.33348 2.36730 2.38109 2.41187 2.43266 2.45058 2.46784 2.48784 2.52382 2.54815 2.59063 2.61650 2.64863 2.65468 2.68676 2.68700 2.71306 2.73933 2.74337 2.78014 2.80578 2.83307 2.84417 2.89524 3.03744 3.06327 3.08084 3.09317 3.10266 3.10873 3.11778 3.12085 3.13314 3.14150 3.14708 3.15622 3.16126 3.19438 3.19983 3.20742 3.22225 3.25163 3.28256 3.28508 3.28836 3.29457 3.31584 3.32489 3.33453 3.35792 3.44799 3.64047 3.65895 3.68484 3.68755 3.70101 3.71038 3.74407 3.76141 3.77255 3.78965 3.79350 3.79920 3.81996 3.82705 3.83578 3.86768 3.87547 3.88094 3.88311 3.89247 3.89804 3.90542 3.91710 3.92513 3.94934 3.95075 3.97470 4.07378 4.23965 4.25297 4.39151 4.65163 4.66193 4.94819 4.96552 4.97473 4.99033 4.99978 5.01258 5.03794 5.05804 5.10473 5.32945 5.34892 5.36256 5.37510 5.39905 5.42155 5.44914 5.47213 5.53392 5.60033 5.62404 5.63751 5.64669 5.65943 5.66847 5.69873 5.71787 5.79668 6.31011 6.34475 6.36550 6.41202 6.42375 6.46288 6.49652 6.65416 6.68982 14.54913 49.86178 49.86880 49.87912 49.89736 49.90393 49.91864 49.93432 49.93629 49.95596 66.82399 66.83934 66.85102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.911157 -0.363076 -0.432564 -0.304257 -0.943444 0.579521 0.553448 0.382078 0.312545 0.405144 -0.671762 0.325715 -0.691270 0.273888 0.386650 0.440870 -0.665489 0.293240 -0.692417 0.293515 -0.699645 0.291304 -0.775542 0.400723 0.313332 -0.682739 0.391112 0.356453 -0.565581 0.284917 0.292173 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.911157 -0.363076 -0.432564 -0.304257 0.189524 0.040603 0.023488 -0.059704 -0.016824 -0.003197 -0.061486 0.064826 0.011509 0.00000 -2.79304476e-01 8.47979647e-01 -1.22914276e+00 1.00507460e+02 2.28396539e+00 9.40273361e+01 1.09174590e+00 -1.44349061e+00 8.54921032e+01 -0.7746 -0.0004 0.0008 0.0009 3.1634 4.5131 29.9393 42.8510 48.5222 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 29.9319 42.8483 48.5215 49.2534 58.2969 64.2747 72.8603 75.1656 81.0594 88.1920 108.3482 141.1252 155.3123 165.4038 182.8372 192.3130 195.1908 205.4815 217.9998 226.2362 236.2829 269.3594 286.3808 298.4861 304.0614 316.4972 325.7932 352.8776 356.4052 363.7002 380.0823 405.2365 455.9848 457.8603 495.2906 500.4129 502.4060 509.9700 522.5835 551.1247 575.6767 603.9493 629.9353 679.7347 696.9718 710.0374 738.9152 753.5541 763.6398 806.2585 838.9298 864.4333 913.4516 935.4045 1004.4049 1104.0369 1114.9127 1135.5869 1139.6291 1333.5459 1637.8205 1644.1290 1649.3355 1676.0298 1682.4730 1697.2232 1702.9047 1722.9903 1753.3598 2672.7699 2794.1234 3044.6165 3328.6361 3431.6318 3506.0588 3530.9947 3582.3421 3601.9718 3645.3801 3693.5174 3699.3164 3736.6529 3829.6446 3863.9462 3876.7353 3877.7928 3895.3306 6.7829 6.6529 6.1788 6.3151 6.7119 5.7276 7.6098 5.7695 7.2407 7.5078 7.6908 5.4806 5.1594 4.2048 1.2844 5.1758 5.1663 4.8360 5.3979 5.9643 6.0960 2.6374 6.5222 2.4789 1.4814 1.9108 3.5363 1.2739 4.7992 1.1885 1.2250 3.6565 1.1311 1.0753 1.7109 3.8153 2.1716 2.6731 1.3592 1.3185 1.0908 1.0830 1.0876 1.0621 1.0414 1.0472 6.0735 1.0857 1.1224 1.0945 1.0676 1.1258 1.1524 3.6881 5.7005 1.1276 2.1802 1.0437 1.2941 1.4372 1.0770 1.0723 1.0772 1.0795 1.0708 1.0702 1.0713 1.0663 1.0605 1.1227 1.0510 1.0703 1.0658 1.0627 1.0612 1.0614 1.0565 1.0608 1.0694 1.0683 1.0714 1.0511 1.0759 1.0665 1.0659 1.0699 1.0678 0.0036 0.0072 0.0086 0.0090 0.0134 0.0139 0.0238 0.0192 0.0280 0.0344 0.0532 0.0643 0.0733 0.0678 0.0253 0.1128 0.1160 0.1203 0.1511 0.1799 0.2005 0.1127 0.3152 0.1301 0.0807 0.1128 0.2211 0.0935 0.3592 0.0926 0.1043 0.3538 0.1386 0.1328 0.2473 0.5629 0.3230 0.4096 0.2187 0.2360 0.2130 0.2327 0.2543 0.2891 0.2981 0.3111 1.9538 0.3632 0.3856 0.4192 0.4427 0.4956 0.5666 1.9013 3.3883 0.8098 1.5967 0.7930 0.9903 1.5059 1.7022 1.7078 1.7265 1.7866 1.7858 1.8163 1.8304 1.8651 1.9209 4.7253 4.8342 5.8455 6.9579 7.3736 7.6858 7.7971 7.9880 8.1089 8.3731 8.5867 8.6389 8.6471 9.2969 9.3815 9.4384 9.4787 9.5461 1.6787 0.2869 1.1507 0.4284 0.9602 0.6155 0.2341 5.3738 5.0944 2.5555 0.6819 2.2283 14.2008 18.6176 86.6835 0.6632 0.1643 37.9278 21.2424 4.3678 61.1637 20.5564 15.6973 7.7876 34.3231 28.1941 30.3429 140.2638 35.9891 69.3029 66.3224 33.9494 45.0772 112.4749 32.4147 31.1369 51.2022 1.6805 126.0811 51.6703 5.7503 192.0814 119.2917 192.0716 85.6949 141.7449 7.4562 147.1025 7.3837 327.4656 167.1276 90.7785 77.5987 267.0632 347.3758 148.2147 148.5056 59.0233 504.5043 205.9348 138.6862 28.8437 56.4899 74.1676 67.0563 54.2489 57.1820 34.0993 27.0443 3031.1795 921.5037 1204.3767 989.2180 1025.1282 355.6835 537.5395 291.9361 595.3015 303.7662 336.1637 727.9578 145.1830 171.5819 89.7085 61.0863 111.1939 79.6025 -0.00 -0.02 -0.08 0.10 -0.14 -0.09 -0.15 -0.06 -0.13 0.04 0.12 -0.04 0.00 0.00 -0.08 -0.01 0.03 -0.06 -0.01 -0.03 -0.08 -0.02 -0.03 -0.09 -0.01 0.02 0.20 -0.02 -0.05 0.18 -0.07 -0.07 -0.04 -0.05 -0.06 0.05 -0.01 0.03 0.02 -0.05 -0.05 0.01 -0.06 -0.07 -0.07 -0.00 -0.00 0.12 0.03 -0.01 0.16 0.05 -0.04 0.10 -0.07 -0.08 -0.05 -0.10 -0.09 -0.11 0.01 -0.05 0.30 0.09 -0.01 0.43 -0.02 -0.03 -0.09 0.01 -0.01 -0.03 -0.04 -0.05 -0.09 0.07 0.04 0.07 0.08 0.12 0.05 0.10 0.02 0.13 0.07 0.29 0.04 -0.05 0.24 0.26 0.16 0.10 -0.17 0.04 -0.01 0.03 -0.06 0.10 0.05 0.20 0.01 0.13 0.03 -0.15 -0.08 -0.03 0.01 0.01 -0.07 0.07 -0.05 -0.08 -0.07 0.00 0.06 -0.06 -0.02 -0.10 -0.03 0.14 0.03 0.06 0.19 -0.08 -0.15 -0.02 -0.09 -0.12 0.01 -0.10 0.18 -0.19 0.07 0.11 -0.41 -0.05 -0.13 -0.05 -0.07 0.13 -0.03 -0.11 -0.01 0.07 -0.09 0.04 0.09 0.01 -0.01 0.03 0.07 -0.01 0.05 0.04 0.06 0.25 0.09 0.10 0.38 0.11 -0.08 -0.08 0.07 -0.02 -0.09 0.16 -0.07 -0.11 -0.01 0.06 -0.10 -0.02 0.05 -0.10 -0.08 0.05 -0.08 -0.04 -0.01 -0.09 -0.05 -0.01 -0.05 -0.02 -0.03 -0.09 -0.00 -0.10 -0.02 -0.05 -0.04 -0.12 0.05 -0.11 0.02 -0.06 -0.21 -0.01 0.06 -0.05 0.01 0.02 0.03 0.09 0.07 -0.06 0.01 -0.03 -0.11 -0.03 -0.09 0.12 0.03 -0.09 0.15 -0.09 0.04 -0.05 0.01 0.03 -0.03 0.02 -0.02 0.14 0.23 -0.03 0.24 0.30 0.05 -0.05 -0.02 -0.05 0.18 0.09 -0.06 0.09 0.03 -0.06 0.05 0.00 -0.03 -0.10 -0.03 0.03 -0.10 -0.05 -0.09 0.26 -0.14 -0.27 0.21 -0.37 0.02 -0.04 -0.04 0.02 0.00 -0.01 0.04 -0.03 -0.04 0.05 0.08 0.06 0.07 0.09 0.05 0.02 0.08 0.07 0.10 0.12 0.02 0.02 0.08 0.15 0.16 -0.01 -0.11 -0.06 -0.02 0.02 0.02 -0.11 -0.02 -0.20 -0.05 -0.03 -0.06 0.08 0.10 -0.02 -0.03 0.03 -0.04 0.00 0.01 -0.01 -0.07 -0.00 0.11 -0.04 0.19 0.01 0.01 0.02 0.01 0.02 0.05 0.03 -0.07 -0.04 0.02 -0.03 -0.03 -0.08 0.11 -0.22 0.12 0.15 -0.39 0.10 -0.06 -0.01 -0.08 0.11 -0.20 0.04 -0.01 0.00 0.03 -0.04 -0.00 0.07 -0.03 0.23 0.07 -0.03 0.22 -0.02 0.09 -0.13 -0.17 0.10 -0.21 0.25 -0.03 0.06 0.20 -0.01 0.01 0.31 -0.00 0.06 0.11 0.03 -0.06 0.03 0.04 -0.03 0.10 0.02 -0.04 -0.10 0.03 0.07 -0.14 0.00 0.10 -0.04 -0.01 0.11 -0.08 0.06 -0.03 -0.10 0.08 0.01 -0.05 0.12 -0.10 -0.11 0.08 0.02 -0.05 -0.02 -0.04 -0.08 0.03 -0.01 -0.06 -0.07 -0.08 0.08 0.11 -0.05 -0.12 -0.07 -0.07 0.10 0.14 0.02 -0.04 -0.13 -0.12 -0.05 -0.13 -0.14 -0.09 0.05 0.12 -0.14 0.03 0.16 -0.03 -0.13 -0.07 -0.04 0.06 0.10 -0.08 -0.09 -0.12 -0.09 -0.08 -0.10 0.09 0.15 -0.05 0.08 0.15 -0.02 0.11 0.10 0.08 0.16 0.05 0.02 0.05 -0.14 -0.02 0.11 -0.14 0.05 -0.03 -0.19 -0.03 0.17 -0.12 0.12 0.19 -0.15 0.11 0.10 -0.11 0.08 0.18 -0.14 0.12 0.30 -0.09 -0.10 0.06 0.01 0.20 0.03 -0.01 -0.07 0.07 -0.06 -0.01 -0.02 0.01 -0.14 0.05 0.08 -0.03 0.02 -0.07 -0.08 -0.00 -0.01 -0.04 -0.01 -0.06 -0.05 0.06 0.06 0.04 -0.05 0.03 0.29 0.06 0.08 -0.01 -0.09 -0.06 0.06 -0.08 -0.03 0.15 -0.01 -0.01 0.16 -0.15 -0.00 0.31 -0.03 -0.05 0.05 0.00 0.01 0.09 -0.07 0.05 0.25 -0.03 0.07 0.22 0.06 0.07 0.04 0.07 0.07 0.02 0.05 0.06 -0.02 0.05 0.03 -0.08 0.08 0.02 -0.00 0.03 0.08 -0.04 0.15 0.01 -0.06 -0.11 0.15 -0.09 -0.11 0.11 -0.08 -0.14 0.15 -0.07 -0.06 -0.25 -0.08 -0.03 -0.25 -0.36 -0.10 -0.12 0.11 -0.05 0.01 0.02 0.02 -0.05 -0.09 -0.14 -0.08 0.11 -0.03 0.02 0.01 -0.04 0.16 0.07 -0.03 0.15 0.07 -0.05 0.12 0.06 0.17 -0.15 -0.06 -0.02 -0.12 -0.04 0.28 0.04 -0.07 -0.08 0.03 0.05 -0.06 -0.02 0.04 0.01 0.08 0.02 0.04 0.03 -0.05 -0.12 0.02 0.08 0.14 0.09 0.00 -0.05 -0.10 -0.01 -0.03 -0.09 -0.03 0.27 -0.12 -0.14 0.20 -0.10 -0.01 0.30 0.12 -0.00 0.21 0.08 -0.15 -0.06 -0.02 0.15 -0.09 -0.05 0.09 -0.03 0.02 0.19 -0.17 -0.09 -0.01 -0.13 -0.06 -0.04 -0.13 -0.09 -0.00 -0.00 0.07 -0.17 0.00 0.07 -0.19 0.00 0.07 -0.15 0.02 0.02 -0.05 -0.00 0.03 0.07 0.10 0.02 0.00 0.09 0.01 -0.17 -0.10 0.00 -0.09 -0.10 -0.00 -0.08 -0.12 0.00 -0.07 0.05 -0.00 0.17 0.01 -0.14 -0.02 0.02 0.05 0.03 -0.11 -0.01 -0.07 -0.10 -0.01 -0.06 -0.05 -0.10 0.18 -0.30 -0.10 0.42 -0.08 -0.01 -0.00 -0.04 -0.07 0.08 0.00 -0.13 -0.04 0.02 -0.10 -0.04 0.03 0.05 0.20 0.11 0.04 0.17 -0.01 0.01 -0.07 -0.01 -0.01 -0.11 0.11 -0.01 0.13 0.07 -0.06 0.05 0.14 0.03 0.16 0.01 -0.11 -0.06 -0.03 -0.06 -0.05 0.03 -0.12 -0.03 -0.08 0.22 -0.06 -0.14 0.22 0.21 -0.01 0.11 -0.17 -0.03 0.02 0.05 0.04 -0.06 0.07 -0.07 -0.09 0.22 0.09 0.05 -0.09 -0.16 0.19 0.06 -0.13 0.13 0.03 -0.17 0.15 0.05 0.01 -0.07 -0.11 0.02 -0.02 0.07 -0.04 -0.06 -0.05 -0.12 0.07 -0.06 -0.12 0.08 -0.02 -0.09 -0.02 0.09 -0.22 -0.06 0.19 -0.11 0.08 -0.16 -0.03 -0.01 0.04 0.06 -0.05 0.03 0.06 -0.06 0.01 -0.02 -0.12 -0.10 -0.10 -0.11 -0.06 -0.03 0.01 -0.04 -0.10 -0.01 -0.12 0.05 0.16 -0.20 0.10 0.14 -0.16 0.04 0.21 -0.12 0.25 0.03 -0.10 0.20 0.00 -0.07 0.19 0.03 -0.09 0.03 -0.16 0.07 0.04 -0.15 -0.02 0.02 -0.10 0.16 0.01 0.11 -0.03 0.02 0.12 -0.17 -0.02 0.01 0.13 0.01 0.05 -0.06 0.04 0.27 0.04 0.10 0.15 0.01 0.04 0.11 -0.07 0.01 -0.13 0.03 -0.10 0.10 0.16 -0.02 -0.13 -0.05 0.01 -0.16 -0.17 0.04 -0.19 -0.15 0.20 -0.09 0.03 0.06 -0.12 0.15 -0.04 -0.17 -0.13 0.19 -0.09 0.01 -0.08 0.11 0.06 -0.04 0.14 0.02 -0.01 -0.05 0.06 -0.02 -0.04 0.16 -0.03 -0.11 -0.09 -0.02 -0.06 0.02 0.04 -0.25 -0.03 0.03 -0.15 0.02 0.09 -0.24 -0.04 -0.07 0.07 0.08 -0.10 0.06 0.09 -0.09 0.06 0.08 -0.11 -0.02 0.14 -0.11 -0.02 0.10 -0.12 -0.00 0.17 0.01 0.04 -0.03 -0.02 0.08 -0.20 -0.00 0.03 -0.03 -0.09 -0.06 0.05 0.13 0.08 0.02 0.14 0.04 0.02 0.09 0.07 0.05 -0.01 0.13 0.02 -0.21 -0.24 0.09 -0.04 -0.04 -0.00 -0.11 -0.01 0.27 -0.10 -0.01 0.28 0.19 -0.01 -0.03 0.21 0.00 -0.04 -0.10 0.01 0.15 0.14 -0.02 -0.01 -0.23 -0.23 0.10 -0.17 -0.22 0.02 -0.04 0.07 0.04 -0.08 0.07 -0.01 -0.04 -0.05 -0.03 -0.03 -0.01 0.05 0.04 0.16 -0.04 0.07 0.06 -0.07 -0.01 0.11 -0.06 0.20 -0.13 -0.11 0.14 -0.12 -0.09 0.10 -0.14 -0.07 -0.02 0.03 0.01 0.01 0.06 0.08 -0.03 0.05 0.01 -0.01 0.03 0.02 0.02 0.00 -0.01 -0.06 0.00 0.05 0.01 0.08 0.04 -0.01 0.08 0.04 0.01 0.04 0.02 -0.02 0.03 0.02 -0.05 -0.05 0.06 -0.03 -0.03 -0.11 -0.19 -0.03 0.04 -0.03 -0.03 0.00 -0.03 -0.04 0.00 0.02 -0.01 -0.00 -0.03 0.01 0.06 -0.02 -0.04 0.02 -0.03 -0.01 -0.02 -0.05 -0.02 -0.07 -0.07 -0.02 -0.04 -0.07 -0.04 0.09 0.03 -0.05 0.01 -0.20 -0.07 -0.01 -0.06 0.06 0.34 0.08 -0.03 0.10 0.02 -0.01 0.05 0.15 0.01 0.11 -0.03 0.07 0.02 0.11 0.03 -0.03 -0.11 0.07 -0.00 0.32 -0.05 -0.28 0.28 -0.08 -0.33 0.32 -0.09 -0.35 -0.05 -0.01 -0.00 -0.05 -0.01 -0.05 -0.04 -0.03 0.04 -0.08 -0.09 -0.02 -0.03 0.05 0.02 -0.01 0.02 0.03 0.01 0.06 -0.01 -0.05 0.12 0.01 0.02 0.16 0.48 -0.01 0.08 -0.03 0.08 0.09 -0.12 0.09 0.07 -0.14 -0.02 -0.01 -0.01 0.01 -0.01 -0.04 0.06 0.08 -0.06 -0.02 -0.01 -0.00 0.12 0.13 0.26 0.18 0.13 0.18 -0.03 0.17 0.00 -0.00 0.17 0.02 -0.02 -0.02 -0.01 0.12 0.01 0.15 -0.02 -0.04 0.06 0.01 -0.16 0.04 -0.09 -0.06 0.09 0.08 -0.21 -0.08 0.03 -0.12 -0.07 0.23 -0.22 -0.04 0.04 -0.01 -0.12 0.13 0.04 -0.21 -0.04 0.10 -0.06 -0.01 -0.06 0.02 0.04 -0.12 -0.03 -0.04 -0.10 0.07 0.02 -0.08 -0.03 -0.04 0.03 0.03 -0.04 -0.00 0.01 -0.05 0.01 0.03 -0.03 0.24 0.04 0.10 -0.06 -0.20 