Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF8 gas EM64L-G16RevC.01 29-Sep-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 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:1.0142,-1.2635,-1.8247;.8808,-1.7511,-.9947;.1583,-.8373,-2.0111;-2.253,.2215,-.3789;3.3117,.8174,-1.4458;-.9453,-2.3279,1.2475;1.6882,.1347,1.632;2.1515,.4388,.8329;-1.2631,.3844,-2.0104;-.7495,1.2075,-1.7797;.9238,.7376,1.7164;-1.7304,.5725,-2.8262;2.4595,.7647,-1.0108;1.9843,-.0275,-1.3893;-2.4577,.2518,.5704;-2.3577,-.6703,.8894;-1.9011,-2.2717,1.4476;-1.9734,-2.355,2.3993;.1909,2.4208,-1.1914;-.0519,2.4203,-.2492;1.0879,2.0453,-1.2089;.7676,-2.169,.8735;1.368,-2.8565,1.1673;1.1291,-1.3006,1.2257;-.5518,1.7535,1.4543;-1.3225,1.1707,1.1722;-.8877,2.3569,2.119; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211438/Gau-35613.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211438/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF8/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 14 22 9 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9718 0.9741 1.6304 1.9177 1.8744 1.9152 0.9716 0.9583 0.9781 1.7604 0.9725 0.9771 1.5929 1.8974 0.9973 0.9588 1.6439 1.8106 0.9983 1.8869 0.9808 1.5796 1.7563 0.958 0.973 0.9725 1.8964 0.9589 1.0044 1.0066 0.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 9 8 8 11 7 3 3 3 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 19 13 2 2 2 6 6 23 11 11 11 20 20 26 1 1 1 2 3 4 7 7 7 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 21 22 22 22 22 22 22 25 25 25 25 25 25 3 14 14 22 9 15 11 24 24 13 4 10 12 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 25 19 6 23 24 23 24 24 20 26 27 26 27 27 105.2053 103.5255 104.0173 161.707 162.068 159.8102 104.5174 103.8503 107.6654 158.351 109.6821 98.4794 119.8066 98.0119 119.3212 106.6157 126.504 107.1519 124.1545 98.9072 95.7744 98.786 105.484 103.8241 110.4678 103.9689 105.7853 112.0422 101.7324 103.6591 104.32 159.3638 158.526 106.5035 114.6888 97.5785 118.6509 110.7221 106.6824 96.4593 109.8532 122.5785 98.8404 119.6061 106.8862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 17 9 7 1 15 7 15 17 9 7 1 15 7 15 6 10 11 14 16 24 26 6 10 11 14 16 24 26 22 19 25 13 17 22 25 22 19 25 13 17 22 25 4 1 3 7 1 1 1 4 1 3 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.8611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8003 166.3912 172.4703 172.9476 174.2071 174.6306 175.2241 187.4847 182.2106 186.2585 174.0468 181.0724 176.5251 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 14 2 14 2 2 2 3 3 3 1 1 1 1 1 1 15 15 15 9 9 8 8 8 11 11 11 8 8 8 24 24 24 3 3 4 4 12 12 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 5 8 14 10 21 10 20 19 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 13 13 13 19 19 19 19 20 20 20 2 2 3 3 13 13 13 13 13 13 22 22 22 9 9 9 9 9 9 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 21 21 21 20 20 21 21 25 25 25 22 22 9 9 5 8 21 5 8 21 6 23 24 4 10 12 3 10 12 16 26 2 6 23 2 6 23 20 26 27 20 26 27 20 21 20 21 20 21 6 18 6 18 11 20 27 11 20 27 2 23 24 2 23 24 13 13 5 14 21 19 19 19 25 25 13 13 11 26 27 -86.3658 22.5115 84.7996 -23.7215 