Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF99 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.645,-.9181,1.1473;-.2715,-.8399,.0887;.1787,-1.849,2.0977;1.8836,-1.3491,.626;.907,.3676,2.6855;-.65,1.5256,1.1177;-.6639,-.6314,-2.3345;-.8386,2.2518,-.7955;-1.6972,-2.1877,1.6563;-2.0469,1.3283,.4875;-2.9093,-1.8548,2.5281;-2.0346,-.2499,-1.7125;3.5593,1.0024,.5877;2.1208,1.331,1.0166;-2.9611,-.8541,.4769;-4.035,-.0555,-.3277;1.7858,.7138,-2.14;2.3245,1.7657,-1.0909;.532,2.1323,-1.8231;-.9243,1.39,-2.1606;1.9135,-1.6913,-2.6545;1.3884,-1.3347,-1.2485;.7619,.4173,1.7373;-1.3491,1.9932,.6247;-2.6592,-2.0793,1.6281;-1.4325,-.0598,-2.4603;2.8821,1.6791,.5055;-3.0886,-.1273,-.1807;1.8471,1.6724,-1.9561;-.5305,2.2477,-1.7763;1.3704,-1.0609,-2.1759; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121531/Gau-259733.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121531/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF99 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF99 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 4 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 9 22 23 23 24 26 24 30 25 24 28 25 26 28 27 23 27 25 28 28 29 31 27 29 29 30 26 30 31 31 1.4024 1.4096 1.4113 1.4646 1.9567 1.9389 0.9605 1.8989 0.9749 0.9661 1.5312 1.028 0.9685 0.9736 1.9106 0.9607 0.9788 1.8633 0.9609 1.7891 0.9808 1.708 0.9884 0.9604 0.978 1.823 1.6932 0.9926 1.3995 1.0698 1.5652 1.019 0.9599 0.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 24 26 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 12 12 15 17 17 18 8 8 19 17 17 21 1 1 1 1 1 1 3 4 9 10 12 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 22 25 28 28 31 5 6 14 6 14 14 8 10 10 11 15 15 12 20 20 14 18 18 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 109.2464 108.1672 107.7833 109.7321 110.9099 110.9262 106.2196 97.5088 159.9676 163.814 164.4241 159.0586 111.2592 109.9576 111.3469 117.6865 108.02 97.7725 108.1235 104.9303 102.9216 104.9137 105.9958 114.6963 105.9591 105.3585 103.4956 104.6294 110.4144 104.7094 91.6761 104.9091 122.2612 115.188 115.8767 106.4921 106.6285 106.3254 109.7702 109.8719 104.3254 106.0529 121.3528 104.6228 106.3512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 23 25 29 27 29 26 23 24 23 25 29 27 29 26 6 8 14 15 17 18 19 20 6 8 14 15 17 18 19 20 24 30 27 28 31 29 30 30 24 30 27 28 31 29 30 30 7 2 7 1 5 2 1 1 7 2 7 1 5 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.9979 171.7433 177.1107 168.8552 167.2748 173.0022 167.8795 181.3596 174.9491 188.0533 180.7362 172.283 179.6665 191.5048 181.7287 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 D66 D67 D68 D69 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 14 14 1 1 5 5 6 6 6 6 10 10 3 3 28 28 24 24 24 28 28 26 26 26 9 9 9 11 11 11 7 7 12 12 13 13 14 14 17 17 18 18 18 18 19 19 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 10 10 10 10 10 12 12 12 12 12 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 22 22 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 9 22 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 25 25 24 24 28 28 28 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 31 31 31 9 9 9 22 22 22 5 6 14 5 6 14 5 6 14 25 31 8 10 8 10 8 10 13 18 13 18 13 18 19 20 19 20 11 15 6 8 12 15 16 7 20 10 15 16 10 12 16 10 12 16 8 19 8 19 17 19 17 19 8 20 8 20 21 22 21 22 17 21 -14.1019 -132.5318 104.564 5.3728 124.4685 -112.6369 146.0391 13.841 -93.4006 26.4931 -105.705 147.0534 -95.7182 132.0837 24.8421 -85.2029 111.4042 -74.3585 31.8304 156.692 -97.1192 40.4636 146.6524 -49.8216 63.5916 71.623 -174.9638 -164.1892 -50.7759 -19.4561 91.2667 -128.4198 -17.6971 -42.5143 79.2306 -80.363 32.6833 -11.8149 104.8259 -134.1454 116.9403 6.335 -24.4288 -131.7787 102.9953 -55.9696 42.1096 173.0443 58.6505 156.7297 -72.3356 -94.961 18.1441 14.2544 127.3595 40.2843 151.203 -69.7132 41.2055 96.1639 -12.924 -16.8675 -125.9554 -95.9278 24.238 150.6819 -89.1522 -27.8473 101.7164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1121.8546086767 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= 1.15D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 37 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00041 0.00160 0.00323 0.00366 0.00470 0.00565 0.00691 0.00897 0.00977 0.01136 0.01259 0.01326 0.01620 0.01929 0.02048 0.02338 0.02538 0.02720 0.02931 0.03223 0.03392 0.03739 0.03904 0.04042 0.04118 0.04388 0.04565 0.04665 0.04830 0.05052 0.05197 0.05406 0.05596 0.05611 0.05911 0.06162 0.06417 0.06693 0.06793 0.06996 0.07217 0.07439 0.07636 0.07930 0.08020 0.08405 0.08739 0.09069 0.09384 0.09731 0.10170 0.10414 0.10741 0.11041 0.11619 0.11782 0.12312 0.14019 0.14403 0.15728 0.16687 0.18786 0.19929 0.22835 0.32409 0.34349 0.37784 0.38960 0.40846 0.43039 0.44215 0.46231 0.48000 0.49416 0.49700 0.49880 0.50790 0.51433 0.52510 0.53191 0.54503 0.55284 0.55356 0.55377 0.55473 0.55541 -1.31453020e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D66 D67 D68 D69 2.66471 2.67632 2.68894 2.76491 3.53086 3.46386 1.81754 3.51795 1.84968 1.84015 2.88396 1.94993 1.83821 1.84718 3.56120 1.81671 1.84636 3.60617 1.81786 3.38891 1.85380 3.30916 1.86389 1.81848 1.84383 3.56655 3.28165 1.86474 2.80870 1.96764 2.90649 1.94417 1.81861 1.84513 1.90340 1.86827 1.90233 1.92320 1.92955 1.93571 1.83222 1.84736 2.93968 2.87737 2.82099 2.88397 1.93542 1.86901 1.94200 2.00687 1.95255 1.74954 1.89187 1.82803 1.80301 1.85202 1.90161 2.22499 1.84987 1.82111 1.81441 1.84252 2.03045 1.85058 1.58524 1.84232 2.15531 1.91587 2.08489 1.85693 1.83877 1.83864 1.94415 1.89170 1.80865 1.82815 2.13534 1.78783 1.85918 2.97290 2.98583 3.01247 3.09032 2.89056 2.94151 3.03336 2.94476 3.14833 3.03171 3.08759 3.16071 2.91559 3.11680 3.26455 3.14765 -0.21523 -2.26114 1.87606 0.16394 2.23153 -1.90929 2.38262 0.18038 -1.71535 0.29068 -1.91156 2.47590 -1.84800 2.23295 0.33722 -1.08720 1.29332 -1.31973 0.55024 2.80703 -1.60619 0.68885 2.55882 -1.08739 1.05939 1.11122 -3.02519 -3.03673 -0.88995 -0.33623 1.55871 -2.23759 -0.34264 -1.56128 0.88668 -1.46929 0.51033 -0.09268 1.84124 -2.30604 2.16077 0.24652 -0.60522 -2.47048 1.66260 -0.73771 0.93411 -3.05355 1.50202 -3.10934 -0.81382 -1.63307 0.30598 0.27287 2.21192 0.88365 2.80655 -1.12178 0.80112 1.71039 -0.17309 -0.24575 -2.12922 -1.83901 0.26482 2.46595 -1.71340 0.22795 2.48921 0.00003 -0.00000 0.00003 -0.00005 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -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 0.00002 -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 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00003 -0.00004 0.00000 -0.00004 0.00018 -0.00006 -0.00000 -0.00002 -0.00000 -0.00000 -0.00007 0.00000 -0.00002 -0.00001 -0.00016 -0.00001 0.00001 0.00009 -0.00001 -0.00016 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 0.00019 -0.00004 0.00001 0.00003 -0.00003 0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00014 -0.00007 0.00019 -0.00002 -0.00005 0.00017 0.00001 -0.00001 0.00008 -0.00012 0.00002 0.00002 -0.00006 0.00001 -0.00011 0.00000 -0.00007 0.00014 0.00000 0.00004 0.00003 0.00003 -0.00004 -0.00008 0.00003 0.00004 -0.00006 0.00002 -0.00004 0.00003 0.00004 0.00004 0.00001 -0.00002 0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00036 -0.00005 -0.00031 -0.00032 0.00026 -0.00005 -0.00019 0.00012 0.00006 -0.00000 -0.00055 -0.00013 -0.00003 -0.00015 0.00023 0.00001 0.00004 0.00005 -0.00003 -0.00001 -0.00000 -0.00006 0.00009 0.00004 -0.00011 0.00004 -0.00002 -0.00011 0.00004 -0.00002 -0.00134 0.00138 0.00024 0.00011 0.00029 0.00016 0.00033 0.00020 -0.00003 -0.00011 0.00007 -0.00001 -0.00004 -0.00012 -0.00020 -0.00006 -0.00021 -0.00006 0.00078 0.00091 0.00002 -0.00008 0.00007 0.00010 0.00014 0.00071 0.00065 -0.00069 -0.00075 -0.00077 0.00029 0.00025 0.00012 0.00043 0.00039 0.00026 -0.00002 -0.00005 -0.00002 -0.00006 -0.00018 -0.00004 -0.00020 -0.00006 0.00017 0.00013 0.00011 0.00006 0.00025 0.00019 0.00028 0.00022 -0.00139 -0.00138 -0.00002 0.00013 0.00004 -0.00002 -0.00035 0.00050 0.00002 0.00013 -0.00000 0.00001 0.00018 -0.00001 0.00003 -0.00001 0.00076 0.00002 -0.00002 0.00003 0.00002 -0.00010 0.00001 -0.00029 0.00004 0.00001 0.00000 0.00036 -0.00033 0.00004 -0.00058 0.00021 0.00019 -0.00006 0.00001 0.00001 -0.00004 0.00001 0.00004 -0.00002 -0.00006 0.00007 0.00021 -0.00036 0.00028 0.00016 -0.00004 0.00004 -0.00019 -0.00000 -0.00003 0.00037 0.00006 -0.00019 0.00009 0.00001 -0.00027 -0.00005 0.00006 0.00023 0.00000 0.00006 -0.00031 -0.00005 -0.00012 0.00005 0.00003 -0.00016 0.00015 -0.00020 0.00020 -0.00008 0.00000 0.00007 -0.00009 -0.00001 0.00010 -0.00014 0.00041 -0.00021 -0.00002 -0.00004 -0.00035 0.00003 0.00046 0.00024 -0.00004 0.00026 0.00027 -0.00009 0.00002 0.00010 0.00064 -0.00011 -0.00005 0.00000 -0.00045 -0.00017 -0.00014 -0.00017 -0.00019 -0.00024 -0.00028 0.00037 0.00004 0.00027 0.00042 0.00009 0.00033 0.00044 0.00011 0.00035 0.00319 0.00199 -0.00004 -0.00032 -0.00000 -0.00029 -0.00014 -0.00042 -0.00007 -0.00021 -0.00035 -0.00049 0.00001 -0.00013 0.00029 0.00008 0.00041 0.00020 -0.00313 -0.00279 0.00017 0.00016 -0.00009 -0.00030 -0.00045 0.00071 0.00077 -0.00064 -0.00046 -0.00033 0.00014 0.00019 0.00035 0.00032 0.00036 0.00052 -0.00031 -0.00028 -0.00033 -0.00031 -0.00003 0.00002 0.00006 0.00011 0.00004 -0.00007 -0.00002 -0.00013 0.00021 0.00026 0.00026 0.00031 -0.00207 -0.00172 0.00001 0.00009 0.00005 -0.00006 -0.00017 0.00044 0.00002 0.00011 -0.00001 0.00001 0.00011 -0.00001 0.00002 -0.00003 0.00060 0.00001 -0.00001 0.00011 0.00001 -0.00026 0.00002 -0.00034 0.00003 0.00000 -0.00001 0.00056 -0.00037 0.00005 -0.00055 0.00018 0.00023 -0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00004 0.00005 0.00007 -0.00043 0.00048 0.00014 -0.00009 0.00021 -0.00018 -0.00001 0.00005 0.00025 0.00007 -0.00017 0.00003 0.00001 -0.00038 -0.00004 -0.00001 0.00037 0.00000 0.00010 -0.00028 -0.00001 -0.00015 -0.00003 0.00006 -0.00012 0.00009 -0.00018 0.00015 -0.00005 0.00004 0.00012 -0.00008 -0.00003 0.00012 -0.00010 0.00043 -0.00024 -0.00003 -0.00005 0.00001 -0.00002 0.00015 -0.00008 0.00022 0.00021 0.00008 0.00003 0.00008 0.00010 0.00008 -0.00024 -0.00007 -0.00015 -0.00023 -0.00016 -0.00010 -0.00013 -0.00021 -0.00025 -0.00028 0.00031 0.00013 0.00031 0.00031 0.00014 0.00031 0.00033 0.00015 0.00033 0.00185 0.00336 0.00020 -0.00021 0.00029 -0.00013 0.00019 -0.00022 -0.00010 -0.00033 -0.00027 -0.00049 -0.00003 -0.00025 0.00008 0.00002 0.00020 0.00014 -0.00235 -0.00189 0.00019 0.00008 -0.00002 -0.00020 -0.00031 0.00142 0.00142 -0.00134 -0.00121 -0.00111 0.00042 0.00044 0.00046 0.00074 0.00076 0.00078 -0.00032 -0.00034 -0.00035 -0.00037 -0.00020 -0.00002 -0.00014 0.00005 0.00021 0.00005 0.00009 -0.00007 0.00046 0.00045 0.00054 0.00053 -0.00346 -0.00310 2.66472 2.67641 2.68899 2.76485 3.53069 3.46430 1.81755 3.51806 1.84967 1.84015 2.88407 1.94992 1.83823 1.84715 3.56180 1.81672 1.84635 3.60628 1.81787 3.38865 1.85382 3.30882 1.86392 1.81848 1.84382 3.56711 3.28128 1.86478 2.80815 1.96783 2.90672 1.94413 1.81861 1.84512 1.90339 1.86824 1.90237 1.92318 1.92951 1.93576 1.83229 1.84693 2.94017 2.87752 2.82090 2.88418 1.93524 1.86900 1.94205 2.00712 1.95263 1.74937 1.89191 1.82804 1.80263 1.85198 1.90160 2.22536 1.84987 1.82122 1.81414 1.84251 2.03030 1.85055 1.58530 1.84221 2.15540 1.91569 2.08504 1.85689 1.83881 1.83876 1.94407 1.89167 1.80877 1.82806 2.13578 1.78759 1.85915 2.97285 2.98584 3.01245 3.09047 2.89048 2.94173 3.03358 2.94484 3.14836 3.03179 3.08769 3.16079 2.91535 3.11672 3.26440 3.14742 -0.21538 -2.26124 1.87594 0.16373 2.23128 -1.90957 2.38293 0.18051 -1.71504 0.29100 -1.91142 2.47621 -1.84767 2.23310 0.33755 -1.08535 1.29668 -1.31953 0.55003 2.80732 -1.60631 0.68904 2.55860 -1.08749 1.05906 1.11095 -3.02568 -3.03676 -0.89020 -0.33615 1.55873 -2.23739 -0.34250 -1.56362 0.88479 -1.46910 0.51041 -0.09269 1.84104 -2.30635 2.16220 0.24794 -0.60655 -2.47169 1.66149 -0.73729 0.93455 -3.05309 1.50276 -3.10859 -0.81304 -1.63339 0.30564 0.27252 2.21156 0.88345 2.80654 -1.12192 0.80117 1.71060 -0.17303 -0.24566 -2.12929 -1.83855 0.26527 2.46649 -1.71287 0.22449 2.48611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.001239 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.818309e-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 3 4 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 9 22 23 23 24 26 24 30 25 24 28 25 26 28 27 23 27 25 28 28 29 31 27 29 29 30 26 30 31 31 1.4101 1.4162 1.4229 1.4631 1.8685 1.833 0.9618 1.8616 0.9788 0.9738 1.5261 1.0319 0.9727 0.9775 1.8845 0.9614 0.977 1.9083 0.962 1.7933 0.981 1.7511 0.9863 0.9623 0.9757 1.8873 1.7366 0.9868 1.4863 1.0412 1.538 1.0288 0.9624 0.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 24 26 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 12 12 15 17 17 18 8 8 19 17 17 21 1 1 1 1 1 1 3 4 9 10 12 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 22 25 28 28 31 5 6 14 6 14 14 8 10 10 11 15 15 12 20 20 14 18 18 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 109.0568 107.0442 108.9953 110.191 110.5549 110.9081 104.9785 105.8458 168.4315 164.8614 161.6309 165.2394 110.8915 107.0866 111.2684 114.9851 111.8731 100.2412 108.3962 104.7382 103.3048 106.113 108.9542 127.4826 105.9895 104.3421 103.9582 105.5686 116.3361 106.0305 90.8277 105.5574 123.4902 109.7711 119.4552 106.3945 105.3536 105.3463 111.3915 108.3866 103.628 104.7455 122.3462 102.4351 106.5229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 23 25 29 27 29 26 23 24 23 25 29 27 29 6 8 14 15 17 18 19 20 6 8 14 15 17 18 19 24 30 27 28 31 29 30 30 24 30 27 28 31 29 30 7 2 7 1 5 2 1 1 7 2 7 1 5 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0756 172.6016 177.0622 165.6169 168.5361 173.7988 168.7223 180.3858 173.704 176.9059 181.0952 167.0508 178.5794 187.045 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 D66 D67 D68 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 14 14 1 1 5 5 6 6 6 6 10 10 3 3 28 28 24 24 24 28 28 26 26 26 9 9 9 11 11 11 7 7 12 12 13 13 14 14 17 17 18 18 18 18 19 19 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 10 10 10 10 10 12 12 12 12 12 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 22 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 9 22 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 25 25 24 24 28 28 28 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 31 31 9 9 9 22 22 22 5 6 14 5 6 14 5 6 14 25 31 8 10 8 10 8 10 13 18 13 18 13 18 19 20 19 20 11 15 6 8 12 15 16 7 20 10 15 16 10 12 16 10 12 16 8 19 8 19 17 19 17 19 8 20 8 20 21 22 21 22 17 -12.3317 -129.554 107.4904 9.3931 127.8572 -109.3942 136.5139 10.3351 -98.2822 16.6548 -109.5241 141.8587 -105.8827 127.9384 19.3211 -62.2919 74.1018 -75.615 31.5264 160.8308 -92.0277 39.4681 146.6095 -62.3028 60.6984 63.6683 -173.3304 -173.9918 -50.9906 -19.2648 89.3076 -128.2045 -19.632 -89.4545 50.8032 -84.1841 29.2398 -5.3099 105.495 -132.1264 123.8032 14.1246 -34.6763 -141.5479 95.2597 -42.2679 53.5206 -174.9555 86.0593 -178.1523 -46.6284 -93.5681 17.5314 15.6343 126.7338 50.6297 160.8038 -64.2734 45.9007 97.998 -9.9172 -14.0802 -121.9954 -105.3675 15.1731 141.2886 -98.1708 13.0604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0355362352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6449,-.9181,1.1473;-.2715,-.8399,.0887;.1787,-1.849,2.0977;1.8836,-1.3491,.626;.907,.3676,2.6855;-.65,1.5256,1.1177;-.6639,-.6314,-2.3345;-.8386,2.2518,-.7955;-1.6972,-2.1877,1.6563;-2.0469,1.3283,.4875;-2.9093,-1.8548,2.5281;-2.0346,-.2499,-1.7125;3.5593,1.0024,.5877;2.1208,1.331,1.0166;-2.9612,-.8541,.4769;-4.0349,-.0555,-.3277;1.7858,.7138,-2.14;2.3245,1.7657,-1.0909;.532,2.1323,-1.8231;-.9243,1.39,-2.1606;1.9135,-1.6913,-2.6545;1.3884,-1.3347,-1.2485;.7619,.4173,1.7374;-1.3491,1.9932,.6247;-2.6592,-2.0793,1.6281;-1.4325,-.0598,-2.4603;2.8821,1.6791,.5055;-3.0886,-.1273,-.1807;1.8471,1.6724,-1.9561;-.5305,2.2477,-1.7763;1.3704,-1.0609,-2.1759; 0.000000 1.402424 0.000000 1.409645 2.292860 0.000000 1.411291 2.278760 2.306987 0.000000 2.021805 3.096830 2.406052 2.853448 0.000000 2.765757 2.607198 3.610367 3.863268 2.494612 0.000000 3.730700 2.463536 4.672953 3.971098 5.354045 4.070687 0.000000 4.002996 3.265257 5.120770 4.732637 4.326066 2.055139 3.272916 0.000000 2.712307 2.511317 1.956693 3.819284 3.790823 3.895480 4.406373 5.143745 0.000000 3.567642 2.830568 4.200202 4.757829 3.805243 1.545121 3.703606 1.989737 3.721675 0.000000 3.926349 3.733404 3.117836 5.181206 4.418976 4.303469 5.493857 5.674364 1.529636 3.878139 0.000000 3.975548 2.588560 4.687561 4.693562 5.326953 3.616545 1.552850 2.920625 3.900967 2.707524 4.617648 0.000000 3.534850 4.280017 4.673218 2.887775 3.440719 4.274716 5.389285 4.776574 6.240976 5.616587 7.332872 6.176692 0.000000 2.693280 3.361119 3.879779 2.718792 2.277418 2.779509 4.778678 3.590232 5.231403 4.201186 6.142898 5.216803 1.536623 0.000000 3.668453 2.717521 3.670917 4.872260 4.618775 3.378594 3.637373 3.971320 2.183350 2.366245 2.282861 2.452882 6.780529 5.558101 0.000000 4.982105 3.866773 5.182131 6.132903 5.803550 4.005822 3.965164 3.969795 3.734688 2.555722 3.558151 2.440586 7.722044 6.451585 1.561508 0.000000 3.843313 3.407858 5.206582 3.451982 4.917054 4.147885 2.801552 3.325703 5.912878 4.687311 7.101554 3.963258 3.266338 3.233785 5.642693 6.144688 0.000000 3.877313 3.862631 5.276143 3.583937 4.269127 3.712632 4.027823 3.213786 6.273029 4.668169 7.321018 4.842638 2.219290 2.161545 6.104066 6.658947 1.580256 0.000000 4.259248 3.624133 5.598940 4.466023 4.856180 3.227085 3.054472 1.717192 5.978141 3.554733 6.831695 3.503546 4.031534 3.351210 5.139154 5.280111 1.919476 1.970644 0.000000 4.328087 3.233837 5.462682 4.811706 5.280513 3.292612 2.045514 1.616670 5.288322 2.876902 6.037604 2.030525 5.273167 4.401266 4.017627 3.889093 2.793246 3.440929 1.669048 0.000000 4.081735 3.608909 5.061343 3.298437 5.810962 5.581183 2.805179 5.155388 5.645065 5.888563 7.081284 4.307335 4.525108 4.759653 5.853938 6.593486 2.462867 3.816375 4.149648 4.218000 0.000000 2.542901 2.188255 3.595144 1.938926 4.313469 4.235033 2.426110 4.245905 4.322861 4.680489 5.744863 3.620698 3.680563 3.573952 4.703921 5.647777 2.269120 3.242452 3.617092 3.688414 1.542577 0.000000 1.464611 2.316580 2.367674 2.369250 0.960466 1.898890 4.439871 3.513197 3.583229 3.206504 4.389172 4.490762 3.080519 1.789125 4.131148 5.243832 4.021197 3.501307 3.958679 4.357026 5.006034 3.518144 0.000000 3.567213 3.078092 4.389348 4.649862 3.461123 