0.09 0.19 -0.03 -0.04 -0.06 0.04 -0.03 -0.06 0.08 0.05 -0.04 -0.03 -0.01 -0.04 0.04 -0.04 -0.06 0.01 0.08 -0.04 -0.08 0.06 -0.06 -0.09 0.03 -0.08 -0.06 -0.05 0.30 0.07 -0.01 0.30 0.07 0.06 0.04 -0.04 0.34 0.16 0.40 -0.04 -0.01 -0.09 -0.03 0.05 -0.06 -0.05 -0.08 -0.19 -0.06 0.11 0.04 -0.02 0.10 0.03 -0.08 0.10 0.06 0.03 0.03 0.02 0.12 0.07 -0.18 -0.06 0.18 0.14 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.02 -0.07 -0.06 -0.01 0.01 -0.01 -0.05 0.06 -0.08 0.00 0.01 0.01 -0.00 0.02 0.01 0.01 0.00 0.00 -0.09 0.07 0.15 0.02 0.01 0.01 0.03 0.04 -0.14 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.04 -0.04 -0.07 0.05 -0.03 -0.02 -0.05 0.01 -0.06 0.31 0.32 0.82 0.03 0.00 0.03 0.02 0.00 0.02 0.06 0.04 0.06 0.01 -0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.04 -0.00 0.03 -0.05 -0.01 0.05 -0.03 -0.02 0.00 0.03 -0.01 0.03 0.05 -0.01 -0.06 0.03 -0.02 0.02 -0.01 -0.05 0.07 0.08 0.00 0.04 0.07 0.07 0.04 0.10 -0.12 -0.01 -0.05 0.08 -0.14 0.04 -0.10 0.06 -0.14 -0.08 -0.09 -0.07 -0.16 -0.20 -0.06 -0.12 -0.10 -0.06 0.06 0.03 0.01 0.04 -0.06 -0.01 -0.16 -0.20 -0.11 0.05 0.10 0.03 -0.07 -0.00 0.06 -0.03 -0.01 0.03 0.10 -0.19 -0.05 0.12 -0.08 -0.10 -0.11 0.03 -0.10 -0.23 -0.20 0.08 0.21 0.19 0.05 0.14 0.10 0.11 0.32 0.32 -0.06 0.04 0.00 -0.10 0.02 0.02 -0.04 0.05 -0.02 -0.03 0.02 0.07 0.09 0.08 -0.09 -0.13 0.16 0.17 -0.03 0.06 -0.06 -0.07 0.09 -0.07 -0.01 0.06 -0.03 -0.10 -0.04 -0.04 -0.03 0.06 -0.02 -0.03 0.05 -0.02 -0.09 0.05 -0.02 0.02 -0.04 -0.04 0.48 -0.01 -0.26 -0.05 -0.06 -0.01 -0.12 -0.12 0.22 -0.07 -0.09 0.45 -0.04 0.01 0.02 -0.05 -0.01 0.01 -0.07 -0.09 0.12 -0.04 0.01 0.04 0.36 0.03 -0.01 0.33 0.03 0.05 0.02 -0.04 -0.04 0.01 -0.03 -0.02 -0.04 -0.04 0.01 -0.08 -0.07 -0.09 0.06 -0.05 0.02 0.04 -0.00 0.02 0.10 -0.07 -0.03 -0.00 0.02 0.02 -0.01 0.04 0.02 0.05 0.02 0.04 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 -0.01 -0.01 0.00 -0.03 0.02 0.02 -0.05 0.05 0.02 0.01 0.04 -0.04 -0.09 -0.03 0.06 0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.04 -0.05 -0.05 0.02 -0.03 0.17 0.13 -0.10 0.13 0.12 0.04 0.08 -0.07 -0.10 -0.18 -0.04 -0.08 -0.06 0.11 -0.03 -0.01 0.11 0.00 0.01 -0.06 -0.09 -0.25 0.15 -0.02 -0.08 0.12 -0.07 0.07 0.14 -0.02 0.09 -0.02 -0.12 0.18 0.03 -0.14 0.03 0.09 0.09 -0.03 0.09 0.22 0.24 -0.12 0.19 -0.09 -0.11 0.16 -0.12 -0.11 0.28 0.02 -0.10 -0.01 -0.03 -0.06 0.00 -0.05 -0.00 -0.01 -0.03 0.10 -0.02 0.03 -0.07 -0.11 0.22 0.24 -0.24 -0.15 0.01 -0.02 0.04 0.02 -0.03 0.04 -0.01 -0.03 0.01 0.05 0.03 0.02 -0.00 -0.04 0.00 -0.01 -0.06 -0.03 -0.03 -0.10 -0.01 -0.08 0.01 -0.04 -0.15 0.39 -0.15 0.06 0.07 0.01 -0.16 -0.18 0.01 -0.17 -0.09 0.13 0.14 -0.05 -0.03 0.12 -0.06 -0.01 -0.08 -0.16 -0.09 0.14 -0.06 -0.02 -0.02 0.26 -0.10 -0.12 0.13 -0.07 -0.10 0.01 -0.02 -0.03 0.01 -0.08 0.06 0.10 0.02 -0.01 0.08 -0.07 -0.04 0.08 0.10 0.02 -0.02 0.12 -0.11 0.14 0.23 0.17 -0.09 0.07 0.18 -0.11 0.08 0.18 -0.07 0.01 -0.12 -0.03 -0.15 -0.14 -0.03 0.08 -0.08 -0.12 -0.24 0.06 -0.00 0.00 0.07 -0.01 -0.08 0.02 -0.02 0.03 0.06 0.05 0.05 0.05 -0.01 0.02 0.02 0.10 0.02 0.00 -0.08 0.05 0.08 0.02 0.13 -0.11 0.30 -0.10 0.02 -0.06 0.01 -0.06 -0.11 0.10 -0.10 -0.03 0.13 -0.18 0.05 0.04 -0.22 0.06 0.08 -0.00 -0.08 -0.02 -0.15 0.08 -0.01 -0.05 0.24 -0.08 -0.09 0.17 -0.08 0.10 0.00 0.11 0.03 0.00 0.13 -0.00 -0.12 -0.05 0.12 -0.07 0.14 -0.07 0.05 -0.10 -0.08 0.01 -0.16 -0.08 0.03 -0.12 -0.11 -0.20 -0.18 -0.17 -0.13 -0.17 0.05 -0.19 -0.17 0.13 0.04 0.13 0.20 0.07 0.02 0.06 0.12 0.16 -0.05 -0.01 0.01 -0.06 -0.03 0.12 -0.06 -0.02 -0.01 0.02 0.00 -0.09 -0.07 -0.01 -0.02 -0.04 -0.12 -0.03 -0.05 0.04 -0.02 -0.10 -0.01 -0.11 0.03 0.04 -0.08 -0.09 0.03 -0.00 -0.03 0.01 0.04 -0.03 0.03 0.07 0.23 -0.07 -0.05 0.26 -0.08 -0.08 0.02 0.02 0.05 0.17 -0.10 0.04 -0.01 0.05 -0.00 -0.04 0.06 0.05 -0.07 0.03 -0.13 -0.07 0.04 -0.07 -0.06 0.15 0.09 -0.27 0.06 -0.26 0.15 -0.03 0.08 0.05 -0.02 -0.04 0.26 0.02 0.08 -0.16 -0.09 -0.21 -0.26 -0.07 -0.18 -0.09 -0.09 -0.19 0.16 0.02 0.21 0.19 0.03 0.11 0.10 0.04 0.12 -0.02 -0.03 -0.01 -0.03 -0.02 0.08 -0.03 -0.00 -0.02 0.00 -0.02 -0.06 -0.00 -0.01 -0.01 0.01 -0.04 0.01 0.01 0.02 -0.02 0.16 -0.03 0.07 -0.05 0.07 -0.03 -0.15 -0.10 0.03 -0.01 -0.02 -0.01 -0.00 -0.01 0.03 0.11 0.05 0.01 0.19 0.09 -0.03 -0.01 -0.01 -0.06 0.03 0.04 0.04 0.00 0.01 -0.00 -0.05 -0.05 0.01 0.20 -0.02 0.04 0.09 0.00 0.16 -0.14 -0.01 0.03 -0.21 -0.00 0.00 -0.06 0.03 -0.07 -0.02 0.02 -0.04 -0.10 0.02 -0.05 0.02 -0.02 0.05 0.03 0.03 0.04 0.05 -0.02 0.07 -0.03 0.02 -0.03 0.24 0.15 -0.50 -0.25 0.40 0.32 -0.05 0.04 -0.06 -0.11 0.07 0.03 -0.12 -0.03 0.04 0.07 0.06 -0.22 -0.00 0.01 0.02 0.02 -0.03 0.06 0.03 -0.00 -0.07 -0.07 0.05 0.02 0.05 -0.03 -0.25 0.06 0.00 0.00 0.36 -0.24 0.10 0.34 -0.18 0.21 -0.08 -0.01 -0.00 -0.09 -0.01 0.01 0.37 -0.22 -0.05 -0.05 -0.00 -0.03 -0.05 -0.03 0.06 -0.15 -0.07 0.17 -0.06 -0.01 0.00 -0.10 -0.01 -0.02 0.06 0.00 -0.02 0.07 0.02 0.03 -0.02 0.17 0.03 -0.00 0.09 -0.02 -0.05 0.22 0.12 -0.01 -0.03 0.04 0.01 -0.04 0.03 -0.07 -0.03 0.04 0.00 0.00 -0.02 0.03 0.01 -0.07 -0.03 0.03 -0.03 -0.02 -0.01 0.01 -0.02 -0.03 0.10 -0.04 -0.01 -0.04 -0.00 -0.04 -0.05 0.02 0.04 0.01 0.02 0.05 0.06 0.04 0.05 -0.00 0.01 0.07 -0.01 0.21 -0.08 -0.43 0.04 -0.05 -0.05 -0.03 0.02 -0.03 -0.01 0.08 0.15 0.06 0.18 0.06 0.20 0.19 -0.07 0.02 0.04 -0.08 0.03 0.17 0.09 -0.03 0.02 0.03 -0.07 0.01 0.07 -0.00 0.05 0.00 0.02 0.03 -0.07 0.03 -0.15 -0.06 0.15 -0.16 -0.00 0.02 -0.02 -0.02 0.04 -0.05 -0.01 -0.02 -0.00 0.02 -0.01 -0.02 0.01 0.02 -0.06 0.00 -0.13 -0.02 0.01 0.00 -0.01 -0.01 -0.22 -0.11 0.40 0.20 -0.30 -0.21 -0.01 -0.00 -0.00 -0.02 -0.00 0.04 -0.03 -0.00 -0.01 0.01 -0.01 -0.04 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 0.05 0.02 -0.37 0.16 0.69 0.02 -0.03 -0.02 0.01 -0.03 0.04 0.01 -0.18 -0.25 0.03 0.06 0.02 0.04 0.07 0.01 -0.11 -0.07 0.18 0.01 0.06 0.01 0.04 -0.02 -0.07 0.06 0.00 -0.07 -0.00 0.00 0.00 -0.02 -0.00 -0.04 0.01 -0.05 -0.02 0.04 -0.04 0.01 -0.05 -0.00 0.06 -0.08 0.05 0.05 -0.03 -0.13 -0.13 0.02 0.05 -0.05 -0.00 0.08 -0.05 0.23 0.06 -0.09 0.01 -0.00 0.01 -0.08 -0.05 0.06 0.09 -0.09 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.02 0.00 0.01 -0.00 -0.03 -0.01 -0.02 -0.00 0.00 0.13 0.12 0.01 -0.06 0.03 0.08 -0.11 0.08 0.03 0.03 -0.02 0.01 0.03 -0.03 -0.02 -0.01 -0.07 -0.02 -0.01 -0.09 -0.03 0.02 -0.02 0.02 -0.04 -0.08 0.03 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.15 0.08 -0.02 0.16 0.06 -0.08 -0.11 0.05 0.05 -0.10 -0.02 -0.07 -0.00 0.03 -0.04 0.01 0.04 -0.02 -0.05 -0.06 -0.13 -0.03 -0.02 0.03 0.02 -0.02 0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.35 -0.17 0.55 0.31 -0.42 -0.21 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.02 0.04 0.05 -0.09 -0.36 0.23 0.47 0.04 -0.04 0.03 -0.01 0.04 0.03 -0.05 0.04 -0.08 0.00 0.03 0.01 -0.00 0.02 0.01 0.01 0.04 0.01 0.02 0.03 -0.00 0.02 0.00 -0.03 -0.00 -0.09 -0.09 -0.07 -0.01 -0.01 -0.11 -0.02 -0.07 0.03 -0.02 -0.02 -0.00 -0.00 -0.00 0.21 0.09 -0.13 0.19 0.18 -0.15 0.24 0.02 -0.25 -0.15 -0.14 0.20 -0.13 -0.06 0.18 0.12 -0.12 0.19 -0.02 -0.01 -0.04 0.03 0.02 -0.13 -0.10 0.03 -0.12 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.02 0.04 -0.01 0.02 0.02 -0.01 -0.04 -0.02 -0.03 -0.01 -0.08 -0.02 -0.06 -0.03 0.03 0.15 0.01 0.08 -0.05 -0.08 0.02 -0.09 0.07 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.06 0.04 -0.06 -0.46 0.22 0.59 0.02 -0.01 0.09 -0.09 0.10 -0.27 0.00 0.00 0.01 0.01 0.03 0.03 0.01 -0.00 -0.00 -0.13 -0.02 -0.09 0.01 -0.02 0.02 -0.13 -0.03 -0.10 0.01 0.02 0.02 0.01 0.01 0.01 -0.10 -0.24 -0.27 -0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.04 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 0.05 0.00 0.02 0.04 0.03 0.00 -0.02 0.12 -0.12 0.11 0.04 0.12 -0.18 -0.07 -0.17 0.02 -0.03 0.26 0.08 0.01 0.23 0.03 -0.07 0.19 0.06 0.01 0.11 0.02 -0.15 0.18 -0.22 0.00 -0.05 0.07 0.07 -0.05 0.01 0.10 -0.09 0.07 -0.05 -0.07 -0.06 -0.46 -0.08 0.34 0.02 -0.06 0.02 -0.03 -0.04 -0.17 -0.04 0.02 0.00 -0.18 -0.19 0.01 -0.00 -0.03 0.00 -0.07 -0.05 -0.12 0.00 0.04 0.02 -0.14 0.05 -0.05 -0.01 0.02 0.04 -0.00 -0.00 0.03 -0.08 -0.11 -0.10 0.00 -0.00 -0.02 -0.03 0.05 -0.01 0.06 -0.01 0.02 -0.00 0.01 0.01 -0.02 -0.02 -0.07 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.00 -0.04 -0.03 0.02 0.01 -0.05 -0.22 -0.01 -0.16 0.13 0.09 -0.01 0.07 -0.05 0.02 -0.00 0.03 -0.01 0.05 0.04 0.03 0.03 -0.03 -0.24 0.09 0.29 0.02 0.03 -0.18 -0.07 0.04 -0.08 0.01 -0.01 -0.00 -0.03 -0.13 -0.04 -0.00 0.03 -0.00 0.17 0.05 0.16 -0.00 -0.02 0.02 0.06 -0.11 -0.12 -0.02 -0.04 -0.04 -0.02 -0.03 -0.03 0.18 0.48 0.54 -0.01 0.01 -0.00 -0.01 0.05 -0.00 0.08 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.00 0.04 -0.05 -0.03 0.02 -0.00 0.00 0.00 0.02 0.02 -0.05 -0.01 -0.04 0.02 -0.04 -0.01 0.03 0.02 0.02 0.03 0.03 0.00 0.01 0.01 0.04 0.02 -0.05 -0.02 0.29 -0.39 0.33 -0.00 0.01 0.01 -0.01 -0.00 0.03 -0.05 -0.05 -0.19 -0.01 -0.02 -0.02 -0.11 0.01 0.10 -0.07 -0.01 -0.02 -0.03 -0.00 -0.05 -0.02 0.02 -0.03 0.21 0.50 0.07 0.01 0.01 0.00 0.01 0.01 0.06 -0.00 0.01 0.01 -0.02 -0.00 -0.02 0.00 -0.00 -0.03 0.03 0.00 0.00 0.04 0.14 0.15 0.01 -0.00 0.02 0.08 -0.21 0.01 -0.25 0.02 -0.13 -0.00 -0.01 -0.01 0.15 0.10 0.17 -0.11 0.07 -0.08 0.06 0.00 0.03 -0.04 0.15 0.06 -0.16 -0.05 -0.03 0.10 -0.08 -0.05 0.22 -0.02 0.07 0.25 0.02 0.09 0.27 -0.06 0.06 -0.02 0.03 0.01 -0.15 0.19 -0.11 0.00 0.05 0.03 -0.10 0.06 -0.04 -0.07 0.11 0.14 -0.07 -0.08 -0.04 -0.20 0.06 0.19 -0.06 0.07 -0.10 -0.15 -0.03 -0.17 0.03 -0.02 0.00 -0.05 -0.23 -0.08 0.00 0.01 0.00 -0.02 0.01 -0.03 0.00 0.04 0.02 -0.02 0.02 -0.03 0.01 -0.04 -0.01 0.02 -0.07 -0.01 -0.02 0.01 0.07 -0.00 -0.00 -0.00 -0.08 0.22 0.00 0.20 -0.03 0.15 0.01 0.02 0.00 -0.26 -0.17 -0.26 0.18 -0.13 0.08 -0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.02 0.04 -0.00 0.01 0.05 -0.00 0.04 0.08 0.02 -0.00 0.07 -0.03 -0.06 -0.20 0.23 -0.06 0.01 -0.11 0.06 -0.01 0.02 -0.01 0.06 -0.04 0.11 -0.02 -0.01 0.00 0.02 0.04 0.00 -0.06 0.00 0.01 -0.01 0.01 -0.08 0.03 -0.01 0.01 -0.15 -0.23 0.07 0.01 0.01 0.00 -0.07 0.02 0.10 0.01 0.00 -0.00 -0.13 0.07 0.04 -0.01 -0.02 -0.00 -0.02 0.07 0.04 0.06 0.02 -0.00 -0.01 0.03 -0.00 0.09 -0.25 -0.01 0.01 0.08 -0.24 -0.00 -0.03 -0.02 0.38 0.24 0.50 -0.25 0.15 -0.16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.02 0.01 -0.02 0.02 0.00 -0.01 -0.08 -0.28 0.01 0.02 0.01 -0.10 -0.03 0.38 -0.20 -0.00 0.01 -0.01 0.06 -0.09 -0.02 0.01 0.00 -0.02 -0.11 -0.07 0.04 -0.06 -0.03 0.16 -0.10 -0.04 0.14 -0.00 0.00 0.01 -0.05 -0.02 0.06 -0.01 -0.02 0.00 0.31 0.01 0.13 -0.03 0.01 0.01 0.42 -0.23 -0.15 -0.01 0.02 0.01 -0.12 0.16 -0.05 0.17 -0.11 -0.30 0.01 -0.01 0.01 0.00 -0.06 0.02 0.04 0.01 -0.06 -0.00 -0.00 0.02 0.08 0.04 -0.04 -0.11 0.01 -0.18 0.04 0.06 -0.01 0.09 0.05 0.03 -0.07 0.01 0.04 -0.03 -0.07 0.02 -0.02 -0.03 -0.09 -0.07 0.04 -0.13 -0.07 -0.04 -0.06 -0.17 -0.05 0.12 0.00 0.02 -0.07 -0.04 -0.13 -0.12 0.01 -0.00 -0.00 0.01 -0.02 -0.02 0.00 0.02 0.01 -0.07 -0.16 -0.05 0.03 -0.02 0.14 0.13 -0.01 0.10 -0.01 0.01 0.00 -0.03 -0.02 0.01 -0.00 0.00 -0.01 -0.15 0.04 0.19 0.01 0.00 -0.00 -0.06 0.05 0.04 -0.01 -0.00 0.01 -0.20 0.14 -0.15 0.34 0.09 -0.10 -0.01 -0.02 0.02 0.26 0.03 -0.11 0.05 -0.01 0.00 0.00 -0.00 -0.05 -0.05 -0.01 0.25 0.21 0.07 0.52 -0.10 0.11 -0.02 0.12 -0.12 0.02 -0.01 0.15 0.15 -0.15 0.00 -0.14 0.13 -0.09 -0.01 0.22 -0.19 0.09 0.27 -0.05 -0.09 0.01 -0.12 -0.04 0.12 -0.12 0.02 0.03 0.03 0.08 -0.03 0.01 0.01 0.01 -0.10 -0.09 -0.03 -0.05 0.00 0.24 0.42 0.08 -0.13 -0.03 0.08 -0.26 0.04 -0.31 -0.02 0.02 -0.01 0.07 0.14 -0.03 -0.01 -0.01 -0.00 0.08 0.01 0.09 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.03 