Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF205 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3248,-1.8308,-1.6842;-.5281,-1.4076,-1.4731;.989,-1.2048,-1.3362;-2.8564,2.3193,-.2735;-1.6121,-1.2579,.824;1.636,.0249,.4009;-.0108,2.765,.8601;.1896,1.9229,1.3099;-2.0527,-.5974,-.7928;-2.907,-.8668,-1.1433;.6967,2.837,.1873;-2.0625,.3937,-.7847;-1.1854,-1.6068,1.6327;-.6541,-2.3604,1.3006;-2.0526,2.0668,-.7379;-1.3165,2.3379,-.1346;2.0837,-.0284,-.4777;2.9558,-.3951,-.2994;.7075,.2386,1.8204;-.0061,-.4556,1.8118;1.2038,.1046,2.6339;.3568,-3.5677,.4108;.3808,-3.0035,-.3967;-.2555,-4.2741,.1898;1.9623,2.6582,-1.1108;1.4142,2.6849,-1.9006;2.0941,1.7029,-.943; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211525/Gau-29531.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211525/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF205 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 17 17 19 19 22 22 25 25 2 3 23 9 17 15 9 13 17 19 8 11 16 19 10 12 25 15 14 20 22 16 18 27 20 21 23 24 26 27 0.9753 0.9768 1.7424 1.8557 1.8218 0.9621 1.8012 0.9787 0.9875 1.7096 0.9755 0.9791 1.6961 1.8346 0.9619 0.9912 1.8218 1.6738 0.98 1.6578 1.8087 0.9896 0.9628 1.7928 0.9955 0.9624 0.9853 0.9606 0.9617 0.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 2 2 2 5 5 10 5 5 14 4 4 12 3 3 3 6 6 18 6 6 6 8 8 20 14 14 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 23 11 16 16 5 10 12 10 12 12 14 20 20 12 16 16 6 18 27 18 27 27 8 20 21 20 21 21 23 24 24 26 27 27 103.852 99.2213 98.4097 103.4098 102.1876 99.8938 88.1647 118.2817 116.5941 116.2051 111.2103 105.9185 103.3243 98.733 100.6619 105.7203 104.7913 107.1696 100.4701 112.6845 120.3143 105.4573 100.4506 114.2421 92.1231 107.1575 113.8552 115.8106 120.5681 106.2551 91.9814 104.3443 104.3631 100.7471 93.8489 104.1634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 9 17 7 7 9 13 7 13 1 17 1 1 9 17 7 7 9 13 7 13 1 17 2 3 5 6 8 11 12 14 16 20 23 27 2 3 5 6 8 11 12 14 16 20 23 27 9 17 13 19 19 25 15 22 15 19 22 25 9 17 13 19 19 25 15 22 15 19 22 25 6 4 6 2 9 1 6 2 1 1 5 4 6 4 6 2 9 1 6 2 1 1 5 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.6788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2213 169.1202 176.2693 174.8097 169.977 178.7937 169.5934 177.9104 174.5834 172.3978 171.2317 185.5886 173.566 184.4222 186.5233 169.0884 181.1771 180.807 178.0493 181.1167 178.1391 182.6956 176.2309 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 3 3 3 23 23 23 2 2 2 23 23 23 2 2 3 3 8 8 11 11 11 11 11 16 16 16 8 8 16 16 2 2 10 10 12 12 2 2 5 5 10 10 5 5 5 14 14 14 5 5 20 20 3 3 3 18 18 18 27 27 27 3 3 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 17 17 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 5 10 12 5 10 12 6 18 27 6 18 27 14 24 14 24 4 12 4 12 6 20 21 6 20 21 26 27 26 27 14 20 14 20 14 20 4 16 4 16 4 16 6 8 21 6 8 21 23 24 23 24 8 20 21 8 20 21 8 20 21 11 26 11 26 11 26 -76.0599 166.1658 35.3108 23.461 -94.3133 134.8316 49.2872 160.009 -57.8418 -51.1253 59.5965 -158.2543 -27.5968 76.4549 77.3943 -178.554 97.2134 -15.0832 -156.8752 90.8282 -16.8283 -125.0711 100.7179 84.4803 -23.7625 -157.9735 120.473 15.9588 16.9946 -87.5196 -25.1106 76.2874 94.4476 -164.1544 -141.5402 -40.1422 -173.7841 -62.5896 -75.3928 35.8017 51.716 162.9105 -63.2016 35.8209 174.8341 41.6993 140.7219 -80.265 29.0027 -75.4237 -70.9988 -175.4253 -107.2287 9.7907 128.2586 134.4336 -108.547 9.921 15.2157 132.2351 -109.297 90.0121 -10.532 -16.6071 -117.1512 -128.2486 131.2073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 599.9835636873 27 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= 306 RedAO= T EigKep= 2.04D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 27 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00103 0.00220 0.00260 0.00318 0.00367 0.00410 0.00460 0.00475 0.00643 0.00730 0.00885 0.01032 0.01318 0.01373 0.01542 0.01655 0.01808 0.02489 0.03240 0.03316 0.03460 0.03533 0.03668 0.04104 0.04130 0.04321 0.04485 0.04559 0.04649 0.04846 0.05174 0.05325 0.05367 0.05528 0.05597 0.05776 0.05921 0.06033 0.06094 0.06202 0.06317 0.06489 0.06651 0.06840 0.06970 0.07089 0.07330 0.07521 0.07618 0.07811 0.07962 0.08406 0.08611 0.09358 0.10074 0.11110 0.42280 0.44952 0.45603 0.46958 0.47526 0.47916 0.48917 0.49249 0.49856 0.50532 0.51017 0.52010 0.54914 0.54971 0.55056 0.55121 0.55281 0.60423 -2.61045195e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 1.84985 1.85088 3.36694 3.47485 3.45901 1.82374 3.43340 1.85274 1.86277 3.33322 1.85027 1.85229 3.28294 3.44647 1.82359 1.86815 3.47549 3.27599 1.85192 3.26762 3.48998 1.86934 1.82442 3.38814 1.87287 1.82376 1.86347 1.82349 1.82379 1.85624 1.82865 1.74965 1.74015 1.81688 1.83431 1.79600 1.48834 2.05985 2.02761 2.07211 1.95228 1.85273 1.80844 1.74531 1.78088 1.92162 1.83929 1.84339 1.74347 1.98859 1.97375 1.85007 1.81719 2.04805 1.53963 1.88939 2.06366 2.00880 2.08947 1.85751 1.57894 1.94369 1.83584 1.91101 1.60780 1.83334 3.10077 3.09940 2.99062 3.00143 3.08654 2.99922 3.06417 2.93356 3.07675 3.03603 2.99769 2.99473 3.25394 3.05135 3.21178 3.27106 3.02391 3.20395 3.15094 3.07838 3.17568 3.08815 3.22903 3.03056 -1.28691 2.91899 0.65129 0.48808 -1.58921 2.42628 0.84868 2.79739 -1.05996 -0.93580 1.01290 -2.84445 -0.46631 1.46793 1.38761 -2.96133 1.71114 -0.33072 -2.68494 1.55638 -0.21835 -2.10666 1.88934 1.63378 -0.25453 -2.54173 2.11593 0.27156 0.23675 -1.60762 -0.54662 1.25790 1.51487 -2.96379 -2.55602 -0.75150 -2.93354 -0.96352 -1.29536 0.67466 1.00459 2.97461 -1.13188 0.51575 2.90755 0.71302 2.36065 -1.53074 0.50396 -1.32722 -1.26384 -3.09501 -1.77260 0.23260 2.37197 2.43118 -1.84681 0.29257 0.23255 2.23775 -1.90606 1.51524 -0.38708 -0.32860 -2.23093 -2.34372 2.03714 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 -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 -0.00005 0.00004 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00006 0.00000 0.00000 -0.00004 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00009 0.00001 -0.00008 0.00002 -0.00001 0.00008 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00021 0.00001 0.00006 0.00012 0.00003 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00008 -0.00011 -0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00009 -0.00005 -0.00001 -0.00001 -0.00004 0.00006 -0.00003 0.00001 0.00008 -0.00001 0.00007 -0.00001 -0.00000 0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00006 0.00004 0.00006 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00013 0.00002 -0.00011 -0.00006 -0.00006 -0.00009 -0.00008 0.00019 0.00016 0.00018 0.00009 0.00006 0.00009 -0.00024 -0.00022 -0.00024 -0.00022 0.00002 -0.00001 -0.00007 -0.00010 0.00000 -0.00003 0.00006 0.00004 0.00010 0.00009 0.00014 0.00013 -0.00012 -0.00007 -0.00010 -0.00011 -0.00006 -0.00009 0.00005 0.00008 0.00003 0.00006 0.00004 0.00008 0.00006 -0.00000 0.00004 0.00002 -0.00019 -0.00015 -0.00016 0.00013 0.00020 0.00018 0.00024 0.00005 0.00011 -0.00001 -0.00000 -0.00000 0.00015 0.00016 -0.00000 0.00017 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00012 0.00019 -0.00000 -0.00001 0.00021 0.00003 -0.00000 0.00013 0.00010 -0.00001 -0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00005 0.00008 -0.00001 -0.00001 0.00001 -0.00003 -0.00007 0.00003 -0.00002 0.00000 0.00007 -0.00000 0.00012 -0.00001 0.00004 0.00004 0.00002 -0.00007 0.00005 -0.00015 0.00002 0.00011 0.00005 0.00001 -0.00003 -0.00004 0.00004 -0.00002 0.00003 -0.00007 -0.00005 0.00002 -0.00013 -0.00012 0.00003 -0.00010 0.00017 -0.00003 0.00004 0.00004 -0.00002 -0.00011 0.00007 -0.00002 -0.00006 0.00004 0.00023 -0.00008 0.00000 0.00008 0.00011 0.00001 -0.00000 -0.00008 -0.00001 0.00016 -0.00017 0.00004 -0.00007 0.00003 0.00008 0.00002 0.00010 0.00015 0.00009 0.00004 0.00004 -0.00002 0.00006 0.00006 -0.00001 -0.00014 -0.00022 -0.00012 -0.00020 0.00027 0.00015 0.00025 0.00013 -0.00004 -0.00001 -0.00009 -0.00003 0.00000 -0.00008 0.00007 0.00010 0.00008 0.00011 -0.00001 -0.00000 -0.00013 -0.00012 -0.00003 -0.00001 -0.00026 -0.00018 -0.00032 -0.00024 -0.00024 -0.00016 -0.00009 -0.00012 -0.00009 -0.00007 -0.00011 -0.00007 0.00005 0.00005 -0.00009 -0.00009 0.00011 0.00015 0.00017 0.00006 0.00009 0.00011 -0.00004 -0.00001 0.00001 -0.00004 0.00010 0.00000 0.00014 -0.00010 0.00004 -0.00001 -0.00000 -0.00005 0.00019 0.00019 0.00000 0.00021 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00014 0.00022 -0.00000 -0.00001 0.00022 0.00001 0.00001 0.00019 0.00004 -0.00001 -0.00000 -0.00008 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00001 0.00002 -0.00008 -0.00002 -0.00014 0.00005 -0.00003 0.00008 0.00006 -0.00000 0.00014 -0.00003 0.00004 0.00003 0.00003 -0.00008 0.00009 -0.00036 0.00003 0.00016 0.00017 0.00004 -0.00003 -0.00006 0.00008 -0.00005 0.00002 -0.00015 -0.00017 0.00002 -0.00019 -0.00012 0.00002 -0.00008 0.00017 -0.00011 -0.00000 0.00003 -0.00003 -0.00014 0.00013 -0.00005 -0.00005 0.00012 0.00022 -0.00000 -0.00001 0.00008 0.00014 0.00002 -0.00002 -0.00005 0.00002 0.00014 -0.00018 0.00005 -0.00001 -0.00001 0.00006 0.00006 0.00007 0.00015 0.00015 0.00008 0.00010 0.00002 0.00006 0.00008 -0.00000 -0.00014 -0.00034 -0.00010 -0.00031 0.00021 0.00009 0.00016 0.00005 0.00015 0.00015 0.00009 0.00007 0.00007 0.00001 -0.00017 -0.00013 -0.00016 -0.00012 0.00001 -0.00001 -0.00021 -0.00023 -0.00002 -0.00004 -0.00021 -0.00014 -0.00022 -0.00015 -0.00010 -0.00004 -0.00021 -0.00019 -0.00019 -0.00019 -0.00017 -0.00017 0.00010 0.00013 -0.00006 -0.00003 0.00015 0.00023 0.00023 0.00005 0.00013 0.00013 -0.00023 -0.00015 -0.00015 0.00010 0.00030 0.00018 0.00038 -0.00005 0.00015 1.84984 1.85088 3.36689 3.47504 3.45919 1.82374 3.43360 1.85273 1.86277 3.33323 1.85026 1.85229 3.28307 3.44669 1.82359 1.86814 3.47572 3.27600 1.85193 3.26780 3.49002 1.86933 1.82442 3.38806 1.87285 1.82377 1.86348 1.82349 1.82380 1.85625 1.82866 1.74963 1.74024 1.81687 1.83432 1.79592 1.48831 2.05971 2.02765 2.07208 1.95236 1.85279 1.80844 1.74545 1.78086 1.92165 1.83932 1.84342 1.74339 1.98867 1.97339 1.85010 1.81735 2.04822 1.53967 1.88936 2.06359 2.00888 2.08942 1.85753 1.57879 1.94352 1.83585 1.91082 1.60768 1.83336 3.10068 3.09958 2.99050 3.00143 3.08657 2.99919 3.06403 2.93369 3.07670 3.03598 2.99781 2.99496 3.25393 3.05134 3.21186 3.27120 3.02393 3.20393 3.15090 3.07840 3.17583 3.08797 3.22908 3.03054 -1.28692 2.91905 0.65136 0.48815 -1.58906 2.42643 0.84876 2.79748 -1.05994 -0.93574 1.01298 -2.84445 -0.46645 1.46758 1.38751 -2.96164 1.71135 -0.33063 -2.68478 1.55643 -0.21820 -2.10651 1.88942 1.63384 -0.25447 -2.54172 2.11576 0.27143 0.23659 -1.60774 -0.54661 1.25789 1.51466 -2.96402 -2.55604 -0.75154 -2.93375 -0.96366 -1.29558 0.67450 1.00449 2.97458 -1.13209 0.51555 2.90736 0.71283 2.36048 -1.53090 0.50405 -1.32709 -1.26390 -3.09504 -1.77245 0.23282 2.37220 2.43124 -1.84668 0.29270 0.23233 2.23760 -1.90621 1.51534 -0.38679 -0.32842 -2.23055 -2.34377 2.03729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000765 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.305256e-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 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 17 17 19 19 22 22 25 25 2 3 23 9 17 15 9 13 17 19 8 11 16 19 10 12 25 15 14 20 22 16 18 27 20 21 23 24 26 27 0.9789 0.9794 1.7817 1.8388 1.8304 0.9651 1.8169 0.9804 0.9857 1.7639 0.9791 0.9802 1.7373 1.8238 0.965 0.9886 1.8392 1.7336 0.98 1.7291 1.8468 0.9892 0.9654 1.7929 0.9911 0.9651 0.9861 0.9649 0.9651 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 2 2 2 5 5 10 5 5 14 4 4 12 3 3 3 6 6 18 6 6 6 8 8 20 14 14 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 23 11 16 16 5 10 12 10 12 12 14 20 20 12 16 16 6 18 27 18 27 27 8 20 21 20 21 21 23 24 24 26 27 27 104.7739 100.2473 99.7033 104.0995 105.098 102.9034 85.2753 118.0209 116.1733 118.7233 111.8574 106.1537 103.6162 99.999 102.037 110.1005 105.3834 105.6183 99.8936 113.9377 113.0873 106.0014 104.1172 117.3447 88.2144 108.2538 118.2388 115.0959 119.7177 106.4276 90.4665 111.3653 105.1857 109.4926 92.12 105.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 17 7 7 9 13 7 13 1 17 1 1 9 17 7 7 9 13 7 13 1 2 3 5 6 8 11 12 14 16 20 23 27 2 3 5 6 8 11 12 14 16 20 23 9 17 13 19 19 25 15 22 15 19 22 25 9 17 13 19 19 25 15 22 15 19 22 6 4 6 2 9 1 6 2 1 1 5 4 6 4 6 2 9 1 6 2 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.6609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5828 171.3496 171.9693 176.8457 171.8424 175.5642 168.0806 176.2849 173.9517 171.755 171.5855 186.4368 174.8296 184.0214 187.4179 173.2571 183.5728 180.5357 176.3779 181.9533 176.9381 185.01 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 3 3 3 23 23 23 2 2 2 23 23 23 2 2 3 3 8 8 11 11 11 11 11 16 16 16 8 8 16 16 2 2 10 10 12 12 2 2 5 5 10 10 5 5 5 14 14 14 5 5 20 20 3 3 3 18 18 18 27 27 27 3 3 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 17 17 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 5 10 12 5 10 12 6 18 27 6 18 27 14 24 14 24 4 12 4 12 6 20 21 6 20 21 26 27 26 27 14 20 14 20 14 20 4 16 4 16 4 16 6 8 21 6 8 21 23 24 23 24 8 20 21 8 20 21 8 20 21 11 26 11 26 11 -73.7346 167.2456 37.3163 27.9649 -91.055 139.0157 48.6259 160.2784 -60.7314 -53.6175 58.0349 -162.9748 -26.7177 84.106 79.5044 -169.6719 98.0411 -18.9491 -153.8358 89.174 -12.5105 -120.7026 108.2509 93.6085 -14.5837 -145.6301 121.2338 15.5593 13.5646 -92.1099 -31.3188 72.0725 86.7958 -169.8129 -146.449 -43.0578 -168.0795 -55.2058 -74.2187 38.655 57.5589 170.4327 -64.8519 29.55 166.5902 40.8532 135.2551 -87.7047 28.8746 -76.044 -72.4127 -177.3313 -101.5624 13.3268 135.9039 139.2965 -105.8143 16.7628 13.3243 128.2135 -109.2094 86.8169 -22.1783 -18.8276 -127.8228 -134.2851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250490324 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3248,-1.8308,-1.6842;-.5281,-1.4076,-1.4731;.989,-1.2048,-1.3362;-2.8564,2.3193,-.2735;-1.6121,-1.2579,.824;1.636,.0249,.4009;-.0108,2.765,.8601;.1896,1.9229,1.3099;-2.0527,-.5974,-.7928;-2.907,-.8668,-1.1433;.6968,2.837,.1873;-2.0625,.3937,-.7847;-1.1854,-1.6069,1.6327;-.6541,-2.3604,1.3006;-2.0526,2.0668,-.7379;-1.3165,2.3379,-.1346;2.0837,-.0284,-.4777;2.9558,-.3951,-.2994;.7075,.2386,1.8204;-.0061,-.4556,1.8118;1.2038,.1046,2.6339;.3568,-3.5677,.4108;.3808,-3.0035,-.3967;-.2555,-4.2741,.1898;1.9623,2.6582,-1.1108;1.4142,2.6849,-1.9006;2.0941,1.7029,-.943; 0.000000 0.975301 0.000000 0.976845 1.536759 0.000000 5.416081 4.555171 5.323166 0.000000 3.220336 2.544369 3.381535 3.943292 0.000000 3.083885 3.201105 2.224406 5.089309 3.517758 0.000000 5.263834 4.808528 4.645726 3.095375 4.330059 3.229734 0.000000 4.803449 4.399084 4.174103 3.455783 3.687757 2.553598 0.975518 0.000000 2.822839 1.855656 3.148996 3.069636 1.801237 3.926622 4.266962 3.974997 0.000000 3.415603 2.461727 3.915384 3.303047 2.387434 4.880363 5.058771 4.836184 0.961884 0.000000 5.042783 4.719512 4.329280 3.620159 4.743930 2.972533 0.979078 1.534026 4.507222 5.336231 0.000000 3.384774 2.464277 3.488679 2.144666 2.349198 3.901303 3.540864 3.434716 0.991176 1.559047 3.811528 0.000000 3.651353 3.180797 3.701856 4.673407 0.978685 3.484260 4.592340 3.801788 2.766633 3.349263 5.037832 3.258132 0.000000 3.185522 2.935473 3.314799 5.406276 1.536326 3.426944 5.184402 4.365621 3.073524 3.643993 5.484345 3.730578 0.979998 0.000000 4.662525 3.864688 4.506980 0.962056 3.699661 4.367167 2.685187 3.040010 2.664736 3.082220 3.001386 1.673759 4.457312 5.070667 0.000000 4.740588 4.054799 4.394277 1.546309 3.733088 3.788632 1.696079 2.127655 3.096903 3.717091 2.099032 2.181469 4.324485 4.957052 0.989639 0.000000 2.792468 3.116785 1.821830 5.473417 4.106636 0.987462 3.738984 3.254338 4.187167 5.104146 3.252178 4.178858 4.198999 4.011969 4.644000 4.156713 0.000000 3.301710 3.813227 2.366191 6.414933 4.782495 1.552017 4.486868 3.951610 5.036829 5.941982 3.973302 5.103050 4.727667 4.410699 5.598045 5.074369 0.962765 0.000000 4.087848 3.883701 3.482257 4.627661 2.934711 1.709601 2.796598 1.834596 3.891754 4.803019 3.069069 3.805647 