120.6395 -12.4134 -108.6537 -130.9379 96.0091 -0.2311 107.5144 -119.125 -6.7979 -76.731 24.9809 139.7267 65.334 -36.7002 -150.9211 -99.3051 16.9164 -20.9814 -130.4437 96.8569 88.5003 -20.962 -153.6614 6.4944 106.6837 -124.8522 -99.9934 0.1959 128.66 -100.2753 6.6265 10.0119 116.9138 134.602 -118.4962 61.6354 173.9068 -47.3533 64.9181 -83.0765 15.6088 139.8218 28.6069 127.2921 -108.4949 -55.8309 171.3703 47.8166 -172.0891 55.1121 -68.4416 -68.9794 43.7697 -151.6737 -32.5073 67.353 159.9685 -57.7397 42.2286 36.0175 -71.5562 -41.2996 64.8415 61.2943 -50.0209 -165.2654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 617.3697882962 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= 2.46D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00155 0.00324 0.00502 0.00577 0.00631 0.00732 0.00819 0.01031 0.01350 0.01450 0.01660 0.01902 0.02092 0.02369 0.02484 0.02939 0.03522 0.03553 0.03678 0.03911 0.04135 0.04254 0.04434 0.04706 0.04913 0.05068 0.05158 0.05267 0.05384 0.05485 0.05703 0.05927 0.06013 0.06221 0.06525 0.06821 0.06966 0.07089 0.07181 0.07546 0.07667 0.08065 0.08403 0.08779 0.08988 0.09088 0.09383 0.09844 0.09993 0.11238 0.12702 0.13664 0.14344 0.15420 0.16719 0.18656 0.39671 0.41600 0.42958 0.44671 0.45537 0.46680 0.48587 0.49159 0.50348 0.50525 0.50704 0.52342 0.53844 0.55722 0.55758 0.55818 0.55884 0.57961 -1.72564942e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.84021 1.84384 3.16197 3.63400 3.56271 3.57038 1.84142 1.81685 1.85139 3.37616 1.84180 1.84755 3.10977 3.57869 1.88305 1.81751 3.17679 3.47561 1.88411 3.57432 1.85034 3.08539 3.38355 1.81578 1.84311 1.84153 3.57411 1.81789 1.89188 1.89415 1.81725 1.85715 1.87198 1.87024 2.80606 2.81359 2.79472 1.83277 1.85826 1.94789 2.77568 1.76795 1.72914 2.15193 1.72345 2.13282 1.87280 2.23743 1.87851 2.20027 1.70106 1.60805 1.72811 1.84889 1.87196 1.99667 1.86548 1.86472 2.15136 1.83822 1.85384 1.82975 2.78357 2.76530 1.74405 2.06617 1.67334 2.11466 1.95370 1.86412 1.63008 1.86488 2.16737 1.72178 2.14765 1.87122 2.91645 2.98811 2.89973 2.96701 2.98539 3.00120 3.00291 3.14920 3.31012 3.18222 3.28055 3.06600 3.16587 3.07113 -1.75994 0.23712 1.75021 -0.24803 2.06436 -0.27943 -1.88951 -2.26951 1.66988 0.05981 2.11625 -1.83238 0.13469 -1.57114 0.18973 2.24442 1.22339 -0.54206 -2.58246 -1.86417 0.27534 -0.46195 -2.22637 1.64600 1.49966 -0.26476 -2.67557 0.13063 1.85637 -2.21494 -1.79899 -0.07325 2.13863 -1.68293 0.21738 0.09067 1.99098 2.33513 -2.04774 1.27559 -2.86869 -0.71977 1.41914 -1.46023 0.18946 2.42565 0.55334 2.20303 -1.84396 -1.02608 2.95223 0.69483 2.93791 0.63304 -1.62436 -1.33294 0.73489 -2.54196 -0.45706 1.27746 2.70614 -1.09114 0.61762 0.61735 -1.33476 -0.69263 1.24829 1.11446 -0.76391 -2.80833 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 -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 -0.00006 -0.00004 -0.00048 0.00033 -0.00002 0.00066 -0.00006 -0.00003 -0.00007 0.00045 -0.00005 -0.00006 -0.00011 0.00086 -0.00007 -0.00004 0.00011 0.00089 0.00004 -0.00065 0.00000 0.00036 -0.00044 -0.00002 -0.00004 0.00000 0.00030 -0.00003 -0.00003 -0.00008 -0.00003 0.00035 0.00008 0.00025 0.00003 0.00013 0.00002 -0.00006 -0.00007 -0.00012 0.00008 -0.00058 -0.00003 -0.00001 0.00024 0.00015 0.00032 -0.00016 0.00012 0.00003 -0.00044 0.00051 -0.00024 0.00006 0.00004 -0.00014 0.00003 -0.00005 -0.00015 0.00020 0.00035 0.00008 0.00014 0.00014 -0.00100 0.00027 0.00011 0.00031 0.00015 0.00012 0.00021 0.00006 -0.00018 -0.00009 -0.00006 0.00008 0.00010 -0.00068 0.00006 0.00022 0.00030 -0.00039 -0.00016 -0.00013 0.00058 0.00006 0.00016 0.00048 -0.00018 -0.00006 -0.00091 -0.00042 0.00103 0.00066 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3.07101 -1.76090 0.23664 1.75123 -0.24739 2.06424 -0.27918 -1.88980 -2.26922 1.67055 0.05993 2.11686 -1.83201 0.13524 -1.57177 0.18916 2.24402 1.22169 -0.54353 -2.58449 -1.86289 0.27668 -0.46237 -2.22586 1.64585 1.49907 -0.26442 -2.67589 0.13065 1.85631 -2.21491 -1.79878 -0.07312 2.13884 -1.68265 0.21776 0.09051 1.99092 2.33545 -2.04733 1.27620 -2.86833 -0.71928 1.41938 -1.46083 0.18903 2.42504 0.55277 2.20263 -1.84455 -1.02600 2.95261 0.69464 2.93843 0.63385 -1.62412 -1.33104 0.73672 -2.54329 -0.45877 1.27547 2.70602 -1.09074 0.61765 0.61848 -1.33406 -0.69334 1.24788 1.11388 -0.76464 -2.80900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001297 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.000981e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 14 22 9 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9738 0.9757 1.6732 1.923 1.8853 1.8894 0.9744 0.9614 0.9797 1.7866 0.9746 0.9777 1.6456 1.8938 0.9965 0.9618 1.6811 1.8392 0.997 1.8914 0.9792 1.6327 1.7905 0.9609 0.9753 0.9745 1.8913 0.962 1.0011 1.0023 0.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 9 8 8 11 7 3 3 3 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 19 13 2 2 2 6 6 23 11 11 11 20 20 26 1 1 1 2 3 4 7 7 7 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 21 22 22 22 22 22 22 25 25 25 25 25 25 3 14 14 22 9 15 11 24 24 13 4 10 12 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 25 19 6 23 24 23 24 24 20 26 27 26 27 27 106.4067 107.2565 107.1569 160.7756 161.2071 160.1254 105.0102 106.4706 111.6061 159.035 101.296 99.0724 123.2964 98.7466 122.2018 107.3037 128.1955 107.6306 126.0659 97.4637 92.1342 99.0132 105.9335 107.2552 114.4008 106.8841 106.8408 123.2638 105.3221 106.2171 104.8369 159.4866 158.4397 99.9269 118.3828 95.8752 121.161 111.9389 106.8065 93.3966 106.85 124.181 98.6509 123.0511 107.213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 17 9 7 1 15 7 15 17 9 7 1 15 7 6 10 11 14 16 24 26 6 10 11 14 16 24 22 19 25 13 17 22 25 22 19 25 13 17 22 4 1 3 7 1 1 1 4 1 3 7 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.206 166.1426 169.9973 171.0501 171.9563 172.0541 180.436 189.6558 182.3275 187.9616 175.6689 181.391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 14 2 14 2 2 2 3 3 3 1 1 1 1 1 1 15 15 15 9 9 8 8 8 11 11 11 8 8 8 24 24 24 3 3 4 4 12 12 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 5 8 14 10 21 10 20 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 13 13 13 19 19 19 19 20 20 2 2 3 3 13 13 13 13 13 13 22 22 22 9 9 9 9 9 9 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 21 21 21 20 20 21 21 25 25 22 22 