0.05 -0.02 0.07 -0.00 -0.05 0.01 -0.01 0.00 -0.07 0.03 0.03 -0.02 -0.02 0.04 0.01 0.01 0.02 -0.12 -0.09 -0.22 0.04 -0.09 -0.14 0.05 0.06 0.05 0.12 0.07 -0.02 -0.10 0.06 0.03 0.01 -0.10 -0.00 -0.09 -0.07 -0.04 -0.12 -0.07 -0.15 -0.14 -0.08 -0.01 0.15 0.06 -0.09 -0.11 0.09 0.05 0.02 0.12 0.05 0.02 -0.01 0.01 -0.07 0.17 0.08 0.03 0.03 0.00 -0.03 -0.07 -0.01 0.18 0.05 -0.15 0.01 -0.01 0.12 0.00 -0.01 -0.00 -0.01 -0.09 -0.05 0.01 -0.01 0.01 0.07 -0.04 -0.13 -0.02 -0.01 -0.01 0.11 -0.07 -0.04 0.01 0.01 -0.00 0.20 -0.17 0.15 -0.38 -0.11 0.10 0.00 0.02 -0.02 -0.21 -0.06 0.08 -0.06 0.02 -0.02 0.00 -0.01 0.03 0.14 0.07 -0.07 -0.22 -0.02 -0.47 0.00 -0.02 0.11 -0.00 0.01 -0.11 -0.03 0.11 -0.07 0.12 -0.04 -0.03 -0.13 -0.06 0.15 -0.10 -0.18 0.09 -0.11 -0.02 0.16 -0.05 -0.16 -0.01 0.08 -0.02 -0.18 0.01 -0.13 0.05 -0.01 0.01 -0.02 0.03 -0.12 -0.16 0.02 -0.01 0.02 0.25 0.36 0.05 -0.12 -0.04 0.17 -0.09 0.07 -0.27 0.00 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 -0.01 0.08 0.03 0.14 0.02 -0.02 0.01 -0.16 0.05 0.01 -0.02 -0.00 0.01 -0.21 0.22 -0.10 0.38 0.08 -0.15 0.01 -0.01 0.01 0.05 0.01 -0.01 0.12 0.00 -0.03 0.00 0.00 -0.00 -0.05 -0.03 -0.03 0.02 -0.03 -0.02 -0.04 0.01 0.04 -0.01 -0.04 -0.03 0.01 0.06 -0.01 0.01 0.01 -0.04 0.01 -0.02 0.08 0.01 -0.02 0.07 0.03 -0.08 0.04 -0.13 0.11 0.15 -0.06 0.02 0.14 -0.04 0.24 -0.19 -0.01 -0.00 -0.00 -0.12 0.23 0.12 0.02 0.00 -0.01 -0.05 -0.02 0.03 0.22 0.07 -0.15 -0.08 -0.03 0.09 0.01 -0.00 -0.01 0.06 -0.01 -0.09 -0.00 -0.04 0.01 -0.09 -0.05 -0.09 -0.01 0.01 0.01 0.33 -0.15 -0.07 0.02 0.00 0.00 0.07 -0.17 -0.02 -0.19 -0.09 0.03 -0.02 0.01 -0.00 0.20 0.00 -0.09 -0.11 -0.00 0.03 -0.00 -0.01 -0.04 0.09 0.08 0.27 0.09 0.13 0.45 0.04 0.00 -0.03 0.02 0.04 0.02 -0.00 -0.05 -0.01 -0.00 -0.01 0.04 -0.05 0.04 -0.06 0.07 -0.21 -0.06 -0.03 0.15 -0.03 -0.03 0.08 0.04 -0.05 0.04 0.01 0.02 0.20 0.01 0.01 -0.00 0.00 0.08 -0.10 0.05 -0.01 -0.05 0.02 0.42 0.54 0.02 -0.09 -0.02 -0.04 -0.36 0.03 -0.28 0.00 -0.00 -0.01 -0.06 -0.01 0.08 -0.00 -0.01 -0.00 -0.02 -0.03 -0.10 -0.00 0.00 0.01 0.19 -0.10 -0.06 0.01 0.00 -0.00 0.07 -0.06 0.03 -0.10 -0.01 0.06 -0.01 -0.00 0.00 0.07 -0.02 -0.03 -0.04 0.00 -0.01 -0.00 0.00 -0.01 0.02 0.02 0.07 0.04 0.05 0.18 0.01 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.03 -0.01 0.01 0.00 -0.00 -0.02 -0.05 -0.04 -0.05 -0.37 -0.06 -0.02 -0.04 0.16 -0.01 -0.13 -0.03 0.00 -0.02 -0.01 -0.15 0.35 0.23 -0.01 -0.02 0.01 0.11 0.14 0.00 0.37 0.08 -0.14 0.00 0.03 -0.16 -0.01 -0.01 -0.01 0.12 0.03 -0.15 -0.01 0.02 -0.02 0.16 0.09 0.40 0.01 -0.01 0.01 -0.15 0.06 0.02 -0.01 0.02 0.02 -0.04 -0.05 -0.07 -0.05 -0.17 -0.21 0.01 0.00 -0.01 -0.01 0.08 -0.01 -0.03 -0.02 0.11 0.01 -0.01 -0.00 0.00 -0.00 0.07 -0.02 -0.02 -0.08 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.01 -0.01 -0.02 -0.01 -0.08 -0.06 -0.07 0.32 0.15 -0.02 -0.02 0.10 0.03 0.06 0.12 -0.00 -0.01 -0.01 -0.11 0.27 0.21 -0.00 -0.01 0.00 0.05 0.05 -0.00 0.30 0.06 -0.02 -0.06 -0.00 -0.01 -0.00 -0.01 -0.01 0.05 0.03 -0.04 0.02 -0.00 0.01 -0.05 -0.07 -0.40 -0.01 -0.00 -0.00 0.02 -0.02 -0.01 -0.03 -0.04 0.01 -0.25 0.17 -0.14 0.43 0.13 -0.08 0.01 -0.00 0.01 0.08 -0.09 -0.01 -0.02 0.02 -0.10 -0.01 0.00 0.02 0.03 0.02 -0.14 -0.09 -0.02 -0.20 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.02 0.03 -0.00 -0.01 -0.08 -0.02 -0.13 0.08 0.17 -0.01 -0.06 -0.01 -0.01 0.01 -0.02 0.12 -0.01 0.32 -0.00 0.01 -0.00 -0.04 -0.04 0.00 -0.01 0.02 -0.06 0.06 0.01 -0.00 0.03 -0.01 -0.03 -0.31 0.09 0.51 -0.01 0.01 -0.00 0.11 0.01 0.03 0.00 -0.00 -0.00 -0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 -0.05 -0.06 -0.04 0.01 -0.01 0.01 0.21 -0.24 -0.05 -0.38 0.03 -0.20 -0.00 0.03 0.02 -0.19 -0.11 -0.23 0.12 -0.07 0.06 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.02 0.05 0.00 -0.03 0.05 0.04 0.06 -0.11 0.09 -0.01 -0.01 -0.04 -0.00 0.01 -0.01 0.10 -0.02 0.25 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.03 0.01 -0.10 -0.00 -0.00 0.02 -0.01 -0.01 -0.04 -0.22 0.24 0.47 0.01 -0.00 0.00 -0.07 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 -0.01 0.01 -0.05 -0.02 -0.08 0.07 0.02 -0.01 0.01 -0.01 -0.01 -0.26 0.39 0.05 0.34 -0.07 0.33 0.00 -0.02 -0.01 0.14 0.08 0.18 -0.08 0.04 -0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.16 -0.04 -0.15 0.10 -0.11 -0.04 0.04 0.08 0.15 0.00 -0.01 0.00 -0.06 0.13 0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.11 0.04 -0.14 -0.06 -0.02 0.05 -0.02 -0.01 -0.00 -0.01 0.11 0.09 -0.01 -0.00 -0.00 -0.09 0.01 0.09 -0.00 0.00 -0.01 0.05 -0.02 -0.01 -0.00 -0.01 -0.00 0.08 0.22 0.26 -0.04 -0.04 -0.01 -0.02 0.00 0.02 -0.10 -0.18 0.07 0.56 0.13 -0.46 0.00 0.01 -0.01 -0.10 -0.06 -0.05 0.11 0.00 0.19 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.01 -0.00 0.35 -0.11 -0.34 -0.00 -0.00 0.03 0.18 0.23 0.63 0.00 0.00 -0.00 0.02 -0.01 0.04 0.01 0.01 -0.01 -0.04 -0.06 -0.00 -0.03 -0.00 -0.01 -0.11 -0.04 0.15 -0.00 0.00 -0.00 0.02 0.00 -0.03 -0.02 0.00 -0.01 0.10 -0.00 -0.04 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.02 -0.07 -0.03 -0.08 0.07 0.01 -0.03 -0.01 -0.01 -0.01 0.26 0.17 -0.14 -0.09 -0.05 0.20 -0.00 -0.01 -0.00 0.03 0.02 0.06 0.01 0.04 0.12 -0.04 0.07 -0.06 0.21 0.16 0.04 0.09 -0.23 -0.11 -0.20 0.09 -0.12 -0.07 -0.08 0.26 -0.12 -0.02 0.21 -0.07 -0.28 0.16 -0.03 -0.05 0.01 -0.02 0.05 -0.11 0.02 -0.01 0.07 -0.02 0.01 0.00 -0.16 0.08 -0.31 0.01 0.01 -0.00 -0.02 -0.02 0.01 0.12 0.01 0.14 0.12 0.03 -0.05 0.01 -0.00 -0.01 -0.22 0.02 0.32 -0.01 0.01 0.00 0.32 -0.02 -0.20 -0.00 -0.01 -0.00 -0.08 0.02 0.00 0.00 0.00 -0.01 0.03 -0.06 -0.01 -0.06 0.01 0.04 -0.01 -0.00 0.00 0.06 0.05 -0.03 0.06 -0.00 0.02 -0.01 0.00 0.00 0.03 0.03 0.01 -0.01 0.03 0.06 -0.02 0.01 0.04 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.00 0.01 -0.01 0.03 0.10 0.02 -0.16 -0.08 0.11 0.05 -0.05 -0.02 -0.01 -0.09 -0.03 0.01 0.00 0.01 0.04 -0.05 0.02 -0.01 0.00 0.01 -0.02 -0.03 -0.01 -0.14 0.01 -0.29 0.17 0.04 -0.12 -0.01 0.00 0.00 0.05 0.03 -0.06 -0.02 0.01 0.01 0.62 -0.05 -0.41 0.01 -0.01 0.01 -0.16 0.06 0.02 0.01 0.01 0.01 0.01 -0.05 -0.02 -0.08 -0.08 -0.04 -0.03 0.00 0.01 0.24 0.04 -0.11 0.27 0.03 -0.08 -0.01 -0.00 0.01 0.08 0.05 0.02 -0.02 0.04 0.07 0.01 -0.01 -0.01 -0.03 -0.02 -0.00 -0.01 0.03 0.02 0.02 -0.01 0.01 0.02 0.03 -0.02 -0.02 0.11 -0.07 -0.08 -0.31 -0.14 -0.05 -0.05 0.02 0.00 0.04 -0.10 0.03 0.03 0.09 -0.01 -0.01 0.00 -0.22 0.13 -0.37 -0.00 -0.01 0.01 0.07 0.06 -0.02 0.33 -0.00 0.48 0.03 0.02 -0.10 0.02 -0.01 -0.00 -0.20 0.02 0.31 -0.01 0.00 -0.00 0.22 -0.01 -0.10 -0.00 -0.01 0.00 -0.04 0.01 -0.01 0.00 0.00 -0.02 0.07 -0.07 0.02 -0.11 0.06 0.13 -0.01 0.00 0.00 0.01 0.04 -0.01 0.08 0.00 0.01 -0.00 -0.00 -0.00 0.03 0.02 0.04 0.01 0.02 0.05 0.02 -0.03 -0.04 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.05 0.02 0.09 0.09 0.07 -0.05 0.02 0.02 -0.10 -0.04 -0.02 -0.15 0.00 -0.01 0.03 -0.18 0.07 -0.38 0.00 -0.00 -0.00 0.03 0.03 0.00 -0.02 0.04 -0.36 -0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.12 0.01 0.18 0.01 -0.00 0.00 -0.27 0.02 0.15 -0.00 0.01 0.01 0.07 -0.03 -0.02 0.01 0.00 0.02 -0.08 -0.12 -0.15 -0.01 -0.06 -0.05 -0.03 0.00 0.01 0.49 0.09 -0.21 0.17 0.01 -0.01 -0.00 0.00 0.03 -0.02 -0.02 -0.10 -0.08 -0.06 -0.26 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.03 0.03 0.02 0.03 -0.09 -0.11 0.43 0.04 -0.33 0.03 -0.06 0.06 -0.13 -0.10 -0.41 -0.00 0.01 -0.03 0.13 -0.04 0.29 -0.01 -0.00 0.00 0.02 0.03 0.00 0.06 -0.04 0.35 0.16 0.05 -0.15 -0.01 0.00 -0.00 0.08 0.04 -0.11 -0.02 0.00 0.03 -0.04 -0.02 -0.10 -0.00 0.01 0.02 0.08 -0.05 -0.05 -0.01 -0.00 -0.01 0.02 0.01 0.04 -0.03 0.07 0.11 -0.02 -0.00 -0.00 0.29 0.10 -0.14 0.12 -0.01 0.03 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 0.01 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.03 -0.04 0.10 0.01 -0.04 -0.00 0.05 0.35 -0.01 -0.29 -0.04 0.07 -0.04 -0.07 -0.02 -0.21 0.01 -0.01 0.03 -0.16 0.11 -0.27 -0.01 -0.01 0.01 0.04 0.03 -0.01 -0.02 0.04 -0.34 0.17 0.05 -0.18 0.02 -0.00 0.00 -0.08 -0.04 0.10 -0.02 0.00 0.03 0.07 -0.03 -0.18 -0.01 0.00 0.01 0.07 -0.06 -0.05 -0.02 -0.01 0.02 -0.05 0.18 0.09 0.20 -0.01 -0.13 0.03 -0.01 -0.01 -0.31 -0.03 0.13 -0.27 -0.04 0.09 0.00 -0.00 -0.02 -0.00 0.01 0.07 0.07 0.04 0.20 0.03 -0.04 -0.08 0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.20 0.39 0.25 -0.08 0.01 0.10 -0.09 0.03 0.08 0.00 -0.01 0.02 0.07 0.25 0.26 0.00 0.00 -0.01 0.06 -0.04 0.09 -0.01 -0.01 0.02 0.06 -0.00 -0.04 -0.06 -0.01 -0.01 0.50 0.13 -0.45 -0.00 0.00 0.00 0.04 -0.00 -0.06 0.01 -0.01 -0.01 -0.09 0.01 0.08 -0.03 -0.01 0.01 0.15 -0.13 -0.11 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.18 0.09 0.40 0.03 0.01 -0.03 0.05 -0.08 -0.08 -0.00 0.00 -0.04 0.04 0.04 -0.12 -0.13 0.20 -0.05 0.14 -0.06 -0.17 -0.16 0.02 0.14 0.02 -0.02 0.00 0.07 0.18 0.24 0.01 -0.00 0.02 0.04 -0.04 -0.00 -0.03 -0.01 0.01 0.03 0.01 -0.03 0.04 -0.01 0.04 0.22 0.05 -0.25 0.00 -0.00 -0.00 -0.05 0.03 0.09 0.03 -0.01 -0.02 -0.35 0.06 0.33 -0.02 -0.01 -0.00 0.11 -0.08 -0.06 0.01 0.00 -0.00 -0.02 -0.15 -0.14 -0.07 -0.01 0.04 -0.01 0.01 0.01 0.11 0.00 -0.04 0.09 0.03 -0.08 0.00 0.00 0.01 -0.06 -0.04 -0.12 -0.05 -0.01 -0.13 0.22 0.55 -0.05 -0.14 -0.15 -0.00 0.01 -0.09 -0.03 0.02 -0.05 0.02 -0.02 -0.04 0.08 0.04 -0.15 -0.40 -0.12 -0.38 -0.09 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.06 0.05 -0.00 0.03 -0.00 0.07 -0.08 0.04 -0.00 0.01 0.02 0.01 -0.05 -0.04 -0.13 0.02 -0.17 0.25 0.08 -0.20 -0.01 -0.00 -0.01 -0.02 -0.00 0.08 0.01 -0.01 -0.00 -0.06 0.02 0.04 -0.01 -0.00 0.01 0.04 -0.04 -0.04 0.00 0.00 0.00 -0.04 -0.07 -0.08 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.05 0.00 -0.02 0.04 0.01 -0.03 0.00 -0.00 0.00 -0.02 -0.02 -0.07 -0.05 0.03 -0.05 0.06 0.01 0.04 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.02 -0.01 -0.02 0.15 -0.29 -0.08 -0.06 0.66 0.49 0.03 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.02 0.02 -0.01 -0.03 -0.02 -0.11 0.12 -0.06 -0.01 0.01 0.00 -0.07 -0.08 -0.01 0.21 -0.02 0.26 0.17 0.04 -0.09 0.00 -0.00 -0.00 -0.03 0.01 0.05 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.01 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.23 -0.08 0.14 -0.03 -0.02 -0.00 -0.01 0.01 0.00 -0.10 0.05 -0.07 0.04 -0.00 -0.01 -0.26 0.51 -0.26 -0.37 -0.24 0.29 -0.02 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.05 -0.05 0.01 0.01 -0.01 0.08 -0.03 0.13 0.01 -0.02 -0.00 0.11 0.13 0.01 -0.11 -0.01 -0.04 -0.31 -0.08 0.14 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.01 -0.03 0.01 0.00 -0.00 -0.05 0.04 0.04 -0.00 -0.00 -0.00 0.03 0.09 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.02 -0.02 -0.01 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.07 -0.16 -0.13 0.03 -0.03 -0.05 -0.15 0.02 0.13 0.00 -0.00 0.01 0.02 0.03 0.05 0.01 -0.00 0.00 -0.04 0.07 -0.01 -0.01 0.01 0.01 -0.02 -0.04 -0.02 -0.03 -0.00 -0.05 0.09 0.03 -0.06 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.03 0.01 0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.20 0.54 0.60 -0.01 -0.01 -0.00 -0.01 -0.02 -0.02 0.24 0.16 -0.15 -0.11 -0.08 0.23 -0.00 -0.00 0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.08 -0.06 0.11 -0.02 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.03 -0.02 0.02 0.00 -0.04 -0.03 -0.20 0.48 0.53 -0.08 0.27 0.23 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 -0.07 -0.00 -0.01 -0.01 -0.05 0.07 0.00 0.02 -0.02 -0.02 0.06 0.12 0.05 0.08 -0.01 0.12 -0.31 -0.09 0.21 0.00 0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.00 0.00 0.06 0.00 -0.03 0.01 -0.00 -0.00 -0.07 0.05 0.04 -0.00 -0.01 -0.01 0.06 0.15 0.17 -0.02 0.01 0.02 -0.01 -0.00 -0.01 0.09 0.05 -0.05 -0.01 -0.02 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.03 0.17 -0.01 0.07 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.04 0.01 -0.02 -0.05 0.00 -0.02 0.04 -0.14 0.67 0.42 0.13 -0.50 -0.01 -0.02 -0.00 -0.03 0.04 -0.03 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.05 -0.00 -0.12 -0.00 0.00 -0.02 -0.07 -0.01 0.05 0.07 0.02 -0.03 0.05 -0.01 0.06 0.00 -0.00 0.00 -0.00 0.02 0.03 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.29 0.35 -0.25 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.11 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.13 -0.04 0.04 -0.01 0.00 -0.01 -0.00 -0.05 0.01 0.31 0.52 0.04 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 0.00 -0.26 0.29 -0.18 -0.27 -0.05 0.13 0.01 -0.01 0.01 -0.03 0.15 -0.00 -0.07 0.02 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.04 0.04 -0.03 -0.03 0.01 -0.01 -0.12 -0.00 0.19 -0.23 0.17 -0.01 -0.16 0.07 0.01 -0.00 -0.00 -0.04 0.08 0.00 -0.01 -0.01 -0.01 0.02 0.11 0.06 -0.07 -0.03 0.02 0.12 -0.03 0.12 0.00 0.04 -0.01 -0.21 -0.35 -0.03 0.00 0.01 0.00 -0.05 -0.01 -0.08 -0.01 0.01 -0.00 0.12 -0.05 -0.02 0.04 -0.02 0.00 -0.36 0.42 -0.26 -0.38 -0.07 0.19 0.01 -0.01 0.00 -0.04 0.05 0.01 -0.04 0.01 -0.04 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.02 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.03 0.03 0.04 0.02 -0.03 0.05 0.07 -0.02 0.07 -0.08 0.06 0.02 0.49 -0.21 0.00 -0.00 0.00 -0.02 0.03 -0.01 0.03 0.02 0.03 -0.08 -0.36 -0.18 -0.02 -0.01 0.00 -0.36 0.09 -0.36 0.00 0.01 -0.00 -0.08 -0.13 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.05 0.02 -0.04 0.01 -0.36 0.16 0.06 0.01 -0.01 0.00 -0.13 0.14 -0.10 -0.12 -0.02 0.07 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.05 -0.27 -0.02 -0.02 0.02 -0.02 0.00 -0.05 0.02 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.01 0.00 0.01 -0.01 -0.06 -0.03 -0.02 -0.01 0.02 -0.07 0.02 -0.06 -0.00 -0.00 0.00 0.02 0.04 0.00 0.01 0.02 0.01 -0.19 -0.02 -0.14 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.04 0.02 0.02 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.08 0.01 0.04 -0.01 0.06 -0.06 0.01 0.01 0.52 0.30 -0.18 0.47 -0.46 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.04 -0.01 -0.02 0.00 0.06 0.19 -0.01 -0.00 0.00 -0.00 0.03 0.48 -0.17 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.07 0.36 0.18 -0.01 0.00 -0.01 0.40 -0.11 0.36 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.06 0.02 0.15 0.02 -0.04 0.00 -0.34 0.14 0.05 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.13 0.08 -0.04 0.12 -0.11 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.03 0.01 -0.03 0.12 0.62 0.01 0.00 -0.00 0.00 -0.02 -0.24 0.08 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.08 -0.04 0.02 0.01 -0.03 -0.10 0.02 -0.07 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.04 -0.03 0.41 0.07 0.44 -0.01 0.02 -0.00 0.16 -0.07 -0.03 0.00 -0.01 0.00 -0.07 0.06 -0.06 -0.03 0.01 0.04 0.00 0.00 -0.00 -0.02 -0.03 0.01 0.00 -0.00 0.02 -0.02 0.00 0.00 0.18 0.11 -0.05 0.16 -0.15 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 0.06 -0.09 0.05 0.08 -0.01 -0.00 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.04 0.02 0.01 0.20 -0.39 -0.09 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.45 0.12 -0.13 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.05 -0.00 -0.01 -0.00 0.01 -0.04 0.03 -0.05 0.54 -0.04 -0.20 0.08 -0.42 -0.01 -0.00 0.00 0.08 0.05 0.01 0.03 -0.05 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.08 -0.11 0.16 -0.12 -0.12 0.05 -0.01 0.05 0.01 0.04 -0.05 0.04 0.00 -0.00 0.01 0.04 -0.01 -0.01 -0.19 0.37 0.09 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.44 -0.11 0.12 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.05 -0.10 -0.01 -0.00 -0.00 -0.00 0.03 0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.12 -0.19 0.07 0.12 0.03 -0.06 0.01 -0.03 0.03 -0.04 0.47 -0.03 -0.14 0.08 -0.41 -0.00 -0.00 0.00 0.05 0.03 0.01 0.01 -0.02 -0.02 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 0.04 -0.27 0.33 -0.48 0.53 0.36 -0.24 -0.00 -0.02 -0.00 0.02 -0.03 0.02 -0.00 -0.02 -0.00 0.01 -0.02 0.00 -0.14 0.21 -0.02 -0.00 -0.01 0.00 0.05 0.07 0.00 -0.15 -0.06 0.09 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.05 -0.00 -0.01 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.08 0.00 -0.03 0.56 0.28 -0.03 0.52 -0.30 0.47 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 0.05 0.01 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 0.04 -0.06 0.00 0.02 0.09 0.03 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.03 0.67 0.36 -0.08 -0.40 0.27 -0.41 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.02 0.03 -0.00 0.02 0.07 0.03 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 0.02 -0.03 0.05 -0.01 0.06 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.04 0.74 0.33 -0.55 0.02 -0.05 0.03 0.00 -0.00 0.00 -0.03 -0.00 -0.10 0.01 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.11 -0.05 0.00 -0.02 0.01 -0.01 -0.04 0.01 -0.05 -0.00 -0.00 -0.00 -0.36 0.06 0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 0.04 -0.04 0.03 0.00 -0.03 -0.00 -0.03 0.87 0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.02 -0.00 -0.00 0.01 0.05 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.12 -0.03 0.14 0.00 0.00 0.00 0.85 -0.09 -0.22 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 -0.02 0.02 -0.01 0.06 0.01 -0.02 0.38 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.08 -0.02 -0.05 0.01 0.01 -0.04 -0.07 0.04 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.03 -0.11 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.11 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.02 0.01 -0.00 0.01 0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.04 -0.06 0.00 -0.01 0.01 -0.02 -0.00 -0.05 0.36 0.12 0.88 -0.00 -0.11 -0.05 -0.00 -0.00 0.00 0.02 -0.04 0.01 0.05 0.05 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.05 -0.03 0.04 0.24 -0.07 0.29 0.00 0.00 0.00 -0.13 0.01 0.03 0.02 -0.05 -0.01 -0.09 -0.08 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.16 0.86 0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.04 0.03 -0.04 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.06 0.02 0.14 -0.00 -0.05 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.53 -0.15 0.63 0.02 0.02 0.01 -0.15 0.01 0.04 -0.01 0.02 0.01 0.16 0.11 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.37 -0.05 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.13 0.08 -0.09 -0.03 -0.00 -0.04 -0.02 0.15 -0.04 0.01 -0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.06 -0.03 0.05 0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.04 0.01 0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.04 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 0.02 0.11 -0.03 0.14 -0.12 -0.10 -0.04 -0.03 0.00 0.01 0.01 0.02 -0.00 -0.27 -0.17 0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.12 -0.02 0.00 -0.01 -0.00 -0.03 0.03 -0.03 0.64 -0.38 0.47 -0.01 -0.00 -0.01 -0.00 0.10 -0.02 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 0.01 0.01 0.03 0.00 -0.15 -0.04 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.01 -0.02 -0.05 0.01 -0.06 -0.03 -0.02 -0.01 0.01 -0.00 -0.00 -0.04 -0.03 0.01 0.67 0.43 -0.22 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.11 0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.19 -0.11 0.14 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.04 -0.00 0.00 0.00 0.00 0.03 0.01 -0.02 0.01 -0.04 0.01 -0.47 -0.11 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.05 -0.00 0.06 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.02 -0.01 0.01 0.28 0.18 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.22 -0.12 0.16 -0.00 0.03 -0.01 0.01 -0.43 0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.05 -0.02 0.03 -0.01 0.08 -0.02 0.72 0.17 -0.01 -0.00 0.00 0.02 -0.04 0.00 0.10 0.11 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.10 0.01 -0.12 0.00 0.01 -0.00 -0.05 0.00 0.01 -0.01 -0.01 0.00 0.16 0.10 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.09 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.07 -0.04 0.05 0.01 -0.05 0.02 -0.01 0.84 -0.14 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.03 -0.01 0.02 -0.00 0.05 -0.01 0.40 0.09 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.09 -0.10 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.19 -0.03 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 -0.08 0.00 -0.08 -0.02 -0.05 -0.02 0.02 0.18 -0.36 0.04 0.57 0.62 -0.28 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 0.02 0.00 0.01 -0.06 0.01 -0.46 0.79 -0.07 0.27 0.25 -0.12 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.03 -0.04 0.62 -0.47 0.62 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 0.04 0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.05 0.04 0.04 -0.00 -0.01 -0.36 0.75 -0.55 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.68 0.68 0.21 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.02 0.10 -0.09 0.08 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.08 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.03 0.32 0.84 -0.42 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 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 1 298.150 1.00000 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 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 230.09960 3598.54666 4441.99753 5595.24457 0.99765 0.06833 -0.00401 -0.0682 0.99732 0.02647 0.00581 -0.02613 0.99964 asymmetric 1 0.02407 0.01950 0.01548 0.50152 0.40629 0.32255 636486.2 43.07 61.65 69.81 70.86 83.88 92.48 104.83 108.15 116.63 126.89 155.89 203.05 223.46 237.98 263.06 276.70 280.84 295.64 313.65 325.50 339.96 387.55 412.04 429.45 437.48 455.37 468.74 507.71 512.79 523.28 546.85 583.04 656.06 658.76 712.61 719.98 722.85 733.73 751.88 792.95 828.27 868.95 906.34 977.99 1002.79 1021.59 1063.13 1084.20 1098.71 1160.03 1207.03 1243.73 1314.25 1345.84 1445.11 1588.46 1604.11 1633.86 1639.67 1918.68 2356.46 2365.53 2373.03 2411.43 2420.70 2441.93 2450.10 2479.00 2522.69 3845.52 4020.12 4380.52 4789.16 4937.35 5044.44 5080.31 5154.19 5182.43 5244.89 5314.15 5322.49 5376.21 5510.00 5559.36 5577.76 5579.28 5604.51 0.242425 0.267434 0.268378 0.187932 -1012.750132 -1012.725123 -1012.724179 -1012.804625 167.817 86.210 169.312 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.858 166.040 80.248 94.252 1 0.594 1.984 5.834 2 0.595 1.980 5.123 3 0.595 1.978 4.877 4 0.595 1.978 4.847 5 0.596 1.974 4.514 6 0.597 1.971 4.321 7 0.599 1.967 4.075 8 0.599 1.966 4.013 9 0.600 1.962 3.865 10 0.601 1.957 3.700 11 0.606 1.943 3.298 12 0.615 1.912 2.789 13 0.620 1.897 2.606 14 0.624 1.885 2.487 15 0.630 1.863 2.299 16 0.634 1.851 2.205 17 0.636 1.847 2.178 18 0.640 1.832 2.083 19 0.646 1.814 1.976 20 0.650 1.801 1.909 21 0.655 1.785 1.831 22 0.674 1.730 1.600 23 0.684 1.699 1.495 24 0.692 1.677 1.425 25 0.695 1.666 1.394 26 0.703 1.642 1.328 27 0.710 1.624 1.281 28 0.729 1.569 1.153 29 0.732 1.562 1.138 30 0.737 1.547 1.106 31 0.750 1.513 1.039 32 0.770 1.459 0.944 33 0.814 1.348 0.778 34 0.816 1.344 0.772 35 0.851 1.260 0.670 36 0.856 1.249 0.657 37 0.858 1.245 0.652 38 0.865 1.228 0.634 39 0.878 1.200 0.604 40 0.906 1.137 0.542 41 0.932 1.084 0.493 42 0.962 1.023 0.443 0.360793e-86 -86.442742 -199.041770 0.116097e+26 25.064822 57.713886 0.249969e+11 10.397887 23.942019 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.338538e+07 6.529608 15.034978 