0.974904 4.014302 1.531168 4.320333 0.973588 4.567731 3.311154 5.007507 3.554176 3.275364 3.509711 4.371214 4.060784 3.090236 2.881360 5.913789 4.698675 2.859679 0.000000 3.535070 3.099473 2.885713 4.708944 4.452275 4.158344 4.666802 5.286475 0.968481 3.645207 0.960689 3.859493 7.017757 5.903566 1.708033 3.132675 6.462005 6.856667 6.311233 5.422163 6.276967 5.021213 4.236559 4.394106 0.000000 4.250575 2.907514 5.154864 4.710027 5.668780 3.990986 0.966061 2.909942 4.641650 3.315706 5.503370 0.978816 5.944464 5.162291 3.405140 3.364650 3.325406 4.395725 3.011694 1.565209 3.727638 3.324347 4.760593 3.706599 4.722089 0.000000 3.487408 4.057595 4.721263 3.190829 3.220762 3.588060 5.096859 3.982947 6.102949 4.941484 7.079432 5.728390 0.960861 0.980777 6.368769 7.179696 3.021941 1.693224 3.339271 4.656206 4.720489 3.793447 2.757664 4.244451 6.789018 5.516790 0.000000 4.040830 2.918229 4.339433 5.183275 4.942127 3.219379 3.282035 3.331785 3.091254 1.910603 3.217759 1.863336 6.786844 5.540581 0.988412 0.960408 5.320321 5.806316 4.572955 3.302480 5.795400 4.758329 4.336096 2.858512 2.695601 2.818487 6.275553 0.000000 4.217481 3.870549 5.622889 3.974730 4.912320 3.963038 3.428680 2.982498 6.364900 4.610056 7.427762 4.338473 3.138751 3.004792 5.951620 6.343123 0.977974 0.992576 1.399472 2.793202 3.436092 3.123060 4.049033 4.120514 6.872243 3.742991 2.670375 5.545409 0.000000 4.466654 3.616331 5.682689 4.953341 5.050561 2.985117 2.935743 1.027991 5.728547 2.875635 6.404378 2.916253 4.885202 3.958505 4.539383 4.436669 2.801794 2.975342 1.069752 1.019047 4.718043 4.098023 4.167249 2.549376 5.902813 2.570186 4.144287 3.837988 2.452734 0.000000 3.404508 2.805946 4.506123 2.863140 5.088098 4.649740 2.085213 4.214142 5.036514 4.947748 6.408880 3.530859 4.084871 4.059133 5.083570 5.800408 1.822993 3.174437 3.320161 3.357462 0.959912 0.967155 4.227173 4.956439 5.634312 2.989851 4.120975 4.973447 2.783197 3.836587 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4518,-1.5963,.0951;.656,-.2845,.5471;1.6612,-2.3142,.1908;-.5255,-2.1977,.9166;.3216,-2.2682,-1.8073;.2895,.2199,-1.9845;-.2,1.6624,1.7905;-.7424,1.9078,-1.4279;3.0672,-.982,.468;1.1788,1.4354,-1.6394;4.2234,-.6707,-.4839;.946,2.2592,.9292;-2.9297,-2.2724,-.6814;-1.7913,-1.5257,-1.3938;2.8978,1.1344,-.0413;2.9966,2.6657,-.3303;-2.6257,.5418,.9486;-3.0729,-.0712,-.4376;-2.1883,1.6874,-.5281;-.8702,2.5248,.061;-1.823,-.1651,3.1671;-.9719,-.6308,1.9679;-.005,-1.5246,-1.2946;.3918,1.1752,-2.15;3.7428,-.3172,.269;.0675,2.4581,1.3124;-2.7623,-1.5207,-1.2559;2.3678,1.9462,-.2338;-3.041,.7674,.0924;-1.406,2.3677,-.7915;-1.4918,.1099,2.3091; 0.5435078 0.4526320 0.3531584 -24.64636 -24.64623 -24.64529 -19.17021 -19.16188 -19.15389 -19.15228 -19.13794 -19.13776 -19.13667 -19.13576 -19.13563 -6.85696 -1.20599 -1.16071 -1.15887 -1.08074 -1.05352 -1.05087 -1.03795 -1.03619 -1.03091 -1.02525 -1.01669 -1.01427 -0.58459 -0.58082 -0.57591 -0.57057 -0.56763 -0.56145 -0.55501 -0.55234 -0.54811 -0.54667 -0.53339 -0.50858 -0.50392 -0.45852 -0.44914 -0.44278 -0.43671 -0.43037 -0.42068 -0.41929 -0.41056 -0.40814 -0.40589 -0.39694 -0.38846 -0.38746 -0.37499 -0.36571 -0.35513 -0.35291 -0.34519 -0.33859 -0.33619 -0.33280 -0.33185 -0.32890 -0.02353 -0.00548 0.00412 0.02251 0.04181 0.04710 0.06233 0.07795 0.07962 0.09213 0.10172 0.10713 0.11457 0.12134 0.12960 0.13203 0.13379 0.13966 0.14456 0.14919 0.16035 0.16274 0.17148 0.17285 0.17584 0.18343 0.18823 0.19220 0.19956 0.20742 0.20910 0.21200 0.21996 0.22627 0.22769 0.23024 0.23336 0.24145 0.24343 0.25610 0.25659 0.25980 0.26130 0.27070 0.27933 0.28069 0.28754 0.28850 0.29467 0.29791 0.30090 0.31037 0.31653 0.32119 0.32544 0.33086 0.34652 0.34801 0.36349 0.37564 0.38880 0.39836 0.40601 0.41901 0.42258 0.43461 0.44740 0.46208 0.47417 0.47940 0.49284 0.49549 0.50615 0.50770 0.52151 0.53360 0.53715 0.54878 0.56628 0.56851 0.57041 0.57902 0.58413 0.58910 0.59390 0.59594 0.61311 0.62663 0.63110 0.63387 0.64874 0.65242 0.66891 0.67133 0.68531 0.80140 0.91980 0.93094 0.94192 0.95073 0.96504 0.97221 0.98006 0.98903 0.99340 1.00378 1.00590 1.01002 1.01833 1.02497 1.03662 1.04378 1.04883 1.05585 1.06108 1.06938 1.07472 1.08126 1.09225 1.10483 1.12297 1.12585 1.15219 1.16868 1.18857 1.22493 1.23675 1.25336 1.25416 1.26826 1.27949 1.28980 1.29552 1.30664 1.31810 1.32314 1.33821 1.34835 1.35902 1.37090 1.37793 1.38061 1.39627 1.40301 1.40647 1.41060 1.42809 1.43352 1.44227 1.46223 1.47357 1.48608 1.50280 1.52809 1.53289 1.54191 1.54654 1.55528 1.57148 1.58330 1.58553 1.59266 1.60987 1.61754 1.63975 1.65231 1.66792 1.67296 1.69435 1.71069 1.72188 1.72772 1.74528 1.75029 1.76331 1.79084 1.80385 1.81007 1.82740 1.84773 1.90042 1.98514 2.00393 2.02575 2.03404 2.05035 2.05607 2.09231 2.11961 2.15696 2.16941 2.19101 2.21319 2.21929 2.24325 2.26686 2.27416 2.29724 2.31902 2.33185 2.33837 2.36061 2.39908 2.42206 2.44002 2.46036 2.50804 2.52170 2.54570 2.58862 2.64726 2.65380 2.66452 2.68050 2.69944 2.71203 2.72643 2.73164 2.76295 2.79789 2.81167 2.83894 2.86172 2.96070 3.04480 3.06605 3.07314 3.09906 3.10461 3.10981 3.11683 3.12293 3.13224 3.13512 3.14322 3.14508 3.15349 3.15619 3.17776 3.20387 3.21191 3.29453 3.30019 3.30356 3.30963 3.32328 3.32429 3.33374 3.35070 3.37186 3.51926 3.54157 3.65787 3.66330 3.68074 3.69070 3.70626 3.71600 3.75411 3.78428 3.80604 3.81027 3.82583 3.83982 3.84529 3.86159 3.87137 3.88348 3.88715 3.89990 3.90736 3.91006 3.91244 3.92701 3.93355 3.93966 3.96652 3.98411 4.10166 4.24767 4.24978 4.36712 4.66199 4.67912 4.96852 4.97412 4.98439 4.99177 5.00104 5.00905 5.03291 5.12601 5.21034 5.31461 5.34838 5.37479 5.39679 5.40706 5.42620 5.43667 5.50330 5.56366 5.60375 5.62123 5.65796 5.66060 5.67714 5.68700 5.72551 5.74801 5.80208 6.34776 6.40315 6.40945 6.43729 6.44757 6.48091 6.55321 6.64207 6.68125 14.58650 49.86482 49.88319 49.89235 49.90342 49.90783 49.93251 49.94168 49.96256 49.96824 66.84446 66.85681 66.87812 1-A. 2.3419 -0.9043 0.3815 2.5392 -75.4602 -84.3023 -78.3904 10.2259 -14.3154 2.4916 3.9241 -4.9180 0.9939 10.2259 -14.3154 2.4916 73.4777 -12.7357 51.6789 18.2357 -3.6384 -5.5243 -9.2995 -23.9831 -21.6217 8.1349 -1796.7155 -1401.4952 -681.8372 88.8472 -182.8862 128.4148 11.2766 -86.9955 1.2841 -456.5102 -422.3076 -378.6447 -18.3808 -28.0805 -18.1314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5783,-.8938,1.166;-.3995,-.82,.1527;.1477,-1.8079,2.1584;1.7766,-1.3594,.5562;.8211,.3921,2.7012;-.5933,1.5201,1.0794;-.6248,-.6226,-2.3209;-.8115,2.2513,-.8305;-1.6522,-2.1279,1.7719;-2.0085,1.3388,.4755;-3.0324,-2.268,2.4536;-2.0064,-.2751,-1.6906;3.7093,1.207,.7;2.1989,1.2547,1.0328;-2.958,-.8105,.4763;-4.0601,.0197,-.2522;1.8801,.7344,-2.1823;2.3667,1.7673,-1.1185;.486,2.1129,-1.8907;-.9424,1.3609,-2.1771;1.7449,-1.74,-2.7217;1.463,-1.3308,-1.2496;.7687,.4376,1.742;-1.2964,1.9978,.5942;-2.6103,-2.1027,1.6059;-1.4206,-.0759,-2.4468;2.9075,1.7109,.5308;-3.107,-.0604,-.1465;1.9076,1.6903,-1.9885;-.5451,2.243,-1.8274;1.3204,-1.0681,-2.1791; 0.000000 1.410102 0.000000 1.416250 2.301794 0.000000 1.422927 2.278013 2.328431 0.000000 2.017285 3.074776 2.363938 2.929537 0.000000 2.684576 2.524353 3.576172 3.765843 2.429657 0.000000 3.698579 2.491662 4.697415 3.819285 5.323733 4.019218 0.000000 3.976113 3.251065 5.131373 4.653880 4.312239 2.056686 3.242782 0.000000 2.620062 2.429302 1.868450 3.718190 3.651099 3.861150 4.480273 5.163003 0.000000 3.486051 2.711702 4.169283 4.649049 3.722427 1.549305 3.685360 1.992771 3.718247 0.000000 4.072276 3.784598 3.226765 5.249065 4.689016 4.710404 5.594695 6.011852 1.545806 4.239155 0.000000 3.901748 2.505328 4.669515 4.531537 5.265763 3.590627 1.557883 2.924111 3.943028 2.701275 4.711598 0.000000 3.799212 4.614190 4.888947 3.215981 3.607080 4.330565 5.590797 4.885742 6.404332 5.723676 7.784718 6.370291 0.000000 2.694503 3.439607 3.854099 2.690557 2.329438 2.805135 4.769131 3.678011 5.178670 4.244959 6.464912 5.238500 1.547346 0.000000 3.603866 2.578877 3.670082 4.766989 4.547319 3.374553 3.647458 3.961087 2.262579 2.349736 2.457548 2.426486 6.969458 5.582889 0.000000 4.935612 3.777402 5.182341 6.051655 5.717284 4.005397 4.061261 3.983440 3.808866 2.545329 3.689351 2.524611 7.917042 6.507804 1.560338 0.000000 3.944253 3.614552 5.320353 3.448774 5.008784 4.168127 2.852141 3.372396 6.025379 4.748703 7.391823 4.045428 3.446298 3.272511 5.732549 6.286627 0.000000 3.936897 3.995273 5.333318 3.595739 4.344020 3.694967 4.013274 3.227685 6.299055 4.676145 7.628523 4.860328 2.328797 2.217858 6.127079 6.716249 1.560640 0.000000 4.288620 3.682576 5.646431 4.439556 4.915229 3.215200 2.983557 1.681276 5.997532 3.524282 7.102437 3.457527 4.233414 3.495344 5.100021 5.266200 1.982096 2.062207 0.000000 4.309623 3.237135 5.479632 4.718485 5.277043 3.279043 2.013900 1.619704 5.316970 2.858937 6.243466 2.011264 5.471734 4.492546 3.977231 3.901781 2.891199 3.498026 1.639490 0.000000 4.146249 3.702298 5.135251 3.300038 5.899796 5.526593 2.650342 5.103169 5.646513 5.812820 7.062972 4.157056 4.924585 4.823952 5.762673 6.549263 2.536095 3.906216 4.137623 4.139278 0.000000 2.609394 2.386728 3.684014 1.832996 4.357711 4.216649 2.451150 4.263912 4.412397 4.706830 5.899263 3.653217 3.909865 3.526426 4.774416 5.772672 2.304134 3.229944 3.636579 3.727184 1.553699 0.000000 1.463128 2.339275 2.366769 2.377272 0.961799 1.861617 4.424106 3.521938 3.527475 3.182538 4.719687 4.471207 3.213227 1.793333 4.128928 5.241034 4.089403 3.536068 4.010312 4.374885 5.061553 3.543859 0.000000 3.493283 2.989901 4.360733 4.551473 3.391447 0.978807 3.976877 1.526126 4.305240 0.977484 4.966779 3.300103 5.068862 3.600247 3.265249 3.502479 4.403984 4.050215 3.060181 2.865507 5.849422 4.700412 2.831288 0.000000 3.438257 2.940138 2.828166 4.571550 4.381531 4.179723 4.642493 5.303664 0.972741 3.672005 0.961362 3.817274 7.191079 5.893101 1.751133 3.171594 6.524006 6.867991 6.291569 5.393434 6.150366 5.034019 4.229549 4.423132 0.000000 4.209160 2.890270 5.164037 4.570292 5.634408 3.957960 0.973763 2.898130 4.697023 3.299505 5.605137 0.977050 6.153361 5.194126 3.383465 3.433972 3.408966 4.416508 2.955494 1.538046 3.586838 3.365081 4.754200 3.682810 4.684810 0.000000 3.551594 4.181549 4.759022 3.272123 3.286897 3.548640 5.104359 3.997035 6.088314 4.930374 7.403550 5.746795 0.961971 0.980988 6.384776 7.212562 3.061076 1.736573 3.448034 4.719905 4.882550 3.809018 2.768205 4.214171 6.793068 5.549007 0.000000 3.999798 2.827859 4.354234 5.102021 4.872796 3.212407 3.347473 3.328813 3.173561 1.884508 3.411738 1.908301 6.984575 5.592197 0.986330 0.962298 5.444884 5.852022 4.546935 3.290686 5.743971 4.869886 4.339949 2.839568 2.736530 2.852235 6.306395 0.000000 4.289033 4.026052 5.703637 3.974073 4.985969 3.961714 3.445651 3.008197 6.433580 4.640106 7.733336 4.389842 3.272262 3.066436 6.000290 6.435741 0.975713 0.986775 1.486299 2.875180 3.511511 3.141767 4.096679 4.126788 6.907774 3.795548 2.710574 5.621708 0.000000 4.479097 3.650224 5.725084 4.904026 5.079460 2.995672 2.908948 1.031858 5.769347 2.874425 6.698004 2.914656 5.055765 4.084981 4.522538 4.447400 2.878136 3.034366 1.041232 1.028811 4.680678 4.139955 4.210188 2.547214 5.910788 2.554915 4.214821 3.833293 2.519392 0.000000 3.430854 2.908050 4.553693 2.788293 5.118486 4.580174 2.000512 4.169150 5.056647 4.890919 6.469068 3.454678 4.378545 4.059933 5.042028 5.817703 1.887339 3.202995 3.301154 3.319643 0.962368 0.976399 4.236272 4.892654 5.553962 2.927331 4.193461 4.974755 2.826559 3.816714 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5439,-1.5501,.0991;.7789,-.214,.484;1.7602,-2.2722,.1691;-.4005,-2.0886,1.0172;.432,-2.2583,-1.7864;.2038,.1553,-1.9461;-.27,1.6571,1.7518;-.8547,1.8422,-1.4325;3.0848,-.9692,.3656;1.0752,1.4062,-1.6701;4.4925,-.5846,-.1441;.8781,2.2568,.8862;-3.0283,-2.4866,-.7936;-1.7729,-1.7155,-1.2668;2.8312,1.2262,-.1193;2.9197,2.7314,-.521;-2.7383,.4468,.992;-3.1226,-.1974,-.3766;-2.2365,1.6612,-.4919;-.9335,2.498,.0464;-1.6768,-.0184,3.2478;-.9985,-.669,2.0106;.0143,-1.5667,-1.2647;.2763,1.11,-2.1492;3.7127,-.2299,.2921;.001,2.4571,1.2673;-2.7517,-1.6696,-1.2196;2.2949,2.0154,-.3692;-3.1365,.6522,.1253;-1.5013,2.3331,-.7955;-1.4412,.1412,2.3285; 0.5474486 0.4475431 0.3521622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 9.21373655e-01 -3.55768966e-01 1.50075128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000420668 0.003422550 0.006538597 -0.003846816 -0.000859735 -0.005582486 -0.002763217 -0.002134854 0.002548540 0.003419161 -0.001656566 -0.004014508 -0.000306735 -0.000558895 0.001506493 0.002030472 -0.002263579 0.001154144 0.003808969 -0.002639747 -0.000064852 0.001756418 -0.000142770 -0.001804981 0.004434118 -0.000210201 0.001011446 -0.001788670 -0.002285962 -0.000480943 -0.000361888 -0.000854249 0.002252252 0.001311960 -0.000725243 -0.000119768 0.001396537 -0.001473878 0.000995177 0.000433521 -0.002433109 0.000070603 0.000502781 -0.001361492 -0.001156284 -0.002240806 0.000011833 -0.000154597 0.001428694 -0.000403579 0.001110899 -0.000404338 -0.002520635 -0.001897402 -0.004881068 -0.004681052 -0.002087828 0.000909731 -0.000840368 0.000251241 0.001098562 -0.001500939 -0.001754647 0.001915608 -0.001342931 0.005394355 -0.000930571 0.003394001 0.000785328 -0.000425575 0.002465024 0.000633472 -0.002076192 0.001072851 -0.001462830 -0.004888013 0.002493312 -0.000584257 -0.000417951 0.003020425 -0.000333621 0.000926079 0.002731731 -0.000057195 0.003543391 0.004219339 0.000528761 -0.001416236 0.005562435 0.001214313 -0.002588594 0.002496281 -0.004439423 0.006538597 0.002383819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99433209748 -1012.99433291275 -0.000000815266 -1012.99433291438 -0.000000001635 -1012.99433292236 -0.000000007980 -1012.99433292273 -0.000000000368 -1012.99433292273 -0.000000000002 -1012.99433292 6 1.009879359386e+03 -4.642422896442e+03 1.499538839483e+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) PT36132.700S Wed Mar 13 09:33:41 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.906267 -0.425740 -0.387633 -0.379430 0.305153 0.340026 0.320441 0.443186 0.321193 0.333871 0.266144 0.362921 0.261871 0.374091 0.442926 0.307335 0.360534 0.423291 0.452412 0.421956 0.315617 0.289024 -0.875900 -0.602078 -0.591383 -0.602016 -0.628270 -0.790826 -0.682500 -0.635353 -0.647130 -0.00000 -24.64879 -24.64614 -24.64156 -19.17671 -19.15951 -19.15038 -19.14600 -19.13682 -19.13670 -19.13427 -19.13425 -19.13338 -6.85933 -1.20306 -1.16080 -1.15544 -1.08535 -1.04823 -1.04361 -1.03280 -1.03180 -1.02705 -1.02394 -1.01478 -1.01274 -0.58395 -0.58157 -0.57199 -0.57071 -0.56493 -0.55670 -0.55224 -0.54926 -0.54419 -0.54362 -0.53088 -0.50606 -0.50169 -0.45548 -0.44665 -0.44093 -0.43560 -0.42781 -0.41924 -0.41816 -0.40880 -0.40457 -0.40162 -0.39525 -0.38753 -0.38484 -0.37355 -0.36593 -0.35282 -0.35008 -0.33810 -0.33559 -0.33467 -0.33331 -0.33207 -0.32714 -0.02054 -0.00288 0.00495 0.02343 0.04081 0.04931 0.06522 0.07980 0.08225 0.09439 0.10050 0.10625 0.11075 0.12343 0.13080 0.13151 0.13614 0.14206 0.14844 0.15335 0.15634 0.16303 0.17485 0.17693 0.17908 0.18550 0.18808 0.19800 0.19960 0.20890 0.21010 0.21376 0.22257 0.22596 0.23027 0.23172 0.23400 0.24257 0.24916 0.25677 0.25951 0.26089 0.26383 0.27083 0.27893 0.28321 0.28602 0.28740 0.29356 0.29880 0.30373 0.30839 0.31299 0.32349 0.32556 0.32947 0.33715 0.35428 0.36453 0.37418 0.37736 0.40294 0.41447 0.42353 0.43474 0.43505 0.45027 0.46011 0.47407 0.48316 0.49476 0.49517 0.50433 0.50844 0.51780 0.53235 0.53640 0.54409 0.55797 0.57313 0.57492 0.57792 0.58353 0.58862 0.59436 0.59944 0.61635 0.63123 0.63167 0.63953 0.65433 0.65801 0.66427 0.67061 0.68692 0.80839 0.92771 0.93511 0.95000 0.95478 0.96243 0.98151 0.98517 0.99179 1.00173 1.00453 1.01060 1.01640 1.02536 1.03256 1.03864 1.04966 1.05527 1.06071 1.06571 1.07191 1.08289 1.08706 1.10148 1.11986 1.12798 1.13247 1.15161 1.16429 1.17752 1.23126 1.24205 1.25259 1.26480 1.27645 1.28311 1.29206 1.30612 1.31411 1.32113 1.32485 1.32884 1.34300 1.35351 1.36394 1.37207 1.37826 1.39370 1.40483 1.40791 1.41885 1.42380 1.43089 1.44420 1.45550 1.48021 1.48631 1.49353 1.51610 1.52603 1.53575 1.55105 1.55555 1.56503 1.57461 1.58260 1.59033 1.60246 1.61431 1.63220 1.63623 1.66141 1.66679 1.69210 1.70871 1.71470 1.72517 1.74306 1.75449 1.76256 1.78620 1.81284 1.81657 1.82369 1.85315 1.91182 1.96814 1.99555 2.03077 2.03343 2.04395 2.04940 2.07823 2.14275 2.16680 2.18354 2.18959 2.21079 2.22404 2.25231 2.27017 2.27356 2.31086 2.31887 2.34763 2.35291 2.37621 2.40853 2.43006 2.44479 2.45522 2.47385 2.50307 2.52468 2.55378 2.65091 2.65998 2.66260 2.68334 2.70757 2.70943 2.71885 2.72612 2.76988 2.78694 2.81562 2.84002 2.87179 2.94310 3.04397 3.06355 3.07323 3.10311 3.10668 3.11106 3.11980 3.12387 3.13077 3.13870 3.14359 3.14475 3.15309 3.15821 3.17206 3.19184 3.20539 3.29134 3.29309 3.29942 3.30539 3.31421 3.32059 3.33090 3.33396 3.35396 3.50160 3.52408 3.66321 3.67392 3.68667 3.69976 3.71419 3.72088 3.75567 3.78476 3.80731 3.81320 3.83135 3.84107 3.85225 3.87039 3.87834 3.88106 3.89300 3.89638 3.90372 3.90970 3.91476 3.92527 3.93049 3.93580 3.95803 3.98263 4.09786 4.22736 4.24286 4.35475 4.65953 4.67663 4.95756 4.97305 4.98713 4.99664 5.00322 5.00674 5.02790 5.11427 5.21861 5.31569 5.37030 5.38529 5.39132 5.39735 5.43374 5.43591 5.50932 5.56712 5.62242 5.63068 5.65195 5.65731 5.67786 5.68088 5.71937 5.74327 5.75371 6.34602 6.40125 6.41600 6.42767 6.46034 6.50205 6.58149 6.65086 6.68322 14.57164 49.86920 49.88314 49.88444 49.89549 49.90874 49.92919 49.94155 49.96385 49.96896 66.84189 66.85698 66.87958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943834 -0.440111 -0.372478 -0.396448 0.310358 0.362432 0.341746 0.449338 0.310482 0.343626 0.276576 0.356705 0.263365 0.388006 0.426132 0.308447 0.337576 0.413978 0.465351 0.434199 0.307596 0.300348 -0.886813 -0.625813 -0.611806 -0.604695 -0.653849 -0.763908 -0.671902 -0.644924 -0.667348 -0.00000 1.03449642e+00 -4.23780374e-01 2.69019802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6294 -1.0771 0.6838 2.9226 -71.9514 -81.6478 -78.7490 10.3489 -12.9878 2.6107 5.4980 -4.1984 -1.2996 10.3489 -12.9878 2.6107 103.1192 -17.0130 56.9060 13.7280 -11.6107 -2.8627 -10.8473 -19.3825 -24.1514 2.6005 -1643.0654 -1359.8848 -668.3547 81.1077 -132.3449 145.2848 7.4564 -91.0837 7.9230 -439.9316 -441.8424 -373.4255 -20.3647 -28.1953 -17.