2.650206 2.979743 4.183944 3.510738 2.691857 3.154358 0.000000 3.771271 3.459639 3.385423 4.491424 2.049081 2.217637 3.358246 2.438684 3.315488 4.161313 3.738218 3.419319 1.657780 2.076001 4.129365 3.648115 3.129063 3.637805 0.995512 0.000000 4.812955 4.706772 4.185959 5.462902 3.614074 2.275885 3.420405 2.467320 4.779093 5.666487 3.702588 4.736975 3.104789 3.362472 5.081690 4.359317 3.236330 3.453067 0.962364 1.566374 0.000000 2.721521 2.999716 3.005825 6.741670 3.063046 3.813564 6.359282 5.566233 4.009632 4.512466 6.417660 4.793226 2.777819 1.808651 6.234791 6.162237 4.037065 4.162304 4.074002 3.432177 4.375592 0.000000 1.742410 2.128814 2.118508 6.231165 2.916957 3.373883 5.916854 5.217146 3.445036 3.991545 5.878197 4.202543 2.919236 2.089342 5.634382 5.610708 3.428937 3.666648 3.941216 3.393982 4.418447 0.985342 0.000000 3.133423 3.325164 3.646687 7.103008 3.367457 4.701472 7.075206 6.313113 4.208785 4.518562 7.174633 5.099370 3.171872 2.248297 6.655646 6.704419 4.893168 5.059526 4.893887 4.156222 5.222697 0.960600 1.537286 0.000000 4.812622 4.781617 3.990057 4.902712 5.644098 3.053838 2.790976 3.089246 5.178805 6.011354 1.821762 4.629578 5.968705 6.152012 4.075378 3.436054 2.762884 3.311809 4.002644 4.702317 4.595561 6.607175 5.921680 7.393730 0.000000 4.650324 4.550141 3.953366 4.584703 5.668129 3.524430 3.107856 3.519626 4.901002 5.644509 2.212936 4.310666 6.136862 6.323052 3.708475 3.270478 3.136110 3.798299 4.508834 5.065721 5.221482 6.749510 5.973954 7.455594 0.961701 0.000000 4.020806 4.102677 3.135336 5.033478 5.062038 2.198050 2.968161 2.958227 4.744406 5.626173 2.125163 4.360709 5.323837 5.394146 4.167700 3.562137 1.792796 2.357634 3.420959 4.081459 4.017609 5.712274 5.038283 6.521384 0.978830 1.530898 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6223,-.6526,-1.7898;-1.3275,.2588,-1.6065;-.9521,-1.2087,-1.3474;1.9648,3.1149,-.2823;-1.5141,1.4886,.6132;.1911,-1.5869,.5229;2.6567,.4233,1.0808;1.8096,.1435,1.4754;-.7739,1.9129,-.9732;-1.1148,2.7029,-1.4032;2.874,-.3081,.4672;.2039,2.0506,-.8873;-1.8772,1.0698,1.4197;-2.5277,.4271,1.0672;1.8549,2.2589,-.7075;2.1607,1.6012,-.0342;.2704,-2.0895,-.3233;-.0002,-2.9893,-.1137;.1637,-.5553,1.8859;-.6096,.0612,1.7721;.0213,-1.0151,2.7192;-3.5187,-.7822,.1579;-2.8874,-.7817,-.5986;-4.2731,-.2802,-.1609;2.9667,-1.6617,-.7486;2.9947,-1.1629,-1.5704;2.0239,-1.9049,-.6481; 0.8994891 0.5564117 0.4892424 -19.12870 -19.12668 -19.12410 -19.12266 -19.12177 -19.12000 -19.11391 -19.11362 -19.11331 -1.03085 -1.02213 -1.01913 -1.01548 -1.01122 -1.00665 -0.99892 -0.99308 -0.99189 -0.54314 -0.53698 -0.53417 -0.53070 -0.53044 -0.52851 -0.52504 -0.52270 -0.52132 -0.44003 -0.43522 -0.42086 -0.40981 -0.40265 -0.39778 -0.38769 -0.38502 -0.36971 -0.32973 -0.32804 -0.32639 -0.32234 -0.32111 -0.31939 -0.31740 -0.31571 -0.31350 0.00482 0.03956 0.04295 0.05592 0.07093 0.08190 0.09650 0.09916 0.10474 0.12007 0.12665 0.12891 0.13309 0.14284 0.14797 0.15374 0.15996 0.16767 0.16984 0.17455 0.18750 0.19246 0.19770 0.20322 0.20892 0.21646 0.22139 0.22993 0.23358 0.24017 0.25071 0.25552 0.25802 0.25932 0.27364 0.27431 0.28604 0.28673 0.28847 0.29521 0.30335 0.30803 0.31269 0.32254 0.33252 0.35455 0.37324 0.39197 0.41217 0.44908 0.45947 0.46142 0.47520 0.50024 0.50876 0.52042 0.52505 0.53703 0.54506 0.55049 0.57262 0.57538 0.57969 0.59288 0.60467 0.61207 0.64081 0.65795 0.66021 0.66483 0.68125 0.69224 0.92072 0.94089 0.95967 0.96458 0.97077 0.97934 0.99241 1.00184 1.00460 1.03033 1.04094 1.05064 1.06071 1.06306 1.07090 1.07424 1.07975 1.08289 1.09591 1.10397 1.10558 1.11534 1.11590 1.11999 1.13702 1.15191 1.15924 1.22385 1.24460 1.25222 1.25636 1.26396 1.27503 1.29617 1.31037 1.31868 1.32445 1.33913 1.34829 1.36655 1.38575 1.38852 1.39361 1.41721 1.42080 1.43932 1.44216 1.45476 1.46939 1.49207 1.50322 1.53432 1.56119 1.57992 1.58657 1.59180 1.59815 1.61065 1.62569 1.64003 1.64676 1.68559 1.69676 1.70990 1.72624 1.74037 1.74046 1.77033 1.78446 1.82636 1.83905 1.86203 2.02842 2.02974 2.03848 2.04217 2.05775 2.06399 2.22755 2.24630 2.29095 2.31421 2.31971 2.32436 2.35242 2.36946 2.41980 2.46315 2.47874 2.49608 2.58585 2.60082 2.61384 2.61964 2.63188 2.63878 2.70919 2.71247 2.72726 2.73074 2.74247 2.75307 2.76621 2.79066 2.81084 2.83597 2.87369 2.88274 3.06349 3.08318 3.08905 3.09115 3.09640 3.10146 3.11441 3.11770 3.12279 3.13537 3.14494 3.14863 3.16208 3.17118 3.17564 3.17975 3.18733 3.19766 3.29950 3.30970 3.31511 3.31914 3.32941 3.34328 3.35918 3.37522 3.37716 3.67375 3.67988 3.70561 3.72559 3.72647 3.74036 3.74566 3.76728 3.78303 3.90495 3.91809 3.91843 3.93148 3.93537 3.94163 3.94699 3.95725 3.96973 4.99482 5.00506 5.01753 5.02402 5.03207 5.03994 5.05450 5.06799 5.10463 5.37423 5.38359 5.41264 5.43254 5.44463 5.45587 5.47105 5.49498 5.51386 5.66822 5.67516 5.68043 5.68602 5.69417 5.69870 5.71841 5.74046 5.75439 49.87529 49.89091 49.90456 49.91071 49.91796 49.93492 49.95069 49.95736 49.98633 1-A. -2.3567 1.4670 0.0610 2.7767 -78.7419 -46.3361 -65.3186 -1.4540 -0.2650 -10.8320 -15.2763 17.1295 -1.8531 -1.4540 -0.2650 -10.8320 -83.6583 29.8798 24.8120 -2.4423 41.9576 -35.0788 13.2001 -13.0111 -3.6473 15.7992 -1678.5553 -556.0956 -537.9846 -20.3412 5.2783 65.4198 -58.6745 -40.2034 -68.0460 -500.3425 -419.4615 -226.8503 -23.6368 53.2737 -27.2602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,-1.705,-1.6351;-.5374,-1.2847,-1.4076;.9968,-1.1066,-1.2622;-2.9758,2.4208,-.1862;-1.6327,-1.2785,.8132;1.7595,.0394,.4834;.0173,2.7003,.7867;.2361,1.8648,1.2478;-2.1309,-.6,-.7969;-2.9465,-.919,-1.2023;.7016,2.7743,.0889;-2.202,.3858,-.7748;-1.2128,-1.6414,1.6214;-.6997,-2.408,1.2905;-2.204,2.1167,-.6795;-1.4242,2.3535,-.1188;2.1856,-.0108,-.404;3.0529,-.4098,-.2606;.7299,.2356,1.9021;.025,-.4604,1.8728;1.138,.1741,2.7745;.3539,-3.6076,.3624;.3634,-3.0068,-.4195;-.1544,-4.3786,.0824;2.0023,2.6294,-1.2033;1.5917,2.6441,-2.0766;2.145,1.678,-1.0047; 0.000000 0.978900 0.000000 0.979443 1.551302 0.000000 5.473923 4.600971 5.420475 0.000000 3.158679 2.476268 3.354282 4.060496 0.000000 3.100291 3.256517 2.223098 5.342467 3.654122 0.000000 5.036055 4.582964 4.432840 3.159547 4.307501 3.194985 0.000000 4.589181 4.191505 3.963272 3.561062 3.682588 2.497390 0.979121 0.000000 2.813483 1.838813 3.202449 3.195655 1.816875 4.145269 4.244390 3.982268 0.000000 3.384549 2.445347 3.948181 3.491108 2.432582 5.089809 5.083259 4.886796 0.965002 0.000000 4.814972 4.500036 4.119901 3.704559 4.732770 2.958775 0.980189 1.545005 4.493755 5.349410 0.000000 3.384782 2.441754 3.563303 2.255355 2.369751 4.170933 3.566632 3.496084 0.988582 1.561841 3.857755 0.000000 3.598477 3.123868 3.672007 4.783001 0.980430 3.599235 4.589192 3.812092 2.788509 3.391302 5.050951 3.290882 0.000000 3.175996 2.927116 3.329892 5.538800 1.540784 3.562105 5.182945 4.374223 3.110381 3.671399 5.501236 3.785173 0.979994 0.000000 4.676984 3.857190 4.579791 0.965082 3.752612 4.623528 2.724778 3.119589 2.720247 3.168619 3.076631 1.733579 4.516650 5.159139 0.000000 4.669242 3.960306 4.374968 1.554487 3.755459 3.981625 1.737255 2.205186 3.111639 3.768332 2.177003 2.215225 4.362582 5.018212 0.989213 0.000000 2.806705 3.169331 1.830427 5.709603 4.203363 0.985735 3.670094 3.169653 4.374214 5.272584 3.193999 4.421077 4.279065 4.116187 4.885781 4.324516 0.000000 3.324526 3.869328 2.390936 6.660557 4.885020 1.558341 4.470448 3.922175 5.215015 6.094203 3.973524 5.339679 4.822418 4.525646 5.847599 5.263102 0.965442 0.000000 4.055644 3.856404 3.447556 4.782050 3.010030 1.763863 2.797685 1.823793 4.020859 4.948362 3.119877 3.973001 2.715881 3.066977 4.337187 3.634509 2.738260 3.238905 0.000000 3.733528 3.428809 3.345147 4.641685 2.130707 2.277845 3.342185 2.416967 3.434322 4.300684 3.755476 3.561642 1.729148 2.158035 4.257244 3.739591 3.170843 3.704400 0.991080 0.000000 4.863107 4.735561 4.237371 5.544032 3.692405 2.377707 3.404316 2.450045 4.903087 5.804568 3.763510 4.878357 3.186227 3.499529 5.183911 4.436864 3.351839 3.635935 0.965095 1.566730 0.000000 2.758849 3.053387 3.050877 6.908685 3.094306 3.910361 6.331184 5.544800 4.069915 4.535378 6.397226 4.875790 2.811726 1.846816 6.355844 6.239220 4.108488 4.230760 4.157222 3.506318 4.553544 0.000000 1.781709 2.180202 2.173028 6.376773 2.913907 3.470311 5.843420 5.150482 3.486649 3.990881 5.813186 4.268150 2.917847 2.100666 5.736678 5.658437 3.506607 3.742080 4.004597 3.442752 4.573766 0.986108 0.000000 3.212535 3.455324 3.720155 7.366499 3.511459 4.831386 7.115991 6.363200 4.354107 4.627726 7.203952 5.256189 3.313786 2.374937 6.853572 6.853775 4.978952 5.114331 5.038266 4.311568 5.444708 0.964948 1.549853 0.000000 4.670514 4.670343 3.869360 5.085190 5.705394 3.100355 2.811674 3.116423 5.260962 6.089456 1.839153 4.784763 6.046135 6.236602 4.269723 3.604596 2.764588 3.350956 4.122263 4.787400 4.753800 6.638446 5.921690 7.444235 0.000000 4.553523 4.518441 3.883907 4.948273 5.842510 3.656018 3.268103 3.673780 5.100967 5.835687 2.344886 4.602968 6.317142 6.489351 4.078952 3.607364 3.193522 3.841749 4.730110 5.262170 5.462615 6.823848 6.015559 7.551753 0.965110 0.000000 3.896688 4.016928 3.023055 5.238715 5.130052 2.246861 2.963363 2.958483 4.849375 5.719012 2.116841 4.540904 5.402803 5.482352 4.383213 3.739020 1.792925 2.395176 3.540182 4.165043 4.190280 5.745895 5.046177 6.569039 0.982281 1.545446 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,-.614,-1.7738;-1.1868,.2983,-1.5522;-.8247,-1.1899,-1.306;2.0131,3.2678,-.0991;-1.5626,1.4734,.5949;.2182,-1.7174,.585;2.5787,.383,1.0589;1.7347,.0709,1.4448;-.7873,1.9939,-.9636;-1.1657,2.7411,-1.4429;2.8163,-.3126,.4104;.1725,2.1999,-.8463;-1.9515,1.0409,1.3842;-2.6039,.4148,1.0064;1.8679,2.4424,-.5776;2.1439,1.7256,.0457;.3199,-2.182,-.2784;.0256,-3.0892,-.1287;.1241,-.614,1.9579;-.6515,-.0126,1.8203;.0239,-.991,2.8407;-3.5481,-.8296,.0212;-2.871,-.7886,-.6945;-4.3449,-.4433,-.3622;2.9832,-1.6721,-.8168;3.0371,-1.2991,-1.7053;2.0432,-1.9354,-.7074; 0.8543312 0.5581220 0.4770156 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.15D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 -9.27191766e-01 5.77164950e-01 2.39967994e-02 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000231599 -0.001881657 -0.002019887 -0.003037563 0.001621849 0.000675743 0.002415729 0.001967665 0.000833339 -0.003173650 0.001279244 0.000999527 -0.001205511 0.001202315 -0.002184075 -0.000542740 0.000383682 0.001408791 -0.000796988 0.002022172 0.000846738 0.000887255 -0.002799496 0.001572600 0.002368488 -0.001946059 0.000587420 -0.002664617 -0.001079173 -0.001297766 0.001688541 0.000633948 -0.001082110 -0.000150189 0.000232321 -0.000297070 -0.001404209 -0.000587946 0.002313401 0.000841710 -0.001822048 -0.000052826 0.000488595 0.000365667 -0.002243608 0.000845573 0.000756836 0.000778720 -0.000643333 0.000844494 -0.001995956 0.002757363 -0.001194049 -0.000181883 -0.000876448 0.001754845 -0.000859080 0.000249550 0.000131376 0.000547941 0.001467855 -0.000029068 0.002506800 0.002176102 0.001030138 0.002415500 0.000435061 0.001087903 -0.001577295 -0.002443256 -0.004344528 -0.000406556 0.001280788 0.002769751 0.001580416 -0.001684810 0.001057983 -0.003690646 0.000489106 -0.003458165 0.000821824 0.004344528 0.001660558 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326760718172 -688.326761365895 -0.000000647723 -688.326761367336 -0.000000001441 -688.326761373256 -0.000000005920 -688.326761373442 -0.000000000186 -688.326761373454 -0.000000000012 -688.326761373 6 6.859620852723e+02 -2.814676924599e+03 8.467917882388e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT9912.200S Sat Oct 1 18:56:12 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.767036 0.384000 0.395842 0.318427 0.383162 0.431424 -0.791585 0.392998 -0.793662 0.338530 0.396820 0.458170 -0.764217 0.394565 -0.770582 0.442280 -0.742672 0.325504 -0.791090 0.439413 0.339000 -0.754141 0.414345 0.319211 -0.698890 0.301242 0.398942 -0.00000 -19.13136 -19.12946 -19.12746 -19.12269 -19.12231 -19.12098 -19.11417 -19.11322 -19.11264 -1.02909 -1.02132 -1.01608 -1.01486 -1.00975 -1.00579 -0.99783 -0.99255 -0.99156 -0.54450 -0.53840 -0.53535 -0.53156 -0.53033 -0.52910 -0.52532 -0.52120 -0.51952 -0.43892 -0.43373 -0.41859 -0.40694 -0.40081 -0.39550 -0.38623 -0.38298 -0.36813 -0.33140 -0.32920 -0.32764 -0.32243 -0.32162 -0.32005 -0.31819 -0.31523 -0.31313 0.00385 0.03937 0.04109 0.05419 0.07018 0.07853 0.09570 0.09861 0.10524 0.11770 0.12490 0.12734 0.13350 0.14238 0.14693 0.15266 0.15586 0.16785 0.16957 0.17204 0.18372 0.19215 0.19669 0.20298 0.20680 0.21431 0.21898 0.22608 0.23109 0.23667 0.24523 0.24980 0.25192 0.25881 0.26875 0.27420 0.27688 0.28066 0.28505 0.29162 0.29238 0.30221 0.31099 0.32400 0.32799 0.33909 0.36624 0.38091 0.38717 0.43861 0.45092 0.45514 0.47716 0.49261 0.50538 0.51822 0.52836 0.52886 0.54614 0.55662 0.57306 0.58242 0.58564 0.58887 0.60257 0.60851 0.63281 0.64527 0.64852 0.66170 0.67252 0.68444 0.93067 0.94366 0.96394 0.96563 0.97565 0.98078 1.00044 1.00509 1.00553 1.03226 1.03838 1.05336 1.05403 1.06062 1.06808 1.07058 1.07457 1.08206 1.09124 1.09690 1.10144 1.10266 1.11149 1.11398 1.13414 1.14946 1.16743 1.23645 1.24610 1.25184 1.26006 1.26203 1.27403 1.28806 1.30681 1.32223 1.32828 1.33048 1.34163 1.35024 1.37138 1.37765 1.38776 1.39693 1.40983 1.42262 1.43228 1.44148 1.45363 1.48178 1.49122 1.50813 1.55726 1.57387 1.58141 1.58976 1.60667 1.61145 1.62336 1.63581 1.65150 1.68091 1.68495 1.69675 1.73223 1.73910 1.74738 1.77478 1.78618 1.81626 1.82733 1.85708 2.02441 2.02762 2.03358 2.03464 2.05044 2.05888 2.20429 2.22070 2.28008 2.29123 2.30727 2.32260 2.33322 2.36708 2.39036 2.41697 2.44354 2.45371 2.56534 2.57701 2.58230 2.59493 2.59786 2.60414 2.68595 2.69785 2.70660 2.71545 2.73579 2.74330 2.75652 2.77806 2.79964 2.81447 2.84954 2.85749 3.06616 3.07649 3.08146 3.08471 3.09297 3.09510 3.10786 3.12027 3.12333 3.12967 3.13352 3.14308 3.15522 3.16126 3.17122 3.17374 3.18091 3.18849 3.29605 3.30775 3.30940 3.31093 3.32318 3.33031 3.34965 3.36421 3.36993 3.68669 3.68902 3.69754 3.72118 3.72732 3.73522 3.73627 3.75609 3.76299 3.89984 3.90886 3.91460 3.92277 3.92713 3.92846 3.94103 3.94426 3.96188 4.99358 5.00470 5.01061 5.02114 5.02453 5.03171 5.03869 5.06797 5.08667 5.35588 5.36542 5.40226 5.42046 5.44145 5.44696 5.46859 5.48552 5.49398 5.65321 5.65741 5.66790 5.67478 5.67872 5.68424 5.70929 5.74872 5.75783 49.86558 49.87979 49.89461 49.90535 49.91441 49.92791 49.93607 49.94801 49.97087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.785676 0.395270 0.405859 0.321521 0.383759 0.404035 -0.789826 0.397028 -0.783700 0.338347 0.393741 0.447174 -0.752875 0.382437 -0.762682 0.430003 -0.717836 0.325241 -0.769519 0.420167 0.343755 -0.747605 0.402883 0.322929 -0.711404 0.308123 0.398850 -0.00000 -9.73712502e-01 3.47206486e-01 -5.03796492e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4749 0.8825 -0.1281 2.6307 -76.8754 -45.3201 -62.4522 -0.9434 0.9181 -9.1741 -15.3262 16.2291 -0.9030 -0.9434 0.9181 -9.1741 -88.5489 27.6830 26.3096 -0.9200 35.6362 -41.8156 13.6189 -14.1278 -3.1831 19.8138 -1619.4864 -595.0862 -511.1953 5.6494 30.8604 64.2356 -43.8086 -42.5571 -66.7819 -502.5329 -396.1562 -230.5247 -12.0888 59.0099 -29.6399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3267614 4.892E-9 8.742E-6 12.5507562,-11.089005,-1.4617512,-1.769695,6.3388506,0.8907162 C01 [X(H18O9)] -0.4746614 -0.9171946 0.0682427 -0.000002203 0.000007403 0.000000417 0.000005417 -0.000009066 -0.000003006 -0.000006127 0.000006302 -0.000005584 0.000001887 -0.000002659 -0.000005660 0.000001960 -0.000008179 0.000003156 -0.000000120 -0.000010986 -0.000004693 0.000001084 -0.000000003 0.000004200 -0.000003987 0.000005962 -0.000003152 -0.000025350 0.000026989 -0.000014876 0.000012335 -0.000008469 0.000001654 -0.000002563 -0.000003416 0.000010006 0.000008889 -0.000007411 0.000008874 0.000004164 0.000002328 -0.000008986 -0.000008442 0.000003402 0.000001872 0.000003547 0.000009190 0.000017028 -0.000008786 -0.000007899 -0.000001041 0.000014458 0.000007998 