9 9 5 8 21 5 8 21 6 23 24 4 10 12 3 10 12 16 26 2 6 23 2 6 23 20 26 27 20 26 27 20 21 20 21 20 21 6 18 6 18 11 20 27 11 20 27 2 23 24 2 23 24 13 13 5 14 21 19 19 19 25 25 13 13 11 26 -100.837 13.5859 100.2795 -14.2113 118.279 -16.0104 -108.2608 -130.0336 95.677 3.4266 121.252 -104.9876 7.717 -90.0197 10.8705 128.5961 70.0949 -31.0576 -147.964 -106.809 15.7756 -26.4679 -127.5619 94.3086 85.9244 -15.1696 -153.2991 7.4845 106.3622 -126.9067 -103.0744 -4.1967 122.5344 -96.4249 12.455 5.1949 114.0748 133.7931 -117.327 73.0858 -164.3639 -41.2397 81.3106 -83.6653 10.855 138.9793 31.704 126.2243 -105.6514 -58.7903 169.1505 39.8111 168.3296 36.2705 -93.069 -76.3719 42.1062 -145.6437 -26.1874 73.1932 155.0504 -62.5175 35.3872 35.3715 -76.476 -39.6849 71.5218 63.8541 -43.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262808594 0 0 0 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 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0.6658179 0.5850686 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= 2.99D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -2.42613771e-02 5.70129565e-01 4.24155348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0.001239214 0.000416551 -0.000687923 -0.001119789 -0.002266559 0.002327594 -0.003026638 0.000216181 -0.000712766 -0.000045348 -0.000663250 -0.003236026 0.003170839 0.000507301 -0.001356496 0.002938572 -0.000752948 0.000177863 0.000110050 -0.000678087 0.000872238 0.001634827 0.001734213 -0.001955330 0.000246411 -0.002319875 0.002229481 0.000017196 0.001726561 -0.001017028 -0.001178227 0.002067121 0.000529704 -0.002000635 0.000293135 -0.002979640 -0.001568709 0.002030085 0.002468014 0.000831443 -0.001210569 -0.001414635 -0.000511390 0.000604482 0.000327854 -0.000797454 -0.001549843 -0.000150382 -0.002861377 0.001201839 -0.002454001 -0.000550834 -0.001588311 0.003755584 -0.001327409 0.000072797 -0.001297139 0.000077757 0.000726978 0.003026299 0.003030130 -0.000140203 0.000449748 -0.001937398 -0.000344255 -0.003173851 0.001917351 -0.002664214 0.001266223 0.000952868 -0.000253120 0.001212071 0.002732201 0.000115122 -0.001650637 -0.001021496 0.000480469 0.000933037 -0.000952155 0.002238399 0.002510145 0.003755584 0.001682026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.291450660845 -688.291450938379 -0.000000277535 -688.291450932263 0.000000006117 -688.291450946929 -0.000000014667 -688.291450947100 -0.000000000171 -688.291450947133 -0.000000000033 -688.291450947 6 6.860732570089e+02 -2.854384473826e+03 8.669885435977e+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) PT7164.800S Thu Sep 29 22:41:21 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 -0.651892 0.345051 0.359200 0.328222 0.305651 0.398590 -0.625492 0.332990 -0.753794 0.410755 0.358092 0.293671 -0.779643 0.415257 -0.679462 0.410545 -0.663845 0.259618 -0.619484 0.331560 0.346410 -0.774791 0.291879 0.428051 -0.786248 0.419974 0.299138 -0.00000 -19.14156 -19.13819 -19.13622 -19.13452 -19.12818 -19.11852 -19.11846 -19.11662 -19.11009 -1.03714 -1.03062 -1.02656 -1.02336 -1.01695 -1.00638 -1.00381 -0.99886 -0.99271 -0.55709 -0.55672 -0.55363 -0.54959 -0.54475 -0.53231 -0.52870 -0.52608 -0.52396 -0.45361 -0.43672 -0.42198 -0.41733 -0.40540 -0.38876 -0.38636 -0.38015 -0.35804 -0.34049 -0.33749 -0.33455 -0.33292 -0.32511 -0.32053 -0.31623 -0.31517 -0.31012 -0.00613 0.02232 0.02948 0.03396 0.04873 0.08381 0.08984 0.09210 0.09927 0.10530 0.11263 0.12465 0.13395 0.13957 0.14458 0.14782 0.15898 0.16562 0.16974 0.17851 0.18604 0.19390 0.19674 0.20977 0.21161 0.22115 0.22992 0.23372 0.23523 0.24038 0.24730 0.24882 0.25511 0.26234 0.26240 0.26935 0.27217 0.27924 0.28038 0.28525 0.28780 0.29728 0.30086 0.30560 0.31415 0.32348 0.34002 0.40506 0.41896 0.43996 0.45010 0.45086 0.46504 0.49368 0.49693 0.52242 0.52851 0.54109 0.54529 0.55374 0.56800 0.57427 0.57916 0.58972 0.59911 0.60814 0.61477 0.63329 0.65369 0.65634 0.65883 0.67415 0.91435 0.93320 0.93943 0.95143 0.96341 0.97417 0.99245 1.00023 1.01035 1.01663 1.02169 1.02385 1.03357 1.04767 1.05139 1.05361 1.05669 1.06373 1.07146 1.07434 1.08365 1.09370 1.10118 1.10970 1.11798 1.12596 1.17550 1.21719 1.23279 1.26653 1.27248 1.27900 1.28423 1.28928 1.30086 1.30979 1.33747 1.34178 1.34889 1.36751 1.39417 1.39614 1.40993 1.41352 1.44215 1.45416 1.45749 1.46798 1.47768 1.49017 1.50297 1.51529 1.52889 1.53465 1.57822 1.59312 1.60814 1.61072 1.61898 1.65974 1.70059 1.71038 1.72433 1.72962 1.74261 1.76802 1.78649 1.79630 1.81033 1.82171 1.83138 1.83856 2.01802 2.02726 2.02989 2.03437 2.04104 2.16034 2.19875 2.23822 2.26173 2.27822 2.29212 2.31073 2.32357 2.33548 2.36043 2.39563 2.41332 2.43106 2.47721 2.49919 2.51948 2.52536 2.53123 2.62206 2.64765 2.67088 2.67567 2.68418 2.70807 2.72240 2.75577 2.76987 2.78969 2.80104 2.85460 2.89722 3.05506 3.06633 3.06875 3.08293 3.09790 3.11258 3.11609 3.12428 3.13350 3.13899 3.15088 3.16080 3.16424 3.17141 3.19390 3.21260 3.22114 3.23577 3.27916 3.29459 3.30244 3.31284 3.31950 3.32434 3.33866 3.33974 3.38607 3.66835 3.67510 3.67973 3.68713 3.71880 3.75148 3.75269 3.75707 3.77048 3.88787 3.89663 3.90186 3.91121 3.91876 3.92411 3.94136 3.94208 3.94477 4.97075 4.99905 5.00325 5.01333 5.01828 5.02766 5.03444 5.04504 5.07450 5.36912 5.37868 5.39544 5.40121 5.40724 5.42915 5.44543 5.47359 5.55481 5.64297 5.64790 5.65894 5.66257 5.67389 5.67781 5.69347 5.72574 5.74962 49.86946 49.89731 49.90624 49.91651 49.91732 49.92676 49.94574 49.95878 49.96337 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 -0.658709 0.348391 0.361322 0.337310 0.309754 0.382616 -0.637639 0.331356 -0.746984 0.403320 0.361357 0.299559 -0.761680 0.398324 -0.682664 0.398028 -0.669829 0.270705 -0.631136 0.337974 0.343803 -0.747431 0.293785 0.414879 -0.777262 0.415913 0.304937 -0.00000 2.28487036e-01 6.06650004e-01 2.83026610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5808 1.5420 0.7194 1.7979 -53.1941 -54.9768 -59.4230 1.4711 6.2618 -0.1222 2.6705 0.8879 -3.5584 1.4711 6.2618 -0.1222 35.2048 34.8828 5.1145 -3.3698 44.1207 10.5362 -7.6780 -46.5503 -2.7069 -4.9229 -942.1682 -804.1622 -602.9765 -71.1613 79.9674 47.8230 4.0254 17.9288 -7.9656 -299.9903 -311.2147 -222.1189 2.6371 17.9028 22.8680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2914509 6.79E-9 1.436E-5 -1.2442846,-1.4891828,2.7334674,-2.0527272,-2.1918365,-3.7322353 