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9943329 6.066E-9 1.788E-5 10.2600296,-11.4050165,1.1449869,-1.2051927,-5.4663138,4.4989738 C01 [X(B1F3H18O9)] -0.4560733 -0.8731028 0.5931551 -0.000008351 0.000065182 0.000073710 -0.000016109 -0.000002347 -0.000028785 0.000001148 -0.000004578 -0.000011667 0.000041404 -0.000015662 -0.000009279 0.000014794 -0.000007143 0.000000896 -0.000015549 0.000019228 -0.000012216 0.000002675 -0.000007744 0.000000515 -0.000007856 -0.000007154 0.000015984 0.000000597 0.000014648 0.000029298 0.000018110 -0.000006671 -0.000011250 0.000004766 -0.000005907 -0.000001308 0.000015238 0.000000265 0.000024465 0.000000552 0.000010664 -0.000000620 -0.000021772 0.000000692 0.000014044 0.000003302 -0.000006512 0.000008681 0.000003255 -0.000001594 -0.000005133 -0.000003618 0.000031578 0.000007983 -0.000004192 0.000006724 0.000011505 0.000030729 -0.000007056 0.000007341 -0.000008251 -0.000019401 -0.000008015 -0.000008799 -0.000009469 0.000009094 -0.000038139 0.000011193 -0.000009331 -0.000000794 -0.000046656 -0.000025606 0.000005286 0.000002873 0.000006086 -0.000009545 0.000000428 -0.000025533 -0.000009943 0.000009433 -0.000018198 0.000000848 -0.000009391 -0.000005294 -0.000008502 0.000004170 -0.000009420 -0.000010055 -0.000011813 -0.000007314 -0.000007103 0.000014823 -0.000008297 0.000035874 -0.000022802 -0.000012334 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5783,-.8938,1.166;-.3995,-.82,.1527;.1477,-1.8079,2.1584;1.7766,-1.3594,.5562;.8211,.3921,2.7012;-.5933,1.5201,1.0794;-.6248,-.6226,-2.3209;-.8115,2.2513,-.8305;-1.6522,-2.1279,1.7719;-2.0085,1.3388,.4755;-3.0324,-2.268,2.4536;-2.0064,-.2751,-1.6906;3.7093,1.207,.7;2.1989,1.2547,1.0328;-2.958,-.8105,.4763;-4.0601,.0197,-.2522;1.8801,.7344,-2.1823;2.3667,1.7673,-1.1185;.486,2.1129,-1.8907;-.9424,1.3609,-2.1771;1.7449,-1.74,-2.7217;1.463,-1.3308,-1.2496;.7687,.4376,1.742;-1.2964,1.9978,.5942;-2.6103,-2.1027,1.6059;-1.4206,-.0759,-2.4468;2.9075,1.7109,.5308;-3.107,-.0604,-.1465;1.9076,1.6903,-1.9885;-.5451,2.243,-1.8274;1.3204,-1.0681,-2.1791; Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF99 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5783,-.8938,1.166;-.3995,-.82,.1527;.1477,-1.8079,2.1584;1.7766,-1.3594,.5562;.8211,.3921,2.7012;-.5933,1.5201,1.0794;-.6248,-.6226,-2.3209;-.8115,2.2513,-.8305;-1.6522,-2.1279,1.7719;-2.0085,1.3388,.4755;-3.0324,-2.268,2.4536;-2.0064,-.2751,-1.6906;3.7093,1.207,.7;2.1989,1.2547,1.0328;-2.958,-.8105,.4763;-4.0601,.0197,-.2522;1.8801,.7344,-2.1823;2.3667,1.7673,-1.1185;.486,2.1129,-1.8907;-.9424,1.3609,-2.1771;1.7449,-1.74,-2.7217;1.463,-1.3308,-1.2496;.7687,.4376,1.742;-1.2964,1.9978,.5942;-2.6103,-2.1027,1.6059;-1.4206,-.0759,-2.4468;2.9075,1.7109,.5308;-3.107,-.0604,-.1465;1.9076,1.6903,-1.9885;-.5451,2.243,-1.8274;1.3204,-1.0681,-2.1791; Optimization 9-agua-BF3/ CONF99 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF99/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 3 4 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 9 22 23 23 24 26 24 30 25 24 28 25 26 28 27 23 27 25 28 28 29 31 27 29 29 30 26 30 31 31 1.4101 1.4162 1.4229 1.4631 1.8685 1.833 0.9618 1.8616 0.9788 0.9738 1.5261 1.0319 0.9727 0.9775 1.8845 0.9614 0.977 1.9083 0.962 1.7933 0.981 1.7511 0.9863 0.9623 0.9757 1.8873 1.7366 0.9868 1.4863 1.0412 1.538 1.0288 0.9624 0.9764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 24 26 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 12 12 15 17 17 18 8 8 19 17 17 21 1 1 1 1 1 1 3 4 9 10 12 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 22 25 28 28 31 5 6 14 6 14 14 8 10 10 11 15 15 12 20 20 14 18 18 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 109.0568 107.0442 108.9953 110.191 110.5549 110.9081 104.9785 105.8458 168.4315 164.8614 161.6309 165.2394 110.8915 107.0866 111.2684 114.9851 111.8731 100.2412 108.3962 104.7382 103.3048 106.113 108.9542 127.4826 105.9895 104.3421 103.9582 105.5686 116.3361 106.0305 90.8277 105.5574 123.4902 109.7711 119.4552 106.3945 105.3536 105.3463 111.3915 108.3866 103.628 104.7455 122.3462 102.4351 106.5229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 24 23 25 29 27 29 26 23 24 23 25 29 27 29 26 6 8 14 15 17 18 19 20 6 8 14 15 17 18 19 20 24 30 27 28 31 29 30 30 24 30 27 28 31 29 30 30 7 2 7 1 5 2 1 1 7 2 7 1 5 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.3346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0756 172.6016 177.0622 165.6169 168.5361 173.7988 168.7223 180.3858 173.704 176.9059 181.0952 167.0508 178.5794 187.045 180.347 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 D66 D67 D68 D69 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 14 14 1 1 5 5 6 6 6 6 10 10 3 3 28 28 24 24 24 28 28 26 26 26 9 9 9 11 11 11 7 7 12 12 13 13 14 14 17 17 18 18 18 18 19 19 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 10 10 10 10 10 12 12 12 12 12 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 22 22 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 9 22 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 25 25 24 24 28 28 28 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 31 31 31 9 9 9 22 22 22 5 6 14 5 6 14 5 6 14 25 31 8 10 8 10 8 10 13 18 13 18 13 18 19 20 19 20 11 15 6 8 12 15 16 7 20 10 15 16 10 12 16 10 12 16 8 19 8 19 17 19 17 19 8 20 8 20 21 22 21 22 17 21 -12.3317 -129.554 107.4904 9.3931 127.8572 -109.3942 136.5139 10.3351 -98.2822 16.6548 -109.5241 141.8587 -105.8827 127.9384 19.3211 -62.2919 74.1018 -75.615 31.5264 160.8308 -92.0277 39.4681 146.6095 -62.3028 60.6984 63.6683 -173.3304 -173.9918 -50.9906 -19.2648 89.3076 -128.2045 -19.632 -89.4545 50.8032 -84.1841 29.2398 -5.3099 105.495 -132.1264 123.8032 14.1246 -34.6763 -141.5479 95.2597 -42.2679 53.5206 -174.9555 86.0593 -178.1523 -46.6284 -93.5681 17.5314 15.6343 126.7338 50.6297 160.8038 -64.2734 45.9007 97.998 -9.9172 -14.0802 -121.9954 -105.3675 15.1731 141.2886 -98.1708 13.0604 142.6214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00030 0.00031 0.00039 0.00063 0.00116 0.00212 0.00276 0.00301 0.00381 0.00428 0.00449 0.00498 0.00505 0.00587 0.00634 0.00652 0.00749 0.00849 0.00887 0.00910 0.00966 0.01038 0.01071 0.01154 0.01178 0.01265 0.01326 0.01435 0.01553 0.01606 0.01708 0.01811 0.01854 0.01923 0.01969 0.02104 0.02194 0.02391 0.02475 0.02588 0.02700 0.02836 0.03371 0.03479 0.03670 0.03885 0.04257 0.04552 0.05026 0.05565 0.05793 0.05977 0.06139 0.06304 0.06390 0.06603 0.06928 0.07336 0.08177 0.08589 0.11167 0.11713 0.14887 0.17222 0.23899 0.24995 0.25885 0.30244 0.32583 0.34189 0.38104 0.41806 0.43927 0.44970 0.45510 0.45789 0.47406 0.47572 0.47936 0.48649 0.49958 0.53911 0.53927 0.53974 0.54036 0.54282 Angle between quadratic step and forces= 78.96 degrees. 1 2 3 0.00194361 0.00001485 0.00000000 0.00001755 0.00000267 0.00000267 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 D66 D67 D68 D69 2.66471 2.67632 2.68894 2.76491 3.53086 3.46386 1.81754 3.51795 1.84968 1.84015 2.88396 1.94993 1.83821 1.84718 3.56120 1.81671 1.84636 3.60617 1.81786 3.38891 1.85380 3.30916 1.86389 1.81848 1.84383 3.56655 3.28165 1.86474 2.80870 1.96764 2.90649 1.94417 1.81861 1.84513 1.90340 1.86827 1.90233 1.92320 1.92955 1.93571 1.83222 1.84736 2.93968 2.87737 2.82099 2.88397 1.93542 1.86901 1.94200 2.00687 1.95255 1.74954 1.89187 1.82803 1.80301 1.85202 1.90161 2.22499 1.84987 1.82111 1.81441 1.84252 2.03045 1.85058 1.58524 1.84232 2.15531 1.91587 2.08489 1.85693 1.83877 1.83864 1.94415 1.89170 1.80865 1.82815 2.13534 1.78783 1.85918 2.97290 2.98583 3.01247 3.09032 2.89056 2.94151 3.03336 2.94476 3.14833 3.03171 3.08759 3.16071 2.91559 3.11680 3.26455 3.14765 -0.21523 -2.26114 1.87606 0.16394 2.23153 -1.90929 2.38262 0.18038 -1.71535 0.29068 -1.91156 2.47590 -1.84800 2.23295 0.33722 -1.08720 1.29332 -1.31973 0.55024 2.80703 -1.60619 0.68885 2.55882 -1.08739 1.05939 1.11122 -3.02519 -3.03673 -0.88995 -0.33623 1.55871 -2.23759 -0.34264 -1.56128 0.88668 -1.46929 0.51033 -0.09268 1.84124 -2.30604 2.16077 0.24652 -0.60522 -2.47048 1.66260 -0.73771 0.93411 -3.05355 1.50202 -3.10934 -0.81382 -1.63307 0.30598 0.27287 2.21192 0.88365 2.80655 -1.12178 0.80112 1.71039 -0.17309 -0.24575 -2.12922 -1.83901 0.26482 2.46595 -1.71340 0.22795 2.48921 0.00003 -0.00000 0.00003 -0.00005 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -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 0.00002 -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 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00011 0.00005 -0.00035 -0.00246 0.00211 0.00000 0.00291 -0.00017 0.00002 0.00045 -0.00010 0.00007 0.00001 -0.00009 -0.00002 0.00006 -0.00119 -0.00003 -0.00161 0.00010 -0.00077 0.00003 -0.00001 -0.00011 0.00206 -0.00132 0.00009 -0.00094 0.00027 -0.00023 0.00009 -0.00001 -0.00007 0.00001 -0.00016 -0.00008 -0.00012 0.00005 0.00028 0.00130 -0.00156 0.00246 0.00065 -0.00004 0.00053 0.00002 -0.00044 0.00068 0.00170 -0.00023 -0.00184 0.00035 -0.00012 -0.00071 0.00019 0.00069 0.00132 -0.00002 0.00015 -0.00066 0.00031 0.00054 0.00067 0.00022 0.00034 -0.00001 -0.00031 -0.00034 0.00012 0.00033 0.00039 -0.00067 -0.00014 0.00027 -0.00009 0.00170 -0.00083 -0.00015 -0.00127 0.00028 -0.00008 -0.00067 0.00028 0.00092 0.00021 0.00017 -0.00079 0.00008 -0.00039 -0.00063 -0.00101 -0.00103 -0.00033 -0.00018 -0.00004 0.00022 -0.00010 -0.00172 -0.00187 -0.00169 0.00224 0.00039 0.00245 0.00224 0.00040 0.00246 0.00216 0.00032 0.00238 0.01528 0.01364 0.00095 -0.00012 0.00040 -0.00067 0.00081 -0.00026 -0.00506 -0.00375 -0.00459 -0.00327 -0.00388 -0.00257 0.00118 0.00121 0.00143 0.00147 -0.01941 -0.01685 -0.00547 -0.00541 0.00518 0.00496 0.00544 0.00548 0.00559 -0.00553 -0.00594 -0.00555 0.00399 0.00410 0.00347 0.00661 0.00672 0.00609 -0.00132 -0.00138 -0.00147 -0.00154 0.00324 0.00387 0.00175 0.00237 0.00030 -0.00000 -0.00007 -0.00037 0.00121 0.00130 0.00184 0.00194 -0.01411 -0.01267 0.00016 0.00011 0.00005 -0.00035 -0.00247 0.00211 0.00000 0.00291 -0.00017 0.00002 0.00045 -0.00010 0.00006 0.00001 -0.00009 -0.00002 0.00006 -0.00119 -0.00003 -0.00161 0.00010 -0.00077 0.00003 -0.00001 -0.00011 0.00206 -0.00132 0.00010 -0.00094 0.00027 -0.00023 0.00009 -0.00001 -0.00007 0.00001 -0.00016 -0.00008 -0.00012 0.00006 0.00028 0.00128 -0.00156 0.00245 0.00065 -0.00005 0.00052 0.00002 -0.00044 0.00068 0.00170 -0.00023 -0.00184 0.00035 -0.00011 -0.00071 0.00019 0.00068 0.00132 -0.00002 0.00015 -0.00066 0.00031 0.00054 0.00067 0.00022 0.00034 -0.00001 -0.00032 -0.00034 0.00012 0.00033 0.00039 -0.00067 -0.00014 0.00027 -0.00009 0.00170 -0.00084 -0.00015 -0.00127 0.00028 -0.00009 -0.00067 0.00027 0.00092 0.00022 0.00017 -0.00079 0.00008 -0.00039 -0.00063 -0.00101 -0.00103 -0.00033 -0.00018 -0.00004 0.00022 -0.00010 -0.00172 -0.00186 -0.00168 0.00224 0.00039 0.00245 0.00224 0.00040 0.00246 0.00216 0.00032 0.00238 0.01528 0.01364 0.00095 -0.00012 0.00040 -0.00067 0.00081 -0.00026 -0.00506 -0.00375 -0.00459 -0.00327 -0.00388 -0.00257 0.00118 0.00121 0.00143 0.00147 -0.01941 -0.01685 -0.00548 -0.00541 0.00518 0.00495 0.00544 0.00548 0.00559 -0.00553 -0.00594 -0.00555 0.00400 0.00410 0.00347 0.00661 0.00672 0.00609 -0.00132 -0.00138 -0.00147 -0.00154 0.00324 0.00387 0.00175 0.00237 0.00030 -0.00000 -0.00007 -0.00037 0.00121 0.00130 0.00184 0.00194 -0.01411 -0.01267 2.66487 2.67644 2.68899 2.76456 3.52839 3.46597 1.81754 3.52086 1.84951 1.84017 2.88441 1.94983 1.83828 1.84718 3.56111 1.81669 1.84641 3.60498 1.81784 3.38730 1.85390 3.30839 1.86392 1.81847 1.84372 3.56861 3.28033 1.86483 2.80776 1.96791 2.90626 1.94426 1.81860 1.84505 1.90341 1.86812 1.90224 1.92307 1.92960 1.93600 1.83350 1.84580 2.94213 2.87803 2.82095 2.88449 1.93544 1.86857 1.94268 2.00857 1.95233 1.74770 1.89222 1.82791 1.80229 1.85221 1.90229 2.22631 1.84984 1.82126 1.81375 1.84283 2.03099 1.85126 1.58546 1.84266 2.15530 1.91555 2.08455 1.85705 1.83909 1.83903 1.94348 1.89156 1.80892 1.82807 2.13704 1.78699 1.85903 2.97163 2.98611 3.01238 3.08964 2.89084 2.94243 3.03358 2.94493 3.14754 3.03179 3.08720 3.16008 2.91458 3.11577 3.26422 3.14747 -0.21526 -2.26093 1.87597 0.16222 2.22967 -1.91097 2.38485 0.18077 -1.71290 0.29293 -1.91115 2.47836 -1.84584 2.23327 0.33960 -1.07192 1.30696 -1.31879 0.55012 2.80743 -1.60686 0.68966 2.55856 -1.09245 1.05564 1.10663 -3.02846 -3.04061 -0.89252 -0.33506 1.55992 -2.23616 -0.34118 -1.58069 0.86983 -1.47477 0.50492 -0.08750 1.84619 -2.30061 2.16626 0.25211 -0.61075 -2.47641 1.65705 -0.73372 0.93821 -3.05008 1.50863 -3.10263 -0.80773 -1.63439 0.30460 0.27140 2.21038 0.88690 2.81042 -1.12003 0.80349 1.71069 -0.17309 -0.24581 -2.12960 -1.83780 0.26612 2.46780 -1.71147 0.21384 2.47654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.010427 0.001954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.477225e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.0456076669 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) -0.0352430175 0.000000 1.410102 0.000000 1.416250 2.301794 0.000000 1.422927 2.278013 2.328431 0.000000 2.017285 3.074776 2.363938 2.929537 0.000000 2.684576 2.524353 3.576172 3.765843 2.429657 0.000000 3.698579 2.491662 4.697415 3.819285 5.323733 4.019218 0.000000 3.976113 3.251065 5.131373 4.653880 4.312239 2.056686 3.242782 0.000000 2.620062 2.429302 1.868450 3.718190 3.651099 3.861150 4.480273 5.163003 0.000000 3.486051 2.711702 4.169283 4.649049 3.722427 1.549305 3.685360 1.992771 3.718247 0.000000 4.072276 3.784598 3.226765 5.249065 4.689016 4.710404 5.594695 6.011852 1.545806 4.239155 0.000000 3.901748 2.505328 4.669515 4.531537 5.265763 3.590627 1.557883 2.924111 3.943028 2.701275 4.711598 0.000000 3.799212 4.614190 4.888947 3.215981 3.607080 4.330565 5.590797 4.885742 6.404332 5.723676 7.784718 6.370291 0.000000 2.694503 3.439607 3.854099 2.690557 2.329438 2.805135 4.769131 3.678011 5.178670 4.244959 6.464912 5.238500 1.547346 0.000000 3.603866 2.578877 3.670082 4.766989 4.547319 3.374553 3.647458 3.961087 2.262579 2.349736 2.457548 2.426486 6.969458 5.582889 0.000000 4.935612 3.777402 5.182341 6.051655 5.717284 4.005397 4.061261 3.983440 3.808866 2.545329 3.689351 2.524611 7.917042 6.507804 1.560338 0.000000 3.944253 3.614552 5.320353 3.448774 5.008784 4.168127 2.852141 3.372396 6.025379 4.748703 7.391823 4.045428 3.446298 3.272511 5.732549 6.286627 0.000000 3.936897 3.995273 5.333318 3.595739 4.344020 3.694967 4.013274 3.227685 6.299055 4.676145 7.628523 4.860328 2.328797 2.217858 6.127079 6.716249 1.560640 0.000000 4.288620 3.682576 5.646431 4.439556 4.915229 3.215200 2.983557 1.681276 5.997532 3.524282 7.102437 3.457527 4.233414 3.495344 5.100021 5.266200 1.982096 2.062207 0.000000 4.309623 3.237135 5.479632 4.718485 5.277043 3.279043 2.013900 1.619704 5.316970 2.858937 6.243466 2.011264 5.471734 4.492546 3.977231 3.901781 2.891199 3.498026 1.639490 0.000000 4.146249 3.702298 5.135251 3.300038 5.899796 5.526593 2.650342 5.103169 5.646513 5.812820 7.062972 4.157056 4.924585 4.823952 5.762673 6.549263 2.536095 3.906216 4.137623 4.139278 0.000000 2.609394 2.386728 3.684014 1.832996 4.357711 4.216649 2.451150 4.263912 4.412397 4.706830 5.899263 3.653217 3.909865 3.526426 4.774416 5.772672 2.304134 3.229944 3.636579 3.727184 1.553699 0.000000 1.463128 2.339275 2.366769 2.377272 0.961799 1.861617 4.424106 3.521938 3.527475 3.182538 4.719687 4.471207 3.213227 1.793333 4.128928 5.241034 4.089403 3.536068 4.010312 4.374885 5.061553 3.543859 0.000000 3.493283 2.989901 4.360733 4.551473 3.391447 0.978807 3.976877 1.526126 4.305240 0.977484 4.966779 3.300103 5.068862 3.600247 3.265249 3.502479 4.403984 4.050215 3.060181 2.865507 5.849422 4.700412 2.831288 0.000000 3.438257 2.940138 2.828166 4.571550 4.381531 4.179723 4.642493 5.303664 0.972741 3.672005 0.961362 3.817274 7.191079 5.893101 1.751133 3.171594 6.524006 6.867991 6.291569 5.393434 6.150366 5.034019 4.229549 4.423132 0.000000 4.209160 2.890270 5.164037 4.570292 5.634408 3.957960 0.973763 2.898130 4.697023 3.299505 5.605137 0.977050 6.153361 5.194126 3.383465 3.433972 3.408966 4.416508 2.955494 1.538046 3.586838 3.365081 4.754200 3.682810 4.684810 0.000000 3.551594 4.181549 4.759022 3.272123 3.286897 3.548640 5.104359 3.997035 6.088314 4.930374 7.403550 5.746795 0.961971 0.980988 6.384776 7.212562 3.061076 1.736573 3.448034 4.719905 4.882550 3.809018 2.768205 4.214171 6.793068 5.549007 0.000000 3.999798 2.827859 4.354234 5.102021 4.872796 3.212407 3.347473 3.328813 3.173561 1.884508 3.411738 1.908301 6.984575 5.592197 0.986330 0.962298 5.444884 5.852022 4.546935 3.290686 5.743971 4.869886 4.339949 2.839568 2.736530 2.852235 6.306395 0.000000 4.289033 4.026052 5.703637 3.974073 4.985969 3.961714 3.445651 3.008197 6.433580 4.640106 7.733336 4.389842 3.272262 3.066436 6.000290 6.435741 0.975713 0.986775 1.486299 2.875180 3.511511 3.141767 4.096679 4.126788 6.907774 3.795548 2.710574 5.621708 0.000000 4.479097 3.650224 5.725084 4.904026 5.079460 2.995672 2.908948 1.031858 5.769347 2.874425 6.698004 2.914656 5.055765 4.084981 4.522538 4.447400 2.878136 3.034366 1.041232 1.028811 4.680678 4.139955 4.210188 2.547214 5.910788 2.554915 4.214821 3.833293 2.519392 0.000000 3.430854 2.908050 4.553693 2.788293 5.118486 4.580174 2.000512 4.169150 5.056647 4.890919 6.469068 3.454678 4.378545 4.059933 5.042028 5.817703 1.887339 3.202995 3.301154 3.319643 0.962368 0.976399 4.236272 4.892654 5.553962 2.927331 4.193461 4.974755 2.826559 3.816714 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5439,-1.5501,.0991;.7789,-.214,.484;1.7602,-2.2722,.1691;-.4005,-2.0886,1.0172;.432,-2.2583,-1.7864;.2038,.1553,-1.9461;-.27,1.6571,1.7518;-.8547,1.8422,-1.4325;3.0848,-.9692,.3656;1.0752,1.4062,-1.6701;4.4925,-.5846,-.1441;.8781,2.2568,.8862;-3.0283,-2.4866,-.7936;-1.7729,-1.7155,-1.2668;2.8312,1.2262,-.1193;2.9197,2.7314,-.521;-2.7383,.4468,.992;-3.1226,-.1974,-.3766;-2.2365,1.6612,-.4919;-.9335,2.498,.0464;-1.6768,-.0184,3.2478;-.9985,-.669,2.0106;.0143,-1.5667,-1.2647;.2763,1.11,-2.1492;3.7127,-.2299,.2921;.001,2.4571,1.2673;-2.7517,-1.6696,-1.2196;2.2949,2.0154,-.3692;-3.1365,.6522,.1253;-1.5013,2.3331,-.7955;-1.4412,.1412,2.3285; 0.5474486 0.4475431 0.3521622 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= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99433292273 -1012.99433292 1 1.009879355878e+03 -4.642422882454e+03 1.499538829004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.19% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.47D+01 9.44D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.88D+00 1.93D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.54D-02 1.49D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.10D-04 