0.000015008 -0.000004443 0.000001994 0.000000325 -0.000009281 -0.000022813 0.000013131 0.000008738 0.000004144 -0.000002905 0.000004164 0.000002330 -0.000006697 -0.000001729 -0.000002008 -0.000018991 0.000001408 -0.000005281 -0.000002366 0.000001950 0.000004867 -0.000001501 0.000016169 -0.000005361 -0.000012021 -0.000003104 0.000008371 0.000012324 -0.000010036 0.000002271 0.000003483 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,-1.705,-1.6351;-.5374,-1.2847,-1.4076;.9968,-1.1066,-1.2622;-2.9758,2.4208,-.1862;-1.6327,-1.2785,.8132;1.7595,.0394,.4834;.0173,2.7003,.7867;.2361,1.8648,1.2478;-2.1309,-.6,-.7969;-2.9465,-.919,-1.2023;.7016,2.7743,.0889;-2.202,.3858,-.7748;-1.2128,-1.6414,1.6214;-.6997,-2.408,1.2905;-2.204,2.1167,-.6795;-1.4242,2.3535,-.1188;2.1856,-.0108,-.404;3.0529,-.4098,-.2606;.7299,.2356,1.9021;.025,-.4604,1.8728;1.138,.1741,2.7745;.3539,-3.6076,.3624;.3634,-3.0068,-.4195;-.1544,-4.3786,.0824;2.0023,2.6294,-1.2033;1.5917,2.6441,-2.0766;2.145,1.678,-1.0047; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF205 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,-1.705,-1.6351;-.5374,-1.2847,-1.4076;.9968,-1.1066,-1.2622;-2.9758,2.4208,-.1862;-1.6327,-1.2785,.8132;1.7595,.0394,.4834;.0173,2.7003,.7867;.2361,1.8648,1.2478;-2.1309,-.6,-.7969;-2.9465,-.919,-1.2023;.7016,2.7743,.0889;-2.202,.3858,-.7748;-1.2128,-1.6414,1.6214;-.6997,-2.408,1.2905;-2.204,2.1167,-.6795;-1.4242,2.3535,-.1188;2.1856,-.0108,-.404;3.0529,-.4098,-.2606;.7299,.2356,1.9021;.025,-.4604,1.8728;1.138,.1741,2.7745;.3539,-3.6076,.3624;.3634,-3.0068,-.4195;-.1544,-4.3786,.0824;2.0023,2.6294,-1.2033;1.5917,2.6441,-2.0766;2.145,1.678,-1.0047; Optimization 9Agua-solo CONF205 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF205/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 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 17 17 19 19 22 22 25 25 2 3 23 9 17 15 9 13 17 19 8 11 16 19 10 12 25 15 14 20 22 16 18 27 20 21 23 24 26 27 0.9789 0.9794 1.7817 1.8388 1.8304 0.9651 1.8169 0.9804 0.9857 1.7639 0.9791 0.9802 1.7373 1.8238 0.965 0.9886 1.8392 1.7336 0.98 1.7291 1.8468 0.9892 0.9654 1.7929 0.9911 0.9651 0.9861 0.9649 0.9651 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 2 2 2 5 5 10 5 5 14 4 4 12 3 3 3 6 6 18 6 6 6 8 8 20 14 14 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 23 11 16 16 5 10 12 10 12 12 14 20 20 12 16 16 6 18 27 18 27 27 8 20 21 20 21 21 23 24 24 26 27 27 104.7739 100.2473 99.7033 104.0995 105.098 102.9034 85.2753 118.0209 116.1733 118.7233 111.8574 106.1537 103.6162 99.999 102.037 110.1005 105.3834 105.6183 99.8936 113.9377 113.0873 106.0014 104.1172 117.3447 88.2144 108.2538 118.2388 115.0959 119.7177 106.4276 90.4665 111.3653 105.1857 109.4926 92.12 105.0427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 9 17 7 7 9 13 7 13 1 17 1 1 9 17 7 7 9 13 7 13 1 17 2 3 5 6 8 11 12 14 16 20 23 27 2 3 5 6 8 11 12 14 16 20 23 27 9 17 13 19 19 25 15 22 15 19 22 25 9 17 13 19 19 25 15 22 15 19 22 25 6 4 6 2 9 1 6 2 1 1 5 4 6 4 6 2 9 1 6 2 1 1 5 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.6609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5828 171.3496 171.9693 176.8457 171.8424 175.5642 168.0806 176.2849 173.9517 171.755 171.5855 186.4368 174.8296 184.0214 187.4179 173.2571 183.5728 180.5357 176.3779 181.9533 176.9381 185.01 173.6381 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 3 3 3 23 23 23 2 2 2 23 23 23 2 2 3 3 8 8 11 11 11 11 11 16 16 16 8 8 16 16 2 2 10 10 12 12 2 2 5 5 10 10 5 5 5 14 14 14 5 5 20 20 3 3 3 18 18 18 27 27 27 3 3 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 17 17 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 5 10 12 5 10 12 6 18 27 6 18 27 14 24 14 24 4 12 4 12 6 20 21 6 20 21 26 27 26 27 14 20 14 20 14 20 4 16 4 16 4 16 6 8 21 6 8 21 23 24 23 24 8 20 21 8 20 21 8 20 21 11 26 11 26 11 26 -73.7346 167.2456 37.3163 27.9649 -91.055 139.0157 48.6259 160.2784 -60.7314 -53.6175 58.0349 -162.9748 -26.7177 84.106 79.5044 -169.6719 98.0411 -18.9491 -153.8358 89.174 -12.5105 -120.7026 108.2509 93.6085 -14.5837 -145.6301 121.2338 15.5593 13.5646 -92.1099 -31.3188 72.0725 86.7958 -169.8129 -146.449 -43.0578 -168.0795 -55.2058 -74.2187 38.655 57.5589 170.4327 -64.8519 29.55 166.5902 40.8532 135.2551 -87.7047 28.8746 -76.044 -72.4127 -177.3313 -101.5624 13.3268 135.9039 139.2965 -105.8143 16.7628 13.3243 128.2135 -109.2094 86.8169 -22.1783 -18.8276 -127.8228 -134.2851 116.7197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00066 0.00077 0.00107 0.00130 0.00146 0.00186 0.00207 0.00236 0.00289 0.00313 0.00362 0.00389 0.00439 0.00491 0.00523 0.00540 0.00615 0.00673 0.00721 0.00752 0.00825 0.00857 0.00879 0.00902 0.01000 0.01042 0.01069 0.01093 0.01182 0.01231 0.01247 0.01307 0.01346 0.01361 0.01385 0.01452 0.01476 0.01491 0.01649 0.01698 0.01716 0.01790 0.01869 0.01936 0.02021 0.02094 0.02212 0.04159 0.04198 0.04645 0.04777 0.05306 0.05459 0.05600 0.06141 0.06252 0.36931 0.39742 0.40457 0.42507 0.42677 0.42902 0.44239 0.44624 0.45635 0.45932 0.46477 0.46953 0.52599 0.52636 0.52675 0.52687 0.52699 0.52758 Angle between quadratic step and forces= 69.91 degrees. 1 2 3 0.00108497 0.00000106 0.00000000 0.00000089 0.00000020 0.00000020 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 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 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 1.84985 1.85088 3.36694 3.47485 3.45901 1.82374 3.43340 1.85274 1.86277 3.33322 1.85027 1.85229 3.28294 3.44647 1.82359 1.86815 3.47549 3.27599 1.85192 3.26762 3.48998 1.86934 1.82442 3.38814 1.87287 1.82376 1.86347 1.82349 1.82379 1.85624 1.82865 1.74965 1.74015 1.81688 1.83431 1.79600 1.48834 2.05985 2.02761 2.07211 1.95228 1.85273 1.80844 1.74531 1.78088 1.92162 1.83929 1.84339 1.74347 1.98859 1.97375 1.85007 1.81719 2.04805 1.53963 1.88939 2.06366 2.00880 2.08947 1.85751 1.57894 1.94369 1.83584 1.91101 1.60780 1.83334 3.10077 3.09940 2.99062 3.00143 3.08654 2.99922 3.06417 2.93356 3.07675 3.03603 2.99769 2.99473 3.25394 3.05135 3.21178 3.27106 3.02391 3.20395 3.15094 3.07838 3.17568 3.08815 3.22903 3.03056 -1.28691 2.91899 0.65129 0.48808 -1.58921 2.42628 0.84868 2.79739 -1.05996 -0.93580 1.01290 -2.84445 -0.46631 1.46793 1.38761 -2.96133 1.71114 -0.33072 -2.68494 1.55638 -0.21835 -2.10666 1.88934 1.63378 -0.25453 -2.54173 2.11593 0.27156 0.23675 -1.60762 -0.54662 1.25790 1.51487 -2.96379 -2.55602 -0.75150 -2.93354 -0.96352 -1.29536 0.67466 1.00459 2.97461 -1.13188 0.51575 2.90755 0.71302 2.36065 -1.53074 0.50396 -1.32722 -1.26384 -3.09501 -1.77260 0.23260 2.37197 2.43118 -1.84681 0.29257 0.23255 2.23775 -1.90606 1.51524 -0.38708 -0.32860 -2.23093 -2.34372 2.03714 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00019 0.00022 0.00037 -0.00002 0.00026 -0.00002 -0.00001 -0.00021 -0.00003 -0.00003 0.00023 0.00055 -0.00002 -0.00004 0.00087 -0.00008 -0.00003 -0.00006 0.00048 -0.00005 -0.00002 -0.00023 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 -0.00024 0.00004 -0.00000 0.00017 0.00006 -0.00022 -0.00030 0.00022 0.00000 0.00003 0.00021 -0.00003 0.00040 0.00025 0.00035 0.00012 -0.00021 0.00003 0.00060 -0.00242 0.00008 0.00086 0.00097 0.00007 -0.00017 -0.00017 -0.00013 0.00016 0.00015 0.00009 -0.00042 0.00004 -0.00183 -0.00059 0.00000 0.00008 0.00058 0.00007 -0.00005 0.00014 -0.00005 -0.00033 -0.00022 -0.00020 -0.00024 -0.00017 0.00053 -0.00025 -0.00010 -0.00002 0.00035 -0.00001 -0.00054 -0.00023 0.00017 0.00041 -0.00024 0.00024 0.00007 0.00059 0.00072 0.00058 0.00063 0.00075 0.00061 -0.00064 -0.00034 -0.00099 -0.00042 -0.00013 -0.00077 -0.00052 -0.00098 -0.00050 -0.00096 -0.00018 -0.00065 -0.00015 -0.00062 0.00079 0.00094 0.00067 0.00092 0.00107 0.00080 -0.00146 -0.00111 -0.00164 -0.00129 -0.00042 -0.00007 -0.00090 -0.00055 -0.00058 -0.00022 0.00005 0.00025 -0.00020 -0.00001 0.00013 0.00033 -0.00063 -0.00076 -0.00049 -0.00053 -0.00067 -0.00040 0.00032 0.00029 -0.00011 -0.00015 0.00122 0.00105 0.00112 0.00042 0.00026 0.00032 -0.00120 -0.00136 -0.00130 0.00112 0.00314 0.00132 0.00333 0.00012 0.00214 -0.00002 -0.00002 0.00019 0.00022 0.00037 -0.00002 0.00026 -0.00002 -0.00001 -0.00021 -0.00003 -0.00003 0.00023 0.00055 -0.00002 -0.00003 0.00087 -0.00008 -0.00003 -0.00006 0.00048 -0.00005 -0.00002 -0.00023 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 -0.00024 0.00004 -0.00000 0.00017 0.00006 -0.00022 -0.00030 0.00022 0.00000 0.00003 0.00021 -0.00003 0.00040 0.00025 0.00035 0.00012 -0.00021 0.00003 0.00060 -0.00242 0.00008 0.00086 0.00097 0.00007 -0.00017 -0.00017 -0.00013 0.00016 0.00015 0.00009 -0.00042 0.00004 -0.00183 -0.00059 0.00000 0.00008 0.00058 0.00007 -0.00005 0.00014 -0.00005 -0.00033 -0.00022 -0.00020 -0.00024 -0.00017 0.00052 -0.00025 -0.00010 -0.00002 0.00035 -0.00001 -0.00054 -0.00023 0.00017 0.00041 -0.00024 0.00024 0.00007 0.00059 0.00072 0.00058 0.00063 0.00075 0.00061 -0.00064 -0.00034 -0.00099 -0.00042 -0.00013 -0.00077 -0.00052 -0.00098 -0.00050 -0.00096 -0.00018 -0.00065 -0.00015 -0.00062 0.00079 0.00094 0.00067 0.00092 0.00107 0.00080 -0.00146 -0.00111 -0.00164 -0.00129 -0.00042 -0.00007 -0.00090 -0.00055 -0.00058 -0.00022 0.00005 0.00025 -0.00020 -0.00001 0.00013 0.00033 -0.00063 -0.00076 -0.00049 -0.00053 -0.00067 -0.00040 0.00032 0.00029 -0.00011 -0.00015 0.00122 0.00105 0.00112 0.00042 0.00026 0.00032 -0.00120 -0.00136 -0.00130 0.00112 0.00314 0.00132 0.00334 0.00012 0.00214 1.84983 1.85086 3.36713 3.47508 3.45937 1.82372 3.43366 1.85272 1.86276 3.33301 1.85024 1.85226 3.28316 3.44702 1.82357 1.86811 3.47637 3.27591 1.85189 3.26756 3.49046 1.86929 1.82440 3.38791 1.87283 1.82375 1.86344 1.82347 1.82378 1.85624 1.82872 1.74940 1.74019 1.81688 1.83447 1.79606 1.48812 2.05956 2.02782 2.07212 1.95231 1.85294 1.80841 1.74572 1.78113 1.92197 1.83941 1.84318 1.74351 1.98919 1.97133 1.85015 1.81805 2.04903 1.53970 1.88922 2.06349 2.00868 2.08963 1.85767 1.57903 1.94327 1.83588 1.90917 1.60721 1.83334 3.10085 3.09999 2.99068 3.00138 3.08668 2.99917 3.06385 2.93334 3.07656 3.03579 2.99752 2.99526 3.25368 3.05125 3.21176 3.27141 3.02389 3.20341 3.15071 3.07855 3.17609 3.08791 3.22927 3.03063 -1.28632 2.91970 0.65187 0.48871 -1.58846 2.42690 0.84805 2.79704 -1.06095 -0.93622 1.01277 -2.84522 -0.46683 1.46695 1.38711 -2.96230 1.71096 -0.33138 -2.68509 1.55576 -0.21756 -2.10572 1.89001 1.63469 -0.25346 -2.54092 2.11447 0.27045 0.23510 -1.60891 -0.54704 1.25784 1.51397 -2.96434 -2.55659 -0.75172 -2.93349 -0.96327 -1.29556 0.67465 1.00473 2.97494 -1.13250 0.51498 2.90706 0.71249 2.35998 -1.53113 0.50428 -1.32693 -1.26395 -3.09516 -1.77138 0.23365 2.37309 2.43161 -1.84655 0.29289 0.23136 2.23638 -1.90736 1.51636 -0.38394 -0.32729 -2.22759 -2.34360 2.03928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.006025 0.001085 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.284326e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 593.6099445740 27 27 27 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) -0.0243100175 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978900 0.000000 0.979443 1.551302 0.000000 5.473923 4.600971 5.420475 0.000000 3.158679 2.476268 3.354282 4.060496 0.000000 3.100291 3.256517 2.223098 5.342467 3.654122 0.000000 5.036055 4.582964 4.432840 3.159547 4.307501 3.194985 0.000000 4.589181 4.191505 3.963272 3.561062 3.682588 2.497390 0.979121 0.000000 2.813483 1.838813 3.202449 3.195655 1.816875 4.145269 4.244390 3.982268 0.000000 3.384549 2.445347 3.948181 3.491108 2.432582 5.089809 5.083259 4.886796 0.965002 0.000000 4.814972 4.500036 4.119901 3.704559 4.732770 2.958775 0.980189 1.545005 4.493755 5.349410 0.000000 3.384782 2.441754 3.563303 2.255355 2.369751 4.170933 3.566632 3.496084 0.988582 1.561841 3.857755 0.000000 3.598477 3.123868 3.672007 4.783001 0.980430 3.599235 4.589192 3.812092 2.788509 3.391302 5.050951 3.290882 0.000000 3.175996 2.927116 3.329892 5.538800 1.540784 3.562105 5.182945 4.374223 3.110381 3.671399 5.501236 3.785173 0.979994 0.000000 4.676984 3.857190 4.579791 0.965082 3.752612 4.623528 2.724778 3.119589 2.720247 3.168619 3.076631 1.733579 4.516650 5.159139 0.000000 4.669242 3.960306 4.374968 1.554487 3.755459 3.981625 1.737255 2.205186 3.111639 3.768332 2.177003 2.215225 4.362582 5.018212 0.989213 0.000000 2.806705 3.169331 1.830427 5.709603 4.203363 0.985735 3.670094 3.169653 4.374214 5.272584 3.193999 4.421077 4.279065 4.116187 4.885781 4.324516 0.000000 3.324526 3.869328 2.390936 6.660557 4.885020 1.558341 4.470448 3.922175 5.215015 6.094203 3.973524 5.339679 4.822418 4.525646 5.847599 5.263102 0.965442 0.000000 4.055644 3.856404 3.447556 4.782050 3.010030 1.763863 2.797685 1.823793 4.020859 4.948362 3.119877 3.973001 2.715881 3.066977 4.337187 3.634509 2.738260 3.238905 0.000000 3.733528 3.428809 3.345147 4.641685 2.130707 2.277845 3.342185 2.416967 3.434322 4.300684 3.755476 3.561642 1.729148 2.158035 4.257244 3.739591 3.170843 3.704400 0.991080 0.000000 4.863107 4.735561 4.237371 5.544032 3.692405 2.377707 3.404316 2.450045 4.903087 5.804568 3.763510 4.878357 3.186227 3.499529 5.183911 4.436864 3.351839 3.635935 0.965095 1.566730 0.000000 2.758849 3.053387 3.050877 6.908685 3.094306 3.910361 6.331184 5.544800 4.069915 4.535378 6.397226 4.875790 2.811726 1.846816 6.355844 6.239220 4.108488 4.230760 4.157222 3.506318 4.553544 0.000000 1.781709 2.180202 2.173028 6.376773 2.913907 3.470311 5.843420 5.150482 3.486649 3.990881 5.813186 4.268150 2.917847 2.100666 5.736678 5.658437 3.506607 3.742080 4.004597 3.442752 4.573766 0.986108 0.000000 3.212535 3.455324 3.720155 7.366499 3.511459 4.831386 7.115991 6.363200 4.354107 4.627726 7.203952 5.256189 3.313786 2.374937 6.853572 6.853775 4.978952 5.114331 5.038266 4.311568 5.444708 0.964948 1.549853 0.000000 4.670514 4.670343 3.869360 5.085190 5.705394 3.100355 2.811674 3.116423 5.260962 6.089456 1.839153 4.784763 6.046135 6.236602 4.269723 3.604596 2.764588 3.350956 4.122263 4.787400 4.753800 6.638446 5.921690 7.444235 0.000000 4.553523 4.518441 3.883907 4.948273 5.842510 3.656018 3.268103 3.673780 5.100967 5.835687 2.344886 4.602968 6.317142 6.489351 4.078952 3.607364 3.193522 3.841749 4.730110 5.262170 5.462615 6.823848 6.015559 7.551753 0.965110 0.000000 3.896688 4.016928 3.023055 5.238715 5.130052 2.246861 2.963363 2.958483 4.849375 5.719012 2.116841 4.540904 5.402803 5.482352 4.383213 3.739020 1.792925 2.395176 3.540182 4.165043 4.190280 5.745895 5.046177 6.569039 0.982281 1.545446 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,-.614,-1.7738;-1.1868,.2983,-1.5522;-.8247,-1.1899,-1.306;2.0131,3.2678,-.0991;-1.5626,1.4734,.5949;.2182,-1.7174,.585;2.5787,.383,1.0589;1.7347,.0709,1.4448;-.7873,1.9939,-.9636;-1.1657,2.7411,-1.4429;2.8163,-.3126,.4104;.1725,2.1999,-.8463;-1.9515,1.0409,1.3842;-2.6039,.4148,1.0064;1.8679,2.4424,-.5776;2.1439,1.7256,.0457;.3199,-2.182,-.2784;.0256,-3.0892,-.1287;.1241,-.614,1.9579;-.6515,-.0126,1.8203;.0239,-.991,2.8407;-3.5481,-.8296,.0212;-2.871,-.7886,-.6945;-4.3449,-.4433,-.3622;2.9832,-1.6721,-.8168;3.0371,-1.2991,-1.7053;2.0432,-1.9354,-.7074; 0.8543312 0.5581220 0.4770156 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= 306 RedAO= T EigKep= 2.15D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326761373454 -688.326761373 1 6.859620824528e+02 -2.814676912782e+03 8.467917792415e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.90D+01 1.