C01 [X(H18O9)] 0.4441489 -0.3671809 0.4101763 0.000029764 0.000008731 -0.000010835 -0.000020168 0.000017765 0.000014972 -0.000021948 0.000008099 0.000017157 -0.000010516 0.000023611 -0.000008115 -0.000003430 0.000000131 0.000005243 0.000007451 -0.000002810 -0.000007573 -0.000034147 0.000024489 0.000003099 0.000022269 -0.000051861 0.000005736 -0.000005889 -0.000005477 -0.000003470 0.000004829 -0.000008973 0.000002332 0.000009297 0.000005679 -0.000000759 0.000008095 -0.000005612 0.000001153 -0.000005580 0.000037031 -0.000015908 -0.000015020 0.000000698 0.000009450 0.000015205 -0.000015285 0.000010027 -0.000004252 -0.000035213 0.000006358 0.000002797 0.000007757 -0.000012107 -0.000004628 0.000012584 0.000001383 -0.000001869 0.000003358 -0.000003124 -0.000011844 -0.000012199 0.000001958 0.000015887 -0.000027126 -0.000003511 0.000006135 -0.000009730 0.000006778 -0.000007140 0.000003455 0.000003653 0.000016260 0.000002584 -0.000018585 -0.000010386 -0.000005952 0.000004117 0.000014700 0.000026124 -0.000005528 0.000004128 -0.000001858 -0.000003901 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:.9023,-1.2725,-1.7121;.7798,-1.7662,-.8817;.044,-.8545,-1.9135;-2.2114,.2242,-.4071;3.3394,.776,-1.5177;-.913,-2.4128,1.3071;1.698,.202,1.5893;2.1535,.4974,.7798;-1.3215,.4372,-2.0601;-.7908,1.2521,-1.8426;.9506,.8225,1.6999;-1.7952,.6142,-2.8782;2.491,.7544,-1.0658;1.9905,-.0401,-1.4009;-2.3828,.2525,.5517;-2.3135,-.6728,.8646;-1.8892,-2.3424,1.3525;-2.1576,-2.7313,2.1892;.2204,2.4235,-1.186;-.0105,2.4621,-.2392;1.1202,2.0498,-1.2083;.8338,-2.2191,.9864;1.4698,-2.8791,1.2787;1.175,-1.3307,1.2974;-.5393,1.8784,1.4804;-1.2888,1.2705,1.2094;-.884,2.4729,2.153; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF8 gas 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:.9023,-1.2725,-1.7121;.7798,-1.7662,-.8817;.044,-.8545,-1.9135;-2.2114,.2242,-.4071;3.3394,.776,-1.5177;-.913,-2.4128,1.3071;1.698,.202,1.5893;2.1535,.4974,.7798;-1.3215,.4372,-2.0601;-.7909,1.2521,-1.8426;.9506,.8225,1.6999;-1.7952,.6141,-2.8782;2.491,.7544,-1.0658;1.9905,-.0401,-1.4009;-2.3828,.2525,.5517;-2.3135,-.6728,.8646;-1.8892,-2.3424,1.3525;-2.1576,-2.7313,2.1892;.2204,2.4235,-1.186;-.0105,2.4621,-.2392;1.1202,2.0498,-1.2083;.8338,-2.2191,.9864;1.4698,-2.8791,1.2787;1.175,-1.3307,1.2974;-.5393,1.8784,1.4804;-1.2888,1.2705,1.2094;-.884,2.4729,2.153; Optimization 9Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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/gas/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 14 22 9 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9738 0.9757 1.6732 1.923 1.8853 1.8894 0.9744 0.9614 0.9797 1.7866 0.9746 0.9777 1.6456 1.8938 0.9965 0.9618 1.6811 1.8392 0.997 1.8914 0.9792 1.6327 1.7905 0.9609 0.9753 0.9745 1.8913 0.962 1.0011 1.0023 0.