1.16D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.59D-07 3.58D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.56D-10 8.72D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.16D-13 2.71D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.11D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.888 1.817 92.735 -1.716 1.179 87.087 112.958 1.379 111.774 -3.065 0.628 106.340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10094.400S Wed Mar 13 09:55:22 2024 -24.64879 -24.64613 -24.64156 -19.17671 -19.15951 -19.15038 -19.14600 -19.13682 -19.13670 -19.13427 -19.13425 -19.13338 -6.85933 -1.20306 -1.16080 -1.15544 -1.08535 -1.04823 -1.04361 -1.03280 -1.03180 -1.02705 -1.02394 -1.01478 -1.01274 -0.58395 -0.58157 -0.57199 -0.57071 -0.56493 -0.55670 -0.55224 -0.54926 -0.54419 -0.54362 -0.53088 -0.50606 -0.50169 -0.45548 -0.44665 -0.44093 -0.43560 -0.42781 -0.41924 -0.41815 -0.40880 -0.40457 -0.40162 -0.39525 -0.38753 -0.38484 -0.37355 -0.36593 -0.35282 -0.35008 -0.33810 -0.33559 -0.33467 -0.33331 -0.33207 -0.32714 -0.02054 -0.00288 0.00495 0.02343 0.04081 0.04931 0.06522 0.07980 0.08225 0.09439 0.10050 0.10625 0.11075 0.12343 0.13080 0.13151 0.13614 0.14206 0.14844 0.15335 0.15634 0.16303 0.17485 0.17693 0.17908 0.18550 0.18808 0.19800 0.19960 0.20890 0.21010 0.21376 0.22257 0.22596 0.23027 0.23172 0.23400 0.24257 0.24916 0.25677 0.25951 0.26089 0.26383 0.27083 0.27893 0.28321 0.28602 0.28740 0.29356 0.29880 0.30373 0.30839 0.31299 0.32349 0.32556 0.32947 0.33715 0.35428 0.36453 0.37418 0.37736 0.40294 0.41447 0.42353 0.43474 0.43505 0.45027 0.46011 0.47407 0.48316 0.49476 0.49517 0.50433 0.50844 0.51780 0.53235 0.53640 0.54409 0.55797 0.57313 0.57492 0.57792 0.58353 0.58862 0.59436 0.59944 0.61635 0.63123 0.63167 0.63953 0.65433 0.65801 0.66427 0.67061 0.68692 0.80839 0.92771 0.93511 0.95000 0.95478 0.96243 0.98151 0.98517 0.99179 1.00173 1.00453 1.01060 1.01640 1.02536 1.03256 1.03864 1.04966 1.05527 1.06071 1.06571 1.07191 1.08289 1.08706 1.10148 1.11986 1.12798 1.13247 1.15161 1.16429 1.17752 1.23126 1.24205 1.25259 1.26480 1.27645 1.28311 1.29206 1.30612 1.31411 1.32113 1.32485 1.32884 1.34300 1.35351 1.36394 1.37207 1.37826 1.39370 1.40483 1.40791 1.41885 1.42380 1.43089 1.44420 1.45550 1.48021 1.48631 1.49353 1.51610 1.52603 1.53575 1.55105 1.55555 1.56503 1.57461 1.58260 1.59033 1.60246 1.61431 1.63220 1.63623 1.66141 1.66679 1.69210 1.70871 1.71470 1.72517 1.74306 1.75449 1.76256 1.78620 1.81284 1.81657 1.82369 1.85315 1.91182 1.96814 1.99555 2.03077 2.03343 2.04395 2.04940 2.07823 2.14275 2.16680 2.18354 2.18959 2.21079 2.22404 2.25231 2.27017 2.27356 2.31086 2.31887 2.34763 2.35291 2.37621 2.40853 2.43006 2.44479 2.45522 2.47385 2.50307 2.52468 2.55378 2.65091 2.65998 2.66260 2.68334 2.70757 2.70943 2.71885 2.72612 2.76988 2.78694 2.81562 2.84002 2.87179 2.94310 3.04397 3.06355 3.07323 3.10311 3.10668 3.11106 3.11980 3.12387 3.13077 3.13870 3.14359 3.14475 3.15309 3.15821 3.17206 3.19184 3.20539 3.29134 3.29309 3.29942 3.30539 3.31421 3.32059 3.33090 3.33396 3.35396 3.50160 3.52408 3.66321 3.67392 3.68667 3.69976 3.71419 3.72088 3.75567 3.78476 3.80731 3.81320 3.83135 3.84107 3.85225 3.87039 3.87834 3.88106 3.89300 3.89638 3.90372 3.90970 3.91476 3.92527 3.93049 3.93580 3.95803 3.98263 4.09786 4.22736 4.24286 4.35475 4.65953 4.67663 4.95756 4.97305 4.98713 4.99664 5.00322 5.00674 5.02790 5.11427 5.21861 5.31569 5.37030 5.38529 5.39132 5.39735 5.43374 5.43591 5.50932 5.56712 5.62242 5.63068 5.65195 5.65731 5.67786 5.68088 5.71937 5.74327 5.75371 6.34602 6.40125 6.41600 6.42767 6.46034 6.50205 6.58149 6.65086 6.68322 14.57164 49.86920 49.88314 49.88444 49.89549 49.90874 49.92919 49.94155 49.96385 49.96896 66.84189 66.85698 66.87958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943835 -0.440112 -0.372478 -0.396448 0.310358 0.362432 0.341746 0.449338 0.310482 0.343626 0.276576 0.356705 0.263365 0.388006 0.426133 0.308447 0.337576 0.413978 0.465351 0.434199 0.307595 0.300348 -0.886814 -0.625813 -0.611806 -0.604695 -0.653849 -0.763909 -0.671902 -0.644924 -0.667348 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.943835 -0.440112 -0.372478 -0.396448 -0.576456 0.080245 -0.024748 0.093756 -0.002477 -0.029329 0.079652 0.703964 -0.059405 -0.00000 1.03449640e+00 -4.23780454e-01 2.69019592e-01 9.88877798e+01 1.81723648e+00 9.27346377e+01 -1.71635123e+00 1.17862939e+00 8.70868878e+01 -5.2801 -2.9918 -0.0010 0.0002 0.0012 4.6932 37.0620 47.2865 58.7753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0501 47.2844 58.7728 68.0201 73.1006 83.8681 95.0591 98.1239 101.8220 111.1340 128.1606 150.2594 153.1724 162.9719 173.3309 179.2380 193.4647 200.4541 209.6104 218.9846 250.6978 275.7545 280.1569 309.4328 321.0985 337.2712 348.2376 357.0410 366.2047 366.5287 390.3994 397.3262 409.4874 447.0743 476.4452 489.9847 508.8868 517.8839 546.5425 604.2090 606.0893 663.9007 675.0764 698.3553 703.4030 739.6157 764.3176 796.4583 806.2028 838.7032 844.7634 920.8312 946.2441 985.0448 1017.3166 1028.6384 1051.7494 1090.2972 1174.6043 1431.0164 1636.4312 1639.6301 1655.7748 1660.9427 1678.6079 1711.8983 1719.1366 1816.3539 1858.8469 2409.8931 2550.5832 2820.4772 3391.8017 3409.0159 3505.5255 3557.0385 3579.2489 3596.4407 3611.2153 3631.3363 3680.5269 3686.9735 3871.2513 3874.2691 3878.5235 3879.3183 3892.1800 5.9025 4.7086 7.6107 7.1193 6.2495 7.3611 8.6356 7.9742 6.8823 6.6484 6.3252 5.1191 5.7982 4.1150 5.7904 4.6039 3.0625 2.9311 2.4694 4.0024 5.7088 4.1021 1.2678 3.2541 1.2476 4.4305 1.1699 1.6106 2.6804 3.5512 5.0348 1.1806 1.3081 1.1532 1.2077 4.2771 5.4101 7.3639 1.0943 1.1125 1.0823 1.0801 1.0293 1.0314 1.0752 2.1121 1.9134 1.0619 1.0820 1.0728 1.1087 1.3421 1.0772 1.4382 1.8142 2.0179 6.7757 1.0410 2.0048 1.1014 1.0797 1.0840 1.0759 1.0724 1.0730 1.0695 1.0673 1.0337 1.0467 1.1127 1.1115 1.0308 1.0656 1.0643 1.0617 1.0506 1.0699 1.0619 1.0606 1.0681 1.0569 1.0743 1.0656 1.0670 1.0689 1.0685 1.0714 0.0048 0.0062 0.0155 0.0194 0.0197 0.0305 0.0460 0.0452 0.0420 0.0484 0.0612 0.0681 0.0802 0.0644 0.1025 0.0871 0.0675 0.0694 0.0639 0.1131 0.2114 0.1838 0.0586 0.1836 0.0758 0.2969 0.0836 0.1210 0.2118 0.2811 0.4521 0.1098 0.1292 0.1358 0.1615 0.6050 0.8255 1.1636 0.1926 0.2393 0.2342 0.2805 0.2764 0.2964 0.3134 0.6807 0.6586 0.3969 0.4143 0.4446 0.4661 0.6705 0.5683 0.8222 1.1062 1.2580 4.4160 0.7291 1.6297 1.3288 1.7035 1.7170 1.7379 1.7431 1.7814 1.8466 1.8585 2.0093 2.1308 3.8073 4.2601 4.8314 7.2228 7.2871 7.6871 7.8321 8.0756 8.0928 8.1493 8.2983 8.4352 8.6042 9.4086 9.4357 9.4741 9.4743 9.5628 4.2277 5.0104 3.2370 0.8462 2.6791 2.2759 3.4599 3.1897 0.6654 1.9440 0.8082 1.2520 4.8079 2.4603 8.8311 17.6163 13.4407 17.0870 46.2333 44.9600 50.5695 17.6534 92.7431 31.9464 33.5209 8.6081 67.2246 11.9254 46.8637 70.3330 37.1293 63.0680 62.1606 59.2063 72.2937 5.3581 21.0504 20.6417 22.4851 66.5924 68.8946 105.7113 33.3727 97.5904 212.7945 81.9864 37.4990 39.0450 63.8108 144.1152 46.6901 148.4992 254.2708 145.4892 430.6309 181.4835 410.0456 35.7290 283.4894 414.4351 77.7808 88.2443 11.0674 63.7962 75.6680 17.0575 48.7393 34.9610 122.1576 2494.2509 1659.6302 986.6778 626.0335 915.2469 761.5723 290.4641 351.9503 669.6502 169.3064 630.9104 324.6130 728.5796 70.8578 66.6321 69.2938 104.9984 99.9416 -0.04 0.00 -0.12 -0.07 0.02 -0.14 -0.01 0.04 -0.13 0.01 -0.01 -0.08 -0.08 -0.04 -0.10 -0.01 -0.01 -0.09 0.07 0.05 -0.01 0.02 -0.02 -0.02 -0.08 0.05 0.20 0.01 -0.05 -0.04 0.07 0.08 0.64 0.04 0.06 -0.04 -0.00 -0.04 0.23 -0.08 -0.05 0.02 -0.00 0.01 0.10 0.03 -0.03 -0.04 0.10 -0.00 0.07 0.02 -0.03 0.10 0.05 -0.04 0.02 0.04 -0.00 -0.02 0.17 -0.01 0.04 0.12 0.02 0.00 -0.07 -0.03 -0.10 0.01 -0.01 -0.06 -0.07 0.06 0.40 0.04 0.04 -0.03 -0.08 -0.07 0.13 0.02 -0.01 -0.02 0.07 -0.02 0.08 0.03 -0.03 -0.01 0.14 0.02 0.04 -0.01 0.03 -0.04 0.03 -0.00 0.03 -0.03 -0.01 -0.06 -0.03 0.01 -0.06 -0.03 0.10 -0.06 0.09 0.08 0.01 -0.08 0.00 -0.01 0.07 0.05 -0.04 0.02 -0.05 -0.08 0.08 0.07 0.06 -0.02 -0.05 -0.18 -0.04 -0.00 0.05 0.22 -0.10 0.69 -0.02 -0.07 0.15 0.02 -0.01 0.08 0.05 0.02 0.19 -0.06 0.07 -0.08 -0.02 -0.02 -0.02 0.02 0.02 -0.10 -0.01 0.02 -0.03 -0.07 -0.00 -0.06 -0.06 0.02 -0.07 -0.01 0.10 -0.04 0.11 0.08 0.02 0.02 -0.06 -0.09 -0.05 0.00 0.00 -0.02 -0.22 0.30 0.04 0.02 0.13 -0.01 0.03 -0.10 0.03 0.03 -0.06 -0.07 0.01 -0.06 0.10 -0.07 0.02 0.11 -0.08 0.04 0.13 -0.04 -0.14 0.21 -0.13 0.10 -0.12 -0.03 0.01 -0.11 -0.05 0.07 -0.06 -0.12 -0.11 -0.06 0.05 -0.03 0.08 0.04 0.05 -0.07 -0.06 0.01 0.12 0.11 0.21 -0.04 -0.08 -0.05 -0.12 0.18 0.11 -0.05 0.10 0.15 -0.00 -0.00 0.00 -0.06 -0.02 -0.07 -0.14 0.21 -0.07 -0.16 0.24 -0.05 -0.09 0.20 -0.06 -0.03 0.06 -0.05 -0.12 -0.09 -0.17 -0.11 -0.10 -0.15 -0.05 -0.03 0.08 -0.09 -0.05 0.04 0.06 0.07 0.14 -0.04 -0.09 -0.05 -0.05 0.16 0.13 -0.03 -0.04 -0.05 -0.16 0.25 -0.05 -0.03 0.13 -0.06 -0.13 -0.11 -0.17 0.06 0.02 -0.00 0.23 -0.04 0.09 -0.05 -0.16 0.01 -0.08 0.10 -0.09 0.16 0.23 -0.09 -0.13 0.12 0.05 0.02 0.03 -0.09 -0.22 0.09 0.02 0.03 -0.11 0.15 -0.14 0.13 0.00 0.07 -0.16 0.24 -0.02 0.00 -0.16 0.18 -0.05 0.02 0.11 0.03 -0.02 -0.02 -0.13 -0.04 0.11 -0.16 -0.10 -0.07 -0.06 0.02 -0.01 -0.08 0.01 -0.18 0.01 0.06 -0.17 0.06 0.00 0.13 0.12 -0.02 0.03 0.08 -0.05 0.11 0.15 -0.03 -0.18 0.13 0.06 0.03 -0.12 0.15 0.00 0.02 -0.12 0.11 -0.04 -0.01 0.05 -0.11 -0.10 -0.10 -0.09 0.03 -0.23 0.06 0.04 0.05 0.09 -0.04 0.02 -0.03 -0.01 0.11 -0.03 -0.06 -0.00 -0.08 -0.14 0.10 0.03 0.11 -0.15 -0.01 0.00 0.03 -0.02 0.09 -0.16 0.16 -0.03 -0.04 -0.02 -0.05 0.04 -0.08 -0.08 0.02 -0.03 0.18 0.00 -0.02 -0.13 -0.13 0.14 -0.00 -0.23 -0.04 -0.32 -0.11 -0.03 -0.01 -0.04 -0.00 0.22 0.02 0.01 0.30 0.08 -0.05 0.00 -0.04 -0.06 0.03 -0.05 -0.05 -0.07 -0.12 0.05 -0.11 0.18 0.15 0.01 0.19 0.13 0.03 -0.13 -0.04 0.05 0.08 -0.02 0.09 0.03 -0.07 -0.03 -0.17 0.13 -0.09 -0.11 0.03 -0.11 -0.01 0.03 0.28 0.01 -0.06 0.03 -0.10 -0.03 -0.11 0.16 0.12 0.00 0.02 -0.13 -0.03 -0.03 -0.13 0.02 0.00 -0.13 0.12 -0.10 -0.14 -0.15 0.16 -0.13 -0.05 0.05 -0.05 -0.03 -0.11 0.08 -0.04 -0.04 0.01 -0.07 -0.10 0.05 0.01 -0.03 -0.00 0.01 -0.15 0.10 -0.10 -0.10 0.10 -0.02 0.21 0.20 0.22 0.16 0.13 -0.00 -0.15 0.07 0.06 -0.14 0.08 0.12 0.11 0.17 0.09 0.12 0.13 0.12 -0.02 0.10 -0.04 -0.03 0.10 -0.11 0.21 -0.04 0.03 0.12 0.02 -0.05 0.18 -0.09 -0.09 -0.00 -0.05 -0.01 -0.14 0.07 -0.06 -0.12 0.08 -0.06 0.16 0.17 0.12 -0.15 0.08 0.09 0.06 0.14 0.11 -0.02 0.08 -0.12 0.16 0.01 0.03 -0.06 -0.04 0.09 -0.12 -0.09 0.32 0.00 0.03 -0.11 0.03 -0.26 0.02 -0.05 0.27 -0.02 -0.08 0.10 0.14 0.07 0.11 -0.08 0.02 0.18 -0.06 -0.10 0.04 -0.01 0.01 0.08 -0.00 -0.08 0.03 0.02 0.04 0.10 -0.12 -0.05 -0.09 -0.04 -0.05 -0.08 -0.02 0.01 -0.00 -0.07 0.03 -0.02 -0.16 0.29 -0.09 -0.11 0.16 -0.06 -0.10 0.07 0.08 -0.08 -0.02 0.19 -0.09 -0.09 0.00 0.01 0.13 -0.02 0.14 -0.09 0.16 0.09 -0.03 0.08 0.05 -0.09 0.04 0.00 0.05 0.11 -0.09 -0.05 -0.12 -0.10 0.02 -0.00 -0.12 0.26 -0.07 -0.09 -0.01 0.18 -0.08 0.07 -0.02 0.05 -0.01 0.09 -0.00 -0.21 0.10 0.06 0.09 0.23 0.01 0.04 -0.09 -0.07 0.03 0.04 0.01 0.05 0.02 -0.08 -0.09 0.06 -0.09 -0.10 -0.08 -0.11 0.17 -0.20 -0.02 0.00 0.01 -0.00 0.08 -0.14 -0.21 -0.08 -0.06 -0.13 0.08 0.08 -0.05 0.05 0.15 0.00 0.05 -0.23 0.08 0.12 -0.23 0.12 -0.02 0.04 0.15 -0.05 0.01 0.17 -0.10 -0.08 -0.03 -0.11 -0.03 -0.16 -0.01 -0.12 0.11 -0.00 -0.04 0.07 0.06 0.09 -0.03 0.03 0.02 -0.05 0.18 -0.20 0.02 -0.09 0.01 -0.17 0.05 0.14 0.04 0.08 -0.21 0.07 -0.07 0.02 0.16 -0.13 -0.09 -0.13 -0.04 -0.07 0.11 0.01 -0.03 -0.03 -0.15 0.03 -0.16 0.08 0.09 0.06 0.06 -0.04 0.02 0.12 -0.18 0.01 -0.24 0.01 0.03 -0.03 0.13 0.07 -0.07 0.20 0.12 0.09 -0.15 -0.04 -0.15 -0.09 0.14 0.04 -0.06 -0.10 -0.00 0.06 0.06 0.04 -0.03 0.12 0.07 -0.17 -0.03 -0.06 -0.16 0.05 -0.03 -0.19 -0.01 0.04 -0.01 -0.13 0.12 0.02 -0.16 -0.03 0.19 0.06 -0.04 0.20 0.12 -0.02 0.07 -0.12 0.08 0.12 -0.09 0.03 -0.20 -0.03 -0.19 0.02 0.13 0.06 -0.12 -0.02 0.02 0.13 0.09 0.07 -0.10 -0.00 -0.05 -0.15 0.07 0.06 0.00 -0.14 -0.05 0.24 0.12 0.04 0.11 -0.10 0.02 0.07 0.01 0.11 0.06 -0.05 -0.03 -0.01 0.01 0.01 0.16 0.06 0.00 0.04 0.03 -0.12 0.04 -0.11 -0.28 -0.15 0.04 0.02 0.16 -0.13 0.05 -0.09 0.03 -0.06 -0.02 -0.12 0.03 -0.02 0.02 -0.19 -0.23 0.11 -0.03 0.01 0.02 0.02 -0.04 0.02 -0.17 -0.11 -0.01 -0.17 -0.11 0.05 0.23 0.02 -0.01 0.20 0.01 -0.01 0.09 0.11 -0.11 0.01 0.07 -0.08 -0.04 -0.14 0.16 -0.02 -0.16 0.15 -0.02 0.03 0.03 -0.06 0.02 -0.15 0.02 -0.06 0.03 -0.19 -0.16 0.06 0.02 -0.01 0.00 -0.17 -0.12 -0.02 0.27 0.03 -0.03 0.04 0.17 -0.12 -0.00 -0.15 0.16 -0.04 -0.03 0.00 -0.04 0.01 -0.13 -0.04 -0.02 0.11 -0.05 0.04 0.05 -0.00 -0.15 0.04 0.03 0.11 0.10 0.12 -0.20 -0.26 -0.15 0.16 -0.02 -0.05 0.12 0.04 0.02 0.11 0.14 -0.02 -0.06 -0.01 0.06 -0.03 -0.21 -0.09 0.01 0.02 -0.04 -0.07 0.00 0.25 0.16 -0.02 0.23 0.19 0.06 0.15 -0.03 0.03 0.07 -0.00 0.03 -0.09 0.06 0.00 -0.10 0.08 -0.08 -0.03 -0.11 0.01 -0.09 -0.23 0.03 -0.03 -0.14 0.01 0.02 0.11 0.14 0.03 0.05 -0.01 0.04 -0.14 -0.20 -0.04 -0.01 0.02 0.25 0.17 0.01 0.10 -0.01 0.05 -0.16 0.14 -0.05 -0.04 -0.19 -0.00 0.03 0.00 -0.02 0.07 0.01 -0.06 0.01 -0.05 -0.06 0.05 0.04 0.01 0.02 -0.01 -0.02 0.00 -0.05 0.02 0.11 0.34 0.08 0.01 -0.07 0.02 -0.07 -0.13 -0.09 -0.01 -0.05 0.05 0.04 -0.06 0.24 0.05 0.30 0.00 0.05 0.03 -0.01 0.07 0.01 0.01 -0.06 -0.02 0.00 0.09 -0.07 -0.16 0.10 -0.03 0.08 0.10 -0.02 0.06 0.01 -0.10 0.08 -0.06 0.13 -0.09 -0.41 -0.29 -0.01 -0.14 -0.07 0.02 0.01 -0.02 -0.02 -0.00 -0.05 0.04 -0.11 -0.08 -0.02 0.05 0.32 0.02 0.07 0.04 0.03 0.01 0.02 -0.02 0.11 -0.02 0.07 -0.03 -0.05 -0.03 -0.27 -0.14 0.05 -0.02 -0.02 -0.03 0.02 -0.03 0.02 -0.05 -0.03 0.00 -0.13 0.01 -0.12 0.05 0.07 -0.08 -0.10 -0.19 0.15 -0.09 0.12 0.08 0.07 -0.10 0.02 0.27 0.24 0.16 -0.04 -0.21 0.14 0.11 0.07 -0.38 -0.06 0.06 0.11 -0.12 -0.00 0.02 -0.12 -0.05 -0.04 0.14 0.10 -0.02 -0.09 0.06 -0.21 0.06 0.01 0.01 -0.01 0.03 0.02 0.03 0.03 -0.02 -0.04 0.09 -0.06 -0.07 -0.10 0.02 -0.02 0.00 -0.01 0.00 0.02 -0.05 -0.06 -0.18 0.15 0.37 0.15 0.04 -0.06 0.10 0.07 -0.12 -0.03 -0.02 0.01 -0.01 -0.05 0.05 0.02 0.02 0.03 0.01 -0.06 -0.03 -0.02 0.05 0.00 0.01 0.01 0.03 -0.00 0.03 -0.01 -0.01 0.02 -0.02 0.01 -0.01 -0.00 0.03 0.01 -0.12 -0.05 -0.11 0.24 0.04 -0.09 -0.12 0.05 -0.02 0.05 0.07 0.09 -0.11 -0.05 -0.24 -0.15 0.10 -0.39 0.17 -0.01 -0.23 -0.05 -0.02 -0.01 -0.04 -0.03 0.01 -0.09 -0.02 0.17 -0.08 0.06 0.46 0.08 -0.04 0.02 0.01 0.01 0.01 0.01 0.00 0.10 0.12 -0.03 0.03 -0.12 -0.02 -0.08 -0.05 -0.04 -0.03 0.01 0.03 0.01 -0.13 -0.06 -0.19 0.06 0.05 0.03 0.20 0.01 -0.14 -0.04 -0.03 -0.01 -0.08 0.01 0.22 0.06 -0.01 0.04 0.00 0.02 0.07 -0.06 -0.03 -0.06 -0.04 -0.06 -0.03 -0.03 -0.05 -0.04 -0.02 -0.04 -0.15 0.01 -0.04 0.01 -0.02 -0.01 -0.05 -0.05 -0.03 0.03 0.00 -0.02 0.04 -0.04 0.03 -0.01 0.01 0.10 -0.03 -0.03 -0.04 -0.01 0.02 0.06 -0.04 0.04 -0.20 -0.08 0.22 0.06 0.05 0.22 0.03 -0.02 0.10 0.06 0.00 -0.04 0.12 0.14 -0.22 0.07 -0.01 0.16 -0.07 -0.06 -0.02 0.03 -0.02 0.02 -0.04 0.01 -0.08 0.24 0.35 -0.15 0.21 0.33 -0.07 -0.05 -0.03 -0.04 -0.03 0.02 0.05 0.07 0.01 0.06 -0.11 -0.07 0.22 0.04 0.01 0.04 0.03 0.04 -0.02 -0.03 -0.11 -0.02 0.03 0.01 -0.17 0.20 0.32 -0.03 -0.09 0.01 -0.03 -0.07 -0.02 -0.04 -0.09 0.01 -0.00 -0.06 0.07 -0.16 -0.16 0.06 0.11 0.25 -0.22 -0.07 0.11 0.09 -0.04 0.10 -0.01 0.08 0.13 0.19 0.07 0.23 -0.13 -0.18 0.01 -0.53 -0.07 0.06 0.07 0.01 0.06 0.01 0.05 0.05 0.05 -0.03 -0.03 -0.04 0.02 -0.03 -0.01 0.04 -0.04 0.01 0.06 -0.06 0.00 -0.02 -0.14 0.06 -0.06 -0.00 0.03 -0.11 -0.02 -0.08 0.00 0.05 -0.05 -0.06 -0.08 0.03 0.10 0.25 -0.19 0.16 0.05 0.06 -0.05 0.10 0.08 0.04 0.07 0.05 -0.01 -0.02 -0.08 0.04 -0.05 0.01 -0.06 -0.05 0.05 -0.04 0.03 -0.06 -0.04 0.02 0.03 -0.05 0.01 0.03 -0.06 0.00 -0.03 -0.03 -0.01 0.03 -0.06 0.04 0.02 -0.09 -0.08 -0.02 -0.04 -0.06 -0.00 -0.06 -0.01 -0.00 0.12 -0.12 -0.17 -0.07 -0.06 -0.17 0.43 -0.11 0.62 -0.03 0.07 0.09 0.12 0.07 0.06 0.13 0.06 0.03 0.09 0.15 -0.02 0.07 0.15 0.01 0.08 -0.03 -0.03 0.10 -0.03 -0.04 -0.02 -0.05 0.04 -0.01 -0.02 0.01 0.01 0.03 -0.11 0.03 -0.03 -0.07 -0.07 0.03 0.03 -0.10 -0.09 -0.10 0.09 -0.08 -0.03 -0.06 -0.01 0.06 0.12 0.06 0.04 0.08 0.14 0.03 0.06 -0.03 -0.02 -0.02 -0.02 0.02 0.05 -0.01 -0.11 -0.04 0.04 0.00 -0.02 0.04 -0.00 -0.06 0.03 -0.07 -0.02 0.06 0.03 -0.08 0.05 0.00 -0.00 -0.08 0.11 0.04 -0.09 -0.06 0.01 -0.06 0.03 -0.13 0.13 0.16 0.01 -0.09 0.16 -0.43 0.04 -0.63 0.02 -0.02 -0.03 0.18 0.07 0.04 0.17 0.08 0.02 -0.02 -0.06 0.04 -0.04 -0.07 -0.05 0.10 -0.03 -0.01 0.11 -0.04 -0.01 -0.01 -0.06 0.02 -0.03 -0.01 -0.02 0.01 0.04 -0.13 0.00 -0.07 -0.08 -0.08 0.04 0.02 0.03 -0.08 0.12 -0.05 0.04 0.04 0.03 -0.05 -0.00 0.16 0.07 0.04 -0.03 -0.07 -0.01 0.06 -0.04 0.01 -0.02 -0.04 -0.01 0.04 -0.03 -0.13 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.05 0.05 0.00 -0.00 -0.03 -0.03 0.00 0.00 0.00 0.16 -0.05 -0.22 0.04 0.02 0.17 0.45 0.16 0.62 0.02 -0.14 -0.06 -0.03 -0.01 -0.05 -0.01 -0.00 -0.00 0.00 -0.04 -0.03 -0.22 -0.03 -0.07 0.14 -0.02 0.07 0.05 -0.03 0.09 0.01 -0.06 0.03 -0.01 -0.01 -0.02 -0.14 0.11 -0.10 -0.05 0.08 -0.04 -0.01 -0.01 -0.00 0.08 0.06 0.07 0.03 0.08 -0.07 0.05 -0.06 -0.04 -0.01 0.02 0.02 -0.11 -0.10 0.02 0.09 -0.03 0.09 -0.02 -0.02 -0.00 -0.07 0.08 -0.09 0.04 -0.01 -0.03 0.01 -0.01 0.02 0.07 0.02 -0.02 0.04 -0.02 -0.05 0.14 0.04 -0.05 -0.02 -0.05 0.02 -0.15 -0.12 0.03 -0.03 -0.00 -0.01 -0.16 0.02 0.13 -0.03 -0.00 -0.10 -0.32 -0.14 -0.37 -0.07 -0.10 0.12 -0.17 -0.09 -0.20 -0.09 -0.08 -0.00 0.05 0.04 -0.01 0.15 0.06 0.09 0.20 0.02 0.13 0.06 -0.02 0.16 0.02 -0.03 0.04 -0.02 -0.01 -0.01 -0.22 0.28 -0.09 -0.09 0.19 0.01 0.08 -0.01 -0.04 -0.05 -0.05 -0.02 -0.07 -0.06 0.04 -0.09 -0.11 0.08 -0.08 -0.01 0.01 0.11 0.07 -0.03 0.15 -0.01 0.14 -0.02 0.00 -0.00 -0.15 0.20 -0.09 -0.05 -0.02 0.01 -0.05 -0.00 -0.01 -0.06 -0.04 -0.06 0.00 0.00 0.07 -0.06 -0.03 0.03 -0.01 0.02 -0.03 -0.08 0.02 -0.04 0.08 0.02 -0.03 0.02 0.01 0.00 0.03 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.02 0.03 0.37 -0.35 -0.20 0.19 -0.06 -0.11 0.01 0.03 -0.01 -0.01 0.02 -0.05 0.02 0.12 0.21 -0.18 0.21 0.27 0.08 0.24 -0.01 0.12 0.05 0.01 -0.05 -0.04 -0.06 -0.05 -0.01 -0.08 -0.04 -0.00 0.01 0.02 0.02 -0.02 0.04 -0.00 0.01 -0.05 0.02 -0.03 0.19 -0.27 -0.16 -0.00 0.02 -0.02 -0.11 0.17 0.28 0.11 0.10 -0.03 -0.03 -0.01 -0.05 -0.01 0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.01 -0.03 0.02 -0.01 0.06 0.05 -0.01 -0.12 -0.01 -0.08 -0.14 0.10 0.11 -0.02 0.03 -0.02 -0.01 0.13 -0.13 -0.02 -0.09 -0.10 0.07 0.33 0.15 -0.06 -0.06 0.12 -0.19 -0.14 -0.36 0.03 -0.14 0.13 0.23 -0.24 0.05 0.27 -0.22 0.15 -0.03 0.03 0.01 -0.01 -0.01 0.03 -0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.15 -0.04 0.03 0.02 -0.10 -0.02 -0.02 0.01 -0.06 -0.02 -0.09 -0.10 0.22 -0.07 -0.07 0.04 0.06 0.03 -0.01 0.04 0.25 -0.21 0.07 -0.02 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.00 0.02 -0.12 -0.10 0.04 0.04 -0.02 -0.02 -0.03 0.01 0.02 -0.03 -0.02 0.01 0.01 0.01 -0.03 -0.00 0.00 -0.03 0.01 0.08 0.01 -0.02 -0.02 0.02 0.40 0.28 0.74 -0.04 0.26 -0.24 0.03 -0.05 0.00 0.05 -0.04 0.04 0.07 -0.07 -0.01 0.01 0.05 -0.07 -0.02 -0.00 0.03 -0.01 0.00 0.01 -0.07 0.04 -0.01 0.05 0.02 0.06 0.01 0.01 -0.00 -0.01 -0.02 -0.01 -0.02 0.03 -0.01 -0.02 -0.00 0.01 -0.04 0.00 -0.08 0.04 -0.03 0.01 0.01 -0.00 0.02 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.03 -0.01 0.07 0.03 0.05 -0.05 -0.05 0.03 -0.03 0.15 0.03 0.00 0.03 -0.08 -0.08 -0.00 -0.08 -0.21 -0.10 0.18 0.14 0.01 -0.02 -0.05 0.11 -0.18 0.04 -0.00 0.04 -0.04 -0.06 0.24 -0.09 -0.06 0.06 0.07 -0.01 -0.06 -0.03 -0.04 -0.01 0.05 0.07 -0.16 -0.47 -0.14 -0.07 0.06 0.08 -0.02 -0.03 0.02 0.07 0.15 0.11 0.01 0.24 0.36 0.17 0.13 -0.09 -0.05 -0.01 -0.01 -0.07 0.01 0.15 -0.09 -0.07 -0.00 -0.01 0.00 -0.13 0.03 -0.12 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.04 0.01 0.01 0.11 0.21 -0.04 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.02 0.01 -0.03 -0.00 -0.08 -0.04 0.02 -0.04 0.02 -0.04 0.11 -0.19 -0.22 0.02 -0.04 -0.04 0.06 -0.05 -0.05 -0.05 -0.01 0.05 0.03 0.13 -0.04 0.07 0.23 0.04 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.08 -0.05 0.06 0.11 -0.15 -0.24 -0.12 0.05 0.07 0.03 -0.01 0.04 0.02 -0.03 -0.00 -0.02 0.04 -0.08 0.61 0.43 0.23 -0.14 -0.10 0.08 -0.00 0.02 0.00 -0.03 0.03 -0.00 0.00 0.01 0.00 0.02 0.00 0.05 -0.00 -0.01 -0.01 0.00 -0.00 0.03 0.02 0.01 0.00 -0.00 -0.02 -0.05 -0.05 -0.01 -0.02 0.02 0.00 -0.01 -0.04 0.05 -0.14 -0.07 -0.11 0.12 0.11 -0.11 0.01 -0.52 -0.15 0.03 0.00 -0.04 0.04 -0.09 0.03 -0.07 0.12 0.03 0.08 0.11 -0.07 -0.06 0.03 -0.04 -0.05 0.06 0.18 -0.04 -0.07 0.04 -0.06 0.03 -0.15 -0.30 -0.00 0.22 0.16 -0.06 -0.05 0.02 0.09 -0.07 -0.02 -0.00 -0.15 -0.01 -0.09 -0.13 0.02 0.14 0.12 -0.02 0.15 -0.02 0.15 -0.18 0.04 -0.04 -0.03 -0.01 0.06 0.02 0.22 -0.02 -0.02 -0.03 0.04 0.01 0.02 0.00 -0.10 0.01 -0.11 -0.01 0.05 0.06 0.01 -0.01 -0.02 -0.01 -0.13 0.00 0.14 0.07 0.09 -0.03 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.07 0.06 -0.03 0.06 0.01 0.12 -0.19 0.11 0.02 0.05 -0.01 0.02 -0.03 0.02 0.04 0.05 0.09 -0.14 0.00 -0.07 0.05 -0.07 -0.22 -0.04 0.01 0.03 0.05 -0.01 -0.00 -0.04 0.04 0.01 -0.07 -0.09 0.19 0.58 -0.18 -0.00 0.10 0.06 -0.05 0.04 0.06 0.01 0.02 0.03 0.06 0.00 0.55 -0.04 0.12 0.01 0.08 -0.21 -0.00 -0.01 0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.05 0.01 -0.03 0.01 0.04 0.01 0.00 -0.04 -0.02 -0.02 -0.00 0.01 0.01 -0.08 0.01 0.02 -0.03 -0.07 -0.05 0.01 0.05 0.05 0.20 0.05 -0.00 0.11 -0.01 0.11 0.08 -0.06 -0.03 -0.03 0.00 0.03 0.31 -0.30 -0.26 0.04 0.10 -0.10 0.14 0.55 -0.18 -0.01 0.07 -0.05 -0.05 -0.04 -0.08 -0.03 -0.05 -0.04 -0.26 -0.11 0.09 0.22 -0.11 0.26 0.04 0.03 -0.03 -0.00 0.03 -0.01 -0.04 -0.03 0.01 -0.05 -0.00 0.02 -0.06 -0.00 -0.01 0.01 -0.02 0.03 0.09 -0.00 -0.02 0.02 -0.03 0.01 -0.00 -0.00 0.03 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.04 0.01 0.03 -0.02 -0.04 -0.01 0.02 0.02 -0.01 0.01 -0.00 -0.01 0.02 0.09 -0.03 0.01 0.07 0.09 0.01 -0.09 -0.01 -0.08 -0.15 -0.09 0.04 -0.01 0.07 0.08 0.02 -0.03 -0.06 0.15 -0.07 -0.01 0.23 -0.26 -0.23 -0.01 0.14 -0.10 0.10 0.43 -0.15 -0.01 0.09 -0.02 -0.01 0.09 0.11 0.04 0.00 0.08 -0.26 -0.11 0.08 0.24 -0.10 0.29 0.06 -0.06 -0.02 -0.01 -0.02 -0.01 0.10 0.05 -0.06 0.09 -0.04 0.02 -0.23 0.09 -0.05 -0.06 -0.08 0.11 -0.11 -0.08 0.06 -0.08 0.07 0.05 -0.01 -0.03 0.02 -0.04 0.00 -0.04 0.03 0.02 -0.00 0.00 0.04 -0.04 -0.02 -0.04 0.03 0.13 -0.03 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.09 -0.00 0.07 -0.03 -0.05 -0.09 0.02 0.08 0.09 0.45 0.13 -0.03 -0.20 0.10 -0.09 -0.04 -0.01 -0.08 0.19 -0.10 -0.06 -0.08 0.11 0.11 -0.14 -0.00 0.13 -0.06 -0.16 0.01 0.03 0.10 0.07 -0.08 0.14 0.16 -0.05 -0.09 -0.10 0.10 0.05 0.02 -0.03 -0.07 -0.47 -0.02 -0.06 0.00 0.05 -0.06 -0.00 0.16 0.04 -0.07 0.18 -0.09 0.01 -0.04 -0.04 -0.03 0.02 -0.00 -0.02 0.11 -0.07 -0.04 -0.14 0.12 0.04 0.01 0.01 -0.01 -0.05 -0.00 -0.09 -0.03 0.06 0.02 0.02 0.00 0.06 -0.02 -0.07 0.01 0.19 -0.06 -0.03 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.05 -0.01 -0.00 0.05 0.03 -0.05 -0.00 0.21 0.34 -0.17 -0.02 0.07 0.15 -0.00 0.02 -0.05 -0.03 -0.13 0.12 -0.05 0.07 0.12 -0.05 0.12 -0.02 -0.01 -0.13 0.08 -0.11 0.08 -0.14 -0.10 -0.00 0.00 0.02 -0.19 -0.02 -0.00 -0.04 -0.04 0.02 -0.01 0.12 0.06 0.23 -0.05 0.10 0.26 -0.08 -0.05 -0.26 0.18 0.02 -0.20 0.16 0.05 0.04 0.04 -0.02 -0.02 0.03 -0.05 0.04 0.01 -0.07 0.05 0.06 0.00 0.02 -0.02 -0.12 0.01 -0.13 0.03 -0.07 -0.04 0.01 -0.03 -0.01 0.16 0.27 -0.09 -0.00 -0.25 0.18 0.01 -0.00 0.02 -0.02 -0.00 0.00 0.01 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.03 0.01 0.37 0.34 -0.15 0.01 0.02 0.15 0.04 -0.09 -0.13 0.02 0.02 0.00 -0.06 0.09 0.13 0.05 0.05 -0.09 -0.01 -0.16 0.09 -0.01 0.09 -0.04 -0.05 0.06 0.05 -0.01 -0.09 -0.06 -0.02 -0.04 -0.04 0.01 0.02 0.26 0.11 -0.09 -0.06 -0.02 0.02 -0.05 -0.00 0.04 -0.02 -0.01 0.04 0.00 -0.22 0.45 0.01 -0.08 -0.22 0.39 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.00 0.02 0.02 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.04 -0.02 0.02 0.01 0.02 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 0.00 0.01 0.00 -0.04 -0.00 -0.01 0.05 0.02 -0.03 -0.00 0.37 0.49 -0.24 -0.09 0.03 0.15 0.02 0.03 0.09 -0.01 0.04 -0.05 0.10 -0.09 -0.02 -0.01 0.00 0.02 0.02 0.16 -0.08 0.04 -0.01 0.06 -0.08 0.14 0.19 -0.00 -0.14 -0.08 -0.08 -0.02 0.04 0.09 -0.11 -0.24 -0.10 0.05 0.08 0.12 -0.04 0.03 0.01 0.01 -0.02 0.02 -0.02 -0.03 0.07 -0.34 -0.04 0.05 0.17 -0.27 -0.07 0.03 0.02 0.02 -0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.02 0.02 -0.02 -0.03 0.02 -0.00 0.02 -0.03 -0.01 0.02 0.01 -0.02 -0.03 0.01 0.02 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.00 0.03 0.13 0.12 -0.07 0.04 0.01 0.11 0.08 -0.04 -0.01 0.01 0.03 -0.00 -0.01 0.03 0.09 -0.00 0.08 -0.06 -0.00 -0.07 0.05 0.02 0.10 -0.00 0.54 -0.35 -0.28 -0.04 0.42 -0.34 -0.10 -0.06 -0.01 0.11 -0.10 -0.02 -0.03 0.07 0.02 -0.14 -0.09 0.12 0.01 -0.02 -0.04 -0.01 -0.02 0.02 0.00 -0.10 -0.01 -0.06 0.01 -0.09 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.04 0.02 0.04 -0.01 0.00 0.01 0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 -0.01 -0.04 -0.01 0.01 0.04 -0.02 -0.02 -0.00 0.04 -0.01 -0.19 -0.09 0.01 0.14 0.00 0.13 0.19 -0.13 -0.08 0.00 -0.02 0.01 -0.01 0.10 0.42 0.03 0.16 -0.14 -0.01 -0.29 0.18 0.04 0.26 -0.02 -0.15 0.10 0.09 0.01 -0.09 0.14 -0.29 -0.19 -0.07 0.31 -0.26 0.12 -0.03 0.05 0.03 0.08 -0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.02 0.01 -0.02 -0.16 -0.03 -0.04 0.05 -0.13 -0.01 0.02 0.02 0.00 -0.01 0.01 0.02 0.03 -0.04 -0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.02 0.01 0.09 -0.14 0.03 -0.14 -0.13 -0.09 0.24 -0.06 -0.01 -0.12 0.14 0.02 -0.14 0.35 -0.27 -0.09 0.05 0.22 -0.13 0.06 0.00 -0.00 0.04 -0.02 -0.05 -0.02 -0.19 -0.01 0.01 -0.00 -0.03 0.06 -0.09 -0.01 -0.13 0.03 0.04 -0.03 -0.02 0.02 0.14 0.21 0.24 0.14 -0.00 -0.24 0.16 -0.21 0.11 -0.14 -0.08 -0.16 0.06 -0.09 0.01 -0.03 0.02 0.01 0.02 -0.01 0.01 0.22 0.04 0.05 -0.07 0.17 -0.02 0.14 0.09 0.01 -0.00 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.03 -0.01 -0.09 -0.03 0.13 0.10 -0.01 -0.18 -0.01 0.12 -0.14 -0.21 -0.15 0.16 0.10 -0.12 0.28 0.18 -0.01 0.11 0.09 -0.00 0.05 -0.02 -0.02 0.01 -0.17 0.13 -0.24 0.00 0.15 -0.11 -0.03 -0.10 0.01 0.01 0.08 0.00 -0.26 0.14 0.11 -0.02 -0.20 0.06 -0.01 -0.03 -0.03 0.02 -0.05 -0.07 -0.12 0.15 0.09 0.20 -0.05 0.06 -0.02 0.03 -0.00 -0.01 -0.03 0.01 -0.01 -0.25 -0.05 -0.23 -0.02 -0.24 0.23 0.11 0.08 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.12 0.10 0.15 -0.06 0.31 -0.05 0.03 -0.21 -0.12 -0.06 -0.09 -0.21 0.31 0.09 0.32 -0.05 0.06 0.17 -0.03 0.02 0.01 0.00 0.04 -0.03 -0.00 0.03 0.14 -0.02 0.05 -0.00 -0.05 -0.08 -0.00 -0.01 -0.07 0.00 0.32 -0.13 -0.03 -0.02 0.27 -0.07 0.12 0.05 -0.03 -0.13 0.07 -0.08 -0.03 0.06 0.02 -0.09 -0.05 0.08 0.02 -0.04 -0.03 0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.20 -0.08 -0.05 0.01 -0.11 0.34 -0.00 0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.02 0.02 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.02 -0.02 -0.17 -0.01 -0.14 0.34 -0.23 -0.16 0.06 0.04 0.02 -0.07 0.03 -0.17 0.04 -0.20 0.07 -0.01 0.02 -0.02 -0.00 0.38 -0.14 0.01 0.03 0.05 -0.01 -0.02 -0.06 0.18 0.12 0.09 -0.22 0.22 0.24 -0.09 0.26 0.10 0.16 -0.12 0.17 -0.01 -0.01 -0.08 -0.07 -0.03 0.06 -0.11 -0.13 -0.05 -0.24 -0.07 -0.14 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.03 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.02 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.02 -0.02 -0.00 0.02 0.03 0.02 -0.03 -0.08 -0.07 0.00 0.34 0.04 0.42 0.03 -0.02 -0.02 -0.03 -0.04 0.01 -0.21 0.14 -0.43 0.02 0.43 -0.34 -0.03 -0.03 -0.04 0.01 0.04 0.02 -0.04 0.01 0.00 -0.00 -0.05 -0.04 0.13 0.05 -0.02 -0.11 0.02 -0.21 -0.05 0.10 0.04 0.12 -0.04 0.06 -0.02 0.04 -0.00 0.02 -0.02 0.00 -0.04 0.02 -0.01 -0.05 -0.04 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.01 0.01 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.06 -0.05 0.01 0.02 -0.01 -0.02 -0.22 0.17 0.13 -0.02 0.01 -0.01 0.13 -0.10 0.23 -0.02 0.01 0.03 0.02 0.05 0.00 -0.03 -0.30 0.05 -0.01 0.01 0.02 -0.02 -0.07 -0.14 -0.04 -0.03 -0.06 0.04 -0.04 -0.10 -0.19 0.39 0.16 0.35 -0.17 0.25 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 -0.15 0.18 -0.03 -0.35 -0.25 0.05 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.04 -0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.01 0.15 0.02 0.17 0.07 -0.10 -0.11 0.05 -0.04 0.06 0.35 -0.27 0.53 0.06 0.15 -0.21 0.05 0.20 -0.03 -0.05 0.06 -0.12 -0.02 0.01 -0.00 0.01 0.00 0.04 0.25 0.13 -0.00 -0.30 0.21 -0.17 0.06 -0.09 -0.04 -0.08 0.04 -0.07 -0.01 0.01 -0.01 -0.06 0.05 0.03 0.02 -0.06 0.00 -0.07 0.00 -0.07 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 0.02 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 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 0.01 0.01 0.00 0.15 -0.03 -0.05 -0.18 -0.13 -0.31 -0.22 -0.10 -0.12 0.03 -0.03 0.01 -0.23 0.16 0.29 0.01 0.04 -0.01 0.20 0.15 0.38 0.01 -0.03 -0.03 -0.01 -0.00 -0.06 0.06 -0.03 -0.18 -0.07 0.08 0.13 -0.23 -0.17 0.06 0.04 0.08 -0.13 0.04 0.05 0.25 0.25 0.06 -0.17 -0.12 -0.09 -0.04 -0.11 -0.03 -0.06 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.02 0.05 0.00 0.05 0.25 0.18 0.43 -0.15 0.02 -0.15 0.02 -0.02 0.01 -0.16 0.11 0.20 0.00 0.03 -0.01 0.09 0.12 0.17 -0.02 0.02 0.02 0.01 0.01 0.06 0.04 -0.03 -0.15 -0.04 0.05 0.08 0.32 -0.01 -0.14 -0.12 0.02 -0.04 -0.12 0.10 -0.15 0.09 -0.37 0.05 0.17 0.07 0.06 -0.31 -0.13 -0.11 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.04 0.05 0.04 0.00 0.04 0.12 -0.00 0.07 -0.09 0.01 -0.08 0.09 -0.07 0.13 -0.10 0.07 0.12 0.01 0.05 -0.01 0.08 0.16 0.11 0.01 -0.02 -0.04 -0.01 -0.04 -0.11 0.07 -0.00 -0.12 -0.09 0.08 0.05 0.00 0.27 0.05 0.26 -0.12 0.18 -0.06 0.05 -0.07 0.07 -0.17 0.01 0.01 0.09 0.01 0.65 0.24 0.27 0.01 0.01 0.02 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.03 -0.02 -0.01 0.02 0.02 0.01 0.10 0.02 0.12 -0.08 0.01 -0.07 -0.04 0.06 -0.01 -0.03 0.00 0.32 -0.10 -0.36 0.05 -0.00 0.03 -0.00 -0.25 0.16 -0.05 0.04 -0.06 -0.01 0.08 -0.05 -0.02 -0.04 -0.00 -0.07 -0.03 -0.14 -0.04 -0.03 -0.08 -0.03 -0.24 -0.51 -0.01 0.01 0.06 0.01 -0.02 -0.03 0.24 -0.07 -0.13 0.19 0.09 -0.15 -0.13 0.18 0.02 -0.07 0.05 0.03 0.10 -0.04 0.02 0.05 0.05 -0.03 -0.08 0.02 -0.11 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.03 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.04 0.03 0.12 0.04 0.05 -0.04 0.00 -0.07 -0.05 0.08 -0.15 -0.03 -0.24 -0.31 0.11 0.43 0.01 0.02 0.04 0.01 0.29 -0.18 -0.01 0.01 -0.02 0.07 -0.05 -0.07 -0.00 -0.01 0.00 0.08 0.07 0.16 0.00 0.04 0.06 0.03 0.15 0.36 0.01 -0.00 -0.03 -0.02 0.01 0.02 -0.27 0.00 0.12 -0.20 -0.06 0.11 0.15 -0.20 -0.03 0.08 -0.09 -0.03 -0.06 0.02 -0.02 0.09 0.01 0.06 -0.01 -0.04 -0.13 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 0.14 0.18 -0.15 0.36 -0.11 -0.35 0.01 -0.02 -0.03 -0.03 -0.22 0.12 -0.02 0.01 -0.04 -0.13 0.15 0.11 -0.00 0.00 -0.01 -0.08 -0.06 -0.15 0.04 0.01 0.05 0.04 0.28 0.56 0.00 -0.01 -0.03 0.00 -0.00 -0.02 -0.06 0.16 0.06 -0.10 -0.11 0.15 -0.08 0.11 -0.03 -0.06 0.03 0.04 -0.03 0.01 -0.01 0.05 0.01 0.03 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.06 -0.00 -0.06 -0.10 0.03 0.10 -0.31 -0.14 -0.43 0.04 0.05 0.01 -0.01 0.00 -0.04 -0.02 -0.01 0.05 -0.00 0.01 -0.01 0.06 -0.07 0.14 -0.01 0.02 0.03 0.00 0.00 0.03 -0.01 -0.06 -0.18 0.02 -0.01 0.01 0.59 0.30 -0.21 -0.03 -0.11 0.15 -0.09 0.01 -0.15 -0.01 0.09 0.01 0.08 -0.10 0.03 -0.03 0.04 -0.11 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.02 0.03 -0.01 0.00 0.02 0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.04 0.01 0.10 -0.04 -0.18 -0.11 0.07 0.03 -0.04 -0.04 0.02 -0.00 0.02 0.06 0.25 -0.10 -0.34 0.00 -0.03 0.02 0.25 0.12 0.49 0.01 -0.00 0.00 0.01 0.06 0.11 -0.02 0.18 0.56 -0.02 0.01 0.02 0.11 0.08 -0.03 0.02 -0.03 0.04 -0.04 0.04 0.01 0.12 -0.07 -0.07 0.02 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 -0.02 0.01 -0.01 -0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.05 -0.02 0.00 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.04 0.22 -0.05 -0.04 -0.09 -0.17 0.01 -0.18 -0.01 0.03 0.07 -0.25 0.14 0.32 0.01 -0.05 0.05 -0.15 -0.13 -0.27 0.00 -0.01 -0.02 -0.01 -0.00 -0.04 -0.07 0.17 0.68 0.03 -0.01 0.02 0.06 0.00 -0.03 0.09 0.02 -0.03 -0.05 0.08 0.02 0.10 -0.10 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.01 -0.00 0.00 0.02 -0.00 0.01 -0.00 0.00 0.00 0.10 -0.08 -0.01 0.00 0.04 0.01 -0.05 0.03 -0.01 -0.01 -0.00 0.01 -0.26 0.11 -0.39 -0.15 0.04 0.07 0.09 0.06 0.16 0.08 -0.25 0.21 0.00 -0.00 -0.02 0.07 -0.11 -0.04 0.00 0.02 -0.01 0.06 0.06 0.11 0.09 -0.10 -0.09 -0.01 0.12 0.06 0.01 -0.03 -0.11 -0.01 0.01 0.01 0.05 -0.06 -0.03 0.52 0.14 -0.23 -0.12 0.20 0.17 -0.08 0.18 -0.02 0.02 0.04 0.01 -0.04 -0.02 -0.00 0.03 -0.03 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.00 -0.01 -0.01 -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 -0.01 -0.04 0.04 0.04 0.02 0.16 0.05 0.10 0.19 0.31 -0.10 0.32 0.00 0.00 0.02 -0.25 0.15 0.29 0.00 -0.01 0.01 0.13 0.10 0.24 -0.05 0.04 0.03 0.00 -0.07 -0.07 -0.01 0.05 0.18 -0.01 0.02 0.05 0.02 0.06 -0.00 -0.19 -0.07 0.11 0.13 -0.15 -0.00 -0.31 0.45 0.06 0.01 0.03 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.10 0.13 -0.04 0.00 -0.04 -0.01 0.05 -0.04 0.01 0.00 -0.01 0.01 0.28 -0.11 0.36 -0.24 0.09 0.30 0.02 0.00 0.02 -0.01 -0.10 0.03 -0.01 0.01 -0.01 -0.02 -0.02 0.07 -0.01 -0.03 0.00 -0.03 0.00 -0.07 0.12 -0.08 -0.05 0.01 0.25 0.37 -0.01 -0.00 0.02 0.03 -0.02 0.01 0.12 0.02 -0.05 0.43 0.09 -0.16 -0.12 0.17 0.14 -0.01 0.16 -0.05 0.04 -0.04 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.15 0.13 -0.14 -0.02 -0.04 -0.00 -0.02 0.00 0.01 -0.05 -0.03 0.04 0.01 0.06 -0.04 0.18 -0.06 -0.17 0.13 0.01 0.12 -0.04 0.32 -0.22 -0.03 0.02 -0.06 -0.04 0.10 -0.01 -0.01 -0.02 -0.01 -0.07 0.03 -0.15 0.04 -0.03 -0.04 -0.01 -0.02 -0.05 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.23 0.06 -0.10 0.16 -0.01 0.00 0.39 -0.44 0.24 0.13 0.27 -0.16 0.04 0.01 0.02 0.07 0.03 0.01 -0.01 -0.01 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.22 0.01 0.03 -0.01 0.01 0.01 -0.01 0.05 0.03 -0.05 0.04 -0.01 -0.01 0.14 -0.05 -0.12 0.14 0.03 0.14 -0.04 0.26 -0.20 0.03 -0.02 0.05 -0.00 0.03 -0.03 0.01 0.02 0.00 -0.04 0.02 -0.07 0.01 -0.01 0.00 0.02 0.14 0.22 0.01 0.01 0.02 -0.03 0.02 -0.01 0.26 0.10 -0.10 0.23 0.01 -0.04 0.36 -0.37 0.28 0.16 0.27 -0.19 0.05 -0.01 0.01 -0.08 -0.01 -0.04 -0.01 0.01 -0.07 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.42 0.24 0.45 -0.05 -0.13 -0.06 -0.08 0.02 -0.03 -0.04 -0.02 -0.01 0.16 -0.10 0.08 -0.13 0.02 0.20 -0.14 -0.02 -0.13 0.03 -0.06 0.02 -0.03 0.05 -0.04 -0.11 0.10 0.13 -0.04 -0.12 0.01 -0.01 0.02 -0.04 0.00 -0.00 0.01 0.03 0.01 0.06 -0.03 0.03 0.10 0.07 -0.05 0.03 -0.10 -0.04 0.04 -0.05 -0.01 0.01 -0.22 0.19 -0.20 -0.13 -0.14 0.12 0.00 -0.04 -0.01 0.21 0.09 0.06 -0.09 -0.02 -0.20 0.02 0.01 -0.02 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.01 0.01 -0.00 0.01 -0.01 -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 -0.03 -0.02 -0.01 -0.17 0.05 0.11 0.12 0.02 0.13 -0.26 -0.36 0.01 0.00 -0.00 -0.00 0.10 -0.10 -0.08 -0.00 -0.00 -0.00 -0.07 0.01 -0.13 -0.05 0.05 0.04 0.00 -0.09 -0.09 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.08 0.17 -0.02 -0.37 -0.16 0.22 -0.04 0.22 0.40 0.28 0.24 -0.25 0.01 0.02 0.00 0.02 0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.15 -0.21 -0.08 -0.00 0.05 0.01 -0.04 0.03 0.01 -0.02 0.01 0.01 0.51 -0.22 0.76 -0.02 0.02 0.04 0.03 0.00 0.02 0.01 -0.03 0.02 -0.01 0.02 -0.02 0.02 -0.02 -0.02 0.01 0.04 -0.00 0.01 -0.01 0.03 0.02 -0.01 -0.00 0.00 0.03 0.06 -0.00 -0.01 -0.03 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.03 0.01 -0.01 -0.01 -0.02 0.05 0.00 -0.02 -0.01 -0.01 -0.07 0.06 -0.03 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 -0.01 -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 0.06 -0.03 -0.09 0.04 0.04 0.09 -0.10 0.41 -0.40 -0.00 0.00 0.01 0.02 0.03 -0.05 0.01 0.01 -0.00 0.02 0.05 0.03 -0.02 0.01 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.09 0.00 0.05 -0.06 0.02 -0.02 -0.37 0.37 -0.17 -0.15 0.53 -0.04 -0.01 0.02 -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 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.03 -0.06 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 -0.00 0.00 -0.00 -0.00 -0.00 0.23 -0.10 -0.06 0.00 0.01 -0.00 -0.14 0.13 0.10 -0.00 0.01 0.00 0.08 0.18 0.00 -0.01 -0.24 0.13 0.03 -0.01 0.00 -0.00 -0.05 0.02 0.12 0.08 -0.01 0.10 -0.08 0.02 0.00 -0.07 -0.02 0.02 -0.05 0.08 -0.01 0.01 -0.01 -0.00 0.02 -0.01 0.22 -0.50 -0.03 -0.07 -0.25 0.58 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.05 -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 -0.01 0.01 0.00 0.01 -0.09 0.04 0.02 -0.01 -0.01 0.00 -0.42 0.38 0.27 -0.00 -0.02 0.01 0.24 0.52 0.00 -0.00 0.09 -0.06 -0.01 0.00 -0.00 0.00 0.02 -0.01 0.25 0.14 -0.05 0.18 -0.15 0.05 0.00 0.03 0.01 -0.01 0.02 -0.03 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.08 0.19 0.01 0.03 0.10 -0.22 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 -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 0.09 0.01 0.06 0.25 -0.12 -0.06 0.05 0.04 0.02 0.07 -0.06 -0.03 0.01 -0.10 0.04 -0.03 -0.07 -0.01 -0.01 -0.26 0.13 -0.48 0.15 -0.02 0.02 0.57 -0.25 0.16 0.11 -0.01 0.13 -0.10 0.03 -0.01 0.17 0.05 -0.05 0.07 -0.15 -0.02 0.00 0.04 0.01 -0.02 -0.02 -0.03 0.06 0.00 0.03 0.04 -0.07 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.03 -0.04 0.02 -0.02 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.05 0.00 0.04 -0.41 0.19 0.10 -0.02 -0.02 0.00 -0.09 0.08 0.04 0.02 -0.07 0.01 0.05 0.09 0.01 0.01 0.42 -0.22 -0.31 0.10 -0.01 0.01 0.37 -0.16 -0.22 -0.16 0.00 -0.18 0.15 -0.04 0.00 -0.01 -0.01 0.02 -0.02 0.02 0.01 -0.01 -0.02 0.02 -0.00 0.01 0.09 -0.20 -0.01 -0.04 -0.12 0.24 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.03 0.01 0.02 -0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -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 0.23 0.01 0.13 -0.25 0.12 0.06 -0.05 -0.01 -0.02 0.20 -0.18 -0.10 0.04 -0.24 0.07 -0.10 -0.18 -0.02 -0.00 0.26 -0.15 0.04 -0.01 0.00 -0.00 -0.06 0.03 0.48 0.31 -0.08 0.33 -0.27 0.11 0.00 -0.09 -0.03 0.03 -0.05 0.08 0.01 -0.01 -0.04 0.00 0.02 0.01 0.03 -0.06 -0.00 -0.03 -0.04 0.07 -0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.00 0.01 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.50 -0.02 -0.28 -0.06 0.03 0.01 -0.06 -0.06 -0.04 0.06 -0.06 -0.02 -0.09 0.53 -0.16 -0.03 -0.05 -0.00 0.01 0.06 -0.02 -0.14 0.05 0.00 0.01 0.18 -0.07 0.18 0.12 0.01 0.10 -0.09 0.02 0.02 -0.28 -0.08 0.11 -0.15 0.25 0.04 0.00 0.02 -0.09 0.01 0.06 -0.01 0.02 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.03 -0.03 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.01 0.03 -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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.24 -0.02 -0.15 -0.13 0.06 0.03 0.06 0.01 0.03 0.04 -0.04 -0.01 -0.06 0.28 -0.07 -0.02 -0.03 -0.00 0.00 0.13 -0.07 0.08 -0.03 -0.02 -0.01 -0.09 0.01 0.13 0.08 -0.00 0.07 -0.06 0.02 -0.03 0.55 0.15 -0.21 0.29 -0.49 0.00 -0.04 0.04 0.03 -0.03 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.15 0.00 0.00 0.00 0.02 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.05 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 0.05 -0.03 -0.04 -0.05 0.02 -0.01 0.54 0.41 0.11 0.00 -0.00 -0.00 -0.06 0.06 0.04 -0.00 -0.00 -0.00 -0.01 0.04 -0.05 0.01 0.00 0.01 -0.00 -0.02 0.01 0.02 0.01 -0.00 0.01 -0.01 0.00 0.04 -0.03 -0.03 -0.04 -0.08 0.11 -0.16 0.31 0.53 0.08 -0.25 -0.06 0.00 -0.01 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 -0.01 -0.02 -0.02 -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 0.00 -0.00 -0.04 -0.01 -0.03 0.05 0.00 0.05 0.28 0.04 0.27 0.00 -0.00 -0.00 -0.05 0.09 0.02 -0.00 -0.00 -0.00 -0.05 0.01 -0.09 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.00 0.01 -0.01 0.00 -0.05 -0.09 0.00 0.05 0.01 0.01 -0.15 -0.04 -0.48 0.61 0.13 -0.41 -0.01 0.01 0.00 -0.00 0.01 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 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 0.00 -0.00 0.01 -0.03 0.00 0.01 -0.02 0.02 0.19 -0.12 -0.22 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.05 -0.05 0.01 0.08 0.02 0.70 0.55 -0.18 0.11 0.05 0.19 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 0.01 -0.00 -0.00 -0.07 -0.03 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 -0.01 0.05 -0.00 0.00 -0.03 0.02 -0.40 0.35 0.51 -0.00 -0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 0.05 -0.02 -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 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.06 0.08 0.01 0.34 0.15 0.53 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.07 -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 -0.02 0.00 0.01 -0.02 0.02 0.33 -0.26 -0.40 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.03 -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 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.30 -0.24 0.09 0.37 0.18 0.58 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 -0.03 0.02 -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 0.01 0.00 -0.01 -0.06 0.01 -0.00 0.01 -0.00 -0.02 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 0.04 -0.02 -0.30 0.02 0.02 0.04 -0.07 0.02 0.00 0.01 -0.00 -0.01 -0.01 -0.04 0.02 0.79 0.50 -0.05 -0.05 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.03 -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 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.05 0.07 -0.01 -0.11 -0.04 -0.06 -0.02 0.02 0.01 -0.10 0.03 0.04 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.51 0.79 -0.26 -0.05 -0.08 0.02 0.00 -0.00 -0.00 0.00 0.07 0.04 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.05 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 0.01 -0.01 -0.01 0.03 0.30 -0.05 -0.00 -0.01 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.05 -0.07 0.04 0.88 -0.02 -0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.08 0.00 0.27 0.17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 0.00 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.08 0.80 -0.15 -0.02 -0.04 0.03 0.05 -0.03 -0.04 -0.02 -0.02 0.00 -0.36 -0.16 -0.20 0.00 -0.00 -0.00 0.13 -0.03 -0.06 0.02 0.03 -0.02 -0.26 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.08 -0.00 -0.03 -0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.05 -0.09 -0.04 0.00 -0.00 -0.00 0.02 -0.04 0.02 0.00 0.00 -0.00 -0.01 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 0.00 -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 -0.02 -0.36 0.07 -0.06 -0.12 0.08 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.47 -0.17 -0.27 -0.00 -0.00 0.00 0.62 -0.13 -0.26 -0.01 -0.01 0.01 0.11 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.04 0.02 -0.08 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.04 0.01 0.00 -0.03 -0.07 0.13 0.05 -0.00 0.00 0.00 0.03 0.03 0.01 -0.00 -0.00 0.00 -0.04 0.01 0.01 -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 -0.01 -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 -0.15 0.03 -0.03 -0.07 0.05 0.00 -0.00 -0.00 0.03 0.04 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.12 -0.02 -0.05 -0.01 -0.01 0.01 0.13 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.25 -0.13 0.58 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.04 -0.01 0.13 0.32 -0.57 -0.24 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.04 -0.00 -0.00 0.00 -0.02 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 0.01 0.01 0.01 0.18 -0.04 -0.12 -0.32 0.21 -0.01 0.01 0.00 -0.02 -0.02 0.00 0.51 0.19 0.29 0.00 0.00 -0.00 0.50 -0.10 -0.22 0.00 0.01 -0.00 -0.06 0.00 0.00 -0.08 0.13 -0.04 0.01 0.00 0.00 -0.10 0.05 -0.22 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 -0.04 -0.01 -0.00 0.02 0.06 -0.11 -0.05 0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.03 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 0.01 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 0.01 0.00 0.01 0.11 -0.02 0.07 0.22 -0.13 -0.00 0.00 0.00 -0.05 -0.06 0.01 0.21 0.08 0.12 0.01 -0.00 -0.01 0.25 -0.06 -0.10 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.05 0.07 -0.02 0.00 0.00 0.00 0.25 -0.12 0.58 -0.01 0.04 0.01 0.02 0.02 -0.01 0.01 0.00 0.01 0.03 0.00 -0.09 -0.27 0.47 0.20 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 0.02 -0.03 -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 0.01 0.00 0.00 0.05 -0.01 -0.04 -0.11 0.07 0.00 0.00 -0.00 0.63 0.70 -0.09 0.03 0.01 0.02 -0.18 0.05 0.09 -0.02 0.01 0.01 0.00 0.01 -0.00 -0.02 0.00 0.00 0.05 -0.07 0.02 0.01 0.02 -0.00 0.03 -0.01 0.06 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.06 0.10 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -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 0.00 -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 0.04 -0.01 0.24 0.69 -0.43 0.00 0.00 0.00 0.12 0.13 -0.02 0.07 0.03 0.04 -0.03 0.01 0.02 0.27 -0.07 -0.11 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.03 -0.01 0.01 0.01 -0.00 -0.10 0.05 -0.23 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.02 0.13 -0.23 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 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 -0.42 0.70 0.54 -0.00 -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 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.06 -0.17 0.09 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 -0.01 -0.01 0.05 -0.00 0.00 -0.00 0.03 -0.04 -0.03 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 0.00 -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 -0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.06 0.05 -0.02 0.63 0.75 -0.16 -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 -0.04 -0.05 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 -0.04 0.06 0.05 -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 0.18 0.49 -0.26 0.06 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.20 -0.11 0.76 -0.05 0.11 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 -0.02 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -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 -0.08 0.14 0.11 -0.00 -0.01 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 0.04 -0.01 -0.02 -0.00 0.00 0.00 0.24 0.65 -0.34 0.08 -0.02 0.01 0.00 -0.00 0.00 -0.01 -0.01 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 0.15 0.08 -0.56 0.04 -0.08 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 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 0.01 -0.02 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.11 0.16 -0.00 0.00 0.00 0.00 0.80 -0.34 -0.44 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 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 -0.01 -0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 0.01 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 -0.00 -0.00 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3296.64067 4032.55327 5124.74468 0.99728 0.07281 -0.01172 -0.07254 0.99712 0.02204 0.01329 -0.02113 0.99969 asymmetric 1 0.02627 0.02148 0.01690 0.54745 0.44754 0.35216 637193.4 53.31 68.03 84.56 97.87 105.18 120.67 136.77 141.18 146.50 159.90 184.39 216.19 220.38 234.48 249.38 257.88 278.35 288.41 301.58 315.07 360.70 396.75 403.08 445.20 461.99 485.26 501.04 513.70 526.89 527.35 561.70 571.66 589.16 643.24 685.50 704.98 732.17 745.12 786.35 869.32 872.03 955.20 971.28 1004.78 1012.04 1064.14 1099.68 1145.93 1159.95 1206.71 1215.43 1324.87 1361.43 1417.26 1463.69 1479.98 1513.23 1568.69 1689.99 2058.91 2354.46 2359.06 2382.29 2389.73 2415.14 2463.04 2473.45 2613.33 2674.47 3467.30 3669.72 4058.04 4880.05 4904.81 5043.67 5117.79 5149.74 5174.48 5195.73 5224.68 5295.46 5304.73 5569.87 5574.21 5580.33 5581.47 5599.98 0.242694 0.267141 0.268085 0.190349 -1012.751639 -1012.727192 -1012.726248 -1012.803984 167.633 85.199 163.610 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.588 165.856 79.237 88.820 1 0.594 1.982 5.411 2 0.595 1.979 4.928 3 0.596 1.974 4.498 4 0.598 1.969 4.210 5 0.599 1.967 4.068 6 0.601 1.960 3.798 7 0.603 1.953 3.553 8 0.604 1.950 3.491 9 0.604 1.948 3.419 10 0.607 1.940 3.249 11 0.611 1.925 2.973 12 0.618 1.902 2.669 13 0.619 1.899 2.632 14 0.623 1.888 2.515 15 0.627 1.875 2.399 16 0.629 1.868 2.336 17 0.635 1.849 2.194 18 0.638 1.839 2.129 19 0.642 1.826 2.047 20 0.647 1.812 1.967 21 0.663 1.762 1.726 22 0.677 1.718 1.560 23 0.680 1.710 1.533 24 0.699 1.656 1.365 25 0.707 1.633 1.305 26 0.718 1.601 1.225 27 0.726 1.579 1.174 28 0.732 1.561 1.135 29 0.739 1.542 1.096 30 0.739 1.541 1.094 31 0.758 1.491 0.999 32 0.764 1.476 0.973 33 0.774 1.450 0.928 34 0.806 1.367 0.805 35 0.833 1.302 0.720 36 0.846 1.272 0.684 37 0.864 1.230 0.636 38 0.873 1.210 0.615 39 0.902 1.147 0.551 40 0.963 1.023 0.442 41 0.965 1.019 0.439 0.279115e-87 -87.554216 -201.601034 0.119465e+25 24.077241 55.439895 0.294717e+10 9.469405 21.804112 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.295466e+07 6.470508 14.898894 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6294 -1.0771 0.6838 2.9226 -71.9514 -81.6479 -78.7490 10.3489 -12.9878 2.6107 5.4980 -4.1984 -1.2996 10.3489 -12.9878 2.6107 103.1193 -17.0130 56.9059 13.7280 -11.6107 -2.8627 -10.8473 -19.3825 -24.1514 2.6005 -1643.0655 -1359.8849 -668.3547 81.1077 -132.3449 145.2848 7.4564 -91.0837 7.9230 -439.9317 -441.8424 -373.4255 -20.3647 -28.1953 -17.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9943329 2.503E-9 1.787E-5 0.2426941 0.2671406 -1012.7271923 -1012.7262481 -1012.8039843 10.2600284,-11.4050146,1.1449862,-1.2051907,-5.4663145,4.4989723 C01 [X(B1F3H18O9)] -0.4560732 -0.8731027 0.5931553 1.7824522 0.0304767 -0.1084512 0.1178691 1.8799661 -0.0032536 -0.0642499 0.0104692 1.8062067 -0.7928163 0.0245077 -0.2317388 -0.0005779 -0.4952841 0.0326281 -0.2590179 0.0372652 -0.798852 -0.6983277 -0.1856233 0.1422339 -0.2224327 -0.7931021 0.296845 0.1145645 0.283996 -0.7568069 -0.8693357 0.160126 0.203929 0.1669379 -0.5694578 -0.0998479 0.2298526 -0.0894967 -0.7774899 0.3021143 0.0106906 0.0001627 0.0155293 0.2863731 0.0523067 0.0003263 0.0182199 0.2527675 0.5180268 -0.2014824 0.1634811 -0.1763169 0.3787052 -0.0623822 0.1520939 -0.0784713 0.3585407 0.5565098 -0.1055001 0.0155667 -0.0916188 0.3008722 0.0476631 0.0103552 0.0486606 0.3072073 0.3624951 0.0112874 -0.3118766 0.0083464 0.3179551 -0.074949 -0.3495901 -0.0921188 1.1938408 0.6369134 0.1049757 -0.0383576 0.0805163 0.3363882 -0.0118676 -0.0097456 0.0141298 0.2346275 0.524946 0.1877177 0.0312439 0.1729293 0.4332593 0.066192 0.0606545 0.1035607 0.2843336 0.3044872 0.0365811 -0.0371349 0.0221395 0.3333685 0.0204758 0.016068 0.0359184 0.1841694 0.4989862 0.0452339 -0.1912798 0.0195839 0.2470189 0.0364554 -0.1870319 0.0065071 0.522696 0.3032209 0.0499358 0.0078622 0.0999638 0.2471317 0.056006 -0.0159538 0.0565249 0.2733365 0.630953 0.2535546 -0.1833353 0.2305527 0.361987 -0.046092 -0.1935237 -0.0808511 0.3488222 0.29803 -0.1113417 0.1092722 -0.0753815 0.5923153 -0.309336 0.0751933 -0.3014102 0.5453537 0.2080522 -0.014738 0.0084534 -0.0585787 0.2879048 0.0193222 0.0400138 0.0194026 0.3023584 0.2907145 0.0937384 -0.0289674 0.0788224 0.6065115 0.0537474 -0.0337948 0.0730114 0.3023945 0.4010269 0.0458652 0.2107675 0.0665485 0.2630686 0.0177239 0.2412333 0.0068027 0.7902834 1.3887854 -0.1640257 -0.0882562 -0.2056449 0.3289511 -0.0218108 -0.0802586 -0.0262206 0.259962 0.4146705 0.3128525 0.1218943 0.3419706 1.0444408 0.1983767 0.1316895 0.2063981 0.3639119 0.2880533 0.0524408 0.009973 0.0513864 0.2326209 -0.0137025 -0.0183012 0.0287813 0.3124633 0.2865985 0.0275279 0.0084228 0.0247209 0.2478477 0.0075526 -0.0334262 0.0022822 0.6814081 -0.9188638 -0.0976655 -0.0054987 -0.1124704 -1.1219831 -0.143299 -0.0143327 -0.1279957 -0.6795683 -0.8379205 -0.0000685 0.0492023 -0.0203879 -0.6224584 0.0563265 0.051527 0.0102821 -0.9842778 -0.7347786 -0.0511338 0.018962 -0.0343953 -0.7794105 0.1261769 -0.0152575 0.0934333 -0.5038709 -0.8243646 -0.1053342 0.0513111 -0.1446538 -0.8675982 -0.1705219 0.0587332 -0.1184887 -0.6641889 -0.7830981 -0.2037064 -0.0003983 -0.2251929 -0.5406306 -0.0376474 -0.006916 -0.0384061 -0.8403872 -0.6202709 -0.0117755 -0.0042137 0.0123424 -0.7886438 0.0887396 -0.0284669 0.0861418 -0.8191398 -1.0979735 -0.0060901 -0.0465141 0.0455124 -0.6793874 -0.0681872 -0.0581932 -0.0593312 -0.8139853 -1.1477762 -0.1000929 0.1389485 -0.1024093 -0.8383952 -0.1020861 0.1607886 -0.0931566 -0.9503307 -0.67151 -0.0889336 -0.0156639 -0.0856108 -0.6303349 -0.0115548 0.0249662 -0.0358402 -0.7357859 97.9417589|2.8052337|87.9893355|-1.7344738|-2.6118593|92.7782109 -0.000008375 0.000065135 0.000073661 -0.000016035 -0.000002351 -0.000028711 0.000001168 -0.000004527 -0.000011724 0.000041334 -0.000015628 -0.000009247 0.000014798 -0.000007140 0.000000942 -0.000015588 0.000019263 -0.000012227 0.000002635 -0.000007727 0.000000503 -0.000007868 -0.000007147 0.000015994 0.000000608 0.000014654 0.000029303 0.000018120 -0.000006654 -0.000011239 0.000004769 -0.000005904 -0.000001319 0.000015244 0.000000259 0.000024450 0.000000535 0.000010672 -0.000000616 -0.000021716 0.000000736 0.000014031 0.000003319 -0.000006547 0.000008707 0.000003233 -0.000001590 -0.000005140 -0.000003609 0.000031619 0.000007981 -0.000004207 0.000006730 0.000011454 0.000030746 -0.000007051 0.000007327 -0.000008263 -0.000019409 -0.000008023 -0.000008785 -0.000009489 0.000009079 -0.000038136 0.000011194 -0.000009335 -0.000000802 -0.000046699 -0.000025664 0.000005322 0.000002823 0.000006086 -0.000009561 0.000000421 -0.000025529 -0.000009907 0.000009422 -0.000018172 0.000000813 -0.000009444 -0.000005273 -0.000008498 0.000004197 -0.000009437 -0.000010056 -0.000011855 -0.000007260 -0.000007097 0.000014824 -0.000008294 0.000035859 -0.000022789 -0.000012308 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5783,-.8938,1.166;-.3995,-.82,.1527;.1477,-1.8079,2.1584;1.7766,-1.3594,.5562;.8211,.3921,2.7012;-.5933,1.5201,1.0794;-.6248,-.6226,-2.3209;-.8115,2.2513,-.8305;-1.6522,-2.1279,1.7719;-2.0085,1.3388,.4755;-3.0324,-2.268,2.4536;-2.0064,-.2751,-1.6906;3.7093,1.207,.7;2.1989,1.2547,1.0328;-2.958,-.8105,.4763;-4.0601,.0197,-.2522;1.8801,.7344,-2.1823;2.3667,1.7673,-1.1185;.486,2.1129,-1.8907;-.9424,1.3609,-2.1771;1.7449,-1.74,-2.7217;1.463,-1.3308,-1.2496;.7687,.4376,1.742;-1.2964,1.9978,.5942;-2.6103,-2.1027,1.6059;-1.4206,-.0759,-2.4468;2.9075,1.7109,.5308;-3.107,-.0604,-.1465;1.9076,1.6903,-1.9885;-.5451,2.243,-1.8274;1.3204,-1.0681,-2.1791; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5783,-.8938,1.166;-.3995,-.82,.1527;.1477,-1.8079,2.1584;1.7766,-1.3594,.5562;.8211,.3921,2.7012;-.5933,1.5201,1.0794;-.6248,-.6226,-2.3209;-.8115,2.2513,-.8305;-1.6522,-2.1279,1.7719;-2.0085,1.3388,.4755;-3.0324,-2.268,2.4536;-2.0064,-.2751,-1.6906;3.7093,1.207,.7;2.1989,1.2547,1.0328;-2.958,-.8105,.4763;-4.0601,.0197,-.2522;1.8801,.7344,-2.1823;2.3667,1.7673,-1.1185;.486,2.1129,-1.8907;-.9424,1.3609,-2.1771;1.7449,-1.74,-2.7217;1.463,-1.3308,-1.2496;.7687,.4376,1.742;-1.2964,1.9978,.5942;-2.6103,-2.1027,1.6059;-1.4206,-.0759,-2.4468;2.9075,1.7109,.5308;-3.107,-.0604,-.1465;1.9076,1.6903,-1.9885;-.5451,2.243,-1.8274;1.3204,-1.0681,-2.1791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF99 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.0456076669 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) -0.0352430175 0.000000 1.410102 0.000000 1.416250 2.301794 0.000000 1.422927 2.278013 2.328431 0.000000 2.017285 3.074776 2.363938 2.929537 0.000000 2.684576 2.524353 3.576172 3.765843 2.429657 0.000000 3.698579 2.491662 4.697415 3.819285 5.323733 4.019218 0.000000 3.976113 3.251065 5.131373 4.653880 4.312239 2.056686 3.242782 0.000000 2.620062 2.429302 1.868450 3.718190 3.651099 3.861150 