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7099 2.1553 -3.1242 3.8613 -74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282 4.7668 5.6142 -10.3810 13.3253 6.2405 -5.7282 39.5968 46.7608 1.5083 -16.9149 -26.7178 -25.6166 -8.3190 4.2252 -40.7504 2.8457 -1928.7531 -1290.9790 -906.3525 170.2019 93.4402 131.4138 -63.4637 62.1915 -70.6894 -423.8622 -516.2653 -360.5527 -43.3964 19.0791 15.8802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.992557 7.414E-10 1.348E-5 0.2424248 0.2674338 -1012.7251232 -1012.724179 -1012.8046248 13.1069608,-1.0495999,-12.0573608,2.9850386,-0.5047004,-3.7797406 C01 [X(B1F3H18O9)] 0.0966638 1.2731266 -0.8232114 1.903778 -0.0336926 -0.0251582 0.0649231 1.9952571 0.0214966 -0.0677864 0.0206313 1.8146007 -1.1916242 0.044431 0.0218438 0.0360346 -0.5956114 0.0023529 0.044352 -0.0063732 -0.4421465 -0.5764713 -0.1819489 -0.1101046 -0.1905649 -0.8779654 -0.3169924 -0.0977654 -0.3287971 -0.8584453 -0.5917982 0.2677764 -0.0076515 0.2092305 -0.997695 0.0522512 -0.0109467 0.0845869 -0.4635033 -1.2222038 0.2426943 0.185781 0.2572719 -0.9910495 0.1914177 0.1941295 0.2053371 -0.8975407 1.3986094 -0.1393511 -0.2632194 -0.1254754 0.2557488 0.0774143 -0.2123339 0.0773819 0.32955 0.5127802 -0.4569185 0.1153037 -0.5067721 1.0767817 -0.124756 0.1266018 -0.1302709 0.3094774 0.4447068 -0.1784809 0.0745434 -0.2363902 0.4867522 -0.0984463 0.1041763 -0.1097337 0.3183674 0.2733697 -0.0283351 -0.0058811 -0.0780698 0.2570263 -0.0077376 0.0032809 0.0040308 0.3255563 0.7837035 -0.1662158 -0.2603559 -0.1932178 0.2665451 0.0810398 -0.2776461 0.094244 0.4277808 -0.7851355 0.0597822 -0.0606329 0.1054289 -1.0098911 0.0290697 -0.0621843 0.0455194 -0.653228 0.5171884 0.0684264 -0.1181357 0.0962353 0.2764666 -0.0826441 -0.1017937 -0.0698355 0.3844059 -1.0830182 -0.1024583 0.1079621 -0.1031179 -0.6780562 -0.188293 0.0992448 -0.2163859 -0.6376702 0.2875431 0.0073003 -0.0499371 -0.0090598 0.2834401 0.0293102 -0.0704548 0.0660317 0.3102953 0.3070856 0.1720466 0.1108054 0.1265898 0.5604867 0.1881151 0.087255 0.1743004 0.4334165 0.4424773 0.2591858 0.1288143 0.2893335 0.6391157 0.2649173 0.1349723 0.2645714 0.4411758 -0.7144508 0.0611699 0.0427207 0.1049022 -0.6628983 -0.0331737 0.0443713 -0.0477648 -0.7112636 0.4806078 -0.2229236 -0.0135061 -0.2588721 0.4837815 -0.0042504 -0.0152276 -0.0081405 0.2995737 -0.8810384 0.1078363 0.1814854 0.1304154 -0.7722725 -0.0173395 0.1914556 0.0022703 -0.7355628 0.3504667 0.1233165 -0.0194945 0.1498814 0.4895819 0.0487869 -0.0626659 0.00306 0.300934 -0.9423164 0.0113773 0.0327678 0.0909073 -0.600295 -0.1560036 0.0459395 -0.1502704 -0.7459607 0.3252049 -0.0238731 0.0238881 -0.0767498 0.1933088 -0.0069959 0.0168911 -0.0282532 0.3069093 -0.9005679 -0.1403487 0.0969096 -0.0739476 -0.6966329 0.0336309 0.0665487 0.0818982 -0.8665723 0.6611701 0.2005154 -0.3718894 0.2061208 0.3210352 -0.1888881 -0.3635515 -0.1811795 0.6293637 0.2828186 0.0608477 0.0129687 0.00886 0.2265089 0.0031694 0.0170617 -0.0406555 0.2958972 -0.91857 -0.0148656 0.05462 -0.0232898 -0.6435161 0.0554621 0.0328241 0.0460277 -0.8874941 0.5043468 -0.1883039 0.1828464 -0.1695916 0.3462927 -0.0977057 0.1746385 -0.1135793 0.4987228 0.3928506 0.096508 0.0795214 0.0761401 0.3776666 0.1485931 0.0896398 0.1729418 0.3886244 -0.6481039 0.0404519 -0.1230196 0.0268055 -0.556517 0.1394661 -0.1027806 0.0947197 -0.7734322 0.2681039 0.0346071 0.0187705 0.0113319 0.2832846 -0.0101313 0.0070188 -0.008843 0.40841 0.3184873 0.0194431 -0.0425662 0.0547064 0.2633198 -0.0331355 -0.035265 0.0025299 0.4497586 100.1859779|-1.5904954|93.8651486|-2.853196|1.9624874|85.9757733 -0.000009140 0.000013865 0.000018929 -0.000019548 -0.000000314 -0.000000834 0.000019919 0.000013335 -0.000014406 0.000008421 -0.000019706 -0.000002177 -0.000016361 -0.000009351 0.000003385 0.000028686 0.000009045 -0.000008532 0.000015444 -0.000015534 0.000002557 0.000001111 0.000038136 0.000037050 -0.000007441 -0.000006789 -0.000005284 -0.000008083 -0.000004090 -0.000006439 -0.000008934 0.000007588 -0.000001206 -0.000006011 -0.000002873 -0.000010272 -0.000011440 0.000003829 -0.000000172 -0.000003333 -0.000011137 0.000001445 0.000015063 0.000014452 0.000016791 -0.000006763 0.000002742 -0.000004923 -0.000008010 0.000011643 0.000005709 0.000012816 -0.000002481 -0.000005493 0.000004721 -0.000022814 -0.000032313 -0.000021308 -0.000012268 0.000011322 0.000016269 0.000002147 0.000015132 0.000004703 0.000001033 -0.000004521 0.000006344 -0.000029107 -0.000035738 -0.000010557 0.000000752 0.000013094 0.000001645 0.000008616 -0.000000060 -0.000003616 0.000017057 -0.000014110 0.000020055 -0.000021266 0.000021629 0.000003366 0.000003090 0.000003830 -0.000018607 0.000014168 0.000000225 -0.000002158 -0.000009065 -0.000004017 0.000002748 0.000005298 -0.000000602 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:-.3297,-1.7965,-.1432;-1.7307,-1.916,-.1323;.0417,-.8832,.8928;.3265,-2.9888,-.0076;.0593,-1.1929,-1.4696;1.0561,-1.2533,-1.689;-.3552,-.2834,-1.691;1.1855,2.0302,.4791;-4.179,.2254,-.3222;3.1914,.8692,.0869;-1.0987,1.0306,-1.9233;-1.9825,.9338,-1.5247;2.5532,-1.3957,-1.9373;2.8656,-2.2708,-1.6842;-.706,1.814,-1.4858;3.1132,-.7408,-1.4501;-3.233,.351,-.1969;-2.8467,-.5368,-.0704;1.7136,1.331,.9136;1.1793,.5249,.8177;3.8637,.407,-.465;4.515,1.0585,-.7373;-.1705,3.0348,-.2539;-.8978,2.8921,.4247;-.1192,3.9786,-.4331;-2.0024,2.3402,1.4727;-1.5074,1.8797,2.1835;-2.5461,1.6605,1.0395;-.258,.9592,3.1446;-.3176,.0449,2.8379;.5947,1.2593,2.7945; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3297,-1.7965,-.1432;-1.7307,-1.916,-.1323;.0417,-.8832,.8928;.3265,-2.9888,-.0076;.0593,-1.1929,-1.4696;1.0561,-1.2533,-1.689;-.3552,-.2834,-1.691;1.1855,2.0302,.4791;-4.179,.2254,-.3222;3.1914,.8692,.0869;-1.0987,1.0306,-1.9233;-1.9825,.9338,-1.5247;2.5532,-1.3957,-1.9373;2.8656,-2.2708,-1.6842;-.706,1.814,-1.4858;3.1132,-.7408,-1.4501;-3.233,.351,-.1969;-2.8467,-.5368,-.0704;1.7136,1.331,.9136;1.1793,.5249,.8177;3.8637,.407,-.465;4.515,1.0585,-.7373;-.1705,3.0348,-.2539;-.8978,2.8921,.4247;-.1192,3.9786,-.4331;-2.0024,2.3402,1.4727;-1.5074,1.8797,2.1835;-2.5461,1.6605,1.0395;-.258,.9592,3.1446;-.3176,.0449,2.8379;.5947,1.2593,2.7945; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF132 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.7038374687 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) -0.0332997449 0.000000 1.406097 0.000000 1.430135 2.293239 0.000000 1.367777 2.323483 2.307696 0.000000 1.508248 2.348440 2.382615 2.331131 0.000000 2.145890 3.260128 2.798482 2.524139 1.022439 0.000000 2.164604 2.643282 2.682019 3.258475 1.023655 1.712378 0.000000 4.162481 4.944733 3.157069 5.115185 3.931128 3.936873 3.526465 0.000000 4.351699 3.258267 4.529914 5.543512 4.614263 5.609031 4.093249 5.716423 0.000000 4.422327 5.659726 3.693359 4.806328 4.060155 3.495510 4.131306 2.350639 7.409824 0.000000 3.428143 3.505628 3.590767 4.675130 2.547662 3.148690 1.527575 3.462476 3.563720 4.740514 0.000000 3.477702 3.181741 3.639123 4.797932 2.948689 3.747482 2.039042 3.905615 2.602364 5.419527 0.974374 0.000000 3.419094 4.677600 3.818252 3.349552 2.545456 1.524213 3.123483 4.409764 7.110495 3.103891 4.384452 5.115609 0.000000 3.579092 4.864192 4.067016 3.126258 3.013915 2.076028 3.784613 5.099145 7.596960 3.619714 5.164559 5.813766 0.963080 0.000000 3.870346 4.098164 3.673102 5.130161 3.102812 3.543308 2.136499 2.735955 3.992393 4.307694 0.979533 1.551065 4.596599 5.429764 0.000000 3.830943 5.155686 3.865651 3.860048 3.087290 2.133480 3.506709 3.887957 7.441971 2.227175 4.593743 5.364403 0.989910 1.567500 4.595147 0.000000 3.611583 2.720380 3.665329 4.884726 3.852601 4.816286 3.304102 4.774954 0.962488 6.451572 2.828016 1.914792 6.289670 6.802919 3.191775 6.560303 0.000000 2.815528 1.775267 3.064438 4.010705 3.291310 4.285412 2.982991 4.811439 1.555477 6.201646 2.990847 2.241465 5.777655 6.183997 3.480214 6.120927 0.976407 0.000000 3.882418 4.847712 2.774594 4.629663 3.845313 3.726261 3.697357 0.978004 6.121498 1.755227 4.005976 4.445743 4.033297 4.587931 3.441666 3.440712 5.163615 5.025274 0.000000 2.930745 3.915188 1.811755 3.708735 3.071965 3.075895 3.049900 1.542906 5.486438 2.168255 3.599815 3.956192 3.628529 4.113316 3.243851 3.238055 4.530838 4.257316 0.971854 0.000000 4.747984 6.066630 4.256215 4.924668 4.247625 3.483934 4.447311 3.270863 8.046034 0.984898 5.209730 5.964803 2.671125 3.106991 4.889187 1.688520 7.101998 6.787897 2.716089 2.977424 0.000000 5.654698 6.944283 5.141785 5.870034 5.045682 4.267918 5.140954 3.675528 8.743763 1.570679 5.737773 6.546314 3.363366 3.834297 5.328297 2.389727 7.799063 7.562073 3.263102 3.718869 0.960691 0.000000 4.835173 5.192301 4.087902 6.049144 4.405003 4.685317 3.620814 1.839926 4.895518 4.013538 2.768702 3.051704 5.466390 6.278018 1.815117 5.144789 4.072560 4.466812 2.795677 3.044686 4.819153 5.108156 0.000000 4.756878 4.911426 3.918538 6.022573 4.603393 5.046773 3.854180 2.255226 4.293668 4.574726 3.003127 2.968445 5.989423 6.728044 2.201983 5.727220 3.506725 3.975020 3.081474 3.173740 5.444150 5.831881 1.004907 0.000000 5.786163 6.118340 5.041935 6.994633 5.277340 5.507420 4.450067 2.516100 5.530025 4.571545 3.445471 3.732917 6.187657 7.037733 2.477481 5.809952 4.786621 5.287702 3.490340 3.896002 5.349805 5.485911 0.962007 1.588227 0.000000 4.745678 4.556948 3.860769 6.001203 5.038901 5.680193 4.427907 3.353526 3.525885 5.573198 3.750324 3.311021 6.807240 7.411198 3.272613 6.648706 2.873888 3.372168 3.890990 3.721266 6.473246 7.000281 2.611455 1.619613 3.140528 0.000000 4.507174 4.452004 3.420431 5.645064 5.023951 5.602102 4.584623 3.190483 4.019075 5.243642 4.213568 3.856325 6.648082 7.163035 3.756334 6.435828 3.313791 3.565597 3.505464 3.304400 6.166957 6.743498 3.010445 2.119011 3.630330 0.981037 0.000000 4.273425 3.850958 3.631712 5.564653 4.607118 5.376918 4.004383 3.791546 2.565154 5.869708 3.357084 2.724091 6.648655 7.222284 3.128308 6.632711 1.927532 2.480026 4.274323 3.901011 6.702276 7.306135 3.034039 2.147520 3.664983 0.972290 1.560746 0.000000 4.290565 4.601547 2.924942 5.085813 5.101286 5.475986 4.993727 3.214911 5.285076 4.610488 5.137734 4.977684 6.266900 6.596043 4.729922 5.946979 4.515160 4.390464 3.000472 2.769287 5.506569 6.153133 3.983228 3.397625 4.683628 2.783102 1.825377 3.187367 0.000000 3.503986 3.829401 2.184962 4.208970 4.497612 4.905650 4.540978 3.429937 4.992975 4.534400 4.924551 4.753365 5.754892 5.995394 4.687744 5.547477 4.219432 3.897861 3.079390 2.559717 5.340687 6.096200 4.303581 3.777194 5.119872 3.157713 2.282616 3.288054 0.966236 0.000000 4.338488 4.904734 2.917659 5.096126 4.947937 5.160237 4.837575 2.510802 5.794082 3.771772 5.017756 5.040183 5.768367 6.138192 4.507794 5.325369 4.942176 4.824639 2.189662 2.188293 4.694297 5.280392 3.609805 3.241872 4.280365 3.108150 2.275288 3.620238 0.969434 1.519540 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:.7044,-1.6736,.5437;-.3659,-2.5751,.4063;.2082,-.4967,1.1871;1.7765,-2.1893,1.2185;1.1577,-1.2995,-.8453;2.0613,-.8227,-.8844;.4483,-.8849,-1.4558;-.1763,2.3338,-.1574;-3.3296,-2.371,-.9321;2.1397,2.496,.2104;-.7221,-.3485,-2.2778;-1.5165,-.839,-1.999;3.417,-.127,-.8491;4.0171,-.5662,-.2371;-.9389,.5948,-2.1271;3.3819,.8251,-.5803;-2.6729,-1.6952,-.7356;-1.9653,-2.1322,-.2241;.4499,2.2003,.5819;.4509,1.2401,.732;3.0912,2.3917,-.0216;3.3826,3.2102,-.4316;-1.5201,2.1536,-1.4012;-2.2587,1.7857,-.8277;-1.8863,2.8748,-1.9221;-3.2205,.9703,.1887;-2.8303,1.0703,1.0832;-3.1779,.0214,-.019;-1.6894,1.3095,2.4878;-1.1836,.4888,2.553;-1.0366,1.952,2.1704; 