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.56D+00 1.47D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.36D-02 1.48D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.73D-05 6.58D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.12D-08 2.36D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.60D-11 7.76D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.83D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.826 0.270 98.937 -1.326 -0.637 95.572 93.656 0.378 92.103 -1.159 -1.442 89.099 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3460.300S Sat Oct 1 19:03:42 2022 -19.13136 -19.12946 -19.12746 -19.12269 -19.12231 -19.12098 -19.11417 -19.11322 -19.11264 -1.02909 -1.02132 -1.01608 -1.01486 -1.00975 -1.00579 -0.99783 -0.99255 -0.99156 -0.54450 -0.53840 -0.53535 -0.53156 -0.53033 -0.52910 -0.52532 -0.52120 -0.51952 -0.43892 -0.43373 -0.41859 -0.40694 -0.40081 -0.39550 -0.38623 -0.38298 -0.36813 -0.33140 -0.32920 -0.32764 -0.32243 -0.32162 -0.32005 -0.31819 -0.31523 -0.31313 0.00385 0.03937 0.04109 0.05419 0.07018 0.07853 0.09570 0.09861 0.10524 0.11770 0.12490 0.12734 0.13350 0.14238 0.14693 0.15266 0.15586 0.16785 0.16957 0.17204 0.18372 0.19215 0.19669 0.20298 0.20680 0.21431 0.21898 0.22608 0.23109 0.23667 0.24523 0.24980 0.25192 0.25881 0.26875 0.27420 0.27688 0.28066 0.28505 0.29162 0.29238 0.30221 0.31099 0.32400 0.32799 0.33909 0.36624 0.38091 0.38717 0.43861 0.45092 0.45514 0.47716 0.49261 0.50538 0.51822 0.52836 0.52886 0.54614 0.55662 0.57306 0.58242 0.58564 0.58887 0.60257 0.60851 0.63281 0.64527 0.64852 0.66170 0.67252 0.68444 0.93067 0.94366 0.96394 0.96563 0.97565 0.98078 1.00044 1.00509 1.00553 1.03226 1.03838 1.05336 1.05403 1.06062 1.06808 1.07058 1.07457 1.08206 1.09124 1.09690 1.10144 1.10266 1.11149 1.11398 1.13414 1.14946 1.16743 1.23645 1.24610 1.25184 1.26006 1.26203 1.27403 1.28806 1.30681 1.32223 1.32828 1.33048 1.34163 1.35024 1.37138 1.37765 1.38776 1.39693 1.40983 1.42262 1.43228 1.44148 1.45363 1.48178 1.49122 1.50813 1.55726 1.57387 1.58141 1.58976 1.60667 1.61145 1.62336 1.63581 1.65150 1.68091 1.68495 1.69675 1.73223 1.73910 1.74738 1.77478 1.78618 1.81626 1.82733 1.85708 2.02441 2.02762 2.03358 2.03464 2.05044 2.05888 2.20429 2.22070 2.28008 2.29123 2.30727 2.32260 2.33322 2.36708 2.39036 2.41697 2.44354 2.45371 2.56534 2.57701 2.58230 2.59493 2.59786 2.60414 2.68595 2.69785 2.70660 2.71545 2.73579 2.74330 2.75652 2.77806 2.79964 2.81447 2.84954 2.85749 3.06616 3.07649 3.08146 3.08471 3.09297 3.09510 3.10786 3.12027 3.12333 3.12967 3.13352 3.14308 3.15522 3.16126 3.17122 3.17374 3.18091 3.18849 3.29605 3.30775 3.30940 3.31093 3.32318 3.33031 3.34965 3.36421 3.36993 3.68669 3.68902 3.69754 3.72118 3.72732 3.73522 3.73627 3.75609 3.76299 3.89984 3.90886 3.91460 3.92277 3.92713 3.92846 3.94103 3.94426 3.96188 4.99358 5.00470 5.01061 5.02114 5.02453 5.03171 5.03869 5.06797 5.08667 5.35588 5.36542 5.40226 5.42046 5.44145 5.44696 5.46859 5.48552 5.49398 5.65321 5.65741 5.66790 5.67478 5.67872 5.68424 5.70929 5.74872 5.75783 49.86558 49.87979 49.89461 49.90535 49.91441 49.92791 49.93607 49.94801 49.97087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.785676 0.395270 0.405859 0.321521 0.383759 0.404035 -0.789826 0.397028 -0.783700 0.338347 0.393741 0.447174 -0.752875 0.382437 -0.762682 0.430003 -0.717836 0.325241 -0.769519 0.420167 0.343755 -0.747605 0.402883 0.322929 -0.711405 0.308123 0.398850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.015453 0.000943 0.001822 0.013321 -0.011158 0.011440 -0.005597 -0.021792 -0.004431 -0.00000 -9.73712521e-01 3.47206381e-01 -5.03797425e-02 1.01826412e+02 2.70340220e-01 9.89365555e+01 -1.32576053e+00 -6.37235363e-01 9.55719830e+01 0.0004 0.0006 0.0009 3.1772 7.8069 15.7600 25.9099 37.7320 43.1135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6623 37.5958 43.0495 47.3694 57.4278 63.7883 68.2190 88.2188 93.7335 173.1630 173.5823 183.4803 188.0340 195.4130 203.7316 215.9555 227.3097 230.3344 240.6625 248.8698 252.4364 261.4691 263.1879 270.9263 278.2566 281.3724 297.3514 398.6340 423.7625 439.8801 455.3855 499.1678 502.6189 539.1100 550.4286 584.0493 624.9640 644.3285 670.7714 695.3082 714.3985 742.7240 757.4631 772.8900 804.6157 838.6669 853.0088 885.0531 1601.4161 1612.8010 1616.9689 1618.1416 1620.1877 1630.4881 1649.9820 1659.1432 1663.5345 3249.4229 3269.0956 3333.3309 3356.2113 3378.0045 3445.3604 3487.6148 3498.5838 3514.3040 3515.8971 3530.4709 3543.5399 3826.6564 3827.4282 3829.1798 3829.9527 3830.4358 3832.3526 5.2568 5.9886 5.0231 5.4996 6.7911 6.7254 6.7076 6.9334 6.7987 3.7320 5.0264 4.6003 4.7810 6.1135 4.7850 5.0612 4.0355 4.1395 2.9165 1.2778 1.1897 1.1348 1.2593 1.3703 5.0680 5.2290 1.2767 1.0963 1.0589 1.0461 1.0692 1.0777 1.0678 1.0235 1.0392 1.0437 1.0411 1.0437 1.0382 1.0380 1.0607 1.0647 1.0567 1.0400 1.0349 1.0385 1.0400 1.0348 1.0769 1.0733 1.0749 1.0734 1.0722 1.0713 1.0694 1.0685 1.0683 1.0665 1.0668 1.0657 1.0653 1.0654 1.0633 1.0521 1.0557 1.0509 1.0798 1.0793 1.0825 1.0666 1.0664 1.0668 1.0671 1.0670 1.0668 0.0020 0.0050 0.0055 0.0073 0.0132 0.0161 0.0184 0.0318 0.0352 0.0659 0.0892 0.0912 0.0996 0.1375 0.1170 0.1391 0.1229 0.1294 0.0995 0.0466 0.0447 0.0457 0.0514 0.0593 0.2312 0.2439 0.0665 0.1026 0.1120 0.1193 0.1306 0.1582 0.1589 0.1753 0.1855 0.2098 0.2396 0.2553 0.2752 0.2957 0.3190 0.3460 0.3572 0.3660 0.3947 0.4304 0.4459 0.4776 1.6271 1.6448 1.6559 1.6559 1.6583 1.6780 1.7153 1.7330 1.7418 6.6347 6.7175 6.9765 7.0697 7.1627 7.4363 7.5399 7.6132 7.6469 7.8646 7.9263 8.0083 9.2024 9.2038 9.2162 9.2228 9.2234 9.2310 7.4460 4.0521 4.2522 4.1593 4.4487 3.0208 2.2812 0.8853 2.3157 24.7235 9.5064 3.5999 36.1657 49.9476 40.7207 65.5771 67.7668 5.2061 107.5024 111.5035 160.3919 107.6438 215.5001 195.6573 7.7571 34.2603 176.4365 117.2544 191.5204 93.0906 129.4338 151.5545 210.1008 2.9122 46.4737 105.8312 190.5390 98.9552 117.4806 90.7559 263.5952 1081.5096 245.3627 56.6659 18.6157 370.4184 149.1474 119.2444 245.8030 78.5559 12.3257 232.3535 94.9475 122.7779 108.8693 101.4320 111.6848 637.1227 2347.4601 1763.9983 753.7825 1090.0493 1226.7634 618.9177 643.6863 113.9622 680.5953 1205.3148 1388.5419 127.6700 102.6259 119.4525 191.8739 73.9776 144.0061 -0.06 0.14 -0.02 -0.10 0.14 0.02 -0.01 0.14 -0.08 0.14 -0.10 -0.33 -0.07 0.02 0.09 0.03 0.08 -0.14 -0.00 0.02 0.01 -0.01 0.01 -0.01 -0.11 0.11 0.10 -0.10 0.13 0.13 0.07 -0.03 0.09 -0.08 0.03 0.00 -0.05 -0.03 0.08 -0.03 -0.03 0.06 -0.03 -0.14 -0.20 -0.02 -0.09 -0.14 0.05 0.12 -0.15 0.01 0.12 -0.20 -0.01 -0.02 -0.06 -0.02 -0.02 -0.01 0.00 -0.09 -0.09 0.01 -0.04 0.03 -0.01 0.02 0.02 -0.02 -0.07 0.07 0.18 -0.15 0.24 0.41 -0.26 0.20 0.14 -0.05 0.08 0.20 0.12 -0.04 0.13 0.12 0.05 0.14 0.11 0.05 0.10 0.05 -0.07 -0.07 -0.03 0.09 -0.05 0.02 0.17 -0.00 -0.00 -0.18 0.02 0.04 -0.10 -0.04 0.12 0.16 -0.07 0.11 0.17 -0.06 -0.05 -0.15 -0.03 0.13 0.09 -0.09 -0.10 0.04 -0.01 -0.14 -0.03 0.00 0.07 -0.08 0.01 0.03 -0.12 -0.10 -0.01 0.18 -0.23 0.04 0.19 0.05 0.10 0.11 -0.00 0.04 0.10 0.11 0.16 0.14 0.11 -0.14 -0.17 0.13 -0.03 -0.14 0.10 -0.17 -0.17 -0.13 -0.16 -0.04 -0.18 -0.24 -0.08 -0.13 -0.13 0.04 0.03 0.02 -0.01 0.01 0.02 0.01 0.01 0.03 0.01 0.29 -0.15 -0.44 -0.01 -0.04 0.05 -0.01 0.03 0.06 -0.01 -0.00 0.16 -0.02 -0.00 0.14 0.03 -0.01 0.07 0.04 0.01 0.08 -0.02 0.03 0.12 0.06 -0.08 -0.02 -0.04 -0.05 0.03 -0.02 -0.05 -0.01 0.11 -0.25 -0.22 0.05 -0.13 -0.06 -0.00 0.05 0.05 0.05 0.03 0.03 -0.04 -0.02 0.10 -0.04 -0.03 0.08 -0.07 -0.04 0.08 -0.01 -0.02 -0.06 -0.00 0.00 -0.05 -0.00 -0.00 -0.06 -0.07 0.25 -0.12 -0.21 0.47 -0.04 -0.05 0.19 -0.05 0.03 -0.07 0.07 0.04 -0.07 0.07 0.00 -0.08 0.09 -0.03 0.08 -0.11 0.06 -0.11 0.11 0.08 -0.10 0.05 -0.02 0.10 -0.08 0.01 0.06 -0.04 -0.02 -0.06 0.08 -0.11 -0.09 0.12 0.01 0.08 -0.05 -0.03 -0.00 0.01 0.05 -0.15 0.08 -0.01 -0.05 0.03 -0.03 0.08 -0.10 -0.02 0.09 -0.09 0.07 -0.09 0.04 0.11 -0.10 0.05 0.09 -0.10 0.04 0.05 -0.14 0.06 0.15 -0.08 0.06 -0.24 0.27 -0.20 -0.14 0.15 -0.10 -0.07 0.56 -0.25 0.06 0.00 0.06 0.07 -0.07 0.03 0.07 -0.03 0.05 -0.14 -0.02 -0.08 -0.17 -0.00 -0.11 -0.13 0.03 -0.03 -0.12 -0.12 0.16 -0.07 -0.11 -0.07 0.06 0.25 0.04 0.30 -0.08 0.06 0.28 0.00 0.08 -0.06 -0.06 -0.04 0.01 0.00 0.01 0.21 -0.08 0.03 -0.06 -0.12 0.04 -0.04 -0.12 -0.06 -0.03 -0.14 -0.05 -0.07 -0.12 0.15 0.06 -0.11 0.10 -0.03 0.23 0.04 0.00 0.23 0.09 0.19 0.22 0.08 0.11 0.11 0.03 0.15 0.15 0.04 -0.17 -0.02 -0.11 -0.17 -0.01 -0.11 -0.13 0.10 -0.07 0.01 -0.05 -0.04 0.04 -0.02 -0.02 -0.02 0.07 -0.02 -0.08 0.04 -0.21 -0.07 0.04 -0.21 -0.12 0.04 -0.15 -0.07 0.09 -0.06 0.22 -0.12 -0.03 -0.12 -0.03 0.00 -0.02 0.14 0.07 0.04 0.09 0.15 0.01 -0.02 -0.11 -0.05 0.04 0.03 -0.04 0.12 0.08 0.00 0.01 -0.11 0.26 -0.13 -0.01 0.23 -0.12 0.01 -0.02 0.07 -0.04 -0.04 0.10 0.00 -0.23 0.04 -0.05 -0.22 0.03 -0.09 0.14 -0.16 0.12 0.17 -0.13 0.10 0.09 -0.19 0.11 0.11 -0.02 0.02 0.01 0.02 -0.07 0.07 0.02 0.16 -0.18 0.04 0.19 -0.06 -0.06 0.16 -0.19 0.06 0.10 -0.16 0.01 0.06 -0.05 -0.03 0.09 -0.17 -0.06 -0.01 0.20 0.17 -0.02 -0.06 -0.12 -0.02 -0.06 0.01 -0.09 0.05 0.12 -0.02 0.01 0.17 -0.06 0.25 -0.10 0.14 0.20 -0.12 0.14 0.03 0.09 -0.01 0.24 -0.04 0.09 -0.14 -0.09 -0.04 -0.13 -0.09 -0.05 0.28 0.17 -0.05 0.24 0.17 -0.03 -0.09 -0.03 -0.07 -0.04 -0.03 -0.02 0.01 0.07 -0.14 -0.06 -0.01 -0.08 0.10 0.05 -0.13 -0.15 -0.17 0.03 -0.15 -0.10 0.03 -0.18 -0.23 0.05 -0.06 0.02 0.09 0.02 -0.06 0.06 -0.06 0.02 0.03 -0.07 0.11 0.23 -0.07 0.13 0.13 -0.01 0.15 0.21 0.13 0.01 0.02 0.06 -0.11 -0.24 0.09 -0.02 0.11 -0.11 -0.05 -0.03 -0.06 -0.11 0.02 0.04 0.25 -0.18 0.07 0.30 -0.12 -0.07 -0.04 -0.03 0.04 0.21 -0.12 0.12 -0.13 -0.23 0.04 -0.09 -0.16 0.06 0.04 -0.00 -0.03 -0.00 -0.01 0.08 0.07 0.06 0.05 0.06 -0.03 -0.01 -0.12 0.18 0.02 -0.11 0.03 -0.13 -0.06 0.19 -0.18 -0.14 0.02 -0.15 -0.06 0.06 -0.17 -0.11 0.03 0.07 -0.04 -0.05 0.06 -0.02 -0.05 0.07 -0.01 -0.03 -0.07 -0.06 -0.15 -0.07 -0.06 -0.17 -0.05 -0.02 -0.12 -0.06 0.05 0.10 0.07 -0.06 0.08 0.04 0.22 0.03 -0.21 -0.05 -0.12 -0.16 -0.09 -0.07 0.12 -0.22 0.03 0.03 -0.21 0.12 -0.14 -0.06 -0.09 0.10 -0.13 -0.00 -0.03 0.02 0.08 -0.01 0.01 0.05 0.08 0.10 -0.02 -0.01 0.04 -0.04 0.07 0.30 -0.00 0.12 0.27 -0.06 -0.12 -0.02 0.26 -0.11 -0.01 0.24 -0.15 -0.08 0.22 0.05 0.03 0.02 0.00 0.00 -0.02 0.02 0.01 0.05 0.12 -0.08 -0.10 0.17 -0.10 -0.10 0.08 0.05 -0.09 0.05 0.14 0.18 0.10 0.14 0.16 0.06 0.10 0.12 -0.25 0.01 0.03 -0.09 0.03 0.10 -0.01 0.03 -0.01 0.15 0.02 -0.04 0.19 0.02 0.02 0.04 -0.13 -0.13 0.12 -0.30 -0.47 0.09 0.01 -0.06 0.04 -0.12 -0.12 -0.10 0.05 0.09 -0.08 0.04 0.07 -0.05 0.01 -0.03 0.01 0.03 -0.05 -0.01 0.08 -0.04 -0.05 0.08 -0.11 -0.03 -0.14 0.04 -0.01 -0.12 0.08 -0.14 -0.32 -0.05 0.03 -0.02 -0.07 0.12 0.08 0.00 0.03 -0.09 -0.15 -0.07 0.01 0.04 -0.01 -0.09 0.00 -0.08 0.04 0.01 -0.01 -0.17 -0.12 -0.08 -0.15 -0.16 -0.00 -0.11 -0.05 0.21 0.18 -0.10 -0.10 0.06 0.08 -0.02 0.00 0.03 0.23 -0.01 0.09 0.24 0.01 0.10 -0.13 0.16 -0.05 -0.16 0.22 0.06 0.16 0.00 0.05 -0.15 0.17 -0.07 -0.11 0.05 0.06 -0.08 0.03 0.02 0.14 0.17 -0.07 0.14 0.19 -0.07 0.01 -0.00 0.04 0.06 -0.02 0.05 -0.09 -0.15 0.07 -0.06 -0.12 0.07 -0.28 -0.36 -0.04 -0.02 0.02 0.03 -0.05 -0.08 0.01 -0.03 -0.02 0.01 -0.00 -0.06 -0.04 -0.05 -0.04 -0.04 -0.01 -0.01 0.02 0.09 -0.17 0.14 0.03 -0.14 0.07 0.14 -0.10 0.19 0.07 0.01 -0.05 0.10 -0.05 -0.10 0.00 0.27 0.02 0.00 0.01 0.01 -0.00 0.02 0.00 -0.01 0.00 0.10 -0.09 0.07 0.27 -0.02 0.00 0.00 -0.02 0.03 0.08 0.11 -0.07 -0.10 0.06 -0.03 -0.09 -0.02 0.00 -0.01 -0.01 0.01 -0.00 0.03 0.26 0.00 0.06 0.25 -0.02 -0.08 -0.03 -0.18 -0.07 -0.00 -0.19 -0.25 -0.27 -0.30 0.05 0.04 0.01 0.10 -0.07 0.04 0.12 0.10 -0.07 -0.16 -0.05 0.03 -0.12 -0.12 -0.00 -0.20 0.08 0.06 -0.02 -0.03 -0.05 -0.03 -0.04 -0.02 -0.03 -0.03 -0.04 -0.02 -0.07 0.01 0.18 0.11 -0.16 -0.01 -0.04 0.02 0.11 -0.02 -0.18 0.18 -0.04 -0.06 0.04 -0.01 0.18 -0.05 0.13 0.46 0.06 -0.04 -0.20 0.05 -0.00 0.15 0.10 0.25 -0.11 0.06 0.26 -0.04 -0.10 -0.06 0.02 -0.01 -0.08 -0.04 0.01 -0.02 0.01 0.07 -0.05 0.01 -0.04 -0.10 0.09 0.05 -0.01 0.03 -0.22 -0.17 0.04 -0.10 -0.10 -0.06 -0.08 -0.07 -0.02 -0.14 -0.27 -0.14 -0.01 0.12 0.10 0.08 -0.04 0.04 0.00 0.06 0.03 -0.01 0.05 0.06 0.01 0.04 0.08 -0.02 0.03 0.03 -0.12 0.17 -0.23 0.17 0.07 -0.09 -0.02 -0.03 -0.03 -0.00 0.14 0.30 -0.03 0.10 0.23 0.01 -0.11 0.10 -0.12 -0.10 0.22 0.04 0.16 0.31 0.01 -0.02 0.03 0.13 0.17 -0.04 0.09 0.19 0.02 -0.11 0.08 -0.08 -0.07 0.20 0.02 -0.04 -0.02 -0.04 -0.11 -0.00 -0.05 0.02 -0.01 0.02 0.07 0.05 0.00 -0.03 0.00 0.01 -0.05 -0.10 -0.10 0.01 -0.01 -0.04 -0.07 -0.21 -0.18 0.06 -0.24 -0.22 -0.09 -0.04 -0.14 0.05 -0.10 -0.07 -0.00 0.20 -0.12 0.01 0.18 -0.02 -0.06 0.16 -0.11 -0.19 0.04 -0.05 0.00 -0.15 -0.16 -0.01 0.04 0.11 0.12 0.04 0.00 0.13 0.04 0.01 0.06 -0.09 0.07 0.02 -0.08 0.12 0.11 0.03 0.00 0.07 -0.08 0.05 -0.02 -0.15 -0.17 -0.06 -0.12 -0.16 -0.11 0.02 -0.04 -0.01 0.05 -0.05 0.06 -0.06 0.17 0.06 -0.04 0.25 -0.14 -0.04 -0.04 -0.15 -0.06 -0.14 -0.36 -0.21 -0.14 0.03 0.11 0.16 -0.11 0.10 0.03 -0.06 0.05 0.29 0.05 -0.02 -0.04 -0.12 0.03 -0.02 0.07 -0.04 0.10 -0.11 -0.09 0.18 -0.05 -0.09 0.08 -0.07 -0.09 0.13 0.04 0.02 -0.05 -0.00 -0.05 -0.11 -0.12 -0.10 -0.06 0.07 -0.02 -0.02 0.08 -0.02 -0.01 -0.01 0.00 0.07 -0.07 0.06 0.21 0.07 -0.01 -0.03 -0.01 0.03 0.06 -0.07 -0.06 -0.15 -0.02 -0.09 -0.22 -0.03 0.02 -0.02 0.01 0.02 -0.03 -0.22 -0.05 -0.09 -0.41 0.00 -0.15 -0.04 0.03 0.12 -0.05 -0.00 0.02 -0.08 0.12 0.15 0.23 0.12 -0.05 0.23 0.04 -0.07 0.22 0.06 -0.07 0.16 0.06 -0.02 0.29 0.03 -0.03 0.18 0.01 -0.17 -0.09 0.03 0.01 -0.09 0.05 -0.03 -0.09 0.06 0.06 -0.11 -0.01 0.12 0.09 0.04 0.12 -0.12 0.17 0.14 -0.01 -0.08 -0.03 -0.03 -0.09 -0.09 -0.05 -0.03 -0.05 -0.08 0.01 0.03 0.06 -0.08 -0.00 -0.06 -0.03 -0.08 0.14 0.00 0.13 0.11 0.04 0.13 0.07 0.04 -0.01 0.03 -0.01 -0.05 -0.12 0.03 0.20 -0.40 0.13 0.27 -0.07 -0.01 -0.17 -0.05 0.05 -0.08 -0.11 -0.19 -0.25 0.01 -0.07 -0.11 0.03 0.03 -0.08 0.00 -0.08 -0.10 0.17 0.06 0.00 -0.01 0.35 0.11 0.20 -0.01 0.06 0.28 -0.05 -0.06 0.18 -0.04 0.01 0.20 -0.03 0.10 0.01 -0.02 -0.03 -0.05 -0.03 -0.03 -0.12 0.04 -0.01 0.00 0.04 -0.01 0.02 0.01 -0.01 0.04 0.01 -0.01 0.09 -0.07 -0.17 0.04 0.05 -0.00 0.04 0.00 0.02 -0.02 -0.01 -0.00 -0.05 -0.01 0.06 -0.03 -0.03 0.01 -0.02 -0.02 0.02 -0.21 0.06 -0.03 -0.61 0.17 -0.14 0.00 -0.02 -0.00 0.00 -0.02 0.01 -0.03 -0.08 -0.03 -0.18 -0.02 0.14 -0.17 -0.10 0.17 -0.09 0.16 0.15 0.13 0.03 -0.04 0.20 0.00 -0.04 0.14 0.00 -0.12 -0.08 -0.05 -0.02 -0.03 -0.05 -0.06 -0.09 -0.05 -0.01 0.27 -0.06 -0.12 -0.04 0.03 0.08 0.00 0.08 0.06 -0.03 0.20 -0.03 0.02 0.10 0.02 0.09 0.09 -0.03 0.20 0.11 -0.07 0.01 0.23 -0.05 0.10 0.03 0.07 -0.06 0.01 0.05 -0.04 0.02 0.00 -0.04 -0.13 0.10 -0.03 -0.09 0.17 -0.03 0.01 0.09 0.05 0.00 0.20 0.03 -0.07 -0.04 0.01 -0.08 0.01 -0.08 -0.32 -0.16 0.04 0.02 -0.03 0.03 0.02 -0.05 -0.03 -0.16 -0.07 0.04 -0.02 -0.07 0.15 -0.51 -0.27 0.03 0.02 -0.04 -0.00 -0.03 0.00 -0.02 -0.02 -0.03 0.01 -0.00 0.01 -0.06 -0.05 0.07 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.05 -0.04 0.01 0.07 0.02 0.03 0.02 -0.01 0.04 0.09 0.09 0.02 -0.06 0.09 0.04 -0.00 0.01 -0.04 0.00 -0.00 -0.07 0.04 -0.02 -0.02 -0.02 0.01 -0.00 -0.05 -0.02 0.01 0.01 -0.01 -0.12 0.05 -0.05 0.04 -0.03 0.00 0.02 -0.06 0.02 0.05 -0.07 -0.02 0.01 0.04 0.01 0.00 0.00 -0.00 -0.09 -0.28 -0.09 0.01 -0.07 0.00 -0.34 0.75 0.32 0.02 -0.08 0.12 -0.03 -0.01 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.03 -0.00 -0.01 0.00 -0.03 0.03 -0.01 -0.01 0.01 -0.02 0.01 0.03 -0.02 0.03 0.03 0.02 0.02 0.02 0.02 0.09 -0.04 -0.13 0.01 -0.01 0.02 0.03 -0.00 0.02 -0.01 0.03 0.00 0.11 -0.11 0.01 -0.02 -0.01 0.01 -0.00 -0.02 -0.00 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.01 0.01 0.04 0.01 -0.11 -0.10 -0.04 0.01 -0.07 -0.02 0.03 -0.04 0.00 0.30 0.82 0.25 0.00 -0.03 -0.00 -0.11 0.23 0.09 0.01 -0.03 0.04 -0.00 0.02 0.00 0.04 0.01 0.02 -0.02 -0.01 -0.02 0.85 0.11 -0.38 0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.03 -0.02 0.01 -0.02 -0.00 -0.00 -0.04 -0.02 -0.12 -0.14 -0.08 -0.01 -0.03 -0.01 -0.06 0.15 0.07 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.03 0.04 0.00 0.06 0.05 -0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.05 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.05 0.14 0.07 0.01 -0.01 0.02 0.01 0.02 0.02 -0.04 0.06 -0.08 0.06 0.10 0.04 0.08 0.00 -0.04 0.05 -0.10 -0.00 -0.00 -0.04 0.03 0.01 0.01 0.00 -0.01 0.01 -0.04 0.02 -0.05 -0.09 -0.21 0.37 0.75 0.01 0.03 -0.01 -0.00 0.02 -0.03 -0.05 0.02 0.02 -0.02 -0.02 0.02 -0.00 -0.01 0.01 0.01 -0.00 0.02 0.02 0.00 0.01 -0.17 0.05 -0.09 -0.00 -0.02 -0.02 -0.01 -0.03 0.04 0.19 0.14 0.07 -0.00 -0.02 0.00 0.02 -0.00 0.03 0.09 0.22 0.06 -0.01 0.01 -0.00 -0.01 -0.08 -0.04 0.00 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 -0.01 0.02 0.06 0.01 -0.05 -0.01 0.03 0.01 -0.05 -0.12 0.12 