4.480273 5.163003 0.000000 3.486051 2.711702 4.169283 4.649049 3.722427 1.549305 3.685360 1.992771 3.718247 0.000000 4.072276 3.784598 3.226765 5.249065 4.689016 4.710404 5.594695 6.011852 1.545806 4.239155 0.000000 3.901748 2.505328 4.669515 4.531537 5.265763 3.590627 1.557883 2.924111 3.943028 2.701275 4.711598 0.000000 3.799212 4.614190 4.888947 3.215981 3.607080 4.330565 5.590797 4.885742 6.404332 5.723676 7.784718 6.370291 0.000000 2.694503 3.439607 3.854099 2.690557 2.329438 2.805135 4.769131 3.678011 5.178670 4.244959 6.464912 5.238500 1.547346 0.000000 3.603866 2.578877 3.670082 4.766989 4.547319 3.374553 3.647458 3.961087 2.262579 2.349736 2.457548 2.426486 6.969458 5.582889 0.000000 4.935612 3.777402 5.182341 6.051655 5.717284 4.005397 4.061261 3.983440 3.808866 2.545329 3.689351 2.524611 7.917042 6.507804 1.560338 0.000000 3.944253 3.614552 5.320353 3.448774 5.008784 4.168127 2.852141 3.372396 6.025379 4.748703 7.391823 4.045428 3.446298 3.272511 5.732549 6.286627 0.000000 3.936897 3.995273 5.333318 3.595739 4.344020 3.694967 4.013274 3.227685 6.299055 4.676145 7.628523 4.860328 2.328797 2.217858 6.127079 6.716249 1.560640 0.000000 4.288620 3.682576 5.646431 4.439556 4.915229 3.215200 2.983557 1.681276 5.997532 3.524282 7.102437 3.457527 4.233414 3.495344 5.100021 5.266200 1.982096 2.062207 0.000000 4.309623 3.237135 5.479632 4.718485 5.277043 3.279043 2.013900 1.619704 5.316970 2.858937 6.243466 2.011264 5.471734 4.492546 3.977231 3.901781 2.891199 3.498026 1.639490 0.000000 4.146249 3.702298 5.135251 3.300038 5.899796 5.526593 2.650342 5.103169 5.646513 5.812820 7.062972 4.157056 4.924585 4.823952 5.762673 6.549263 2.536095 3.906216 4.137623 4.139278 0.000000 2.609394 2.386728 3.684014 1.832996 4.357711 4.216649 2.451150 4.263912 4.412397 4.706830 5.899263 3.653217 3.909865 3.526426 4.774416 5.772672 2.304134 3.229944 3.636579 3.727184 1.553699 0.000000 1.463128 2.339275 2.366769 2.377272 0.961799 1.861617 4.424106 3.521938 3.527475 3.182538 4.719687 4.471207 3.213227 1.793333 4.128928 5.241034 4.089403 3.536068 4.010312 4.374885 5.061553 3.543859 0.000000 3.493283 2.989901 4.360733 4.551473 3.391447 0.978807 3.976877 1.526126 4.305240 0.977484 4.966779 3.300103 5.068862 3.600247 3.265249 3.502479 4.403984 4.050215 3.060181 2.865507 5.849422 4.700412 2.831288 0.000000 3.438257 2.940138 2.828166 4.571550 4.381531 4.179723 4.642493 5.303664 0.972741 3.672005 0.961362 3.817274 7.191079 5.893101 1.751133 3.171594 6.524006 6.867991 6.291569 5.393434 6.150366 5.034019 4.229549 4.423132 0.000000 4.209160 2.890270 5.164037 4.570292 5.634408 3.957960 0.973763 2.898130 4.697023 3.299505 5.605137 0.977050 6.153361 5.194126 3.383465 3.433972 3.408966 4.416508 2.955494 1.538046 3.586838 3.365081 4.754200 3.682810 4.684810 0.000000 3.551594 4.181549 4.759022 3.272123 3.286897 3.548640 5.104359 3.997035 6.088314 4.930374 7.403550 5.746795 0.961971 0.980988 6.384776 7.212562 3.061076 1.736573 3.448034 4.719905 4.882550 3.809018 2.768205 4.214171 6.793068 5.549007 0.000000 3.999798 2.827859 4.354234 5.102021 4.872796 3.212407 3.347473 3.328813 3.173561 1.884508 3.411738 1.908301 6.984575 5.592197 0.986330 0.962298 5.444884 5.852022 4.546935 3.290686 5.743971 4.869886 4.339949 2.839568 2.736530 2.852235 6.306395 0.000000 4.289033 4.026052 5.703637 3.974073 4.985969 3.961714 3.445651 3.008197 6.433580 4.640106 7.733336 4.389842 3.272262 3.066436 6.000290 6.435741 0.975713 0.986775 1.486299 2.875180 3.511511 3.141767 4.096679 4.126788 6.907774 3.795548 2.710574 5.621708 0.000000 4.479097 3.650224 5.725084 4.904026 5.079460 2.995672 2.908948 1.031858 5.769347 2.874425 6.698004 2.914656 5.055765 4.084981 4.522538 4.447400 2.878136 3.034366 1.041232 1.028811 4.680678 4.139955 4.210188 2.547214 5.910788 2.554915 4.214821 3.833293 2.519392 0.000000 3.430854 2.908050 4.553693 2.788293 5.118486 4.580174 2.000512 4.169150 5.056647 4.890919 6.469068 3.454678 4.378545 4.059933 5.042028 5.817703 1.887339 3.202995 3.301154 3.319643 0.962368 0.976399 4.236272 4.892654 5.553962 2.927331 4.193461 4.974755 2.826559 3.816714 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5439,-1.5501,.0991;.7789,-.214,.484;1.7602,-2.2722,.1691;-.4005,-2.0886,1.0172;.432,-2.2583,-1.7864;.2038,.1553,-1.9461;-.27,1.6571,1.7518;-.8547,1.8422,-1.4325;3.0848,-.9692,.3656;1.0752,1.4062,-1.6701;4.4925,-.5846,-.1441;.8781,2.2568,.8862;-3.0283,-2.4866,-.7936;-1.7729,-1.7155,-1.2668;2.8312,1.2262,-.1193;2.9197,2.7314,-.521;-2.7383,.4468,.992;-3.1226,-.1974,-.3766;-2.2365,1.6612,-.4919;-.9335,2.498,.0464;-1.6768,-.0184,3.2478;-.9985,-.669,2.0106;.0143,-1.5667,-1.2647;.2763,1.11,-2.1492;3.7127,-.2299,.2921;.001,2.4571,1.2673;-2.7517,-1.6696,-1.2196;2.2949,2.0154,-.3692;-3.1365,.6522,.1253;-1.5013,2.3331,-.7955;-1.4412,.1412,2.3285; 0.5474486 0.4475431 0.3521622 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= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99433292270 -1012.99433292 1 1.009879360079e+03 -4.642422881340e+03 1.499538823688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT88.200S Wed Mar 13 09:55:33 2024 -24.64879 -24.64614 -24.64156 -19.17671 -19.15951 -19.15038 -19.14600 -19.13682 -19.13670 -19.13427 -19.13425 -19.13338 -6.85933 -1.20306 -1.16080 -1.15544 -1.08535 -1.04823 -1.04361 -1.03280 -1.03180 -1.02705 -1.02394 -1.01478 -1.01274 -0.58395 -0.58157 -0.57199 -0.57071 -0.56493 -0.55670 -0.55224 -0.54926 -0.54419 -0.54362 -0.53088 -0.50606 -0.50169 -0.45548 -0.44665 -0.44093 -0.43560 -0.42781 -0.41924 -0.41816 -0.40880 -0.40457 -0.40162 -0.39525 -0.38753 -0.38484 -0.37355 -0.36593 -0.35282 -0.35008 -0.33810 -0.33559 -0.33467 -0.33331 -0.33207 -0.32714 -0.02054 -0.00288 0.00495 0.02343 0.04081 0.04931 0.06522 0.07980 0.08225 0.09439 0.10050 0.10625 0.11075 0.12343 0.13080 0.13151 0.13614 0.14206 0.14844 0.15335 0.15634 0.16303 0.17485 0.17693 0.17908 0.18550 0.18808 0.19800 0.19960 0.20890 0.21010 0.21376 0.22257 0.22596 0.23027 0.23172 0.23400 0.24257 0.24916 0.25677 0.25951 0.26089 0.26383 0.27083 0.27893 0.28321 0.28602 0.28740 0.29356 0.29880 0.30373 0.30839 0.31299 0.32349 0.32556 0.32947 0.33715 0.35428 0.36453 0.37418 0.37736 0.40294 0.41447 0.42353 0.43474 0.43505 0.45027 0.46011 0.47407 0.48316 0.49476 0.49517 0.50433 0.50844 0.51780 0.53235 0.53640 0.54409 0.55797 0.57313 0.57492 0.57792 0.58353 0.58862 0.59436 0.59944 0.61635 0.63123 0.63167 0.63953 0.65433 0.65801 0.66427 0.67061 0.68692 0.80839 0.92771 0.93511 0.95000 0.95478 0.96243 0.98151 0.98517 0.99179 1.00173 1.00453 1.01060 1.01640 1.02536 1.03256 1.03864 1.04966 1.05527 1.06071 1.06571 1.07191 1.08289 1.08706 1.10148 1.11986 1.12798 1.13247 1.15161 1.16429 1.17752 1.23126 1.24205 1.25259 1.26480 1.27645 1.28311 1.29206 1.30612 1.31411 1.32113 1.32485 1.32884 1.34300 1.35351 1.36394 1.37207 1.37826 1.39370 1.40483 1.40791 1.41885 1.42380 1.43089 1.44420 1.45550 1.48021 1.48631 1.49353 1.51610 1.52603 1.53575 1.55105 1.55555 1.56503 1.57461 1.58260 1.59033 1.60246 1.61431 1.63220 1.63623 1.66141 1.66679 1.69210 1.70871 1.71470 1.72517 1.74306 1.75449 1.76256 1.78620 1.81284 1.81657 1.82369 1.85315 1.91182 1.96814 1.99555 2.03077 2.03343 2.04395 2.04940 2.07823 2.14275 2.16680 2.18354 2.18959 2.21079 2.22404 2.25231 2.27017 2.27356 2.31086 2.31887 2.34763 2.35291 2.37621 2.40853 2.43006 2.44479 2.45522 2.47385 2.50307 2.52468 2.55378 2.65091 2.65998 2.66260 2.68334 2.70757 2.70943 2.71885 2.72612 2.76988 2.78694 2.81562 2.84002 2.87179 2.94310 3.04397 3.06355 3.07323 3.10311 3.10668 3.11106 3.11980 3.12387 3.13077 3.13870 3.14359 3.14475 3.15309 3.15821 3.17206 3.19184 3.20539 3.29134 3.29309 3.29942 3.30539 3.31421 3.32059 3.33090 3.33396 3.35396 3.50160 3.52408 3.66321 3.67392 3.68667 3.69976 3.71419 3.72088 3.75567 3.78476 3.80731 3.81320 3.83135 3.84107 3.85225 3.87039 3.87834 3.88106 3.89300 3.89638 3.90372 3.90970 3.91476 3.92527 3.93049 3.93580 3.95803 3.98263 4.09786 4.22736 4.24286 4.35475 4.65953 4.67663 4.95756 4.97305 4.98713 4.99664 5.00322 5.00674 5.02790 5.11427 5.21861 5.31569 5.37030 5.38529 5.39132 5.39735 5.43374 5.43591 5.50932 5.56712 5.62242 5.63068 5.65195 5.65731 5.67786 5.68088 5.71937 5.74327 5.75371 6.34602 6.40125 6.41600 6.42767 6.46034 6.50205 6.58149 6.65086 6.68322 14.57164 49.86920 49.88314 49.88444 49.89549 49.90874 49.92919 49.94155 49.96385 49.96896 66.84189 66.85698 66.87958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943834 -0.440111 -0.372478 -0.396448 0.310358 0.362432 0.341746 0.449338 0.310482 0.343626 0.276576 0.356705 0.263365 0.388006 0.426132 0.308447 0.337576 0.413978 0.465351 0.434199 0.307595 0.300348 -0.886813 -0.625813 -0.611806 -0.604695 -0.653849 -0.763908 -0.671902 -0.644923 -0.667348 -0.00000 2.6294 -1.0771 0.6838 2.9226 -71.9514 -81.6478 -78.7490 10.3489 -12.9878 2.6107 5.4980 -4.1984 -1.2996 10.3489 -12.9878 2.6107 103.1193 -17.0130 56.9060 13.7280 -11.6107 -2.8627 -10.8473 -19.3825 -24.1514 2.6005 -1643.0655 -1359.8848 -668.3547 81.1077 -132.3449 145.2848 7.4564 -91.0837 7.9230 -439.9316 -441.8424 -373.4255 -20.3647 -28.1953 -17.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9943329 RMSD=2.386e-09 Dipole=-0.4560731,-0.8731027,0.5931553 Quadrupole=10.2600297,-11.4050173,1.1449875,-1.2051936,-5.4663127,4.4989746 PG=C01 [X(B1F3H18O9)] 0 0.5782568506 -0.8938293845 1.1660184696 0 -0.3995451934 -0.8200179725 0.152685637 0 0.1476873447 -1.8079376727 2.1583786989 0 1.7765943586 -1.3594308162 0.5561630696 0 0.8210706402 0.3920735065 2.7012492378 0 -0.5932589675 1.5200865812 1.0793704445 0 -0.6247538003 -0.6226185733 -2.3209141965 0 -0.8115171435 2.2513063609 -0.8305088087 0 -1.6521527121 -2.1278656949 1.7719492136 0 -2.0084786243 1.3387862597 0.4755251454 0 -3.0324325686 -2.2680156726 2.4536392892 0 -2.006408728 -0.2751290943 -1.6906137555 0 3.7092774244 1.2070049941 0.6999560487 0 2.1989034638 1.2546815587 1.0327876638 0 -2.9580165886 -0.8105480726 0.4763198458 0 -4.060104963 0.0197104757 -0.2521898795 0 1.8800558296 0.7343744867 -2.1823246332 0 2.3666600176 1.767348957 -1.1184737644 0 0.4859765995 2.1128547051 -1.8907116819 0 -0.942447026 1.3608608211 -2.1771361445 0 1.7448708069 -1.7400095111 -2.7217023661 0 1.4630233126 -1.330841926 -1.2495866016 0 0.7686792433 0.4376267085 1.7419588003 0 -1.2963963457 1.9978290216 0.5941670008 0 -2.6102845055 -2.1026834825 1.6058935918 0 -1.4206425116 -0.0758722649 -2.4467890963 0 2.9075199341 1.7109360584 0.5307607022 0 -3.1069869538 -0.0603964509 -0.1465179761 0 1.9075688712 1.6902545652 -1.9885412117 0 -0.5451392726 2.2430477779 -1.8273570472 0 1.3203702073 -1.0680652495 -2.1790776955 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5783,-.8938,1.166;-.3995,-.82,.1527;.1477,-1.8079,2.1584;1.7766,-1.3594,.5562;.8211,.3921,2.7012;-.5933,1.5201,1.0794;-.6248,-.6226,-2.3209;-.8115,2.2513,-.8305;-1.6522,-2.1279,1.7719;-2.0085,1.3388,.4755;-3.0324,-2.268,2.4536;-2.0064,-.2751,-1.6906;3.7093,1.207,.7;2.1989,1.2547,1.0328;-2.958,-.8105,.4763;-4.0601,.0197,-.2522;1.8801,.7344,-2.1823;2.3667,1.7673,-1.1185;.486,2.1129,-1.8907;-.9424,1.3609,-2.1771;1.7449,-1.74,-2.7217;1.463,-1.3308,-1.2496;.7687,.4376,1.742;-1.2964,1.9978,.5942;-2.6103,-2.1027,1.6059;-1.4206,-.0759,-2.4468;2.9075,1.7109,.5308;-3.107,-.0604,-.1465;1.9076,1.6903,-1.9885;-.5451,2.243,-1.8274;1.3204,-1.0681,-2.1791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF99 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.0456076669 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) -0.0352430175 0.000000 1.410102 0.000000 1.416250 2.301794 0.000000 1.422927 2.278013 2.328431 0.000000 2.017285 3.074776 2.363938 2.929537 0.000000 2.684576 2.524353 3.576172 3.765843 2.429657 0.000000 3.698579 2.491662 4.697415 3.819285 5.323733 4.019218 0.000000 3.976113 3.251065 5.131373 4.653880 4.312239 2.056686 3.242782 0.000000 2.620062 2.429302 1.868450 3.718190 3.651099 3.861150 4.480273 5.163003 0.000000 3.486051 2.711702 4.169283 4.649049 3.722427 1.549305 3.685360 1.992771 3.718247 0.000000 4.072276 3.784598 3.226765 5.249065 4.689016 4.710404 5.594695 6.011852 1.545806 4.239155 0.000000 3.901748 2.505328 4.669515 4.531537 5.265763 3.590627 1.557883 2.924111 3.943028 2.701275 4.711598 0.000000 3.799212 4.614190 4.888947 3.215981 3.607080 4.330565 5.590797 4.885742 6.404332 5.723676 7.784718 6.370291 0.000000 2.694503 3.439607 3.854099 2.690557 2.329438 2.805135 4.769131 3.678011 5.178670 4.244959 6.464912 5.238500 1.547346 0.000000 3.603866 2.578877 3.670082 4.766989 4.547319 3.374553 3.647458 3.961087 2.262579 2.349736 2.457548 2.426486 6.969458 5.582889 0.000000 4.935612 3.777402 5.182341 6.051655 5.717284 4.005397 4.061261 3.983440 3.808866 2.545329 3.689351 2.524611 7.917042 6.507804 1.560338 0.000000 3.944253 3.614552 5.320353 3.448774 5.008784 4.168127 2.852141 3.372396 6.025379 4.748703 7.391823 4.045428 3.446298 3.272511 5.732549 6.286627 0.000000 3.936897 3.995273 5.333318 3.595739 4.344020 3.694967 4.013274 3.227685 6.299055 4.676145 7.628523 4.860328 2.328797 2.217858 6.127079 6.716249 1.560640 0.000000 4.288620 3.682576 5.646431 4.439556 4.915229 3.215200 2.983557 1.681276 5.997532 3.524282 7.102437 3.457527 4.233414 3.495344 5.100021 5.266200 1.982096 2.062207 0.000000 4.309623 3.237135 5.479632 4.718485 5.277043 3.279043 2.013900 1.619704 5.316970 2.858937 6.243466 2.011264 5.471734 4.492546 3.977231 3.901781 2.891199 3.498026 1.639490 0.000000 4.146249 3.702298 5.135251 3.300038 5.899796 5.526593 2.650342 5.103169 5.646513 5.812820 7.062972 4.157056 4.924585 4.823952 5.762673 6.549263 2.536095 3.906216 4.137623 4.139278 0.000000 2.609394 2.386728 3.684014 1.832996 4.357711 4.216649 2.451150 4.263912 4.412397 4.706830 5.899263 3.653217 3.909865 3.526426 4.774416 5.772672 2.304134 3.229944 3.636579 3.727184 1.553699 0.000000 1.463128 2.339275 2.366769 2.377272 0.961799 1.861617 4.424106 3.521938 3.527475 3.182538 4.719687 4.471207 3.213227 1.793333 4.128928 5.241034 4.089403 3.536068 4.010312 4.374885 5.061553 3.543859 0.000000 3.493283 2.989901 4.360733 4.551473 3.391447 0.978807 3.976877 1.526126 4.305240 0.977484 4.966779 3.300103 5.068862 3.600247 3.265249 3.502479 4.403984 4.050215 3.060181 2.865507 5.849422 4.700412 2.831288 0.000000 3.438257 2.940138 2.828166 4.571550 4.381531 4.179723 4.642493 5.303664 0.972741 3.672005 0.961362 3.817274 7.191079 5.893101 1.751133 3.171594 6.524006 6.867991 6.291569 5.393434 6.150366 5.034019 4.229549 4.423132 0.000000 4.209160 2.890270 5.164037 4.570292 5.634408 3.957960 0.973763 2.898130 4.697023 3.299505 5.605137 0.977050 6.153361 5.194126 3.383465 3.433972 3.408966 4.416508 2.955494 1.538046 3.586838 3.365081 4.754200 3.682810 4.684810 0.000000 3.551594 4.181549 4.759022 3.272123 3.286897 3.548640 5.104359 3.997035 6.088314 4.930374 7.403550 5.746795 0.961971 0.980988 6.384776 7.212562 3.061076 1.736573 3.448034 4.719905 4.882550 3.809018 2.768205 4.214171 6.793068 5.549007 0.000000 3.999798 2.827859 4.354234 5.102021 4.872796 3.212407 3.347473 3.328813 3.173561 1.884508 3.411738 1.908301 6.984575 5.592197 0.986330 0.962298 5.444884 5.852022 4.546935 3.290686 5.743971 4.869886 4.339949 2.839568 2.736530 2.852235 6.306395 0.000000 4.289033 4.026052 5.703637 3.974073 4.985969 3.961714 3.445651 3.008197 6.433580 4.640106 7.733336 4.389842 3.272262 3.066436 6.000290 6.435741 0.975713 0.986775 1.486299 2.875180 3.511511 3.141767 4.096679 4.126788 6.907774 3.795548 2.710574 5.621708 0.000000 4.479097 3.650224 5.725084 4.904026 5.079460 2.995672 2.908948 1.031858 5.769347 2.874425 6.698004 2.914656 5.055765 4.084981 4.522538 4.447400 2.878136 3.034366 1.041232 1.028811 4.680678 4.139955 4.210188 2.547214 5.910788 2.554915 4.214821 3.833293 2.519392 0.000000 3.430854 2.908050 4.553693 2.788293 5.118486 4.580174 2.000512 4.169150 5.056647 4.890919 6.469068 3.454678 4.378545 4.059933 5.042028 5.817703 1.887339 3.202995 3.301154 3.319643 0.962368 0.976399 4.236272 4.892654 5.553962 2.927331 4.193461 4.974755 2.826559 3.816714 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5439,-1.5501,.0991;.7789,-.214,.484;1.7602,-2.2722,.1691;-.4005,-2.0886,1.0172;.432,-2.2583,-1.7864;.2038,.1553,-1.9461;-.27,1.6571,1.7518;-.8547,1.8422,-1.4325;3.0848,-.9692,.3656;1.0752,1.4062,-1.6701;4.4925,-.5846,-.1441;.8781,2.2568,.8862;-3.0283,-2.4866,-.7936;-1.7729,-1.7155,-1.2668;2.8312,1.2262,-.1193;2.9197,2.7314,-.521;-2.7383,.4468,.992;-3.1226,-.1974,-.3766;-2.2365,1.6612,-.4919;-.9335,2.498,.0464;-1.6768,-.0184,3.2478;-.9985,-.669,2.0106;.0143,-1.5667,-1.2647;.2763,1.11,-2.1492;3.7127,-.2299,.2921;.001,2.4571,1.2673;-2.7517,-1.6696,-1.2196;2.2949,2.0154,-.3692;-3.1365,.6522,.1253;-1.5013,2.3331,-.7955;-1.4412,.1412,2.3285; 0.5474486 0.4475431 0.3521622 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= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99433292270 -1012.99433292 1 1.009879360079e+03 -4.642422881340e+03 1.499538823688e+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. PT4948.900S Wed Mar 13 10:07:20 2024 -24.64879 -24.64614 -24.64156 -19.17671 -19.15951 -19.15038 -19.14600 -19.13682 -19.13670 -19.13427 -19.13425 -19.13338 -6.85933 -1.20306 -1.16080 -1.15544 -1.08535 -1.04823 -1.04361 -1.03280 -1.03180 -1.02705 -1.02394 -1.01478 -1.01274 -0.58395 -0.58157 -0.57199 -0.57071 -0.56493 -0.55670 -0.55224 -0.54926 -0.54419 -0.54362 -0.53088 -0.50606 -0.50169 -0.45548 -0.44665 -0.44093 -0.43560 -0.42781 -0.41924 -0.41816 -0.40880 -0.40457 -0.40162 -0.39525 -0.38753 -0.38484 -0.37355 -0.36593 -0.35282 -0.35008 -0.33810 -0.33559 -0.33467 -0.33331 -0.33207 -0.32714 -0.02054 -0.00288 0.00495 0.02343 0.04081 0.04931 0.06522 0.07980 0.08225 0.09439 0.10050 0.10625 0.11075 0.12343 0.13080 0.13151 0.13614 0.14206 0.14844 0.15335 0.15634 0.16303 0.17485 0.17693 0.17908 0.18550 0.18808 0.19800 0.19960 0.20890 0.21010 0.21376 0.22257 0.22596 0.23027 0.23172 0.23400 0.24257 0.24916 0.25677 0.25951 0.26089 0.26383 0.27083 0.27893 0.28321 0.28602 0.28740 0.29356 0.29880 0.30373 0.30839 0.31299 0.32349 0.32556 0.32947 0.33715 0.35428 0.36453 0.37418 0.37736 0.40294 0.41447 0.42353 0.43474 0.43505 0.45027 0.46011 0.47407 0.48316 0.49476 0.49517 0.50433 0.50844 0.51780 0.53235 0.53640 0.54409 0.55797 0.57313 0.57492 0.57792 0.58353 0.58862 0.59436 0.59944 0.61635 0.63123 0.63167 0.63953 0.65433 0.65801 0.66427 0.67061 0.68692 0.80839 0.92771 0.93511 0.95000 0.95478 0.96243 0.98151 0.98517 0.99179 1.00173 1.00453 1.01060 1.01640 1.02536 1.03256 1.03864 1.04966 1.05527 1.06071 1.06571 1.07191 1.08289 1.08706 1.10148 1.11986 1.12798 1.13247 1.15161 1.16429 1.17752 1.23126 1.24205 1.25259 1.26480 1.27645 1.28311 1.29206 1.30612 1.31411 1.32113 1.32485 1.32884 1.34300 1.35351 1.36394 1.37207 1.37826 1.39370 1.40483 1.40791 1.41885 1.42380 1.43089 1.44420 1.45550 1.48021 1.48631 1.49353 1.51610 1.52603 1.53575 1.55105 1.55555 1.56503 1.57461 1.58260 1.59033 1.60246 1.61431 1.63220 1.63623 1.66141 1.66679 1.69210 1.70871 1.71470 1.72517 1.74306 1.75449 1.76256 1.78620 1.81284 1.81657 1.82369 1.85315 1.91182 1.96814 1.99555 2.03077 2.03343 2.04395 2.04940 2.07823 2.14275 2.16680 2.18354 2.18959 2.21079 2.22404 2.25231 2.27017 2.27356 2.31086 2.31887 2.34763 2.35291 2.37621 2.40853 2.43006 2.44479 2.45522 2.47385 2.50307 2.52468 2.55378 2.65091 2.65998 2.66260 2.68334 2.70757 2.70943 2.71885 2.72612 2.76988 2.78694 2.81562 2.84002 2.87179 2.94310 3.04397 3.06355 3.07323 3.10311 3.10668 3.11106 3.11980 3.12387 3.13077 3.13870 3.14359 3.14475 3.15309 3.15821 3.17206 3.19184 3.20539 3.29134 3.29309 3.29942 3.30539 3.31421 3.32059 3.33090 3.33396 3.35396 3.50160 3.52408 3.66321 3.67392 3.68667 3.69976 3.71419 3.72088 3.75567 3.78476 3.80731 3.81320 3.83135 3.84107 3.85225 3.87039 3.87834 3.88106 3.89300 3.89638 3.90372 3.90970 3.91476 3.92527 3.93049 3.93580 3.95803 3.98263 4.09786 4.22736 4.24286 4.35475 4.65953 4.67663 4.95756 4.97305 4.98713 4.99664 5.00322 5.00674 5.02790 5.11427 5.21861 5.31569 5.37030 5.38529 5.39132 5.39735 5.43374 5.43591 5.50932 5.56712 5.62242 5.63068 5.65195 5.65731 5.67786 5.68088 5.71937 5.74327 5.75371 6.34602 6.40125 6.41600 6.42767 6.46034 6.50205 6.58149 6.65086 6.68322 14.57164 49.86920 49.88314 49.88444 49.89549 49.90874 49.92919 49.94155 49.96385 49.96896 66.84189 66.85698 66.87958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.943834 -0.440111 -0.372478 -0.396448 0.310358 0.362432 0.341746 0.449338 0.310482 0.343626 0.276576 0.356705 0.263365 0.388006 0.426132 0.308447 0.337576 0.413978 0.465351 0.434199 0.307595 0.300348 -0.886813 -0.625813 -0.611806 -0.604695 -0.653849 -0.763908 -0.671902 -0.644923 -0.667348 -0.00000 2.6294 -1.0771 0.6838 2.9226 -71.9514 -81.6478 -78.7490 10.3489 -12.9878 2.6107 5.4980 -4.1984 -1.2996 10.3489 -12.9878 2.6107 103.1193 -17.0130 56.9060 13.7280 -11.6107 -2.8627 -10.8473 -19.3825 -24.1514 2.6005 -1643.0655 -1359.8848 -668.3547 81.1077 -132.3449 145.2848 7.4564 -91.0837 7.9230 -439.9316 -441.8424 -373.4255 -20.3647 -28.1953 -17.