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 9 8 8 11 7 3 3 3 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 19 13 2 2 2 6 6 23 11 11 11 20 20 26 1 1 1 2 3 4 7 7 7 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 21 22 22 22 22 22 22 25 25 25 25 25 25 3 14 14 22 9 15 11 24 24 13 4 10 12 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 25 19 6 23 24 23 24 24 20 26 27 26 27 27 106.4067 107.2565 107.1569 160.7756 161.2071 160.1254 105.0102 106.4706 111.6061 159.035 101.296 99.0724 123.2964 98.7466 122.2018 107.3037 128.1955 107.6306 126.0659 97.4637 92.1342 99.0132 105.9335 107.2552 114.4008 106.8841 106.8408 123.2638 105.3221 106.2171 104.8369 159.4866 158.4397 99.9269 118.3828 95.8752 121.161 111.9389 106.8065 93.3966 106.85 124.181 98.6509 123.0511 107.213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 17 9 7 1 15 7 15 17 9 7 1 15 7 15 6 10 11 14 16 24 26 6 10 11 14 16 24 26 22 19 25 13 17 22 25 22 19 25 13 17 22 25 4 1 3 7 1 1 1 4 1 3 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.206 166.1426 169.9973 171.0501 171.9563 172.0541 180.436 189.6558 182.3275 187.9616 175.6689 181.391 175.9626 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 14 2 14 2 2 2 3 3 3 1 1 1 1 1 1 15 15 15 9 9 8 8 8 11 11 11 8 8 8 24 24 24 3 3 4 4 12 12 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 5 8 14 10 21 10 20 19 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 13 13 13 19 19 19 19 20 20 20 2 2 3 3 13 13 13 13 13 13 22 22 22 9 9 9 9 9 9 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 21 21 21 20 20 21 21 25 25 25 22 22 9 9 5 8 21 5 8 21 6 23 24 4 10 12 3 10 12 16 26 2 6 23 2 6 23 20 26 27 20 26 27 20 21 20 21 20 21 6 18 6 18 11 20 27 11 20 27 2 23 24 2 23 24 13 13 5 14 21 19 19 19 25 25 13 13 11 26 27 -100.837 13.5859 100.2795 -14.2113 118.279 -16.0104 -108.2608 -130.0336 95.677 3.4266 121.252 -104.9876 7.717 -90.0197 10.8705 128.5961 70.0949 -31.0576 -147.964 -106.809 15.7756 -26.4679 -127.5619 94.3086 85.9244 -15.1696 -153.2991 7.4845 106.3622 -126.9067 -103.0744 -4.1967 122.5344 -96.4249 12.455 5.1949 114.0748 133.7931 -117.327 73.0858 -164.3639 -41.2397 81.3106 -83.6653 10.855 138.9793 31.704 126.2243 -105.6514 -58.7903 169.1505 39.8111 168.3296 36.2705 -93.069 -76.3719 42.1062 -145.6437 -26.1874 73.1932 155.0504 -62.5175 35.3872 35.3715 -76.476 -39.6849 71.5218 63.8541 -43.7688 -160.9054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00041 0.00042 0.00060 0.00065 0.00070 0.00131 0.00249 0.00281 0.00299 0.00319 0.00328 0.00403 0.00478 0.00545 0.00556 0.00683 0.00697 0.00759 0.00774 0.00833 0.00865 0.00906 0.01011 0.01080 0.01130 0.01160 0.01231 0.01307 0.01344 0.01377 0.01510 0.01546 0.01604 0.01657 0.01667 0.01723 0.01818 0.01896 0.01983 0.02071 0.02182 0.02322 0.02502 0.02583 0.02654 0.02729 0.02842 0.02879 0.03042 0.04094 0.04501 0.05319 0.05455 0.05740 0.05852 0.06633 0.33448 0.35891 0.37864 0.38843 0.39920 0.41708 0.44356 0.44843 0.45868 0.46565 0.46936 0.48578 0.49002 0.54006 0.54077 0.54118 0.54195 0.54384 Angle between quadratic step and forces= 67.68 degrees. 