0.5015195 0.4062905 0.3225491 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= 1.64D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99255699884 -1012.99255700 1 1.009876046932e+03 -4.576926798467e+03 1.466387656812e+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. PT94S Fri Sep 30 00:16:12 2022 -24.66402 -24.66225 -24.64689 -19.17763 -19.16843 -19.15426 -19.15132 -19.14681 -19.14239 -19.14066 -19.13679 -19.12845 -6.87914 -1.21680 -1.17523 -1.16989 -1.07871 -1.05826 -1.04815 -1.04450 -1.03325 -1.03231 -1.02792 -1.02151 -1.01118 -0.60828 -0.60605 -0.58379 -0.57296 -0.56857 -0.56282 -0.55568 -0.55524 -0.54608 -0.54290 -0.53309 -0.51939 -0.50776 -0.46289 -0.45621 -0.44684 -0.43925 -0.43140 -0.42649 -0.42180 -0.41186 -0.40799 -0.40600 -0.39799 -0.39386 -0.38606 -0.38335 -0.37734 -0.36218 -0.35342 -0.34878 -0.34581 -0.34517 -0.33748 -0.33253 -0.32204 -0.02159 -0.00156 0.01345 0.02343 0.03178 0.05394 0.05688 0.07438 0.07685 0.08150 0.08994 0.10627 0.10748 0.11563 0.12235 0.12536 0.13098 0.13827 0.14352 0.15052 0.15238 0.15816 0.16899 0.17145 0.17697 0.18164 0.18490 0.19405 0.19501 0.19758 0.20608 0.20901 0.21335 0.21955 0.22499 0.22891 0.23113 0.23314 0.23993 0.24464 0.25091 0.25379 0.26382 0.26725 0.27316 0.27401 0.27570 0.28107 0.28656 0.28930 0.29977 0.30052 0.30334 0.31039 0.31499 0.33117 0.33305 0.35259 0.35512 0.36272 0.36629 0.38445 0.39688 0.40677 0.41886 0.42164 0.43797 0.44513 0.44571 0.46842 0.47960 0.48937 0.49070 0.50211 0.51023 0.51658 0.52885 0.53845 0.54477 0.55289 0.55432 0.56481 0.57044 0.58302 0.58815 0.60524 0.61415 0.61730 0.63693 0.63890 0.64249 0.66809 0.67937 0.69221 0.69719 0.77419 0.91842 0.92387 0.93079 0.94148 0.94617 0.95348 0.95851 0.96761 0.97892 0.99093 0.99858 1.00344 1.02020 1.02615 1.03434 1.03763 1.04015 1.04579 1.05304 1.05527 1.06321 1.08975 1.09609 1.09979 1.10824 1.11866 1.12774 1.14277 1.17416 1.22711 1.23137 1.24259 1.25805 1.27080 1.27358 1.28052 1.29432 1.31019 1.31511 1.32358 1.33100 1.33603 1.34691 1.34945 1.36568 1.36990 1.37889 1.38998 1.40082 1.40956 1.41124 1.42503 1.43499 1.43749 1.44493 1.45922 1.47941 1.49779 1.50714 1.51036 1.52232 1.52503 1.53488 1.54586 1.55600 1.56543 1.57221 1.58146 1.58988 1.60331 1.63169 1.65591 1.68064 1.68161 1.69224 1.69919 1.72710 1.73379 1.74184 1.77709 1.78672 1.80495 1.83506 1.84976 1.90132 1.95439 1.96939 2.00542 2.00780 2.01145 2.02635 2.03296 2.08876 2.09581 2.13205 2.16696 2.20311 2.21610 2.24353 2.25113 2.28541 2.29875 2.30949 2.32184 2.33348 2.36730 2.38109 2.41187 2.43266 2.45058 2.46784 2.48784 2.52382 2.54815 2.59063 2.61650 2.64863 2.65468 2.68676 2.68700 2.71306 2.73933 2.74337 2.78014 2.80578 2.83308 2.84417 2.89524 3.03744 3.06327 3.08084 3.09317 3.10266 3.10873 3.11778 3.12085 3.13314 3.14150 3.14708 3.15622 3.16126 3.19438 3.19983 3.20742 3.22225 3.25163 3.28256 3.28508 3.28836 3.29457 3.31584 3.32489 3.33453 3.35792 3.44799 3.64047 3.65895 3.68484 3.68755 3.70101 3.71038 3.74407 3.76141 3.77255 3.78965 3.79350 3.79920 3.81996 3.82705 3.83578 3.86768 3.87547 3.88094 3.88311 3.89247 3.89804 3.90542 3.91710 3.92513 3.94934 3.95075 3.97470 4.07378 4.23965 4.25297 4.39151 4.65163 4.66193 4.94819 4.96552 4.97473 4.99033 4.99978 5.01258 5.03794 5.05804 5.10473 5.32945 5.34892 5.36256 5.37510 5.39905 5.42155 5.44914 5.47213 5.53392 5.60033 5.62404 5.63751 5.64669 5.65943 5.66847 5.69873 5.71787 5.79668 6.31011 6.34475 6.36550 6.41202 6.42375 6.46288 6.49652 6.65416 6.68982 14.54913 49.86178 49.86880 49.87912 49.89736 49.90393 49.91864 49.93432 49.93629 49.95596 66.82399 66.83934 66.85102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.911157 -0.363076 -0.432564 -0.304257 -0.943444 0.579521 0.553447 0.382078 0.312545 0.405143 -0.671762 0.325715 -0.691270 0.273888 0.386650 0.440870 -0.665489 0.293240 -0.692417 0.293515 -0.699645 0.291304 -0.775541 0.400723 0.313332 -0.682740 0.391112 0.356453 -0.565581 0.284917 0.292173 -0.00000 -0.7099 2.1553 -3.1242 3.8613 -74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282 4.7668 5.6142 -10.3810 13.3253 6.2405 -5.7282 39.5968 46.7607 1.5083 -16.9149 -26.7178 -25.6166 -8.3190 4.2252 -40.7504 2.8457 -1928.7532 -1290.9792 -906.3526 170.2019 93.4401 131.4138 -63.4637 62.1914 -70.6894 -423.8622 -516.2653 -360.5527 -43.3964 19.0791 15.8802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.992557 RMSD=1.182e-09 Dipole=0.096664,1.2731264,-0.8232116 Quadrupole=13.1069602,-1.0496014,-12.0573588,2.9850386,-0.5047006,-3.7797417 PG=C01 [X(B1F3H18O9)] 0 -0.3297125803 -1.7964650662 -0.1432393449 0 -1.7306745457 -1.9160321739 -0.1323243971 0 0.0417397724 -0.8832266565 0.8927642884 0 0.3265327179 -2.9888444949 -0.0076400307 0 0.0592898319 -1.1928791583 -1.4695778381 0 1.0560684753 -1.2533368103 -1.689029501 0 -0.3551533088 -0.283446494 -1.6910246499 0 1.1855111069 2.030152732 0.4791287846 0 -4.179030919 0.2254177302 -0.3221925504 0 3.1914347527 0.8691587237 0.0868691732 0 -1.0987339929 1.0305594909 -1.9233235079 0 -1.9825413372 0.9337745458 -1.5246741027 0 2.5531762358 -1.3957077324 -1.9372707538 0 2.865648115 -2.2708290269 -1.6841954397 0 -0.7060405193 1.8140209388 -1.4857555939 0 3.1132408811 -0.7408168564 -1.4500671766 0 -3.2330284884 0.3509547354 -0.1968819565 0 -2.8466876457 -0.5368085751 -0.0704388594 0 1.7136044418 1.3310011607 0.9136348073 0 1.1793158886 0.5248745209 0.8177417968 0 3.8636867763 0.4069997902 -0.4649548199 0 4.5150483087 1.0585338464 -0.7372767472 0 -0.1704518 3.0348169986 -0.2539063691 0 -0.8977843707 2.8921030066 0.4246640768 0 -0.1191635629 3.9785968471 -0.4330919521 0 -2.0023988499 2.3402327034 1.47271526 0 -1.5073623288 1.8796644346 2.1835245946 0 -2.5461389879 1.6605284013 1.0394745435 0 -0.2579822346 0.9591814022 3.1446496325 0 -0.317564201 0.0448646719 2.8379134379 0 0.5947316554 1.2592918871 2.7944862377 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3297,-1.7965,-.1432;-1.7307,-1.916,-.1323;.0417,-.8832,.8928;.3265,-2.9888,-.0076;.0593,-1.1929,-1.4696;1.0561,-1.2533,-1.689;-.3552,-.2834,-1.691;1.1855,2.0302,.4791;-4.179,.2254,-.3222;3.1914,.8692,.0869;-1.0987,1.0306,-1.9233;-1.9825,.9338,-1.5247;2.5532,-1.3957,-1.9373;2.8656,-2.2708,-1.6842;-.706,1.814,-1.4858;3.1132,-.7408,-1.4501;-3.233,.351,-.1969;-2.8467,-.5368,-.0704;1.7136,1.331,.9136;1.1793,.5249,.8177;3.8637,.407,-.465;4.515,1.0585,-.7373;-.1705,3.0348,-.2539;-.8978,2.8921,.4247;-.1192,3.9786,-.4331;-2.0024,2.3402,1.4727;-1.5074,1.8797,2.1835;-2.5461,1.6605,1.0395;-.258,.9592,3.1446;-.3176,.0449,2.8379;.5947,1.2593,2.7945; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF132 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.7038374687 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) -0.0332997449 0.000000 1.406097 0.000000 1.430135 2.293239 0.000000 1.367777 2.323483 2.307696 0.000000 1.508248 2.348440 2.382615 2.331131 0.000000 2.145890 3.260128 2.798482 2.524139 1.022439 0.000000 2.164604 2.643282 2.682019 3.258475 1.023655 1.712378 0.000000 4.162481 4.944733 3.157069 5.115185 3.931128 3.936873 3.526465 0.000000 4.351699 3.258267 4.529914 5.543512 4.614263 5.609031 4.093249 5.716423 0.000000 4.422327 5.659726 3.693359 4.806328 4.060155 3.495510 4.131306 2.350639 7.409824 0.000000 3.428143 3.505628 3.590767 4.675130 2.547662 3.148690 1.527575 3.462476 3.563720 4.740514 0.000000 3.477702 3.181741 3.639123 4.797932 2.948689 3.747482 2.039042 3.905615 2.602364 5.419527 0.974374 0.000000 3.419094 4.677600 3.818252 3.349552 2.545456 1.524213 3.123483 4.409764 7.110495 3.103891 4.384452 5.115609 0.000000 3.579092 4.864192 4.067016 3.126258 3.013915 2.076028 3.784613 5.099145 7.596960 3.619714 5.164559 5.813766 0.963080 0.000000 3.870346 4.098164 3.673102 5.130161 3.102812 3.543308 2.136499 2.735955 3.992393 4.307694 0.979533 1.551065 4.596599 5.429764 0.000000 3.830943 5.155686 3.865651 3.860048 3.087290 2.133480 3.506709 3.887957 7.441971 2.227175 4.593743 5.364403 0.989910 1.567500 4.595147 0.000000 3.611583 2.720380 3.665329 4.884726 3.852601 4.816286 3.304102 4.774954 0.962488 6.451572 2.828016 1.914792 6.289670 6.802919 3.191775 6.560303 0.000000 2.815528 1.775267 3.064438 4.010705 3.291310 4.285412 2.982991 4.811439 1.555477 6.201646 2.990847 2.241465 5.777655 6.183997 3.480214 6.120927 0.976407 0.000000 3.882418 4.847712 2.774594 4.629663 3.845313 3.726261 3.697357 0.978004 6.121498 1.755227 4.005976 4.445743 4.033297 4.587931 3.441666 3.440712 5.163615 5.025274 0.000000 2.930745 3.915188 1.811755 3.708735 3.071965 3.075895 3.049900 1.542906 5.486438 2.168255 3.599815 3.956192 3.628529 4.113316 3.243851 3.238055 4.530838 4.257316 0.971854 0.000000 4.747984 6.066630 4.256215 4.924668 4.247625 3.483934 4.447311 3.270863 8.046034 0.984898 5.209730 5.964803 2.671125 3.106991 4.889187 1.688520 7.101998 6.787897 2.716089 2.977424 0.000000 5.654698 6.944283 5.141785 5.870034 5.045682 4.267918 5.140954 3.675528 8.743763 1.570679 5.737773 6.546314 3.363366 3.834297 5.328297 2.389727 7.799063 7.562073 3.263102 3.718869 0.960691 0.000000 4.835173 5.192301 4.087902 6.049144 4.405003 4.685317 3.620814 1.839926 4.895518 4.013538 2.768702 3.051704 5.466390 6.278018 1.815117 5.144789 4.072560 4.466812 2.795677 3.044686 4.819153 5.108156 0.000000 4.756878 4.911426 3.918538 6.022573 4.603393 5.046773 3.854180 2.255226 4.293668 4.574726 3.003127 2.968445 5.989423 6.728044 2.201983 5.727220 3.506725 3.975020 3.081474 3.173740 5.444150 5.831881 1.004907 0.000000 5.786163 6.118340 5.041935 6.994633 5.277340 5.507420 4.450067 2.516100 5.530025 4.571545 3.445471 3.732917 6.187657 7.037733 2.477481 5.809952 4.786621 5.287702 3.490340 3.896002 5.349805 5.485911 0.962007 1.588227 0.000000 4.745678 4.556948 3.860769 6.001203 5.038901 5.680193 4.427907 3.353526 3.525885 5.573198 3.750324 3.311021 6.807240 7.411198 3.272613 6.648706 2.873888 3.372168 3.890990 3.721266 6.473246 7.000281 2.611455 1.619613 3.140528 0.000000 4.507174 4.452004 3.420431 5.645064 5.023951 5.602102 4.584623 3.190483 4.019075 5.243642 4.213568 3.856325 6.648082 7.163035 3.756334 6.435828 3.313791 3.565597 3.505464 3.304400 6.166957 6.743498 3.010445 2.119011 3.630330 0.981037 0.000000 4.273425 3.850958 3.631712 5.564653 4.607118 5.376918 4.004383 3.791546 2.565154 5.869708 3.357084 2.724091 6.648655 7.222284 3.128308 6.632711 1.927532 2.480026 4.274323 3.901011 6.702276 7.306135 3.034039 2.147520 3.664983 0.972290 1.560746 0.000000 4.290565 4.601547 2.924942 5.085813 5.101286 5.475986 4.993727 3.214911 5.285076 4.610488 5.137734 4.977684 6.266900 6.596043 4.729922 5.946979 4.515160 4.390464 3.000472 2.769287 5.506569 6.153133 3.983228 3.397625 4.683628 2.783102 1.825377 3.187367 0.000000 3.503986 3.829401 2.184962 4.208970 4.497612 4.905650 4.540978 3.429937 4.992975 4.534400 4.924551 4.753365 5.754892 5.995394 4.687744 5.547477 4.219432 3.897861 3.079390 2.559717 5.340687 6.096200 4.303581 3.777194 5.119872 3.157713 2.282616 3.288054 0.966236 0.000000 4.338488 4.904734 2.917659 5.096126 4.947937 5.160237 4.837575 2.510802 5.794082 3.771772 5.017756 5.040183 5.768367 6.138192 4.507794 5.325369 4.942176 4.824639 2.189662 2.188293 4.694297 5.280392 3.609805 3.241872 4.280365 3.108150 2.275288 3.620238 0.969434 1.519540 