0.04 0.01 0.00 -0.03 0.02 -0.13 0.02 0.02 0.02 0.10 -0.09 -0.21 0.09 0.02 0.01 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 0.00 0.02 0.01 -0.01 -0.02 0.05 0.04 0.17 -0.03 -0.11 -0.07 -0.09 -0.04 -0.03 -0.03 -0.00 0.48 0.66 0.34 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.06 0.02 -0.01 0.08 0.04 -0.00 -0.07 -0.00 0.08 -0.09 -0.05 -0.02 -0.12 -0.04 -0.16 0.06 -0.13 0.10 -0.06 0.22 -0.05 -0.00 -0.11 0.07 -0.07 0.02 0.04 0.00 0.00 0.25 0.12 -0.08 0.21 0.30 0.23 0.02 -0.07 0.01 0.26 0.12 -0.02 0.09 -0.11 0.19 0.03 -0.02 0.13 -0.21 0.04 -0.07 -0.10 0.07 -0.10 -0.01 -0.05 -0.08 0.25 -0.11 0.02 -0.17 0.15 0.04 -0.19 0.13 0.03 -0.23 0.06 -0.01 -0.02 -0.02 -0.02 -0.00 -0.01 -0.00 -0.07 -0.19 -0.10 -0.01 0.00 0.01 0.05 0.07 0.04 -0.03 0.03 -0.05 -0.03 -0.03 -0.02 0.03 -0.04 -0.02 -0.08 -0.05 0.02 -0.10 0.12 -0.15 -0.06 0.01 -0.03 0.07 0.10 0.10 -0.08 -0.23 0.10 -0.10 -0.26 0.03 0.15 0.06 0.03 0.10 0.02 0.01 -0.05 -0.14 0.02 0.15 0.11 0.01 -0.16 0.08 -0.05 -0.06 -0.01 -0.09 -0.16 0.11 -0.11 -0.16 0.12 -0.12 -0.04 0.06 0.10 0.19 0.00 0.24 0.25 -0.09 -0.08 0.20 -0.15 0.04 0.29 -0.29 -0.16 0.03 0.01 0.01 -0.01 0.01 -0.02 0.05 0.14 0.10 0.02 0.05 0.03 0.14 -0.06 -0.01 -0.00 0.09 -0.04 0.04 0.02 0.01 0.09 -0.00 0.06 -0.05 -0.06 0.03 -0.01 -0.04 0.07 0.01 -0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 -0.01 -0.03 -0.02 -0.02 -0.11 0.07 0.19 0.04 -0.01 0.04 -0.04 0.01 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.03 -0.01 0.01 0.01 -0.04 -0.01 -0.10 0.02 -0.01 0.82 -0.24 0.23 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.07 -0.04 -0.00 -0.00 0.01 -0.01 0.03 0.00 -0.01 0.01 0.03 0.02 -0.03 -0.01 0.14 0.17 0.08 -0.05 0.19 -0.08 -0.01 0.00 -0.01 -0.03 0.01 -0.03 0.00 0.03 0.02 0.03 -0.02 0.03 -0.00 0.01 0.00 0.09 0.00 0.03 0.01 0.01 -0.00 0.01 0.10 0.08 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.07 -0.09 0.07 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.04 0.03 -0.02 0.03 -0.18 0.05 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 -0.03 -0.00 0.65 0.25 0.16 -0.17 0.20 -0.57 0.02 -0.02 0.02 0.08 -0.04 0.02 -0.13 -0.06 0.17 0.00 -0.03 0.04 0.02 0.04 0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.07 -0.02 0.02 0.00 -0.00 0.00 -0.01 0.05 -0.03 -0.01 0.01 0.01 0.11 -0.08 -0.05 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.01 0.00 -0.01 -0.05 0.02 -0.03 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 0.01 0.00 0.02 -0.00 -0.04 -0.38 0.31 -0.39 -0.33 -0.08 0.63 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.10 0.04 -0.08 0.03 0.10 0.10 -0.12 0.25 -0.38 -0.12 0.08 -0.00 -0.04 -0.17 0.10 -0.01 -0.02 -0.01 0.01 -0.05 0.00 -0.03 -0.01 -0.00 0.38 0.22 0.03 -0.04 0.04 -0.09 0.02 -0.34 0.17 0.00 -0.00 0.01 0.01 -0.03 0.03 0.01 -0.00 0.01 0.12 0.27 0.26 -0.01 0.01 0.01 0.07 -0.05 -0.20 0.02 0.00 -0.00 0.08 0.05 -0.18 -0.23 0.06 -0.00 0.00 0.00 -0.01 -0.04 0.03 -0.04 -0.04 -0.02 0.06 0.00 -0.01 0.00 0.01 0.05 0.03 -0.01 0.04 -0.00 0.01 0.00 0.01 0.04 -0.02 0.06 -0.02 -0.06 -0.04 -0.13 0.17 -0.26 0.09 -0.05 -0.01 0.14 0.34 -0.20 0.01 -0.01 -0.00 -0.06 0.08 -0.07 -0.02 0.00 -0.00 0.13 0.07 -0.01 -0.08 0.02 -0.07 0.00 -0.13 0.03 0.01 0.00 -0.02 0.01 0.01 -0.04 0.01 -0.01 0.01 0.10 0.19 0.20 0.00 -0.01 -0.03 -0.05 0.08 0.46 -0.03 -0.00 0.01 -0.13 -0.07 0.32 0.40 -0.12 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.01 0.00 0.03 -0.00 0.00 0.01 0.01 0.05 0.03 0.02 -0.11 -0.06 0.01 0.00 0.00 -0.00 0.01 -0.04 0.00 0.01 0.02 0.24 -0.17 0.25 -0.17 0.06 -0.05 0.19 0.20 -0.11 -0.00 0.01 0.01 0.02 0.11 0.13 -0.02 -0.02 -0.01 0.35 0.20 0.04 -0.09 -0.10 0.09 -0.01 -0.23 0.27 0.00 -0.00 0.00 -0.02 -0.03 0.09 -0.02 0.03 -0.02 0.04 -0.18 -0.29 -0.01 -0.00 -0.02 -0.01 0.05 0.33 0.01 -0.03 0.00 0.09 0.04 -0.18 -0.13 0.20 0.09 0.00 0.00 -0.00 0.01 0.04 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.06 -0.06 -0.04 0.05 -0.15 0.00 0.00 -0.01 0.00 -0.10 0.05 -0.09 0.06 0.11 0.06 0.18 -0.11 0.16 0.07 -0.05 -0.02 -0.18 -0.15 0.07 -0.00 0.00 0.01 -0.11 0.02 -0.20 -0.02 -0.01 -0.00 0.30 0.13 -0.05 0.16 -0.02 0.10 -0.00 -0.21 0.18 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.02 0.02 -0.01 0.08 -0.12 -0.22 0.00 -0.01 0.01 0.05 -0.06 -0.26 -0.02 0.04 0.00 -0.15 -0.06 0.35 0.30 -0.34 -0.13 0.00 0.00 -0.00 -0.02 -0.00 -0.03 -0.02 -0.00 0.03 -0.00 -0.00 -0.00 0.02 -0.03 -0.02 -0.04 0.14 0.04 -0.01 -0.00 0.01 0.26 -0.03 -0.24 -0.05 -0.07 -0.01 -0.06 0.02 -0.02 -0.20 -0.43 -0.36 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.06 0.00 0.01 0.01 -0.02 -0.02 -0.03 0.07 0.03 -0.01 -0.02 0.06 0.07 0.01 0.01 -0.01 -0.21 -0.08 0.53 0.01 -0.01 -0.00 -0.00 0.02 0.03 0.01 -0.00 0.00 -0.03 0.01 -0.02 -0.00 0.00 0.00 0.02 0.03 0.03 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.10 0.35 0.10 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.04 -0.04 0.13 -0.01 -0.09 -0.10 0.02 -0.01 0.01 -0.05 0.10 0.03 0.01 0.14 -0.09 -0.02 0.01 0.01 -0.04 -0.44 -0.40 -0.00 -0.00 -0.01 0.04 0.05 0.04 0.60 0.20 0.05 -0.00 -0.03 0.03 -0.00 -0.00 0.00 0.05 -0.03 -0.04 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.01 -0.01 -0.01 -0.13 0.06 0.16 0.01 -0.01 0.02 0.08 0.07 -0.09 -0.12 0.07 0.04 -0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.05 0.04 0.03 -0.08 0.22 0.03 -0.00 0.02 -0.01 0.30 -0.20 0.53 -0.16 -0.46 -0.39 -0.00 -0.00 0.00 -0.06 0.02 -0.02 -0.24 -0.04 0.02 0.00 -0.00 -0.00 0.00 0.10 0.09 -0.01 -0.00 -0.02 0.09 0.12 0.08 -0.12 -0.06 0.01 -0.02 -0.06 0.13 0.00 -0.00 -0.00 0.02 -0.04 0.02 -0.00 0.00 -0.00 0.06 0.00 -0.03 0.02 0.02 0.02 -0.07 0.01 -0.18 0.00 -0.00 -0.00 0.03 0.04 0.04 0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.01 0.04 0.01 -0.01 0.01 0.01 0.51 -0.05 -0.41 -0.11 -0.14 -0.04 -0.02 0.01 -0.01 0.13 0.24 0.21 0.07 -0.03 0.03 0.00 -0.00 0.00 -0.10 0.09 -0.14 -0.02 -0.00 0.00 0.02 0.02 0.01 0.02 -0.02 0.03 -0.03 0.00 0.06 0.00 -0.02 -0.00 -0.14 0.30 -0.28 -0.00 -0.00 0.00 0.09 0.01 -0.02 0.00 0.01 0.00 -0.03 0.01 -0.03 0.01 0.01 0.01 -0.12 -0.20 -0.13 -0.04 0.00 0.00 -0.01 -0.02 0.01 0.10 0.26 0.12 0.03 0.06 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 0.01 -0.00 -0.03 -0.23 -0.02 0.38 -0.17 -0.03 0.19 -0.02 0.02 -0.03 0.05 -0.16 -0.07 0.25 -0.08 0.07 0.00 -0.01 0.01 -0.24 0.23 -0.34 0.01 0.01 -0.01 -0.04 -0.02 -0.01 0.06 -0.06 0.09 0.01 0.00 -0.06 0.01 0.00 0.01 -0.29 0.24 0.12 -0.01 -0.01 0.01 0.23 0.02 -0.06 -0.01 0.01 -0.00 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.16 -0.26 -0.21 -0.11 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.04 -0.04 0.03 0.06 0.04 -0.00 0.01 0.00 -0.02 -0.02 -0.01 0.02 -0.09 -0.02 -0.01 -0.00 0.02 0.03 0.03 -0.16 0.19 0.06 -0.18 -0.08 0.04 -0.06 -0.13 0.08 -0.02 -0.13 0.05 -0.04 0.00 -0.01 0.00 -0.30 0.39 -0.34 0.01 0.00 0.00 -0.13 -0.06 0.01 -0.00 -0.18 0.19 -0.01 0.11 -0.02 -0.01 0.01 0.00 0.27 -0.29 0.02 -0.01 -0.01 0.01 0.37 0.05 -0.08 -0.00 -0.00 0.00 0.02 -0.00 0.03 0.01 -0.02 0.01 0.15 0.16 0.00 -0.12 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.06 -0.02 -0.03 -0.06 -0.02 0.00 0.01 -0.00 0.00 -0.04 -0.03 -0.00 0.03 0.02 0.00 0.01 -0.03 0.15 -0.04 0.01 -0.49 -0.10 0.51 -0.02 -0.01 0.02 -0.16 0.15 0.00 0.21 -0.10 0.08 0.00 0.00 0.01 -0.05 -0.01 -0.11 0.00 -0.01 -0.01 -0.02 0.01 0.03 -0.02 0.09 -0.10 -0.03 0.07 0.10 -0.00 0.00 -0.01 0.26 -0.27 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.07 -0.02 0.00 -0.00 0.09 0.16 0.14 0.04 -0.08 -0.03 -0.01 0.01 0.01 0.07 -0.05 0.08 0.07 -0.04 -0.20 -0.00 0.00 0.00 -0.01 0.02 0.01 0.04 -0.17 -0.07 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.21 -0.03 0.25 -0.05 0.08 -0.12 0.08 -0.05 0.01 -0.02 0.04 -0.04 -0.02 0.00 -0.04 0.15 0.00 0.32 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.25 -0.45 0.55 0.02 -0.06 -0.11 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 0.01 0.10 0.06 0.03 0.01 -0.01 -0.01 -0.06 0.02 0.03 -0.00 -0.00 -0.01 0.02 0.04 0.04 0.03 0.03 0.01 -0.00 -0.00 0.00 0.03 0.01 0.04 0.03 0.01 -0.06 0.00 0.01 -0.01 -0.03 -0.12 -0.07 -0.05 0.26 0.15 -0.01 0.01 0.01 0.17 -0.03 -0.07 0.01 -0.08 -0.12 0.08 -0.01 0.00 0.52 -0.47 0.01 0.19 -0.09 0.08 -0.00 0.01 0.00 0.00 -0.07 -0.04 -0.02 0.01 0.01 0.11 0.04 -0.06 0.09 0.00 0.04 0.06 -0.23 -0.25 -0.03 0.03 0.01 0.24 -0.21 -0.07 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.01 0.01 0.01 0.03 -0.01 -0.05 0.00 0.00 -0.01 0.03 0.02 -0.06 -0.12 0.06 0.00 -0.01 0.01 0.00 -0.03 -0.11 -0.02 -0.01 -0.04 -0.04 -0.01 0.01 0.00 0.00 0.01 0.00 0.06 -0.27 -0.12 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.19 -0.01 0.25 0.09 -0.04 0.05 0.19 -0.15 0.02 -0.32 0.15 -0.14 0.01 -0.01 0.02 -0.09 0.15 -0.08 -0.01 0.01 0.01 0.04 0.02 -0.01 -0.27 0.17 -0.28 0.07 -0.19 -0.29 -0.01 0.00 0.00 -0.02 0.03 -0.04 -0.01 0.01 0.01 0.05 -0.03 -0.06 0.02 -0.02 -0.01 -0.08 0.03 0.09 0.01 -0.01 0.00 0.09 0.08 -0.04 -0.11 0.08 0.03 -0.00 -0.00 0.00 0.03 0.04 0.04 0.03 0.01 -0.05 0.02 -0.02 -0.00 -0.00 0.03 0.02 -0.10 0.47 0.20 -0.00 0.01 0.00 0.04 0.01 -0.06 -0.02 0.02 0.05 -0.13 0.01 0.00 0.29 -0.27 0.00 0.05 0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.06 -0.00 -0.01 -0.03 0.00 -0.03 -0.07 -0.07 0.03 -0.06 -0.16 0.34 0.67 -0.01 0.02 0.01 0.07 -0.03 -0.06 0.01 -0.01 -0.01 0.08 0.03 0.00 0.00 -0.01 -0.01 -0.05 0.01 0.03 0.00 0.00 -0.00 -0.05 -0.09 -0.08 -0.06 0.05 0.01 0.00 0.01 0.00 -0.09 -0.27 -0.09 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.05 0.25 0.12 -0.01 0.00 0.01 0.09 -0.02 -0.02 0.09 -0.04 -0.17 0.04 -0.01 0.01 -0.18 0.10 -0.05 0.56 -0.14 0.13 0.01 -0.01 -0.00 -0.01 0.09 0.03 0.00 -0.00 0.01 0.01 0.02 0.03 -0.09 0.01 -0.05 0.04 -0.09 -0.17 0.01 0.01 -0.00 0.18 -0.21 0.08 0.00 0.00 0.00 -0.14 -0.02 0.04 -0.02 -0.01 -0.01 -0.09 0.02 -0.01 -0.01 0.01 0.00 -0.19 -0.23 -0.07 0.07 -0.06 -0.02 -0.00 0.01 -0.00 -0.02 -0.06 -0.02 -0.02 -0.03 -0.01 0.01 -0.01 -0.00 -0.06 -0.02 -0.01 -0.10 0.45 0.22 0.00 -0.02 -0.02 -0.25 -0.00 0.24 0.11 0.05 -0.08 -0.03 0.00 0.00 0.20 -0.02 0.09 0.23 -0.06 0.06 -0.01 0.00 0.00 0.05 -0.07 0.07 0.00 0.00 -0.01 -0.03 -0.02 -0.02 -0.03 0.06 -0.07 -0.03 0.07 0.13 -0.02 -0.00 -0.01 0.13 -0.07 -0.13 -0.01 -0.00 0.00 0.26 0.02 -0.09 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.09 0.14 0.07 -0.01 -0.00 -0.01 -0.02 -0.02 0.00 0.22 0.66 0.25 -0.01 -0.03 -0.03 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.02 0.09 0.04 -0.00 0.01 0.01 0.11 -0.00 -0.09 -0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.11 0.04 -0.03 0.13 -0.04 0.04 -0.03 0.01 0.01 0.17 -0.27 0.22 0.00 0.01 0.00 -0.09 -0.03 0.02 -0.02 0.16 -0.15 0.03 -0.03 -0.14 0.01 -0.01 -0.00 -0.14 0.11 0.05 -0.02 -0.01 0.01 0.71 0.03 -0.27 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.03 0.08 0.07 0.06 -0.02 -0.01 0.01 0.01 -0.00 -0.09 -0.25 -0.10 -0.00 0.02 0.03 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 0.02 0.01 -0.00 0.00 0.01 0.06 -0.01 -0.02 0.04 -0.02 -0.08 0.01 -0.00 0.00 0.08 -0.05 0.03 0.35 -0.10 0.10 0.01 -0.00 0.00 -0.09 0.14 -0.10 -0.00 -0.00 -0.00 0.03 0.01 -0.01 -0.03 -0.05 0.03 -0.01 0.00 0.03 -0.00 -0.03 -0.00 -0.29 0.30 -0.04 0.01 0.00 -0.00 -0.19 -0.01 0.07 -0.01 0.00 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.01 0.38 0.56 0.27 -0.05 -0.03 -0.02 0.01 -0.00 -0.00 -0.05 -0.12 -0.06 -0.00 0.03 0.05 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 0.10 0.05 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.02 -0.03 -0.00 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.16 0.48 -0.23 0.00 0.01 0.00 0.00 -0.06 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.04 0.09 -0.10 -0.43 -0.02 0.00 0.02 0.09 0.07 -0.28 0.19 -0.10 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.03 -0.00 0.03 -0.36 -0.07 -0.05 -0.09 0.14 -0.41 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.06 -0.04 0.06 0.15 -0.06 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.05 0.03 -0.00 0.00 0.01 0.01 0.02 -0.07 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.03 -0.04 -0.14 -0.03 0.00 0.03 0.16 0.12 -0.45 0.33 -0.20 -0.04 0.00 -0.00 0.01 -0.09 0.06 -0.08 0.05 0.01 -0.09 -0.03 0.01 -0.03 0.44 0.09 0.06 0.10 -0.17 0.51 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.13 0.18 -0.26 0.08 0.05 0.07 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 -0.02 -0.03 0.01 0.30 0.14 -0.01 -0.07 -0.03 0.00 -0.06 0.37 -0.19 -0.00 -0.00 -0.01 -0.03 -0.04 0.11 0.01 0.00 0.03 -0.08 -0.29 -0.29 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 -0.11 0.08 -0.05 -0.01 -0.01 0.01 -0.04 0.31 -0.20 0.27 -0.18 -0.05 0.31 -0.00 0.00 -0.00 0.06 0.01 0.01 0.01 -0.02 0.07 -0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.03 0.11 -0.15 0.22 0.03 0.03 0.03 0.08 0.21 -0.10 -0.01 -0.01 -0.00 -0.00 0.09 0.06 0.01 0.02 -0.01 -0.15 -0.07 0.00 0.10 0.05 -0.02 0.03 -0.19 0.10 -0.00 -0.00 -0.00 -0.01 -0.02 0.04 -0.01 -0.00 -0.03 0.08 0.25 0.25 -0.01 -0.01 0.02 0.04 -0.05 -0.19 0.01 -0.00 -0.01 -0.04 -0.03 0.11 -0.08 0.06 0.02 -0.01 0.02 -0.04 0.38 -0.24 0.33 -0.22 -0.06 0.38 -0.01 0.00 -0.01 0.12 0.02 0.02 0.03 -0.05 0.13 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.01 -0.01 -0.03 0.04 -0.06 0.02 0.05 0.04 0.16 0.37 -0.17 -0.01 -0.01 -0.00 -0.00 0.12 0.08 -0.01 -0.02 0.01 0.18 0.09 -0.00 0.12 0.08 -0.04 -0.04 0.23 -0.12 0.00 -0.00 -0.01 -0.02 -0.02 0.07 0.00 -0.00 0.01 -0.01 -0.06 -0.06 -0.01 -0.02 0.03 0.07 -0.08 -0.33 0.03 -0.01 -0.02 -0.15 -0.11 0.40 -0.29 0.20 0.05 0.00 -0.01 0.02 -0.16 0.09 -0.14 0.09 0.02 -0.16 -0.01 0.00 -0.01 0.19 0.04 0.03 0.04 -0.08 0.22 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 0.13 -0.21 0.31 0.07 0.04 0.07 -0.04 -0.08 0.04 -0.00 -0.00 -0.01 0.00 0.04 0.03 -0.02 -0.04 0.02 0.37 0.18 -0.01 0.05 0.01 0.01 -0.08 0.46 -0.26 -0.00 -0.00 -0.01 -0.03 -0.03 0.11 -0.02 -0.01 -0.04 0.16 0.37 0.35 0.00 0.00 -0.01 -0.01 0.02 0.07 -0.01 0.00 0.01 0.05 0.04 -0.14 0.10 -0.07 -0.02 0.00 -0.00 0.00 -0.05 0.02 -0.04 0.03 0.01 -0.04 0.00 -0.00 0.00 -0.04 -0.01 -0.01 -0.01 0.01 -0.05 -0.05 -0.02 -0.04 0.53 -0.26 0.37 0.33 0.57 0.25 -0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.00 0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 -0.03 0.05 -0.07 -0.14 -0.13 -0.14 -0.03 -0.05 0.03 -0.03 -0.05 -0.01 -0.03 0.51 0.35 -0.00 -0.00 0.00 0.03 0.02 0.00 0.52 0.34 -0.17 -0.00 0.04 -0.02 0.00 0.00 0.02 0.06 0.07 -0.23 0.00 0.00 0.01 -0.03 -0.08 -0.08 0.00 0.00 -0.00 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.05 0.04 -0.11 0.09 -0.05 -0.01 -0.00 0.00 -0.00 0.03 -0.00 0.03 -0.02 -0.00 0.03 0.00 -0.00 0.01 -0.07 -0.00 -0.00 -0.01 0.00 -0.10 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 0.02 0.00 -0.01 0.03 -0.04 0.39 0.32 0.37 -0.02 -0.02 0.01 -0.01 -0.02 -0.00 -0.01 0.18 0.12 0.00 0.01 -0.01 -0.12 -0.06 -0.00 0.18 0.12 -0.06 0.02 -0.15 0.10 -0.01 -0.01 -0.05 -0.15 -0.19 0.58 0.00 0.00 0.00 -0.03 -0.05 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.01 0.04 0.03 -0.12 0.08 -0.05 -0.01 0.00 -0.00 0.01 -0.08 0.01 -0.07 0.04 0.01 -0.06 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.00 -0.02 -0.01 -0.06 -0.06 0.11 0.02 -0.09 -0.17 -0.01 -0.00 0.00 0.08 0.03 -0.04 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.20 -0.04 -0.02 0.00 -0.00 -0.01 0.08 0.08 0.04 0.00 -0.01 0.01 -0.07 0.17 -0.14 -0.00 0.01 0.01 0.00 0.01 0.00 -0.05 0.03 -0.01 0.70 -0.55 0.13 -0.01 0.03 -0.06 0.00 0.00 -0.00 -0.03 -0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.05 0.01 -0.01 0.01 -0.01 0.01 0.06 0.02 0.01 0.01 -0.02 0.01 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.02 0.03 -0.04 -0.01 -0.00 -0.03 0.03 -0.02 0.03 -0.07 -0.07 0.57 0.11 0.07 -0.00 -0.00 0.00 0.03 0.03 0.01 -0.01 0.03 -0.03 0.20 -0.53 0.45 -0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 -0.00 0.24 -0.19 0.05 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.09 0.02 0.02 -0.02 0.01 0.00 -0.03 -0.00 0.04 0.04 -0.07 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.08 0.03 -0.04 -0.05 -0.01 -0.00 -0.04 0.04 -0.03 -0.03 0.08 0.07 0.73 0.15 0.09 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.02 -0.17 0.45 -0.37 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.07 0.00 -0.08 -0.01 