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9943329 RMSD=2.386e-09 Dipole=-0.4560731,-0.8731027,0.5931553 Quadrupole=10.2600297,-11.4050173,1.1449875,-1.2051936,-5.4663127,4.4989746 PG=C01 [X(B1F3H18O9)] 0 0.5782568506 -0.8938293845 1.1660184696 0 -0.3995451934 -0.8200179725 0.152685637 0 0.1476873447 -1.8079376727 2.1583786989 0 1.7765943586 -1.3594308162 0.5561630696 0 0.8210706402 0.3920735065 2.7012492378 0 -0.5932589675 1.5200865812 1.0793704445 0 -0.6247538003 -0.6226185733 -2.3209141965 0 -0.8115171435 2.2513063609 -0.8305088087 0 -1.6521527121 -2.1278656949 1.7719492136 0 -2.0084786243 1.3387862597 0.4755251454 0 -3.0324325686 -2.2680156726 2.4536392892 0 -2.006408728 -0.2751290943 -1.6906137555 0 3.7092774244 1.2070049941 0.6999560487 0 2.1989034638 1.2546815587 1.0327876638 0 -2.9580165886 -0.8105480726 0.4763198458 0 -4.060104963 0.0197104757 -0.2521898795 0 1.8800558296 0.7343744867 -2.1823246332 0 2.3666600176 1.767348957 -1.1184737644 0 0.4859765995 2.1128547051 -1.8907116819 0 -0.942447026 1.3608608211 -2.1771361445 0 1.7448708069 -1.7400095111 -2.7217023661 0 1.4630233126 -1.330841926 -1.2495866016 0 0.7686792433 0.4376267085 1.7419588003 0 -1.2963963457 1.9978290216 0.5941670008 0 -2.6102845055 -2.1026834825 1.6058935918 0 -1.4206425116 -0.0758722649 -2.4467890963 0 2.9075199341 1.7109360584 0.5307607022 0 -3.1069869538 -0.0603964509 -0.1465179761 0 1.9075688712 1.6902545652 -1.9885412117 0 -0.5451392726 2.2430477779 -1.8273570472 0 1.3203702073 -1.0680652495 -2.1790776955 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5783,-.8938,1.166;-.3995,-.82,.1527;.1477,-1.8079,2.1584;1.7766,-1.3594,.5562;.8211,.3921,2.7012;-.5933,1.5201,1.0794;-.6248,-.6226,-2.3209;-.8115,2.2513,-.8305;-1.6522,-2.1279,1.7719;-2.0085,1.3388,.4755;-3.0324,-2.268,2.4536;-2.0064,-.2751,-1.6906;3.7093,1.207,.7;2.1989,1.2547,1.0328;-2.958,-.8105,.4763;-4.0601,.0197,-.2522;1.8801,.7344,-2.1823;2.3667,1.7673,-1.1185;.486,2.1129,-1.8907;-.9424,1.3609,-2.1771;1.7449,-1.74,-2.7217;1.463,-1.3308,-1.2496;.7687,.4376,1.742;-1.2964,1.9978,.5942;-2.6103,-2.1027,1.6059;-1.4206,-.0759,-2.4468;2.9075,1.7109,.5308;-3.107,-.0604,-.1465;1.9076,1.6903,-1.9885;-.5451,2.243,-1.8274;1.3204,-1.0681,-2.1791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF99 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1120.0456076669 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) -0.0352430175 0.000000 1.410102 0.000000 1.416250 2.301794 0.000000 1.422927 2.278013 2.328431 0.000000 2.017285 3.074776 2.363938 2.929537 0.000000 2.684576 2.524353 3.576172 3.765843 2.429657 0.000000 3.698579 2.491662 4.697415 3.819285 5.323733 4.019218 0.000000 3.976113 3.251065 5.131373 4.653880 4.312239 2.056686 3.242782 0.000000 2.620062 2.429302 1.868450 3.718190 3.651099 3.861150 4.480273 5.163003 0.000000 3.486051 2.711702 4.169283 4.649049 3.722427 1.549305 3.685360 1.992771 3.718247 0.000000 4.072276 3.784598 3.226765 5.249065 4.689016 4.710404 5.594695 6.011852 1.545806 4.239155 0.000000 3.901748 2.505328 4.669515 4.531537 5.265763 3.590627 1.557883 2.924111 3.943028 2.701275 4.711598 0.000000 3.799212 4.614190 4.888947 3.215981 3.607080 4.330565 5.590797 4.885742 6.404332 5.723676 7.784718 6.370291 0.000000 2.694503 3.439607 3.854099 2.690557 2.329438 2.805135 4.769131 3.678011 5.178670 4.244959 6.464912 5.238500 1.547346 0.000000 3.603866 2.578877 3.670082 4.766989 4.547319 3.374553 3.647458 3.961087 2.262579 2.349736 2.457548 2.426486 6.969458 5.582889 0.000000 4.935612 3.777402 5.182341 6.051655 5.717284 4.005397 4.061261 3.983440 3.808866 2.545329 3.689351 2.524611 7.917042 6.507804 1.560338 0.000000 3.944253 3.614552 5.320353 3.448774 5.008784 4.168127 2.852141 3.372396 6.025379 4.748703 7.391823 4.045428 3.446298 3.272511 5.732549 6.286627 0.000000 3.936897 3.995273 5.333318 3.595739 4.344020 3.694967 4.013274 3.227685 6.299055 4.676145 7.628523 4.860328 2.328797 2.217858 6.127079 6.716249 1.560640 0.000000 4.288620 3.682576 5.646431 4.439556 4.915229 3.215200 2.983557 1.681276 5.997532 3.524282 7.102437 3.457527 4.233414 3.495344 5.100021 5.266200 1.982096 2.062207 0.000000 4.309623 3.237135 5.479632 4.718485 5.277043 3.279043 2.013900 1.619704 5.316970 2.858937 6.243466 2.011264 5.471734 4.492546 3.977231 3.901781 2.891199 3.498026 1.639490 0.000000 4.146249 3.702298 5.135251 3.300038 5.899796 5.526593 2.650342 5.103169 5.646513 5.812820 7.062972 4.157056 4.924585 4.823952 5.762673 6.549263 2.536095 3.906216 4.137623 4.139278 0.000000 2.609394 2.386728 3.684014 1.832996 4.357711 4.216649 2.451150 4.263912 4.412397 4.706830 5.899263 3.653217 3.909865 3.526426 4.774416 5.772672 2.304134 3.229944 3.636579 3.727184 1.553699 0.000000 1.463128 2.339275 2.366769 2.377272 0.961799 1.861617 4.424106 3.521938 3.527475 3.182538 4.719687 4.471207 3.213227 1.793333 4.128928 5.241034 4.089403 3.536068 4.010312 4.374885 5.061553 3.543859 0.000000 3.493283 2.989901 4.360733 4.551473 3.391447 0.978807 3.976877 1.526126 4.305240 0.977484 4.966779 3.300103 5.068862 3.600247 3.265249 3.502479 4.403984 4.050215 3.060181 2.865507 5.849422 4.700412 2.831288 0.000000 3.438257 2.940138 2.828166 4.571550 4.381531 4.179723 4.642493 5.303664 0.972741 3.672005 0.961362 3.817274 7.191079 5.893101 1.751133 3.171594 6.524006 6.867991 6.291569 5.393434 6.150366 5.034019 4.229549 4.423132 0.000000 4.209160 2.890270 5.164037 4.570292 5.634408 3.957960 0.973763 2.898130 4.697023 3.299505 5.605137 0.977050 6.153361 5.194126 3.383465 3.433972 3.408966 4.416508 2.955494 1.538046 3.586838 3.365081 4.754200 3.682810 4.684810 0.000000 3.551594 4.181549 4.759022 3.272123 3.286897 3.548640 5.104359 3.997035 6.088314 4.930374 7.403550 5.746795 0.961971 0.980988 6.384776 7.212562 3.061076 1.736573 3.448034 4.719905 4.882550 3.809018 2.768205 4.214171 6.793068 5.549007 0.000000 3.999798 2.827859 4.354234 5.102021 4.872796 3.212407 3.347473 3.328813 3.173561 1.884508 3.411738 1.908301 6.984575 5.592197 0.986330 0.962298 5.444884 5.852022 4.546935 3.290686 5.743971 4.869886 4.339949 2.839568 2.736530 2.852235 6.306395 0.000000 4.289033 4.026052 5.703637 3.974073 4.985969 3.961714 3.445651 3.008197 6.433580 4.640106 7.733336 4.389842 3.272262 3.066436 6.000290 6.435741 0.975713 0.986775 1.486299 2.875180 3.511511 3.141767 4.096679 4.126788 6.907774 3.795548 2.710574 5.621708 0.000000 4.479097 3.650224 5.725084 4.904026 5.079460 2.995672 2.908948 1.031858 5.769347 2.874425 6.698004 2.914656 5.055765 4.084981 4.522538 4.447400 2.878136 3.034366 1.041232 1.028811 4.680678 4.139955 4.210188 2.547214 5.910788 2.554915 4.214821 3.833293 2.519392 0.000000 3.430854 2.908050 4.553693 2.788293 5.118486 4.580174 2.000512 4.169150 5.056647 4.890919 6.469068 3.454678 4.378545 4.059933 5.042028 5.817703 1.887339 3.202995 3.301154 3.319643 0.962368 0.976399 4.236272 4.892654 5.553962 2.927331 4.193461 4.974755 2.826559 3.816714 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5439,-1.5501,.0991;.7789,-.214,.484;1.7602,-2.2722,.1691;-.4005,-2.0886,1.0172;.432,-2.2583,-1.7864;.2038,.1553,-1.9461;-.27,1.6571,1.7518;-.8547,1.8422,-1.4325;3.0848,-.9692,.3656;1.0752,1.4062,-1.6701;4.4925,-.5846,-.1441;.8781,2.2568,.8862;-3.0283,-2.4866,-.7936;-1.7729,-1.7155,-1.2668;2.8312,1.2262,-.1193;2.9197,2.7314,-.521;-2.7383,.4468,.992;-3.1226,-.1974,-.3766;-2.2365,1.6612,-.4919;-.9335,2.498,.0464;-1.6768,-.0184,3.2478;-.9985,-.669,2.0106;.0143,-1.5667,-1.2647;.2763,1.11,-2.1492;3.7127,-.2299,.2921;.001,2.4571,1.2673;-2.7517,-1.6696,-1.2196;2.2949,2.0154,-.3692;-3.1365,.6522,.1253;-1.5013,2.3331,-.7955;-1.4412,.1412,2.3285; 0.5474486 0.4475431 0.3521622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.40D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00143420889 -1013.04412368601 -0.042689477126 -1013.04434382880 -0.000220142789 -1013.04466989651 -0.000326067703 -1013.04468813930 -0.000018242796 -1013.04468954590 -0.000001406599 -1013.04468966643 -0.000000120532 -1013.04468968559 -0.000000019154 -1013.04468968566 -0.000000000070 -1013.04468968573 -0.000000000075 -1013.04468969 10 1.009729889473e+03 -4.642693022957e+03 1.499908079148e+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. PT3076.500S Wed Mar 13 10:13:46 2024 -24.64479 -24.64205 -24.63678 -19.17603 -19.15696 -19.14894 -19.14383 -19.13675 -19.13348 -19.13282 -19.13272 -19.13252 -6.84690 -1.19674 -1.15543 -1.14985 -1.08348 -1.04481 -1.04110 -1.02994 -1.02877 -1.02480 -1.02144 -1.01222 -1.00934 -0.57984 -0.57850 -0.56948 -0.56806 -0.56179 -0.55351 -0.54951 -0.54753 -0.54207 -0.54126 -0.52599 -0.50094 -0.49639 -0.45418 -0.44459 -0.43920 -0.43370 -0.42536 -0.41774 -0.41653 -0.40712 -0.40316 -0.39991 -0.39416 -0.38527 -0.38227 -0.37053 -0.36296 -0.35095 -0.34909 -0.33685 -0.33523 -0.33461 -0.33291 -0.32995 -0.32667 -0.01944 -0.00204 0.00498 0.02310 0.04045 0.04865 0.06412 0.07868 0.08068 0.09345 0.10040 0.10550 0.11042 0.12267 0.12946 0.13006 0.13542 0.13959 0.14677 0.15106 0.15454 0.16166 0.17199 0.17519 0.17796 0.18147 0.18566 0.19197 0.19591 0.20240 0.20532 0.21124 0.21682 0.22330 0.22470 0.22648 0.23074 0.24010 0.24102 0.24881 0.25680 0.25915 0.26138 0.26836 0.27374 0.27935 0.28112 0.28266 0.29099 0.29313 0.29827 0.30173 0.30484 0.31259 0.31875 0.32015 0.32518 0.34440 0.35274 0.36321 0.36813 0.38319 0.38696 0.40561 0.41443 0.41747 0.42059 0.42870 0.43159 0.44972 0.45012 0.45715 0.46959 0.47145 0.47586 0.48419 0.48877 0.49907 0.50805 0.51121 0.52985 0.53525 0.53786 0.54281 0.54762 0.55608 0.55788 0.56221 0.57980 0.58110 0.58524 0.59908 0.60730 0.61423 0.62070 0.62785 0.63550 0.64263 0.65444 0.66130 0.66650 0.68373 0.69461 0.70852 0.71427 0.72262 0.73741 0.74504 0.75059 0.76428 0.76592 0.77728 0.78993 0.81176 0.81691 0.82817 0.84047 0.85107 0.85334 0.85888 0.86491 0.86789 0.87970 0.88472 0.89543 0.90074 0.91033 0.91547 0.92046 0.93108 0.93410 0.94207 0.95106 0.95400 0.96160 0.96952 0.97231 0.98396 0.98747 0.99226 0.99762 1.00065 1.01229 1.02318 1.02548 1.02688 1.03655 1.04197 1.05382 1.05441 1.06230 1.07342 1.07780 1.08754 1.09640 1.10252 1.10630 1.11146 1.11730 1.12518 1.13064 1.13646 1.14371 1.14818 1.15051 1.15950 1.17633 1.18412 1.18990 1.19922 1.20328 1.22396 1.22833 1.23250 1.24112 1.25179 1.25871 1.26739 1.27501 1.28492 1.29364 1.29805 1.31052 1.31272 1.32279 1.32958 1.33716 1.34140 1.35209 1.35644 1.36320 1.37215 1.38345 1.39224 1.39801 1.40285 1.41651 1.42533 1.43240 1.44090 1.44320 1.45552 1.47156 1.47814 1.49003 1.49237 1.49847 1.51023 1.51135 1.52234 1.53333 1.54538 1.55110 1.56344 1.57055 1.57952 1.58883 1.59590 1.60617 1.61066 1.63077 1.64736 1.65890 1.66636 1.67669 1.70701 1.70993 1.71559 1.71875 1.73885 1.74977 1.75918 1.77456 1.78631 1.80042 1.80352 1.82666 1.83744 1.85011 1.87338 1.89735 1.93163 1.94081 1.96790 1.98410 1.99861 2.00723 2.01621 2.02852 2.04670 2.06584 2.07766 2.09392 2.12170 2.16089 2.18404 2.19684 2.20056 2.21577 2.23174 2.24669 2.26081 2.32081 2.33260 2.36731 2.38437 2.40444 2.44210 2.50111 2.52972 2.58119 2.66212 2.68098 2.70556 2.72894 2.73374 2.75219 2.75783 2.77184 2.78428 2.80548 2.81405 2.82487 2.84017 2.85424 2.87647 2.88406 2.91922 2.94901 2.96306 3.00521 3.01167 3.04417 3.06675 3.13573 3.14440 3.15999 3.18679 3.19622 3.20938 3.22799 3.24072 3.25770 3.27195 3.28976 3.31168 3.31389 3.33361 3.33976 3.35071 3.36767 3.37781 3.38270 3.39889 3.40650 3.41728 3.42603 3.43421 3.43805 3.44579 3.45308 3.46302 3.46875 3.47320 3.47462 3.48828 3.49355 3.50830 3.51197 3.52500 3.53559 3.54789 3.55446 3.57877 3.58258 3.59234 3.60886 3.62798 3.64478 3.75342 3.77928 3.78881 3.82226 3.82803 3.86804 3.89083 3.92960 3.95271 3.98066 4.00500 4.01704 4.02202 4.02601 4.06869 4.07968 4.08615 4.09785 4.12294 4.14308 4.15360 4.16313 4.18311 4.20649 4.22463 4.23140 4.26708 4.27826 4.30235 4.31237 4.31518 4.33336 4.33409 4.33934 4.35738 4.39686 4.42066 4.43812 4.61010 4.62205 4.63527 4.64028 4.65152 4.66027 4.68420 4.69916 4.70103 4.71489 4.72073 4.72598 4.74283 4.75463 4.75731 4.77036 4.78356 4.79654 4.82748 4.82946 4.84104 4.85402 4.86040 4.87931 4.89312 4.89927 4.90153 4.92116 4.93160 4.97624 5.00252 5.00940 5.03130 5.04146 5.06505 5.07548 5.08795 5.09694 5.10800 5.10930 5.11563 5.12331 5.13986 5.16074 5.16610 5.16991 5.17752 5.18704 5.21392 5.23031 5.24454 5.24749 5.25914 5.26345 5.27568 5.28507 5.28915 5.30367 5.31546 5.33358 5.33942 5.36455 5.36865 5.37701 5.38410 5.39055 5.39808 5.40222 5.41085 5.41964 5.43154 5.43627 5.44718 5.45147 5.47061 5.48112 5.50490 5.51824 5.53096 5.54613 5.55382 5.56351 5.57402 5.58028 5.58227 5.58325 5.59392 5.60624 5.61379 5.62487 5.62674 5.65076 5.66913 5.68935 5.72196 5.72522 5.74733 5.74942 5.75849 5.77732 5.79656 5.80311 5.81920 5.83028 5.86103 5.91236 5.92205 5.94681 5.97250 6.10165 6.46861 6.51556 6.54610 6.58477 6.59955 6.61055 6.65683 6.65868 6.66590 6.69567 6.70053 6.70867 6.73536 6.75411 6.75474 6.79250 6.84035 6.86548 6.87230 6.93489 6.94964 6.95809 6.96822 6.97361 6.99635 7.00421 7.00709 7.01199 7.02581 7.03588 7.04844 7.05995 7.07310 7.08537 7.11659 7.13576 7.14275 7.15819 7.19159 7.25543 7.35589 7.38124 7.41076 7.46001 7.49907 7.69139 8.04618 8.10168 14.35046 14.35190 14.36713 14.37014 14.38578 14.38929 14.40245 14.40669 14.40843 14.41099 14.41680 14.41893 14.42763 14.43127 14.43301 14.43856 14.44109 14.45248 14.45645 14.46319 14.46685 14.47324 14.48790 14.49467 14.50675 14.53852 14.57017 14.64731 14.65894 14.66200 14.66947 14.67642 14.68164 14.68654 14.70619 14.82685 14.87644 14.96350 15.04583 15.04931 15.05446 15.05835 15.06647 15.07277 15.07673 16.04761 19.35348 19.37021 19.37959 19.38670 19.40696 19.41202 19.43257 19.44031 19.47547 19.49213 19.49681 19.52233 19.60135 19.63913 19.67885 49.99895 50.00748 50.01941 50.02828 50.03571 50.06050 50.07568 50.09737 50.18988 66.99307 67.08069 67.08930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.088479 -0.291196 -0.439955 -0.485265 0.253017 0.380695 0.343786 0.523768 0.326274 0.352122 0.234772 0.368109 0.229412 0.445075 0.449781 0.274386 0.335283 0.434112 0.557768 0.507952 0.277230 0.313665 -0.931061 -0.710910 -0.609642 -0.684412 -0.685233 -0.716130 -0.733329 -0.783213 -0.625341 -0.00000 2.3520 -0.7135 0.5854 2.5266 -71.2721 -80.5768 -78.0491 9.8521 -12.2694 2.5152 5.3606 -3.9442 -1.4164 9.8521 -12.2694 2.5152 97.7062 -14.1989 54.4183 12.7156 -9.7911 -3.1049 -11.2916 -17.8754 -23.2976 2.4280 -1628.6593 -1345.4429 -663.6660 78.6836 -123.8257 139.0720 6.3389 -88.4425 6.9656 -438.8352 -438.6504 -369.5714 -19.1296 -27.2717 -17.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0446897 RMSD=1.760e-09 Dipole=-0.4731548,-0.7365144,0.4709465 Quadrupole=9.8118085,-10.8719236,1.0601151,-1.0568777,-5.164093,4.1921849 PG=C01 [X(B1F3H18O9)] 0 0.5782568506 -0.8938293845 1.1660184696 0 -0.3995451934 -0.8200179725 0.152685637 0 0.1476873447 -1.8079376727 2.1583786989 0 1.7765943586 -1.3594308162 0.5561630696 0 0.8210706402 0.3920735065 2.7012492378 0 -0.5932589675 1.5200865812 1.0793704445 0 -0.6247538003 -0.6226185733 -2.3209141965 0 -0.8115171435 2.2513063609 -0.8305088087 0 -1.6521527121 -2.1278656949 1.7719492136 0 -2.0084786243 1.3387862597 0.4755251454 0 -3.0324325686 -2.2680156726 2.4536392892 0 -2.006408728 -0.2751290943 -1.6906137555 0 3.7092774244 1.2070049941 0.6999560487 0 2.1989034638 1.2546815587 1.0327876638 0 -2.9580165886 -0.8105480726 0.4763198458 0 -4.060104963 0.0197104757 -0.2521898795 0 1.8800558296 0.7343744867 -2.1823246332 0 2.3666600176 1.767348957 -1.1184737644 0 0.4859765995 2.1128547051 -1.8907116819 0 -0.942447026 1.3608608211 -2.1771361445 0 1.7448708069 -1.7400095111 -2.7217023661 0 1.4630233126 -1.330841926 -1.2495866016 0 0.7686792433 0.4376267085 1.7419588003 0 -1.2963963457 1.9978290216 0.5941670008 0 -2.6102845055 -2.1026834825 1.6058935918 0 -1.4206425116 -0.0758722649 -2.4467890963 0 2.9075199341 1.7109360584 0.5307607022 0 -3.1069869538 -0.0603964509 -0.1465179761 0 1.9075688712 1.6902545652 -1.9885412117 0 -0.5451392726 2.2430477779 -1.8273570472 0 1.3203702073 -1.0680652495 -2.1790776955