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:.7044,-1.6736,.5437;-.3659,-2.5751,.4063;.2082,-.4967,1.1871;1.7765,-2.1893,1.2185;1.1577,-1.2995,-.8453;2.0613,-.8227,-.8844;.4483,-.8849,-1.4558;-.1763,2.3338,-.1574;-3.3296,-2.371,-.9321;2.1397,2.496,.2104;-.7221,-.3485,-2.2778;-1.5165,-.839,-1.999;3.417,-.127,-.8491;4.0171,-.5662,-.2371;-.9389,.5948,-2.1271;3.3819,.8251,-.5803;-2.6729,-1.6952,-.7356;-1.9653,-2.1322,-.2241;.4499,2.2003,.5819;.4509,1.2401,.732;3.0912,2.3917,-.0216;3.3826,3.2102,-.4316;-1.5201,2.1536,-1.4012;-2.2587,1.7857,-.8277;-1.8863,2.8748,-1.9221;-3.2205,.9703,.1887;-2.8303,1.0703,1.0832;-3.1779,.0214,-.019;-1.6894,1.3095,2.4878;-1.1836,.4888,2.553;-1.0366,1.952,2.1704; 0.5015195 0.4062905 0.3225491 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= 1.64D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99255699884 -1012.99255700 1 1.009876046932e+03 -4.576926798467e+03 1.466387656812e+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 7.4043 167.45 0.0153 0.000 61 62 0.68703 -1012.72045247 2 Singlet-A 7.6644 161.77 0.0794 0.000 59 63 0.11819 60 62 0.66622 61 63 -0.12694 3 Singlet-A 7.7945 159.07 0.0470 0.000 59 62 0.63986 59 63 0.14835 60 63 0.16431 4 Singlet-A 7.9664 155.63 0.0143 0.000 55 62 -0.10923 57 62 0.22180 57 63 0.11270 58 62 0.61815 5 Singlet-A 7.9959 155.06 0.0187 0.000 56 62 0.15428 57 62 0.57211 57 63 0.13544 58 62 -0.27502 59 63 0.12723 6 Singlet-A 8.1159 152.77 0.0778 0.000 55 62 -0.34350 55 64 0.14474 56 62 0.49711 56 63 0.17273 57 62 -0.11761 57 63 -0.11080 61 63 -0.16298 7 Singlet-A 8.1348 152.41 0.0041 0.000 56 62 0.18164 60 62 0.12223 61 63 0.63052 61 64 -0.14581 8 Singlet-A 8.1521 152.09 0.0394 0.000 54 62 -0.14439 55 62 0.51172 55 64 -0.11550 56 62 0.27995 56 63 0.18206 56 64 0.13291 58 63 0.12604 61 63 -0.11410 9 Singlet-A 8.2365 150.53 0.0560 0.000 54 62 0.59347 54 63 -0.27097 55 62 0.13751 10 Singlet-A 8.3586 148.33 0.0214 0.000 57 62 -0.11852 59 62 -0.19415 59 63 0.10382 60 62 -0.10461 60 63 0.57629 61 64 -0.19086 11 Singlet-A 8.4710 146.36 0.0080 0.000 57 62 -0.13610 59 62 -0.18098 59 63 0.43463 60 64 0.15081 61 63 0.11962 61 64 0.35914 61 65 0.22143 12 Singlet-A 8.5063 145.76 0.0071 0.000 59 63 -0.26808 60 63 0.24826 61 62 0.11456 61 64 0.52481 61 65 -0.17369 13 Singlet-A 8.5337 145.29 0.0093 0.000 57 62 0.12325 59 63 -0.23719 60 63 0.16538 61 65 0.58565 14 Singlet-A 8.6168 143.89 0.0126 0.000 53 62 -0.13981 56 62 -0.30819 56 63 0.35677 56 64 0.16253 57 63 -0.21424 58 63 0.36742 15 Singlet-A 8.6920 142.64 0.0105 0.000 56 63 -0.23147 57 62 -0.13933 57 63 0.29902 58 63 0.49519 59 63 -0.11568 60 64 -0.17500 16 Singlet-A 8.7030 142.46 0.0049 0.000 56 63 0.35635 57 63 0.47704 58 62 -0.10123 58 63 -0.20629 58 64 0.10644 59 63 -0.12836 17 Singlet-A 8.7410 141.84 0.0163 0.000 57 63 0.11505 58 63 0.11249 59 63 -0.13974 60 64 0.61455 60 65 0.11457 18 Singlet-A 8.8796 139.63 0.0037 0.000 53 62 -0.24944 59 64 0.49532 59 66 -0.12386 60 65 -0.28148 60 66 -0.12556 19 Singlet-A 8.9063 139.21 0.0166 0.000 53 62 0.16330 55 62 0.17972 55 63 -0.29907 55 64 0.34825 55 65 0.10868 56 64 -0.12360 57 64 -0.21630 58 64 -0.10806 59 64 0.21244 60 64 -0.11461 20 Singlet-A 8.9134 139.10 0.0080 0.000 53 62 0.48441 55 64 -0.13920 56 64 0.14024 57 64 0.20004 59 64 0.18705 59 66 -0.16275 60 66 -0.16571 PT7204.100S Fri Sep 30 00:31:14 2022 -24.66402 -24.66225 -24.64689 -19.17763 -19.16843 -19.15426 -19.15132 -19.14681 -19.14239 -19.14066 -19.13679 -19.12845 -6.87914 -1.21680 -1.17523 -1.16989 -1.07871 -1.05826 -1.04815 -1.04450 -1.03325 -1.03231 -1.02792 -1.02151 -1.01118 -0.60828 -0.60605 -0.58379 -0.57296 -0.56857 -0.56282 -0.55568 -0.55524 -0.54608 -0.54290 -0.53309 -0.51939 -0.50776 -0.46289 -0.45621 -0.44684 -0.43925 -0.43140 -0.42649 -0.42180 -0.41186 -0.40799 -0.40600 -0.39799 -0.39386 -0.38606 -0.38335 -0.37734 -0.36218 -0.35342 -0.34878 -0.34581 -0.34517 -0.33748 -0.33253 -0.32204 -0.02159 -0.00156 0.01345 0.02343 0.03178 0.05394 0.05688 0.07438 0.07685 0.08150 0.08994 0.10627 0.10748 0.11563 0.12235 0.12536 0.13098 0.13827 0.14352 0.15052 0.15238 0.15816 0.16899 0.17145 0.17697 0.18164 0.18490 0.19405 0.19501 0.19758 0.20608 0.20901 0.21335 0.21955 0.22499 0.22891 0.23113 0.23314 0.23993 0.24464 0.25091 0.25379 0.26382 0.26725 0.27316 0.27401 0.27570 0.28107 0.28656 0.28930 0.29977 0.30052 0.30334 0.31039 0.31499 0.33117 0.33305 0.35259 0.35512 0.36272 0.36629 0.38445 0.39688 0.40677 0.41886 0.42164 0.43797 0.44513 0.44571 0.46842 0.47960 0.48937 0.49070 0.50211 0.51023 0.51658 0.52885 0.53845 0.54477 0.55289 0.55432 0.56481 0.57044 0.58302 0.58815 0.60524 0.61415 0.61730 0.63693 0.63890 0.64249 0.66809 0.67937 0.69221 0.69719 0.77419 0.91842 0.92387 0.93079 0.94148 0.94617 0.95348 0.95851 0.96761 0.97892 0.99093 0.99858 1.00344 1.02020 1.02615 1.03434 1.03763 1.04015 1.04579 1.05304 1.05527 1.06321 1.08975 1.09609 1.09979 1.10824 1.11866 1.12774 1.14277 1.17416 1.22711 1.23137 1.24259 1.25805 1.27080 1.27358 1.28052 1.29432 1.31019 1.31511 1.32358 1.33100 1.33603 1.34691 1.34945 1.36568 1.36990 1.37889 1.38998 1.40082 1.40956 1.41124 1.42503 1.43499 1.43749 1.44493 1.45922 1.47941 1.49779 1.50714 1.51036 1.52232 1.52503 1.53488 1.54586 1.55600 1.56543 1.57221 1.58146 1.58988 1.60331 1.63169 1.65591 1.68064 1.68161 1.69224 1.69919 1.72710 1.73379 1.74184 1.77709 1.78672 1.80495 1.83506 1.84976 1.90132 1.95439 1.96939 2.00542 2.00780 2.01145 2.02635 2.03296 2.08876 2.09581 2.13205 2.16696 2.20311 2.21610 2.24353 2.25113 2.28541 2.29875 2.30949 2.32184 2.33348 2.36730 2.38109 2.41187 2.43266 2.45058 2.46784 2.48784 2.52382 2.54815 2.59063 2.61650 2.64863 2.65468 2.68676 2.68700 2.71306 2.73933 2.74337 2.78014 2.80578 2.83308 2.84417 2.89524 3.03744 3.06327 3.08084 3.09317 3.10266 3.10873 3.11778 3.12085 3.13314 3.14150 3.14708 3.15622 3.16126 3.19438 3.19983 3.20742 3.22225 3.25163 3.28256 3.28508 3.28836 3.29457 3.31584 3.32489 3.33453 3.35792 3.44799 3.64047 3.65895 3.68484 3.68755 3.70101 3.71038 3.74407 3.76141 3.77255 3.78965 3.79350 3.79920 3.81996 3.82705 3.83578 3.86768 3.87547 3.88094 3.88311 3.89247 3.89804 3.90542 3.91710 3.92513 3.94934 3.95075 3.97470 4.07378 4.23965 4.25297 4.39151 4.65163 4.66193 4.94819 4.96552 4.97473 4.99033 4.99978 5.01258 5.03794 5.05804 5.10473 5.32945 5.34892 5.36256 5.37510 5.39905 5.42155 5.44914 5.47213 5.53392 5.60033 5.62404 5.63751 5.64669 5.65943 5.66847 5.69873 5.71787 5.79668 6.31011 6.34475 6.36550 6.41202 6.42375 6.46288 6.49652 6.65416 6.68982 14.54913 49.86178 49.86880 49.87912 49.89736 49.90393 49.91864 49.93432 49.93629 49.95596 66.82399 66.83934 66.85102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.911157 -0.363076 -0.432564 -0.304257 -0.943444 0.579521 0.553447 0.382078 0.312545 0.405143 -0.671762 0.325715 -0.691270 0.273888 0.386650 0.440870 -0.665489 0.293240 -0.692417 0.293515 -0.699645 0.291304 -0.775541 0.400723 0.313332 -0.682740 0.391112 0.356453 -0.565581 0.284917 0.292173 -0.00000 -0.7099 2.1553 -3.1242 3.8613 -74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282 4.7668 5.6142 -10.3810 13.3253 6.2405 -5.7282 39.5968 46.7607 1.5083 -16.9149 -26.7178 -25.6166 -8.3190 4.2252 -40.7504 2.8457 -1928.7532 -1290.9792 -906.3526 170.2019 93.4401 131.4138 -63.4637 62.1914 -70.6894 -423.8622 -516.2653 -360.5527 -43.3964 19.0791 15.8802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.992557 RMSD=1.182e-09 PG=C01 [X(B1F3H18O9)] 0 -0.3297125803 -1.7964650662 -0.1432393449 0 -1.7306745457 -1.9160321739 -0.1323243971 0 0.0417397724 -0.8832266565 0.8927642884 0 0.3265327179 -2.9888444949 -0.0076400307 0 0.0592898319 -1.1928791583 -1.4695778381 0 1.0560684753 -1.2533368103 -1.689029501 0 -0.3551533088 -0.283446494 -1.6910246499 0 1.1855111069 2.030152732 0.4791287846 0 -4.179030919 0.2254177302 -0.3221925504 0 3.1914347527 0.8691587237 0.0868691732 0 -1.0987339929 1.0305594909 -1.9233235079 0 -1.9825413372 0.9337745458 -1.5246741027 0 2.5531762358 -1.3957077324 -1.9372707538 0 2.865648115 -2.2708290269 -1.6841954397 0 -0.7060405193 1.8140209388 -1.4857555939 0 3.1132408811 -0.7408168564 -1.4500671766 0 -3.2330284884 0.3509547354 -0.1968819565 0 -2.8466876457 -0.5368085751 -0.0704388594 0 1.7136044418 1.3310011607 0.9136348073 0 1.1793158886 0.5248745209 0.8177417968 0 3.8636867763 0.4069997902 -0.4649548199 0 4.5150483087 1.0585338464 -0.7372767472 0 -0.1704518 3.0348169986 -0.2539063691 0 -0.8977843707 2.8921030066 0.4246640768 0 -0.1191635629 3.9785968471 -0.4330919521 0 -2.0023988499 2.3402327034 1.47271526 0 -1.5073623288 1.8796644346 2.1835245946 0 -2.5461389879 1.6605284013 1.0394745435 0 -0.2579822346 0.9591814022 3.1446496325 0 -0.317564201 0.0448646719 2.8379134379 0 0.5947316554 1.2592918871 2.7944862377 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3297,-1.7965,-.1432;-1.7307,-1.916,-.1323;.0417,-.8832,.8928;.3265,-2.9888,-.0076;.0593,-1.1929,-1.4696;1.0561,-1.2533,-1.689;-.3552,-.2834,-1.691;1.1855,2.0302,.4791;-4.179,.2254,-.3222;3.1914,.8692,.0869;-1.0987,1.0306,-1.9233;-1.9825,.9338,-1.5247;2.5532,-1.3957,-1.9373;2.8656,-2.2708,-1.6842;-.706,1.814,-1.4858;3.1132,-.7408,-1.4501;-3.233,.351,-.1969;-2.8467,-.5368,-.0704;1.7136,1.331,.9136;1.1793,.5249,.8177;3.8637,.407,-.465;4.515,1.0585,-.7373;-.1705,3.0348,-.2539;-.8978,2.8921,.4247;-.1192,3.9786,-.4331;-2.0024,2.3402,1.4727;-1.5074,1.8797,2.1835;-2.5461,1.6605,1.0395;-.258,.9592,3.1446;-.3176,.0449,2.8379;.5947,1.2593,2.7945; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF132 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1087.7038374687 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) -0.0332997449 0.000000 1.406097 0.000000 1.430135 2.293239 0.000000 1.367777 2.323483 2.307696 0.000000 1.508248 2.348440 2.382615 2.331131 0.000000 2.145890 3.260128 2.798482 2.524139 1.022439 0.000000 2.164604 2.643282 2.682019 3.258475 1.023655 1.712378 0.000000 4.162481 4.944733 3.157069 5.115185 3.931128 3.936873 3.526465 0.000000 4.351699 3.258267 4.529914 5.543512 4.614263 5.609031 4.093249 5.716423 0.000000 4.422327 5.659726 3.693359 4.806328 4.060155 3.495510 4.131306 2.350639 7.409824 0.000000 3.428143 3.505628 3.590767 4.675130 2.547662 3.148690 1.527575 3.462476 3.563720 4.740514 0.000000 3.477702 3.181741 3.639123 4.797932 2.948689 3.747482 2.039042 3.905615 2.602364 5.419527 0.974374 0.000000 3.419094 4.677600 3.818252 3.349552 2.545456 1.524213 3.123483 4.409764 7.110495 3.103891 4.384452 5.115609 0.000000 3.579092 4.864192 4.067016 3.126258 3.013915 2.076028 3.784613 5.099145 7.596960 3.619714 5.164559 5.813766 0.963080 0.000000 3.870346 4.098164 3.673102 5.130161 3.102812 3.543308 2.136499 2.735955 3.992393 4.307694 0.979533 1.551065 4.596599 5.429764 0.000000 3.830943 5.155686 3.865651 3.860048 3.087290 2.133480 3.506709 3.887957 7.441971 2.227175 4.593743 5.364403 0.989910 1.567500 4.595147 0.000000 3.611583 2.720380 3.665329 4.884726 3.852601 4.816286 3.304102 4.774954 0.962488 6.451572 2.828016 1.914792 6.289670 6.802919 3.191775 6.560303 0.000000 2.815528 1.775267 3.064438 4.010705 3.291310 4.285412 2.982991 4.811439 1.555477 6.201646 2.990847 2.241465 5.777655 6.183997 3.480214 6.120927 0.976407 0.000000 3.882418 4.847712 2.774594 4.629663 3.845313 3.726261 3.697357 0.978004 6.121498 1.755227 4.005976 4.445743 4.033297 4.587931 3.441666 3.440712 5.163615 5.025274 0.000000 2.930745 3.915188 1.811755 3.708735 3.071965 3.075895 3.049900 1.542906 5.486438 2.168255 3.599815 3.956192 3.628529 4.113316 3.243851 3.238055 4.530838 4.257316 0.971854 0.000000 4.747984 6.066630 4.256215 4.924668 4.247625 3.483934 4.447311 3.270863 8.046034 0.984898 5.209730 5.964803 2.671125 3.106991 4.889187 1.688520 7.101998 6.787897 2.716089 2.977424 0.000000 