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 0.01 -0.04 -0.14 -0.03 -0.12 0.12 -0.09 0.00 -0.00 0.00 0.02 0.02 -0.04 0.01 -0.06 -0.10 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.11 0.02 0.01 -0.01 -0.01 -0.00 0.10 0.09 0.05 0.00 -0.00 0.00 -0.02 0.05 -0.04 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.07 0.05 -0.01 0.00 -0.00 0.00 0.04 0.00 -0.04 -0.64 -0.02 0.67 0.08 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.06 -0.06 0.04 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.09 0.43 0.78 -0.01 0.00 0.01 0.11 0.04 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.05 -0.05 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.04 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 -0.02 -0.05 -0.02 -0.09 -0.00 -0.01 0.01 -0.00 0.15 -0.11 0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.10 -0.00 0.10 0.01 -0.00 0.00 0.02 0.00 -0.00 0.01 0.01 -0.03 -0.30 -0.09 0.04 -0.01 0.01 -0.01 0.00 0.02 0.00 0.16 -0.15 0.11 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.02 0.13 0.23 0.00 -0.02 -0.01 0.07 0.02 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 0.26 0.24 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.01 -0.00 0.00 -0.00 0.03 -0.07 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.06 0.01 -0.00 0.00 -0.05 -0.01 0.00 -0.03 -0.04 0.08 0.79 0.23 -0.10 -0.01 -0.02 -0.01 0.10 0.35 0.08 0.11 -0.12 0.08 -0.00 -0.00 -0.00 -0.33 -0.37 0.61 0.00 -0.02 -0.04 0.00 0.01 0.00 -0.10 -0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 -0.10 -0.09 0.06 0.01 0.01 0.00 0.01 -0.05 0.26 0.25 0.12 0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.11 0.09 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.04 -0.00 0.03 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.21 0.19 -0.15 0.00 0.02 0.01 -0.10 -0.12 0.19 0.00 -0.02 -0.04 -0.00 -0.04 -0.02 0.29 0.09 -0.15 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.22 0.54 0.52 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 0.03 0.01 -0.00 0.01 -0.01 0.04 -0.11 0.09 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.05 0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.05 -0.01 0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.01 -0.27 -0.08 0.03 -0.03 -0.00 -0.02 0.11 0.44 0.09 0.42 -0.41 0.30 -0.00 0.00 0.00 0.08 0.09 -0.15 0.01 -0.09 -0.15 -0.00 -0.01 -0.01 0.10 0.03 -0.05 0.00 0.00 0.00 0.00 0.01 -0.00 -0.06 0.15 0.15 -0.07 -0.01 -0.01 0.01 0.01 0.02 -0.19 -0.18 -0.10 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.16 -0.00 0.16 0.02 -0.01 0.00 0.02 0.00 -0.00 0.01 0.01 -0.02 -0.26 -0.08 0.03 -0.01 0.01 -0.01 -0.03 -0.07 -0.02 0.15 -0.14 0.11 -0.00 0.00 0.00 0.15 0.17 -0.33 0.01 -0.03 -0.06 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.09 0.08 -0.05 -0.01 -0.01 -0.05 -0.05 0.00 0.57 0.54 0.31 -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 -0.04 0.03 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 0.09 -0.00 -0.10 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.11 -0.03 0.01 -0.00 -0.00 -0.00 0.01 0.04 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.09 -0.06 -0.00 0.04 0.78 0.28 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.27 -0.24 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.05 0.02 -0.00 0.00 -0.00 0.02 -0.05 0.04 -0.00 0.00 0.01 0.01 0.02 -0.00 0.01 -0.00 0.00 -0.08 0.07 -0.02 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.10 0.03 -0.01 0.01 -0.07 0.00 0.22 0.73 0.17 -0.33 0.29 -0.24 -0.00 -0.00 -0.00 0.12 0.13 -0.23 -0.01 0.05 0.10 0.00 0.00 -0.00 -0.05 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 -0.02 -0.11 -0.01 -0.02 -0.01 -0.01 0.01 0.06 0.06 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.11 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.06 0.00 0.28 0.89 -0.13 0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.02 -0.09 0.20 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.09 -0.22 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 0.85 0.47 0.00 0.00 -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 0.06 -0.12 0.07 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.03 -0.02 0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.02 -0.02 0.03 0.01 -0.06 0.83 -0.39 0.38 -0.00 -0.00 -0.00 -0.00 -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 -0.01 -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 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.04 0.12 -0.02 0.00 0.01 -0.02 0.02 -0.01 -0.01 -0.03 -0.16 0.37 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.05 -0.07 -0.35 0.83 -0.08 -0.01 -0.01 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 0.01 -0.01 -0.03 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 -0.09 -0.28 0.04 0.00 0.02 -0.05 0.04 -0.02 -0.01 -0.08 -0.35 0.81 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.03 0.14 -0.32 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.02 0.13 0.07 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.05 0.03 -0.40 0.75 -0.49 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 -0.01 -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 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 162.09508 2112.46080 3233.59596 3783.40104 1.0 -7.1E-4 8.9E-4 7.2E-4 0.99983 -0.01839 -8.8E-4 0.01839 0.99983 asymmetric 1 0.04100 0.02679 0.02289 0.85433 0.55812 0.47702 579461.1 36.92 54.09 61.94 68.15 82.63 91.78 98.15 126.93 134.86 249.14 249.75 263.99 270.54 281.16 293.12 310.71 327.05 331.40 346.26 358.07 363.20 376.20 378.67 389.80 400.35 404.83 427.82 573.55 609.70 632.89 655.20 718.19 723.16 775.66 791.94 840.32 899.18 927.05 965.09 1000.39 1027.86 1068.61 1089.82 1112.02 1157.66 1206.65 1227.29 1273.39 2304.08 2320.46 2326.46 2328.14 2331.09 2345.91 2373.96 2387.14 2393.46 4675.19 4703.50 4795.92 4828.84 4860.20 4957.11 5017.90 5033.68 5056.30 5058.59 5079.56 5098.36 5505.71 5506.82 5509.34 5510.45 5511.14 5513.90 0.220705 0.243482 0.244426 0.169212 -688.106056 -688.083280 -688.082336 -688.157549 152.787 76.735 158.301 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.625 151.010 70.774 85.518 1 0.593 1.985 6.139 2 0.594 1.982 5.382 3 0.595 1.980 5.114 4 0.595 1.979 4.924 5 0.596 1.975 4.544 6 0.597 1.972 4.336 7 0.598 1.969 4.204 8 0.601 1.957 3.699 9 0.603 1.954 3.581 10 0.627 1.875 2.401 11 0.627 1.875 2.396 12 0.631 1.862 2.293 13 0.633 1.856 2.247 14 0.636 1.846 2.176 15 0.639 1.835 2.099 16 0.645 1.817 1.993 17 0.651 1.799 1.900 18 0.652 1.795 1.876 19 0.658 1.778 1.798 20 0.662 1.765 1.739 21 0.664 1.759 1.714 22 0.669 1.743 1.652 23 0.670 1.740 1.641 24 0.675 1.727 1.590 25 0.679 1.714 1.544 26 0.681 1.708 1.525 27 0.691 1.679 1.432 28 0.765 1.473 0.968 29 0.786 1.419 0.879 30 0.800 1.383 0.827 31 0.814 1.349 0.780 32 0.855 1.252 0.660 33 0.858 1.244 0.652 34 0.894 1.164 0.567 35 0.906 1.139 0.543 36 0.941 1.066 0.478 0.147213e-77 -77.832055 -179.214930 0.484336e+24 23.685147 54.537066 0.997269e-92 -92.001188 -211.840564 1 0.806991e+01 0.906869 2.088142 2 0.550436e+01 0.740707 1.705540 3 0.480500e+01 0.681693 1.569656 4 0.436514e+01 0.639999 1.473651 5 0.359691e+01 0.555930 1.280076 6 0.323584e+01 0.509987 1.174288 7 0.302396e+01 0.480577 1.106568 8 0.233134e+01 0.367606 0.846443 9 0.219205e+01 0.340850 0.784837 10 0.116258e+01 0.065423 0.150642 11 0.115961e+01 0.064312 0.148085 12 0.109334e+01 0.038757 0.089242 13 0.106514e+01 0.027407 0.063106 14 0.102215e+01 0.009514 0.021907 15 0.977307e+00 -0.009969 -0.022955 16 0.917486e+00 -0.037401 -0.086118 17 0.867489e+00 -0.061736 -0.142152 18 0.854971e+00 -0.068048 -0.156687 19 0.814507e+00 -0.089105 -0.205172 20 0.784650e+00 -0.105324 -0.242517 21 0.772255e+00 -0.112239 -0.258441 22 0.742309e+00 -0.129415 -0.297990 23 0.736832e+00 -0.132631 -0.305395 24 0.712998e+00 -0.146912 -0.338277 25 0.691585e+00 -0.160155 -0.368770 26 0.682804e+00 -0.165704 -0.381548 27 0.640518e+00 -0.193468 -0.445477 28 0.447564e+00 -0.349145 -0.803936 29 0.413163e+00 -0.383879 -0.883913 30 0.393033e+00 -0.405571 -0.933862 31 0.374925e+00 -0.426056 -0.981030 32 0.329497e+00 -0.482149 -1.110189 33 0.326232e+00 -0.486473 -1.120146 34 0.294129e+00 -0.531462 -1.223736 35 0.284992e+00 -0.545168 -1.255295 36 0.259847e+00 -0.585282 -1.347662 0.328106e+10 9.516014 21.911433 1 0.858538e+01 0.933760 2.150061 2 0.602702e+01 0.780103 1.796253 3 0.533094e+01 0.726804 1.673528 4 0.489369e+01 0.689636 1.587946 5 0.413150e+01 0.616108 1.418641 6 0.377424e+01 0.576830 1.328199 7 0.356502e+01 0.552062 1.271170 8 0.288436e+01 0.460049 1.059301 9 0.274835e+01 0.439072 1.011001 10 0.176554e+01 0.246878 0.568457 11 0.176281e+01 0.246206 0.566911 12 0.170225e+01 0.231023 0.531950 13 0.167666e+01 0.224444 0.516802 14 0.163789e+01 0.214284 0.493407 15 0.159778e+01 0.203518 0.468617 16 0.154488e+01 0.188896 0.434948 17 0.150127e+01 0.176458 0.406310 18 0.149044e+01 0.173315 0.399073 19 0.145573e+01 0.163081 0.375508 20 0.143042e+01 0.155463 0.357966 21 0.141999e+01 0.152285 0.350648 22 0.139500e+01 0.144574 0.332893 23 0.139046e+01 0.143159 0.329636 24 0.137084e+01 0.136987 0.315425 25 0.135340e+01 0.131426 0.302619 26 0.134630e+01 0.129141 0.297359 27 0.131257e+01 0.118121 0.271984 28 0.117105e+01 0.068577 0.157904 29 0.114862e+01 0.060175 0.138558 30 0.113598e+01 0.055372 0.127499 31 0.112495e+01 0.051135 0.117743 32 0.109881e+01 0.040921 0.094224 33 0.109702e+01 0.040213 0.092593 34 0.108010e+01 0.033463 0.077050 35 0.107552e+01 0.031617 0.072802 36 0.106349e+01 0.026733 0.061556 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.181980e+07 6.260024 14.414238 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4749 0.8825 -0.1281 2.6307 -76.8754 -45.3201 -62.4522 -0.9434 0.9181 -9.1741 -15.3262 16.2291 -0.9030 -0.9434 0.9181 -9.1741 -88.5489 27.6830 26.3096 -0.9200 35.6362 -41.8156 13.6189 -14.1278 -3.1831 19.8138 -1619.4864 -595.0862 -511.1954 5.6494 30.8604 64.2356 -43.8086 -42.5572 -66.7818 -502.5329 -396.1562 -230.5247 -12.0888 59.0099 -29.6399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3267614 7.163E-10 8.745E-6 0.2207051 0.2434816 -688.0832798 -688.0823356 -688.1575494 12.5507561,-11.0890052,-1.4617509,-1.769695,6.3388501,0.8907165 C01 [X(H18O9)] -0.4746614 -0.9171946 0.0682426 -1.165137 -0.0439814 -0.048152 -0.050176 -1.0232033 0.1631273 -0.0333427 0.1473317 -1.0365404 0.8145773 -0.1994707 -0.1131736 -0.1475045 0.4187843 0.0063605 -0.0910316 0.0043879 0.432294 0.6698408 0.2654978 0.1739379 0.2133353 0.5212601 0.0867266 0.1517887 0.1011088 0.5031408 0.3638636 -0.0038601 0.0090546 0.0294249 0.3917834 -0.0613008 0.0641534 -0.0682806 0.3265151 0.498052 -0.0768348 0.1918713 -0.0843671 0.4764799 -0.2308096 0.1654605 -0.1961834 0.7152348 0.5786106 -0.0052487 -0.3490886 -0.0053122 0.4055071 0.0702556 -0.3326769 0.06131 0.8255477 -1.135816 -0.101334 -0.0623538 -0.0992894 -0.9759652 0.0831145 -0.0557186 0.0740871 -1.1319715 0.3758895 -0.0428252 0.0468261 -0.0839785 0.7782645 -0.196511 0.0809446 -0.2316877 0.5166583 -0.8634144 0.0962637 0.0718357 0.0617866 -1.222299 -0.0026762 0.0597909 0.0174572 -0.9965611 0.3093955 0.004549 -0.0538599 0.0583606 0.3706462 0.0230734 -0.0511715 0.0001148 0.4015804 0.616022 0.0252616 -0.2419648 0.0583267 0.3803255 -0.0155424 -0.2913659 0.0138841 0.7000125 0.3280465 0.0379765 -0.0377025 0.0092767 1.156025 0.0712997 -0.0374286 0.0901982 0.3965318 -1.1521198 -0.0483117 -0.0608173 -0.0440023 -1.18854 0.0157674 -0.0805825 0.0336275 -0.9235769 0.558024 -0.2040658 -0.1385193 -0.1942219 0.6938685 0.1618222 -0.1081839 0.1177058 0.4438512 -1.0659038 -0.0817882 -0.2002968 -0.093312 -1.1475946 0.0461202 -0.2432762 0.0391057 -0.7711209 0.9620253 0.1465643 0.3397635 0.1231125 0.4080073 0.020602 0.3215554 0.0247279 0.5310781 -0.9309051 -0.1334559 0.1220903 -0.1254702 -1.1087906 -0.0493682 0.1611408 -0.0625785 -1.0025735 0.3598778 0.02742 -0.0156364 0.0358799 0.3932111 0.0231409 -0.0710436 0.0440762 0.346492 -1.1101432 -0.1148263 0.0680204 -0.1231591 -1.1422635 -0.0770765 0.0967108 -0.0415965 -0.8957756 0.8139881 0.4014227 0.0791275 0.3846279 0.7621475 0.1267266 0.0996561 0.1416618 0.3492036 0.3998155 -0.0315079 0.0178802 -0.0104676 0.3721894 0.0780818 -0.0263497 0.0363233 0.3183452 -0.8851649 0.1723864 0.1459285 0.1663528 -1.1008179 0.1424787 0.1779579 0.1673608 -0.9236216 0.4129876 -0.0138515 -0.045244 -0.0218576 0.7645223 -0.3695535 -0.0459871 -0.3475237 0.6567569 0.3857859 -0.0560181 -0.0378179 -0.0435512 0.3635761 -0.0099521 -0.0652163 -0.065354 0.3324514 -0.9723975 0.0637892 0.1891426 0.0760726 -1.0061975 0.187278 0.2201367 0.1685724 -0.8701959 0.4095042 -0.0018141 -0.0471136 -0.0252711 0.3661323 -0.0762851 -0.0554869 -0.0206036 0.3173663 0.4246954 -0.0819368 -0.0037379 -0.0646158 0.8929413 -0.2168999 -0.0104338 -0.2492332 0.4388772 98.9559726|0.0676146|101.5015843|0.2663264|-2.006986|95.877394 -0.000002202 0.000007404 0.000000418 0.000005419 -0.000009068 -0.000003008 -0.000006127 0.000006301 -0.000005584 0.000001888 -0.000002658 -0.000005660 0.000001959 -0.000008180 0.000003154 -0.000000106 -0.000010987 -0.000004716 0.000001085 -0.000000003 0.000004198 -0.000003986 0.000005962 -0.000003150 -0.000025365 0.000027004 -0.000014882 0.000012349 -0.000008461 0.000001661 -0.000002564 -0.000003416 0.000010007 0.000008888 -0.000007438 0.000008873 0.000004166 0.000002325 -0.000008984 -0.000008443 0.000003403 0.000001873 0.000003550 0.000009195 0.000017033 -0.000008791 -0.000007898 -0.000001045 0.000014461 0.000007992 0.000015028 -0.000004456 0.000002002 0.000000325 -0.000009287 -0.000022816 0.000013135 0.000008742 0.000004148 -0.000002904 0.000004163 0.000002329 -0.000006697 -0.000001729 -0.000002006 -0.000018989 0.000001409 -0.000005281 -0.000002367 0.000001948 0.000004864 -0.000001503 0.000016172 -0.000005354 -0.000012013 -0.000003110 0.000008371 0.000012314 -0.000010033 0.000002264 0.000003485 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,-1.705,-1.6351;-.5374,-1.2847,-1.4076;.9968,-1.1066,-1.2622;-2.9758,2.4208,-.1862;-1.6327,-1.2785,.8132;1.7595,.0394,.4834;.0173,2.7003,.7867;.2361,1.8648,1.2478;-2.1309,-.6,-.7969;-2.9465,-.919,-1.2023;.7016,2.7743,.0889;-2.202,.3858,-.7748;-1.2128,-1.6414,1.6214;-.6997,-2.408,1.2905;-2.204,2.1167,-.6795;-1.4242,2.3535,-.1188;2.1856,-.0108,-.404;3.0529,-.4098,-.2606;.7299,.2356,1.9021;.025,-.4604,1.8728;1.138,.1741,2.7745;.3539,-3.6076,.3624;.3634,-3.0068,-.4195;-.1544,-4.3786,.0824;2.0023,2.6294,-1.2033;1.5917,2.6441,-2.0766;2.145,1.678,-1.0047; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,-1.705,-1.6351;-.5374,-1.2847,-1.4076;.9968,-1.1066,-1.2622;-2.9758,2.4208,-.1862;-1.6327,-1.2785,.8132;1.7595,.0394,.4834;.0173,2.7003,.7867;.2361,1.8648,1.2478;-2.1309,-.6,-.7969;-2.9465,-.919,-1.2023;.7016,2.7743,.0889;-2.202,.3858,-.7748;-1.2128,-1.6414,1.6214;-.6997,-2.408,1.2905;-2.204,2.1167,-.6795;-1.4242,2.3535,-.1188;2.1856,-.0108,-.404;3.0529,-.4098,-.2606;.7299,.2356,1.9021;.025,-.4604,1.8728;1.138,.1741,2.7745;.3539,-3.6076,.3624;.3634,-3.0068,-.4195;-.1544,-4.3786,.0824;2.0023,2.6294,-1.2033;1.5917,2.6441,-2.0766;2.145,1.678,-1.0047; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF205 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 593.6099445740 27 27 27 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) -0.0243100175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978900 0.000000 0.979443 1.551302 0.000000 5.473923 4.600971 5.420475 0.000000 3.158679 2.476268 3.354282 4.060496 0.000000 3.100291 3.256517 2.223098 5.342467 3.654122 0.000000 5.036055 4.582964 4.432840 3.159547 4.307501 3.194985 0.000000 4.589181 4.191505 3.963272 3.561062 3.682588 2.497390 0.979121 0.000000 2.813483 1.838813 3.202449 3.195655 1.816875 4.145269 4.244390 3.982268 0.000000 3.384549 2.445347 3.948181 3.491108 2.432582 5.089809 5.083259 4.886796 0.965002 0.000000 4.814972 4.500036 4.119901 3.704559 4.732770 2.958775 0.980189 1.545005 4.493755 5.349410 0.000000 3.384782 2.441754 3.563303 2.255355 2.369751 4.170933 3.566632 3.496084 0.988582 1.561841 3.857755 0.000000 3.598477 3.123868 3.672007 4.783001 0.980430 3.599235 4.589192 3.812092 2.788509 