5.654698 6.944283 5.141785 5.870034 5.045682 4.267918 5.140954 3.675528 8.743763 1.570679 5.737773 6.546314 3.363366 3.834297 5.328297 2.389727 7.799063 7.562073 3.263102 3.718869 0.960691 0.000000 4.835173 5.192301 4.087902 6.049144 4.405003 4.685317 3.620814 1.839926 4.895518 4.013538 2.768702 3.051704 5.466390 6.278018 1.815117 5.144789 4.072560 4.466812 2.795677 3.044686 4.819153 5.108156 0.000000 4.756878 4.911426 3.918538 6.022573 4.603393 5.046773 3.854180 2.255226 4.293668 4.574726 3.003127 2.968445 5.989423 6.728044 2.201983 5.727220 3.506725 3.975020 3.081474 3.173740 5.444150 5.831881 1.004907 0.000000 5.786163 6.118340 5.041935 6.994633 5.277340 5.507420 4.450067 2.516100 5.530025 4.571545 3.445471 3.732917 6.187657 7.037733 2.477481 5.809952 4.786621 5.287702 3.490340 3.896002 5.349805 5.485911 0.962007 1.588227 0.000000 4.745678 4.556948 3.860769 6.001203 5.038901 5.680193 4.427907 3.353526 3.525885 5.573198 3.750324 3.311021 6.807240 7.411198 3.272613 6.648706 2.873888 3.372168 3.890990 3.721266 6.473246 7.000281 2.611455 1.619613 3.140528 0.000000 4.507174 4.452004 3.420431 5.645064 5.023951 5.602102 4.584623 3.190483 4.019075 5.243642 4.213568 3.856325 6.648082 7.163035 3.756334 6.435828 3.313791 3.565597 3.505464 3.304400 6.166957 6.743498 3.010445 2.119011 3.630330 0.981037 0.000000 4.273425 3.850958 3.631712 5.564653 4.607118 5.376918 4.004383 3.791546 2.565154 5.869708 3.357084 2.724091 6.648655 7.222284 3.128308 6.632711 1.927532 2.480026 4.274323 3.901011 6.702276 7.306135 3.034039 2.147520 3.664983 0.972290 1.560746 0.000000 4.290565 4.601547 2.924942 5.085813 5.101286 5.475986 4.993727 3.214911 5.285076 4.610488 5.137734 4.977684 6.266900 6.596043 4.729922 5.946979 4.515160 4.390464 3.000472 2.769287 5.506569 6.153133 3.983228 3.397625 4.683628 2.783102 1.825377 3.187367 0.000000 3.503986 3.829401 2.184962 4.208970 4.497612 4.905650 4.540978 3.429937 4.992975 4.534400 4.924551 4.753365 5.754892 5.995394 4.687744 5.547477 4.219432 3.897861 3.079390 2.559717 5.340687 6.096200 4.303581 3.777194 5.119872 3.157713 2.282616 3.288054 0.966236 0.000000 4.338488 4.904734 2.917659 5.096126 4.947937 5.160237 4.837575 2.510802 5.794082 3.771772 5.017756 5.040183 5.768367 6.138192 4.507794 5.325369 4.942176 4.824639 2.189662 2.188293 4.694297 5.280392 3.609805 3.241872 4.280365 3.108150 2.275288 3.620238 0.969434 1.519540 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:.7044,-1.6736,.5437;-.3659,-2.5751,.4063;.2082,-.4967,1.1871;1.7765,-2.1893,1.2185;1.1577,-1.2995,-.8453;2.0613,-.8227,-.8844;.4483,-.8849,-1.4558;-.1763,2.3338,-.1574;-3.3296,-2.371,-.9321;2.1397,2.496,.2104;-.7221,-.3485,-2.2778;-1.5165,-.839,-1.999;3.417,-.127,-.8491;4.0171,-.5662,-.2371;-.9389,.5948,-2.1271;3.3819,.8251,-.5803;-2.6729,-1.6952,-.7356;-1.9653,-2.1322,-.2241;.4499,2.2003,.5819;.4509,1.2401,.732;3.0912,2.3917,-.0216;3.3826,3.2102,-.4316;-1.5201,2.1536,-1.4012;-2.2587,1.7857,-.8277;-1.8863,2.8748,-1.9221;-3.2205,.9703,.1887;-2.8303,1.0703,1.0832;-3.1779,.0214,-.019;-1.6894,1.3095,2.4878;-1.1836,.4888,2.553;-1.0366,1.952,2.1704; 0.5015195 0.4062905 0.3225491 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.00D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99981365862 -1013.04315121973 -0.043337561109 -1013.04337606997 -0.000224850234 -1013.04366857228 -0.000292502320 -1013.04368896672 -0.000020394438 -1013.04369030469 -0.000001337969 -1013.04369041663 -0.000000111935 -1013.04369043157 -0.000000014942 -1013.04369043184 -0.000000000271 -1013.04369043190 -0.000000000062 -1013.04369043 10 1.009728435754e+03 -4.577206531690e+03 1.466763867780e+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. PT3182.600S Fri Sep 30 00:37:52 2022 -24.65987 -24.65921 -24.64399 -19.17382 -19.16570 -19.15197 -19.15021 -19.14529 -19.14115 -19.13834 -19.13571 -19.12721 -6.86708 -1.21142 -1.17061 -1.16515 -1.07470 -1.05471 -1.04500 -1.04202 -1.03017 -1.02950 -1.02514 -1.01857 -1.00848 -0.60402 -0.60120 -0.57991 -0.56966 -0.56604 -0.55884 -0.55286 -0.55237 -0.54352 -0.54010 -0.52917 -0.51492 -0.50370 -0.46104 -0.45409 -0.44517 -0.43708 -0.42853 -0.42434 -0.42043 -0.41044 -0.40626 -0.40457 -0.39675 -0.39250 -0.38469 -0.38133 -0.37555 -0.36019 -0.35171 -0.34802 -0.34461 -0.34391 -0.33665 -0.33141 -0.32152 -0.02084 -0.00144 0.01312 0.02321 0.03121 0.05333 0.05597 0.07363 0.07642 0.08074 0.08988 0.10556 0.10618 0.11558 0.12179 0.12377 0.13000 0.13684 0.14146 0.14961 0.15167 0.15649 0.16712 0.16855 0.17560 0.17924 0.18206 0.19056 0.19268 0.19444 0.20128 0.20603 0.21082 0.21727 0.22019 0.22304 0.22769 0.23119 0.23617 0.23936 0.24592 0.25226 0.25825 0.26075 0.26637 0.26949 0.27102 0.27386 0.27908 0.28367 0.28626 0.28841 0.29437 0.30241 0.30804 0.31437 0.32439 0.33655 0.34236 0.34847 0.35349 0.37202 0.37997 0.39086 0.39739 0.40943 0.41793 0.42205 0.42892 0.43750 0.44340 0.45433 0.46311 0.46836 0.47218 0.47958 0.48550 0.49764 0.50235 0.50689 0.51185 0.51910 0.52420 0.53607 0.54009 0.54617 0.55406 0.56736 0.56814 0.57947 0.58883 0.59766 0.60379 0.61093 0.61970 0.62595 0.63181 0.63806 0.64391 0.65913 0.66154 0.67501 0.68627 0.69248 0.70014 0.70998 0.71593 0.71879 0.72415 0.73550 0.75980 0.76218 0.78250 0.78853 0.79910 0.80336 0.82114 0.82449 0.82900 0.83705 0.84586 0.85097 0.85950 0.86596 0.87105 0.87258 0.87967 0.88358 0.89530 0.91240 0.92192 0.92447 0.93066 0.93681 0.93883 0.95446 0.96559 0.96869 0.97630 0.97830 0.98210 0.99120 0.99493 1.00337 1.01046 1.01475 1.02057 1.02687 1.02773 1.03516 1.04691 1.05447 1.06053 1.06430 1.07572 1.07828 1.08840 1.09813 1.10625 1.10747 1.12092 1.12230 1.13198 1.14174 1.14751 1.15714 1.16095 1.16452 1.17191 1.17672 1.19019 1.19193 1.20979 1.21390 1.21691 1.22646 1.23635 1.23876 1.24444 1.26124 1.26258 1.27990 1.28770 1.30147 1.30322 1.30971 1.31665 1.32662 1.33432 1.33889 1.35136 1.36518 1.37248 1.37936 1.38262 1.39570 1.39905 1.40185 1.41031 1.41595 1.42389 1.43784 1.44313 1.45115 1.45912 1.46653 1.48008 1.48923 1.50276 1.50288 1.51362 1.52592 1.53837 1.54483 1.55158 1.55563 1.56939 1.58264 1.59416 1.59858 1.60541 1.61605 1.62880 1.64277 1.65223 1.66247 1.68535 1.68651 1.70549 1.71674 1.72616 1.73551 1.74392 1.75540 1.77948 1.79046 1.80165 1.80671 1.81899 1.82626 1.86388 1.87985 1.89365 1.90620 1.92861 1.94425 1.99371 2.00156 2.02156 2.03949 2.04874 2.10269 2.11418 2.12624 2.13753 2.15197 2.18307 2.20101 2.21232 2.22569 2.24472 2.26014 2.28805 2.30163 2.30586 2.36624 2.38488 2.40696 2.55486 2.58179 2.60713 2.65099 2.67705 2.67942 2.70987 2.71439 2.73488 2.74186 2.76217 2.77496 2.77825 2.80449 2.81400 2.83384 2.84899 2.86298 2.87133 2.90607 2.92059 2.96755 2.98933 3.03895 3.05549 3.10986 3.12367 3.15942 3.16424 3.17643 3.18002 3.19498 3.20317 3.21359 3.22029 3.23457 3.26619 3.26906 3.28797 3.29880 3.31492 3.32827 3.35369 3.35620 3.36485 3.37923 3.38572 3.39294 3.39980 3.41053 3.41946 3.42787 3.43191 3.43924 3.45036 3.45844 3.47088 3.47774 3.48699 3.48845 3.49443 3.51693 3.52436 3.52904 3.53646 3.54197 3.55679 3.57798 3.59481 3.65861 3.67683 3.70177 3.76152 3.77640 3.80682 3.81051 3.82425 3.84385 3.89440 3.91843 3.94411 3.98183 3.99419 4.02157 4.03010 4.04289 4.06824 4.08056 4.11195 4.12082 4.14871 4.16164 4.16783 4.17922 4.20048 4.20871 4.22427 4.24604 4.25236 4.28255 4.29303 4.31517 4.33278 4.34354 4.34932 4.36390 4.37920 4.39111 4.45445 4.60660 4.61719 4.62280 4.63071 4.63215 4.65915 4.66523 4.68166 4.68576 4.69810 4.71431 4.71726 4.73386 4.73640 4.75279 4.76760 4.77978 4.78624 4.81313 4.82302 4.83023 4.83722 4.84990 4.86674 4.87406 4.91684 4.93607 4.95020 4.96433 4.97920 4.98726 5.02320 5.03213 5.04970 5.06055 5.07132 5.07820 5.08357 5.09224 5.11236 5.11788 5.13440 5.14785 5.15088 5.16743 5.17957 5.19398 5.19971 5.20935 5.22028 5.22845 5.23829 5.24868 5.25408 5.26476 5.26919 5.27806 5.28267 5.28916 5.30120 5.31443 5.32747 5.33436 5.35851 5.36461 5.37328 5.37822 5.38973 5.40940 5.42262 5.42741 5.44371 5.45502 5.46148 5.47525 5.49068 5.49803 5.50600 5.51755 5.52299 5.52890 5.55200 5.56586 5.56808 5.57881 5.59235 5.60115 5.60412 5.60896 5.62372 5.63150 5.63590 5.66709 5.68113 5.69485 5.70341 5.72049 5.73697 5.74187 5.75178 5.76199 5.78907 5.81469 5.82685 5.84031 5.85069 5.87628 5.90827 5.94134 6.08980 6.40125 6.46004 6.50358 6.51771 6.54015 6.59254 6.64477 6.64681 6.65008 6.65445 6.67947 6.72751 6.73917 6.74758 6.78100 6.81479 6.86838 6.88529 6.89624 6.91477 6.94714 6.95925 6.96135 6.97813 6.98682 6.99088 7.00106 7.01282 7.01656 7.02138 7.03896 7.04742 7.06180 7.06777 7.09134 7.09954 7.14890 7.17603 7.19227 7.23147 7.33605 7.37262 7.43316 7.47562 7.48769 7.66213 8.00926 8.05026 14.34276 14.34422 14.35178 14.36535 14.38023 14.38110 14.38717 14.38926 14.40059 14.40293 14.40834 14.41223 14.41923 14.42408 14.42714 14.43745 14.43791 14.44871 14.45130 14.45835 14.46098 14.46432 14.47144 14.48583 14.49302 14.49403 14.61034 14.65013 14.65067 14.66029 14.66171 14.66421 14.67438 14.69428 14.72296 14.80397 14.91404 15.00881 15.02807 15.04061 15.04950 15.05315 15.06092 15.07508 15.09327 16.02706 19.32915 19.34369 19.36054 19.37409 19.38584 19.39256 19.40306 19.43219 19.45259 19.47301 19.54459 19.57444 19.60338 19.62563 19.65719 49.98516 49.99831 50.00986 50.01526 50.02393 50.05234 50.07292 50.08014 50.10065 66.98574 67.06370 67.09106 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 1.176978 -0.371772 -0.484566 -0.394809 -1.165285 0.634008 0.661260 0.378908 0.266972 0.445647 -0.698625 0.300154 -0.701429 0.238510 0.384609 0.470116 -0.617496 0.338086 -0.766248 0.357700 -0.686733 0.236814 -0.774807 0.487218 0.271762 -0.699438 0.374311 0.334899 -0.525307 0.264660 0.263903 -0.00000 -0.7002 2.1694 -3.0855 3.8362 -73.2306 -72.9377 -88.1004 12.6851 5.7615 -5.2753 4.8589 5.1519 -10.0108 12.6851 5.7615 -5.2753 37.9689 45.6260 1.1882 -16.6694 -24.8249 -24.8669 -8.3322 4.3388 -39.1777 2.6132 -1909.7739 -1288.8749 -895.5592 163.3682 89.5826 126.0857 -61.4186 56.5512 -67.4559 -424.0328 -510.2223 -357.6662 -39.1925 18.3053 13.9862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0436904 RMSD=3.215e-09 Dipole=0.1050225,1.2696525,-0.8092566 Quadrupole=12.5731627,-1.172158,-11.4010048,2.7224015,-0.593499,-3.4278787 PG=C01 [X(B1F3H18O9)] 0 -0.3297125803 -1.7964650662 -0.1432393449 0 -1.7306745457 -1.9160321739 -0.1323243971 0 0.0417397724 -0.8832266565 0.8927642884 0 0.3265327179 -2.9888444949 -0.0076400307 0 0.0592898319 -1.1928791583 -1.4695778381 0 1.0560684753 -1.2533368103 -1.689029501 0 -0.3551533088 -0.283446494 -1.6910246499 0 1.1855111069 2.030152732 0.4791287846 0 -4.179030919 0.2254177302 -0.3221925504 0 3.1914347527 0.8691587237 0.0868691732 0 -1.0987339929 1.0305594909 -1.9233235079 0 -1.9825413372 0.9337745458 -1.5246741027 0 2.5531762358 -1.3957077324 -1.9372707538 0 2.865648115 -2.2708290269 -1.6841954397 0 -0.7060405193 1.8140209388 -1.4857555939 0 3.1132408811 -0.7408168564 -1.4500671766 0 -3.2330284884 0.3509547354 -0.1968819565 0 -2.8466876457 -0.5368085751 -0.0704388594 0 1.7136044418 1.3310011607 0.9136348073 0 1.1793158886 0.5248745209 0.8177417968 0 3.8636867763 0.4069997902 -0.4649548199 0 4.5150483087 1.0585338464 -0.7372767472 0 -0.1704518 3.0348169986 -0.2539063691 0 -0.8977843707 2.8921030066 0.4246640768 0 -0.1191635629 3.9785968471 -0.4330919521 0 -2.0023988499 2.3402327034 1.47271526 0 -1.5073623288 1.8796644346 2.1835245946 0 -2.5461389879 1.6605284013 1.0394745435 0 -0.2579822346 0.9591814022 3.1446496325 0 -0.317564201 0.0448646719 2.8379134379 0 0.5947316554 1.2592918871 2.7944862377