3.391302 5.050951 3.290882 0.000000 3.175996 2.927116 3.329892 5.538800 1.540784 3.562105 5.182945 4.374223 3.110381 3.671399 5.501236 3.785173 0.979994 0.000000 4.676984 3.857190 4.579791 0.965082 3.752612 4.623528 2.724778 3.119589 2.720247 3.168619 3.076631 1.733579 4.516650 5.159139 0.000000 4.669242 3.960306 4.374968 1.554487 3.755459 3.981625 1.737255 2.205186 3.111639 3.768332 2.177003 2.215225 4.362582 5.018212 0.989213 0.000000 2.806705 3.169331 1.830427 5.709603 4.203363 0.985735 3.670094 3.169653 4.374214 5.272584 3.193999 4.421077 4.279065 4.116187 4.885781 4.324516 0.000000 3.324526 3.869328 2.390936 6.660557 4.885020 1.558341 4.470448 3.922175 5.215015 6.094203 3.973524 5.339679 4.822418 4.525646 5.847599 5.263102 0.965442 0.000000 4.055644 3.856404 3.447556 4.782050 3.010030 1.763863 2.797685 1.823793 4.020859 4.948362 3.119877 3.973001 2.715881 3.066977 4.337187 3.634509 2.738260 3.238905 0.000000 3.733528 3.428809 3.345147 4.641685 2.130707 2.277845 3.342185 2.416967 3.434322 4.300684 3.755476 3.561642 1.729148 2.158035 4.257244 3.739591 3.170843 3.704400 0.991080 0.000000 4.863107 4.735561 4.237371 5.544032 3.692405 2.377707 3.404316 2.450045 4.903087 5.804568 3.763510 4.878357 3.186227 3.499529 5.183911 4.436864 3.351839 3.635935 0.965095 1.566730 0.000000 2.758849 3.053387 3.050877 6.908685 3.094306 3.910361 6.331184 5.544800 4.069915 4.535378 6.397226 4.875790 2.811726 1.846816 6.355844 6.239220 4.108488 4.230760 4.157222 3.506318 4.553544 0.000000 1.781709 2.180202 2.173028 6.376773 2.913907 3.470311 5.843420 5.150482 3.486649 3.990881 5.813186 4.268150 2.917847 2.100666 5.736678 5.658437 3.506607 3.742080 4.004597 3.442752 4.573766 0.986108 0.000000 3.212535 3.455324 3.720155 7.366499 3.511459 4.831386 7.115991 6.363200 4.354107 4.627726 7.203952 5.256189 3.313786 2.374937 6.853572 6.853775 4.978952 5.114331 5.038266 4.311568 5.444708 0.964948 1.549853 0.000000 4.670514 4.670343 3.869360 5.085190 5.705394 3.100355 2.811674 3.116423 5.260962 6.089456 1.839153 4.784763 6.046135 6.236602 4.269723 3.604596 2.764588 3.350956 4.122263 4.787400 4.753800 6.638446 5.921690 7.444235 0.000000 4.553523 4.518441 3.883907 4.948273 5.842510 3.656018 3.268103 3.673780 5.100967 5.835687 2.344886 4.602968 6.317142 6.489351 4.078952 3.607364 3.193522 3.841749 4.730110 5.262170 5.462615 6.823848 6.015559 7.551753 0.965110 0.000000 3.896688 4.016928 3.023055 5.238715 5.130052 2.246861 2.963363 2.958483 4.849375 5.719012 2.116841 4.540904 5.402803 5.482352 4.383213 3.739020 1.792925 2.395176 3.540182 4.165043 4.190280 5.745895 5.046177 6.569039 0.982281 1.545446 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,-.614,-1.7738;-1.1868,.2983,-1.5522;-.8247,-1.1899,-1.306;2.0131,3.2678,-.0991;-1.5626,1.4734,.5949;.2182,-1.7174,.585;2.5787,.383,1.0589;1.7347,.0709,1.4448;-.7873,1.9939,-.9636;-1.1657,2.7411,-1.4429;2.8163,-.3126,.4104;.1725,2.1999,-.8463;-1.9515,1.0409,1.3842;-2.6039,.4148,1.0064;1.8679,2.4424,-.5776;2.1439,1.7256,.0457;.3199,-2.182,-.2784;.0256,-3.0892,-.1287;.1241,-.614,1.9579;-.6515,-.0126,1.8203;.0239,-.991,2.8407;-3.5481,-.8296,.0212;-2.871,-.7886,-.6945;-4.3449,-.4433,-.3622;2.9832,-1.6721,-.8168;3.0371,-1.2991,-1.7053;2.0432,-1.9354,-.7074; 0.8543312 0.5581220 0.4770156 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= 306 RedAO= T EigKep= 2.15D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326761373456 -688.326761373 1 6.859620865915e+02 -2.814676913764e+03 8.467917760843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT64.500S Sat Oct 1 19:03:50 2022 -19.13136 -19.12946 -19.12746 -19.12269 -19.12231 -19.12098 -19.11417 -19.11322 -19.11264 -1.02909 -1.02132 -1.01608 -1.01486 -1.00975 -1.00579 -0.99783 -0.99255 -0.99156 -0.54450 -0.53840 -0.53535 -0.53156 -0.53033 -0.52910 -0.52532 -0.52120 -0.51952 -0.43892 -0.43373 -0.41859 -0.40694 -0.40081 -0.39550 -0.38623 -0.38298 -0.36813 -0.33140 -0.32920 -0.32764 -0.32243 -0.32162 -0.32005 -0.31819 -0.31523 -0.31313 0.00385 0.03937 0.04109 0.05419 0.07018 0.07853 0.09570 0.09861 0.10524 0.11770 0.12490 0.12734 0.13350 0.14238 0.14693 0.15266 0.15586 0.16785 0.16957 0.17204 0.18372 0.19215 0.19669 0.20298 0.20680 0.21431 0.21898 0.22608 0.23109 0.23667 0.24523 0.24980 0.25192 0.25881 0.26875 0.27420 0.27688 0.28066 0.28505 0.29162 0.29238 0.30221 0.31099 0.32400 0.32799 0.33909 0.36624 0.38091 0.38717 0.43861 0.45092 0.45514 0.47716 0.49261 0.50538 0.51822 0.52836 0.52886 0.54614 0.55662 0.57306 0.58242 0.58564 0.58887 0.60257 0.60851 0.63281 0.64527 0.64852 0.66170 0.67252 0.68444 0.93067 0.94366 0.96394 0.96563 0.97565 0.98078 1.00044 1.00509 1.00553 1.03226 1.03838 1.05336 1.05403 1.06062 1.06808 1.07058 1.07457 1.08206 1.09124 1.09690 1.10144 1.10266 1.11149 1.11398 1.13414 1.14946 1.16743 1.23645 1.24610 1.25184 1.26006 1.26203 1.27403 1.28806 1.30681 1.32223 1.32828 1.33048 1.34163 1.35024 1.37138 1.37765 1.38776 1.39693 1.40983 1.42262 1.43228 1.44148 1.45363 1.48178 1.49122 1.50813 1.55726 1.57387 1.58141 1.58976 1.60667 1.61145 1.62336 1.63581 1.65150 1.68091 1.68495 1.69675 1.73223 1.73910 1.74738 1.77478 1.78618 1.81626 1.82733 1.85708 2.02441 2.02762 2.03358 2.03464 2.05044 2.05888 2.20429 2.22070 2.28008 2.29123 2.30727 2.32260 2.33322 2.36708 2.39036 2.41697 2.44354 2.45371 2.56534 2.57701 2.58230 2.59493 2.59786 2.60414 2.68595 2.69785 2.70660 2.71545 2.73579 2.74330 2.75652 2.77806 2.79964 2.81447 2.84954 2.85749 3.06616 3.07649 3.08146 3.08471 3.09297 3.09510 3.10786 3.12027 3.12333 3.12967 3.13352 3.14308 3.15522 3.16126 3.17122 3.17374 3.18091 3.18849 3.29605 3.30775 3.30940 3.31093 3.32318 3.33031 3.34965 3.36421 3.36993 3.68669 3.68902 3.69754 3.72118 3.72732 3.73522 3.73627 3.75609 3.76299 3.89984 3.90886 3.91460 3.92277 3.92713 3.92846 3.94103 3.94426 3.96188 4.99358 5.00470 5.01061 5.02114 5.02453 5.03171 5.03869 5.06797 5.08667 5.35588 5.36542 5.40226 5.42046 5.44145 5.44696 5.46859 5.48552 5.49398 5.65321 5.65741 5.66790 5.67478 5.67872 5.68424 5.70929 5.74872 5.75783 49.86558 49.87979 49.89461 49.90535 49.91441 49.92791 49.93607 49.94801 49.97087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.785676 0.395270 0.405859 0.321521 0.383759 0.404035 -0.789826 0.397028 -0.783700 0.338347 0.393741 0.447174 -0.752875 0.382437 -0.762682 0.430003 -0.717836 0.325241 -0.769519 0.420167 0.343755 -0.747605 0.402883 0.322929 -0.711404 0.308123 0.398850 -0.00000 -2.4749 0.8825 -0.1281 2.6307 -76.8754 -45.3201 -62.4521 -0.9434 0.9181 -9.1741 -15.3262 16.2291 -0.9030 -0.9434 0.9181 -9.1741 -88.5489 27.6830 26.3096 -0.9200 35.6362 -41.8156 13.6189 -14.1278 -3.1831 19.8138 -1619.4864 -595.0861 -511.1953 5.6494 30.8604 64.2356 -43.8086 -42.5571 -66.7819 -502.5328 -396.1562 -230.5247 -12.0888 59.0099 -29.6399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF205 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3267614 RMSD=8.352e-10 Dipole=-0.4746614,-0.9171945,0.0682428 Quadrupole=12.5507566,-11.089005,-1.4617516,-1.7696951,6.3388508,0.8907163 PG=C01 [X(H18O9)] 0 0.3169485793 -1.7049976794 -1.6350926095 0 -0.5373870974 -1.2847356858 -1.4076373163 0 0.9967743394 -1.106577437 -1.2622146316 0 -2.9757514241 2.4208402015 -0.1861534083 0 -1.6327397027 -1.2785194899 0.8131888902 0 1.759460679 0.0393743247 0.4834278237 0 0.0172721325 2.7003404552 0.7866919644 0 0.2360667758 1.8647511317 1.2477757638 0 -2.1309339674 -0.599997951 -0.7969185407 0 -2.9464923873 -0.9189806174 -1.2023118133 0 0.7016391313 2.7742769026 0.0888771667 0 -2.2020451399 0.3857749449 -0.7748082361 0 -1.2128197109 -1.6414108528 1.6214091492 0 -0.6997373756 -2.4079849451 1.2905033887 0 -2.2040348949 2.1167288664 -0.6794623982 0 -1.4241851988 2.3534705365 -0.1188115767 0 2.185571917 -0.0107922831 -0.4040322144 0 3.0529428334 -0.4097635506 -0.2606181176 0 0.7298867658 0.2355813362 1.9021219728 0 0.0249598151 -0.4604478541 1.8727661442 0 1.137987506 0.1740993621 2.7745219464 0 0.3538968241 -3.6076329231 0.3623716271 0 0.3634129986 -3.0067547177 -0.4194622718 0 -0.1543527423 -4.3786357509 0.0824396891 0 2.0023062319 2.6293809535 -1.2033120553 0 1.5917169171 2.6440951987 -2.0766029035 0 2.1450257359 1.678034864 -1.004697285 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,-1.705,-1.6351;-.5374,-1.2847,-1.4076;.9968,-1.1066,-1.2622;-2.9758,2.4208,-.1862;-1.6327,-1.2785,.8132;1.7595,.0394,.4834;.0173,2.7003,.7867;.2361,1.8648,1.2478;-2.1309,-.6,-.7969;-2.9465,-.919,-1.2023;.7016,2.7743,.0889;-2.202,.3858,-.7748;-1.2128,-1.6414,1.6214;-.6997,-2.408,1.2905;-2.204,2.1167,-.6795;-1.4242,2.3535,-.1188;2.1856,-.0108,-.404;3.0529,-.4098,-.2606;.7299,.2356,1.9021;.025,-.4604,1.8728;1.138,.1741,2.7745;.3539,-3.6076,.3624;.3634,-3.0068,-.4195;-.1544,-4.3786,.0824;2.0023,2.6294,-1.2033;1.5917,2.6441,-2.0766;2.145,1.678,-1.0047; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF205 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 593.6099445740 27 27 27 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) -0.0243100175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978900 0.000000 0.979443 1.551302 0.000000 5.473923 4.600971 5.420475 0.000000 3.158679 2.476268 3.354282 4.060496 0.000000 3.100291 3.256517 2.223098 5.342467 3.654122 0.000000 5.036055 4.582964 4.432840 3.159547 4.307501 3.194985 0.000000 4.589181 4.191505 3.963272 3.561062 3.682588 2.497390 0.979121 0.000000 2.813483 1.838813 3.202449 3.195655 1.816875 4.145269 4.244390 3.982268 0.000000 3.384549 2.445347 3.948181 3.491108 2.432582 5.089809 5.083259 4.886796 0.965002 0.000000 4.814972 4.500036 4.119901 3.704559 4.732770 2.958775 0.980189 1.545005 4.493755 5.349410 0.000000 3.384782 2.441754 3.563303 2.255355 2.369751 4.170933 3.566632 3.496084 0.988582 1.561841 3.857755 0.000000 3.598477 3.123868 3.672007 4.783001 0.980430 3.599235 4.589192 3.812092 2.788509 3.391302 5.050951 3.290882 0.000000 3.175996 2.927116 3.329892 5.538800 1.540784 3.562105 5.182945 4.374223 3.110381 3.671399 5.501236 3.785173 0.979994 0.000000 4.676984 3.857190 4.579791 0.965082 3.752612 4.623528 2.724778 3.119589 2.720247 3.168619 3.076631 1.733579 4.516650 5.159139 0.000000 4.669242 3.960306 4.374968 1.554487 3.755459 3.981625 1.737255 2.205186 3.111639 3.768332 2.177003 2.215225 4.362582 5.018212 0.989213 0.000000 2.806705 3.169331 1.830427 5.709603 4.203363 0.985735 3.670094 3.169653 4.374214 5.272584 3.193999 4.421077 4.279065 4.116187 4.885781 4.324516 0.000000 3.324526 3.869328 2.390936 6.660557 4.885020 1.558341 4.470448 3.922175 5.215015 6.094203 3.973524 5.339679 4.822418 4.525646 5.847599 5.263102 0.965442 0.000000 4.055644 3.856404 3.447556 4.782050 3.010030 1.763863 2.797685 1.823793 4.020859 4.948362 3.119877 3.973001 2.715881 3.066977 4.337187 3.634509 2.738260 3.238905 0.000000 3.733528 3.428809 3.345147 4.641685 2.130707 2.277845 3.342185 2.416967 3.434322 4.300684 3.755476 3.561642 1.729148 2.158035 4.257244 3.739591 3.170843 3.704400 0.991080 0.000000 4.863107 4.735561 4.237371 5.544032 3.692405 2.377707 3.404316 2.450045 4.903087 5.804568 3.763510 4.878357 3.186227 3.499529 5.183911 4.436864 3.351839 3.635935 0.965095 1.566730 0.000000 2.758849 3.053387 3.050877 6.908685 3.094306 3.910361 6.331184 5.544800 4.069915 4.535378 6.397226 4.875790 2.811726 1.846816 6.355844 6.239220 4.108488 4.230760 4.157222 3.506318 4.553544 0.000000 1.781709 2.180202 2.173028 6.376773 2.913907 3.470311 5.843420 5.150482 3.486649 3.990881 5.813186 4.268150 2.917847 2.100666 5.736678 5.658437 3.506607 3.742080 4.004597 3.442752 4.573766 0.986108 0.000000 3.212535 3.455324 3.720155 7.366499 3.511459 4.831386 7.115991 6.363200 4.354107 4.627726 7.203952 5.256189 3.313786 2.374937 6.853572 6.853775 4.978952 5.114331 5.038266 4.311568 5.444708 0.964948 1.549853 0.000000 4.670514 4.670343 3.869360 5.085190 5.705394 3.100355 2.811674 3.116423 5.260962 6.089456 1.839153 4.784763 6.046135 6.236602 4.269723 3.604596 2.764588 3.350956 4.122263 4.787400 4.753800 6.638446 5.921690 7.444235 0.000000 4.553523 4.518441 3.883907 4.948273 5.842510 3.656018 3.268103 3.673780 5.100967 5.835687 2.344886 4.602968 6.317142 6.489351 4.078952 3.607364 3.193522 3.841749 4.730110 5.262170 5.462615 6.823848 6.015559 7.551753 0.965110 0.000000 3.896688 4.016928 3.023055 5.238715 5.130052 2.246861 2.963363 2.958483 4.849375 5.719012 2.116841 4.540904 5.402803 5.482352 4.383213 3.739020 1.792925 2.395176 3.540182 4.165043 4.190280 5.745895 5.046177 6.569039 0.982281 1.545446 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,-.614,-1.7738;-1.1868,.2983,-1.5522;-.8247,-1.1899,-1.306;2.0131,3.2678,-.0991;-1.5626,1.4734,.5949;.2182,-1.7174,.585;2.5787,.383,1.0589;1.7347,.0709,1.4448;-.7873,1.9939,-.9636;-1.1657,2.7411,-1.4429;2.8163,-.3126,.4104;.1725,2.1999,-.8463;-1.9515,1.0409,1.3842;-2.6039,.4148,1.0064;1.8679,2.4424,-.5776;2.1439,1.7256,.0457;.3199,-2.182,-.2784;.0256,-3.0892,-.1287;.1241,-.614,1.9579;-.6515,-.0126,1.8203;.0239,-.991,2.8407;-3.5481,-.8296,.0212;-2.871,-.7886,-.6945;-4.3449,-.4433,-.3622;2.9832,-1.6721,-.8168;3.0371,-1.2991,-1.7053;2.0432,-1.9354,-.7074; 0.8543312 0.5581220 0.4770156 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= 306 RedAO= T EigKep= 2.15D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326761373456 -688.326761373 1 6.859620865915e+02 -2.814676913764e+03 8.467917760843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7618 159.74 0.0358 0.000 45 46 0.68629 -688.041520361 2 Singlet-A 7.8293 158.36 0.0206 0.000 44 46 0.68308 44 47 -0.12634 3 Singlet-A 7.9221 156.50 0.0366 0.000 42 46 -0.23022 43 46 0.64689 4 Singlet-A 7.9596 155.77 0.0095 0.000 40 46 0.15342 41 46 -0.39286 41 48 -0.11437 42 46 0.48389 43 46 0.16908 5 Singlet-A 7.9895 155.18 0.0601 0.000 39 46 0.15547 40 46 0.26528 40 47 -0.11926 41 46 0.50805 42 46 0.29021 6 Singlet-A 8.0053 154.88 0.0442 0.000 40 46 0.58403 41 46 -0.14762 42 46 -0.25669 42 47 -0.13247 7 Singlet-A 8.0970 153.12 0.1030 0.000 39 46 0.65935 40 46 -0.10992 41 46 -0.10838 8 Singlet-A 8.1786 151.60 0.1427 0.000 37 46 -0.19389 38 46 0.64152 38 48 0.13080 9 Singlet-A 8.2084 151.05 0.1622 0.000 37 46 0.64864 37 48 -0.10386 38 46 0.19042 10 Singlet-A 8.7753 141.29 0.0323 0.000 42 46 0.14807 42 47 -0.28661 42 50 0.13686 43 47 -0.21228 45 47 0.48833 11 Singlet-A 8.8533 140.04 0.0078 0.000 41 47 0.11374 42 46 -0.11717 42 47 0.32266 43 47 0.18224 44 47 0.13335 45 47 0.41431 45 48 0.28948 12 Singlet-A 8.8766 139.68 0.0230 0.000 40 46 0.11478 40 47 0.18667 41 47 0.12152 41 48 0.14487 44 46 0.13566 44 47 0.52785 44 49 -0.10504 44 50 0.11861 45 48 -0.20462 13 Singlet-A 8.8893 139.48 0.0219 0.000 41 46 0.13656 41 48 -0.17163 42 47 -0.15328 42 48 0.14366 43 47 -0.21073 44 47 0.11254 44 48 0.26101 45 47 -0.19183 45 48 0.43337 14 Singlet-A 8.9112 139.13 0.0195 0.000 40 48 0.14239 41 46 0.10829 41 48 -0.29667 43 47 0.10793 44 48 0.41355 45 48 -0.36513 15 Singlet-A 8.9799 138.07 0.0395 0.000 40 46 -0.11964 40 47 -0.10059 40 48 0.16017 41 47 -0.11424 41 48 -0.22641 42 47 -0.27169 42 48 0.17837 43 47 0.36029 44 47 0.19195 44 48 -0.27590 16 Singlet-A 8.9826 138.03 0.0117 0.000 40 47 0.15074 40 48 -0.17891 41 48 0.23233 42 47 -0.24048 43 47 0.39588 43 48 -0.13234 44 47 -0.11572 44 48 0.27559 45 48 0.11898 17 Singlet-A 9.0254 137.37 0.0100 0.000 40 47 0.33767 40 48 0.19281 40 49 -0.12120 41 47 0.34869 44 47 -0.26655 44 48 -0.25438 18 Singlet-A 9.0416 137.13 0.0067 0.000 36 46 -0.10320 42 48 -0.18177 43 47 0.11433 43 48 0.62500 43 49 0.10536 19 Singlet-A 9.0778 136.58 0.0388 0.000 36 46 0.12971 38 46 -0.16182 38 47 0.12172 38 48 0.36358 39 48 0.15331 40 47 -0.26655 41 47 0.29276 42 47 -0.13454 42 48 -0.19098 20 Singlet-A 9.1676 135.24 0.0049 0.000 36 46 -0.22777 38 48 0.36347 40 47 0.14228 40 48 0.32100 41 47 -0.32070 42 47 0.10846 43 48 -0.13850 PT2855.500S Sat Oct 1 19:09:51 2022 -19.13136 -19.12946 -19.12746 -19.12269 -19.12231 -19.12098 -19.11417 -19.11322 -19.11264 -1.02909 -1.02132 -1.01608 -1.01486 -1.00975 -1.00579 -0.99783 -0.99255 -0.99156 -0.54450 -0.53840 -0.53535 -0.53156 -0.53033 -0.52910 -0.52532 -0.52120 -0.51952 -0.43892 -0.43373 -0.41859 -0.40694 -0.40081 -0.39550 -0.38623 -0.38298 -0.36813 -0.33140 -0.32920 -0.32764 -0.32243 -0.32162 -0.32005 -0.31819 -0.31523 -0.31313 0.00385 0.03937 0.04109 0.05419 0.07018 0.07853 0.09570 0.09861 0.10524 0.11770 0.12490 0.12734 0.13350 0.14238 0.14693 0.15266 0.15586 0.16785 0.16957 0.17204 0.18372 0.19215 0.19669 0.20298 0.20680 0.21431 0.21898 0.22608 0.23109 0.23667 0.24523 0.24980 0.25192 0.25881 0.26875 0.27420 0.27688 0.28066 0.28505 0.29162 0.29238 0.30221 0.31099 0.32400 0.32799 0.33909 0.36624 0.38091 0.38717 0.43861 0.45092 0.45514 0.47716 0.49261 0.50538 0.51822 0.52836 0.52886 0.54614 0.55662 0.57306 0.58242 0.58564 0.58887 0.60257 0.60851 0.63281 0.64527 0.64852 0.66170 0.67252 0.68444 0.93067 0.94366 0.96394 0.96563 0.97565 0.98078 1.00044 1.00509 1.00553 1.03226 1.03838 1.05336 1.05403 1.06062 1.06808 1.07058 1.07457 1.08206 1.09124 1.09690 1.10144 1.10266 1.11149 1.11398 1.13414 1.14946 1.16743 1.23645 1.24610 1.25184 1.26006 1.26203 1.27403 1.28806 1.30681 1.32223 1.32828 1.33048 1.34163 1.35024 1.37138 1.37765 1.38776 1.39693 1.40983 1.42262 1.43228 1.44148 1.45363 1.48178 1.49122 1.50813 1.55726 1.57387 1.58141 1.58976 1.60667 1.61145 1.62336 1.63581 1.65150 1.68091 1.68495 1.69675 1.73223 1.73910 1.74738 1.77478 1.78618 1.81626 1.82733 1.85708 2.02441 2.02762 2.03358 2.03464 2.05044 2.05888 2.20429 2.22070 2.28008 2.29123 2.30727 2.32260 2.33322 2.36708 2.39036 2.41697 2.44354 2.45371 2.56534 2.57701 2.58230 2.59493 2.59786 2.60414 2.68595 2.69785 2.70660 2.71545 2.73579 2.74330 2.75652 2.77806 2.79964 2.81447 2.84954 2.85749 3.06616 3.07649 3.08146 3.08471 3.09297 3.09510 3.10786 3.12027 3.12333 3.12967 3.13352 3.14308 3.15522 3.16126 3.17122 3.17374 3.18091 3.18849 3.29605 3.30775 3.30940 3.31093 3.32318 3.33031 3.34965 3.36421 3.36993 3.68669 3.68902 3.69754 3.72118 3.72732 3.73522 3.73627 3.75609 3.76299 3.89984 3.90886 3.91460 3.92277 3.92713 3.92846 3.94103 3.94426 3.96188 4.99358 5.00470 5.01061 5.02114 5.02453 5.03171 5.03869 5.06797 5.08667 5.35588 5.36542 5.40226 5.42046 5.44145 5.44696 5.46859 5.48552 5.49398 5.65321 5.65741 5.66790 5.67478 5.67872 5.68424 5.70929 5.74872 5.75783 49.86558 49.87979 49.89461 49.90535 49.91441 49.92791 49.93607 49.94801 49.97087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.785676 0.395270 0.405859 0.321521 0.383759 0.404035 -0.789826 0.397028 -0.783700 0.338347 0.393741 0.447174 -0.752875 0.382437 -0.762682 0.430003 -0.717836 0.325241 -0.769519 0.420167 0.343755 -0.747605 0.402883 0.322929 -0.711404 0.308123 0.398850 -0.00000 -2.4749 0.8825 -0.1281 2.6307 -76.8754 -45.3201 -62.4521 -0.9434 0.9181 -9.1741 -15.3262 16.2291 -0.9030 -0.9434 0.9181 -9.1741 -88.5489 27.6830 26.3096 -0.9200 35.6362 -41.8156 13.6189 -14.1278 -3.1831 19.8138 -1619.4864 -595.0861 -511.1953 5.6494 30.8604 64.2356 -43.8086 -42.5571 -66.7819 -502.5328 -396.1562 -230.5247 -12.0888 59.0099 -29.6399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF205 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3267614 RMSD=8.352e-10 PG=C01 [X(H18O9)] 0 0.3169485793 -1.7049976794 -1.6350926095 0 -0.5373870974 -1.2847356858 -1.4076373163 0 0.9967743394 -1.106577437 -1.2622146316 0 -2.9757514241 2.4208402015 -0.1861534083 0 -1.6327397027 -1.2785194899 0.8131888902 0 1.759460679 0.0393743247 0.4834278237 0 0.0172721325 2.7003404552 0.7866919644 0 0.2360667758 1.8647511317 1.2477757638 0 -2.1309339674 -0.599997951 -0.7969185407 0 -2.9464923873 -0.9189806174 -1.2023118133 0 0.7016391313 2.7742769026 0.0888771667 0 -2.2020451399 0.3857749449 -0.7748082361 0 -1.2128197109 -1.6414108528 1.6214091492 0 -0.6997373756 -2.4079849451 1.2905033887 0 -2.2040348949 2.1167288664 -0.6794623982 0 -1.4241851988 2.3534705365 -0.1188115767 0 2.185571917 -0.0107922831 -0.4040322144 0 3.0529428334 -0.4097635506 -0.2606181176 0 0.7298867658 0.2355813362 1.9021219728 0 0.0249598151 -0.4604478541 1.8727661442 0 1.137987506 0.1740993621 2.7745219464 0 0.3538968241 -3.6076329231 0.3623716271 0 0.3634129986 -3.0067547177 -0.4194622718 0 -0.1543527423 -4.3786357509 0.0824396891 0 2.0023062319 2.6293809535 -1.2033120553 0 1.5917169171 2.6440951987 -2.0766029035 0 2.1450257359 1.678034864 -1.004697285 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,-1.705,-1.6351;-.5374,-1.2847,-1.4076;.9968,-1.1066,-1.2622;-2.9758,2.4208,-.1862;-1.6327,-1.2785,.8132;1.7595,.0394,.4834;.0173,2.7003,.7867;.2361,1.8648,1.2478;-2.1309,-.6,-.7969;-2.9465,-.919,-1.2023;.7016,2.7743,.0889;-2.202,.3858,-.7748;-1.2128,-1.6414,1.6214;-.6997,-2.408,1.2905;-2.204,2.1167,-.6795;-1.4242,2.3535,-.1188;2.1856,-.0108,-.404;3.0529,-.4098,-.2606;.7299,.2356,1.9021;.025,-.4604,1.8728;1.138,.1741,2.7745;.3539,-3.6076,.3624;.3634,-3.0068,-.4195;-.1544,-4.3786,.0824;2.0023,2.6294,-1.2033;1.5917,2.6441,-2.0766;2.145,1.678,-1.0047; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF205 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 593.6099445740 27 27 27 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) -0.0243100175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978900 0.000000 0.979443 1.551302 0.000000 5.473923 4.600971 5.420475 0.000000 3.158679 2.476268 3.354282 4.060496 0.000000 3.100291 3.256517 2.223098 5.342467 3.654122 0.000000 5.036055 4.582964 4.432840 3.159547 4.307501 3.194985 0.000000 4.589181 4.191505 3.963272 3.561062 3.682588 2.497390 0.979121 0.000000 2.813483 1.838813 3.202449 3.195655 1.816875 4.145269 4.244390 3.982268 0.000000 3.384549 2.445347 3.948181 3.491108 2.432582 5.089809 5.083259 4.886796 0.965002 0.000000 4.814972 4.500036 4.119901 3.704559 4.732770 2.958775 0.980189 1.545005 4.493755 5.349410 0.000000 3.384782 2.441754 3.563303 2.255355 2.369751 4.170933 3.566632 3.496084 0.988582 1.561841 3.857755 0.000000 3.598477 3.123868 3.672007 4.783001 0.980430 3.599235 4.589192 3.812092 2.788509 3.391302 5.050951 3.290882 0.000000 3.175996 2.927116 3.329892 5.538800 1.540784 3.562105 5.182945 4.374223 3.110381 3.671399 5.501236 3.785173 0.979994 0.000000 4.676984 3.857190 4.579791 0.965082 3.752612 4.623528 2.724778 3.119589 2.720247 3.168619 3.076631 1.733579 4.516650 5.159139 0.000000 4.669242 3.960306 4.374968 1.554487 3.755459 3.981625 1.737255 2.205186 3.111639 3.768332 2.177003 2.215225 4.362582 5.018212 0.989213 0.000000 2.806705 3.169331 1.830427 5.709603 4.203363 0.985735 3.670094 3.169653 4.374214 5.272584 3.193999 4.421077 4.279065 4.116187 4.885781 4.324516 0.000000 3.324526 3.869328 2.390936 6.660557 4.885020 1.558341 4.470448 3.922175 5.215015 6.094203 3.973524 5.339679 4.822418 4.525646 5.847599 5.263102 0.965442 0.000000 4.055644 3.856404 3.447556 4.782050 3.010030 1.763863 2.797685 1.823793 4.020859 4.948362 3.119877 3.973001 2.715881 3.066977 4.337187 3.634509 2.738260 3.238905 0.000000 3.733528 3.428809 3.345147 4.641685 2.130707 2.277845 3.342185 2.416967 3.434322 4.300684 3.755476 3.561642 1.729148 2.158035 4.257244 3.739591 3.170843 3.704400 0.991080 0.000000 4.863107 4.735561 4.237371 5.544032 3.692405 2.377707 3.404316 2.450045 4.903087 5.804568 3.763510 4.878357 3.186227 3.499529 5.183911 4.436864 3.351839 3.635935 0.965095 1.566730 0.000000 2.758849 3.053387 3.050877 6.908685 3.094306 3.910361 6.331184 5.544800 4.069915 4.535378 6.397226 4.875790 2.811726 1.846816 6.355844 6.239220 4.108488 4.230760 4.157222 3.506318 4.553544 0.000000 1.781709 2.180202 2.173028 6.376773 2.913907 3.470311 5.843420 5.150482 3.486649 3.990881 5.813186 4.268150 2.917847 2.100666 5.736678 5.658437 3.506607 3.742080 4.004597 3.442752 4.573766 0.986108 0.000000 3.212535 3.455324 3.720155 7.366499 3.511459 4.831386 7.115991 6.363200 4.354107 4.627726 7.203952 5.256189 3.313786 2.374937 6.853572 6.853775 4.978952 5.114331 5.038266 4.311568 5.444708 0.964948 1.549853 0.000000 4.670514 4.670343 3.869360 5.085190 5.705394 3.100355 2.811674 3.116423 5.260962 6.089456 1.839153 4.784763 6.046135 6.236602 4.269723 3.604596 2.764588 3.350956 4.122263 4.787400 4.753800 6.638446 5.921690 7.444235 0.000000 4.553523 4.518441 3.883907 4.948273 5.842510 3.656018 3.268103 3.673780 5.100967 5.835687 2.344886 4.602968 6.317142 6.489351 4.078952 3.607364 3.193522 3.841749 4.730110 5.262170 5.462615 6.823848 6.015559 7.551753 0.965110 0.000000 3.896688 4.016928 3.023055 5.238715 5.130052 2.246861 2.963363 2.958483 4.849375 5.719012 2.116841 4.540904 5.402803 5.482352 4.383213 3.739020 1.792925 2.395176 3.540182 4.165043 4.190280 5.745895 5.046177 6.569039 0.982281 1.545446 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,-.614,-1.7738;-1.1868,.2983,-1.5522;-.8247,-1.1899,-1.306;2.0131,3.2678,-.0991;-1.5626,1.4734,.5949;.2182,-1.7174,.585;2.5787,.383,1.0589;1.7347,.0709,1.4448;-.7873,1.9939,-.9636;-1.1657,2.7411,-1.4429;2.8163,-.3126,.4104;.1725,2.1999,-.8463;-1.9515,1.0409,1.3842;-2.6039,.4148,1.0064;1.8679,2.4424,-.5776;2.1439,1.7256,.0457;.3199,-2.182,-.2784;.0256,-3.0892,-.1287;.1241,-.614,1.9579;-.6515,-.0126,1.8203;.0239,-.991,2.8407;-3.5481,-.8296,.0212;-2.871,-.7886,-.6945;-4.3449,-.4433,-.3622;2.9832,-1.6721,-.8168;3.0371,-1.2991,-1.7053;2.0432,-1.9354,-.7074; 0.8543312 0.5581220 0.4770156 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= 513 RedAO= T EigKep= 1.39D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333831835604 -688.350839875482 -0.017008039878 -688.350913954027 -0.000074078544 -688.350927724562 -0.000013770535 -688.350935373918 -0.000007649356 -688.350935430928 -0.000000057011 -688.350935444031 -0.000000013103 -688.350935444336 -0.000000000305 -688.350935444 8 6.859015756774e+02 -2.814856570167e+03 8.470077693305e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT856.600S Sat Oct 1 19:11:39 2022 -19.13109 -19.12915 -19.12718 -19.12256 -19.12208 -19.12069 -19.11403 -19.11313 -19.11255 -1.02822 -1.02045 -1.01509 -1.01387 -1.00866 -1.00474 -0.99678 -0.99150 -0.99047 -0.54353 -0.53742 -0.53436 -0.53036 -0.52921 -0.52800 -0.52426 -0.52018 -0.51842 -0.43897 -0.43370 -0.41871 -0.40711 -0.40097 -0.39569 -0.38644 -0.38313 -0.36837 -0.33160 -0.32949 -0.32782 -0.32266 -0.32188 -0.32021 -0.31848 -0.31552 -0.31334 0.00270 0.03814 0.03938 0.05231 0.06874 0.07664 0.09401 0.09712 0.10421 0.11646 0.12402 0.12619 0.13200 0.14143 0.14542 0.15038 0.15444 0.16622 0.16776 0.17070 0.18194 0.18872 0.19414 0.19991 0.20516 0.20977 0.21648 0.22228 0.22559 0.23335 0.24139 0.24667 0.24868 0.25398 0.26575 0.27014 0.27135 0.27887 0.28138 0.28755 0.28989 0.30037 0.30536 0.31483 0.31725 0.32839 0.34746 0.36836 0.37550 0.41663 0.42235 0.43713 0.45989 0.46883 0.48292 0.48902 0.49761 0.50290 0.51873 0.52994 0.54121 0.54477 0.54945 0.55301 0.55607 0.55981 0.56689 0.56971 0.58161 0.58661 0.60534 0.62305 0.62745 0.63235 0.64545 0.65635 0.66037 0.67978 0.68900 0.69255 0.71264 0.72467 0.73282 0.75577 0.75742 0.76576 0.77202 0.78292 0.80182 0.80903 0.81321 0.82033 0.82794 0.83869 0.84521 0.85506 0.86444 0.86589 0.87032 0.87821 0.89453 0.90658 0.91240 0.92220 0.93101 0.93373 0.94393 0.94730 0.95784 0.97160 0.97571 0.97893 0.98957 0.99969 1.00893 1.01559 1.01809 1.02043 1.03651 1.04027 1.04489 1.05094 1.05572 1.06463 1.07034 1.07641 1.08194 1.08828 1.09502 1.10185 1.11084 1.12215 1.12711 1.14354 1.14634 1.14800 1.16083 1.16605 1.18308 1.18445 1.20425 1.22367 1.23448 1.23994 1.24325 1.25485 1.27516 1.28653 1.30409 1.30809 1.32181 1.32346 1.34089 1.34448 1.36591 1.37929 1.38197 1.39342 1.40650 1.41450 1.43422 1.44639 1.45405 1.46956 1.48396 1.49527 1.50972 1.54577 1.55738 1.55775 1.57053 1.57986 1.58230 1.59138 1.59357 1.60114 1.62136 1.63889 1.65422 1.66729 1.68795 1.71635 1.74031 1.76141 1.78584 1.79977 1.83492 1.83851 1.86565 1.91413 1.92007 1.97343 2.01306 2.06806 2.08975 2.10083 2.10530 2.16812 2.19120 2.21258 2.23152 2.26551 2.28860 2.29627 2.30619 2.34740 2.39561 2.69459 2.71502 2.72675 2.72805 2.74396 2.75199 2.75840 2.78366 2.79812 2.80063 2.81582 2.84776 2.87045 2.88986 2.90458 2.92096 2.95716 2.99201 3.09249 3.10929 3.12497 3.14099 3.15661 3.16414 3.18036 3.19524 3.21579 3.21812 3.23121 3.26622 3.27360 3.27603 3.28933 3.30201 3.32427 3.33296 3.33487 3.35164 3.35680 3.37084 3.40340 3.41328 3.42066 3.43611 3.44356 3.44566 3.46650 3.47500 3.48653 3.49210 3.50009 3.50109 3.50565 3.51926 3.53041 3.53936 3.54895 3.55466 3.57589 3.59682 3.61592 3.63136 3.64067 3.77215 3.80565 3.81571 3.82092 3.86569 3.88708 3.94960 3.96110 3.98338 4.00464 4.01458 4.02578 4.03573 4.04868 4.08248 4.11443 4.14134 4.14682 4.16057 4.17226 4.18292 4.19004 4.21342 4.22526 4.23812 4.26174 4.28170 4.31356 4.31992 4.32234 4.34455 4.35351 4.36962 4.39136 4.41354 4.43331 4.63031 4.64068 4.64561 4.64686 4.65189 4.66396 4.72760 4.76859 4.78805 4.82810 4.84470 4.85551 4.86132 4.87829 4.88579 4.89703 4.91396 4.91977 5.01495 5.02499 5.03282 5.04988 5.05103 5.07318 5.14178 5.15241 5.15693 5.17637 5.18386 5.18606 5.19735 5.21380 5.23678 5.25154 5.26859 5.27383 5.28057 5.28953 5.29706 5.29884 5.30619 5.31900 5.32911 5.35137 5.35665 5.36772 5.38395 5.38811 5.40259 5.40420 5.40920 5.42104 5.43411 5.44277 5.44905 5.45200 5.46149 5.47305 5.48166 5.49897 5.55385 5.56644 5.57473 5.57750 5.57813 5.58465 5.58630 5.59496 5.59926 5.60492 5.61235 5.61745 5.62031 5.66654 5.67969 5.70273 5.71108 5.71668 5.73844 5.74118 5.74558 5.77923 5.82280 5.82944 5.86944 5.88331 5.90896 5.93583 5.96977 5.97324 6.93052 6.93974 6.95151 6.96001 6.96804 6.98501 6.98867 6.99840 7.00214 7.01187 7.01600 7.04195 7.06053 7.06958 7.09084 7.11249 7.12437 7.16614 14.35122 14.36032 14.37863 14.37975 14.38171 14.38615 14.39102 14.39644 14.39674 14.40334 14.40642 14.41003 14.41233 14.42046 14.43030 14.44102 14.44536 14.44826 14.45405 14.45465 14.46105 14.47117 14.48253 14.48545 14.49721 14.50827 14.51228 14.66478 14.67872 14.67962 14.68108 14.68365 14.68989 14.69251 14.69898 14.71294 15.05359 15.05565 15.05846 15.06394 15.06885 15.07186 15.08147 15.08321 15.08547 50.00674 50.00859 50.01260 50.01971 50.03727 50.04694 50.06477 50.08638 50.09755 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.878486 0.432186 0.454483 0.303297 0.434219 0.473954 -0.880488 0.443527 -0.772236 0.292908 0.436840 0.497078 -0.846393 0.414432 -0.831665 0.516447 -0.760563 0.288276 -0.792429 0.493104 0.302571 -0.792171 0.485381 0.291922 -0.781085 0.284237 0.490653 -0.00000 -2.3306 0.8190 -0.0643 2.4711 -75.5638 -45.1026 -61.6577 -0.8738 0.7697 -9.0094 -14.7891 15.6721 -0.8830 -0.8738 0.7697 -9.0094 -84.3300 26.7993 26.0378 -0.8065 33.8599 -39.9246 12.7642 -13.4018 -3.2523 19.3059 -1598.7584 -595.0308 -505.5488 3.6428 27.7102 62.7895 -43.5041 -41.0646 -65.1749 -496.2045 -391.1725 -228.7368 -12.3530 57.1997 -28.2820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF205 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3509354 RMSD=7.542e-09 Dipole=-0.4410802,-0.8621108,0.0860712 Quadrupole=12.123686,-10.7133376,-1.4103484,-1.729955,6.2224432,0.759401 PG=C01 [X(H18O9)] 0 0.3169485793 -1.7049976794 -1.6350926095 0 -0.5373870974 -1.2847356858 -1.4076373163 0 0.9967743394 -1.106577437 -1.2622146316 0 -2.9757514241 2.4208402015 -0.1861534083 0 -1.6327397027 -1.2785194899 0.8131888902 0 1.759460679 0.0393743247 0.4834278237 0 0.0172721325 2.7003404552 0.7866919644 0 0.2360667758 1.8647511317 1.2477757638 0 -2.1309339674 -0.599997951 -0.7969185407 0 -2.9464923873 -0.9189806174 -1.2023118133 0 0.7016391313 2.7742769026 0.0888771667 0 -2.2020451399 0.3857749449 -0.7748082361 0 -1.2128197109 -1.6414108528 1.6214091492 0 -0.6997373756 -2.4079849451 1.2905033887 0 -2.2040348949 2.1167288664 -0.6794623982 0 -1.4241851988 2.3534705365 -0.1188115767 0 2.185571917 -0.0107922831 -0.4040322144 0 3.0529428334 -0.4097635506 -0.2606181176 0 0.7298867658 0.2355813362 1.9021219728 0 0.0249598151 -0.4604478541 1.8727661442 0 1.137987506 0.1740993621 2.7745219464 0 0.3538968241 -3.6076329231 0.3623716271 0 0.3634129986 -3.0067547177 -0.4194622718 0 -0.1543527423 -4.3786357509 0.0824396891 0 2.0023062319 2.6293809535 -1.2033120553 0 1.5917169171 2.6440951987 -2.0766029035 0 2.1450257359 1.678034864 -1.004697285