1 2 3 0.00164687 0.00000313 0.00000000 0.00000640 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.84021 1.84384 3.16197 3.63400 3.56271 3.57038 1.84142 1.81685 1.85139 3.37616 1.84180 1.84755 3.10977 3.57869 1.88305 1.81751 3.17679 3.47561 1.88411 3.57432 1.85034 3.08539 3.38355 1.81578 1.84311 1.84153 3.57411 1.81789 1.89188 1.89415 1.81725 1.85715 1.87198 1.87024 2.80606 2.81359 2.79472 1.83277 1.85826 1.94789 2.77568 1.76795 1.72914 2.15193 1.72345 2.13282 1.87280 2.23743 1.87851 2.20027 1.70106 1.60805 1.72811 1.84889 1.87196 1.99667 1.86548 1.86472 2.15136 1.83822 1.85384 1.82975 2.78357 2.76530 1.74405 2.06617 1.67334 2.11466 1.95370 1.86412 1.63008 1.86488 2.16737 1.72178 2.14765 1.87122 2.91645 2.98811 2.89973 2.96701 2.98539 3.00120 3.00291 3.14920 3.31012 3.18222 3.28055 3.06600 3.16587 3.07113 -1.75994 0.23712 1.75021 -0.24803 2.06436 -0.27943 -1.88951 -2.26951 1.66988 0.05981 2.11625 -1.83238 0.13469 -1.57114 0.18973 2.24442 1.22339 -0.54206 -2.58246 -1.86417 0.27534 -0.46195 -2.22637 1.64600 1.49966 -0.26476 -2.67557 0.13063 1.85637 -2.21494 -1.79899 -0.07325 2.13863 -1.68293 0.21738 0.09067 1.99098 2.33513 -2.04774 1.27559 -2.86869 -0.71977 1.41914 -1.46023 0.18946 2.42565 0.55334 2.20303 -1.84396 -1.02608 2.95223 0.69483 2.93791 0.63304 -1.62436 -1.33294 0.73489 -2.54196 -0.45706 1.27746 2.70614 -1.09114 0.61762 0.61735 -1.33476 -0.69263 1.24829 1.11446 -0.76391 -2.80833 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00008 -0.00082 -0.00055 -0.00145 0.00018 -0.00003 -0.00001 0.00003 -0.00067 -0.00004 0.00001 -0.00027 0.00124 0.00004 -0.00002 -0.00039 -0.00033 0.00008 -0.00244 0.00013 0.00023 -0.00158 0.00001 0.00001 0.00010 -0.00041 -0.00003 0.00002 -0.00007 -0.00001 0.00009 0.00056 0.00085 0.00037 0.00044 -0.00097 0.00000 -0.00024 0.00035 -0.00091 -0.00114 -0.00124 -0.00052 0.00006 0.00221 0.00013 -0.00012 0.00000 -0.00009 -0.00142 0.00238 -0.00160 -0.00000 0.00019 0.00091 0.00008 -0.00004 -0.00292 -0.00018 0.00050 -0.00022 0.00041 0.00072 -0.00275 0.00154 -0.00076 0.00038 0.00120 0.00021 0.00072 0.00023 -0.00038 -0.00049 -0.00010 0.00004 -0.00001 -0.00017 0.00066 0.00049 0.00127 -0.00026 0.00010 0.00047 0.00021 -0.00095 -0.00018 -0.00011 0.00021 -0.00002 -0.00378 -0.00251 0.00550 0.00442 0.00013 0.00114 -0.00113 0.00087 0.00188 -0.00039 0.00327 0.00244 0.00274 -0.00430 -0.00475 -0.00587 -0.00974 -0.00824 -0.00955 0.00789 0.00906 -0.00269 0.00060 -0.00130 -0.00274 0.00054 -0.00136 0.00062 0.00039 0.00003 0.00054 0.00032 -0.00004 0.00145 0.00127 0.00018 -0.00001 0.00286 0.00268 0.00419 0.00205 0.00311 0.00097 -0.00309 -0.00244 -0.00283 -0.00253 -0.00188 -0.00226 -0.00025 0.00025 -0.00195 0.00340 0.00391 0.00170 0.00848 0.00877 -0.00620 -0.00766 -0.00902 -0.00063 0.00204 0.00090 0.00282 0.00243 -0.00216 -0.00225 -0.00195 -0.00225 -0.00185 0.00000 0.00008 -0.00082 -0.00055 -0.00145 0.00018 -0.00003 -0.00001 0.00003 -0.00067 -0.00004 0.00001 -0.00027 0.00124 0.00004 -0.00002 -0.00039 -0.00033 0.00008 -0.00244 0.00013 0.00023 -0.00158 0.00001 0.00001 0.00010 -0.00041 -0.00003 0.00002 -0.00007 -0.00001 0.00010 0.00056 0.00085 0.00037 0.00044 -0.00097 0.00001 -0.00025 0.00036 -0.00091 -0.00113 -0.00124 -0.00052 0.00006 0.00221 0.00013 -0.00013 0.00000 -0.00009 -0.00142 0.00238 -0.00160 0.00000 0.00019 0.00091 0.00008 -0.00004 -0.00292 -0.00018 0.00050 -0.00022 0.00041 0.00072 -0.00275 0.00154 -0.00076 0.00038 0.00120 0.00021 0.00072 0.00023 -0.00038 -0.00049 -0.00010 0.00004 -0.00001 -0.00017 0.00066 0.00049 0.00127 -0.00026 0.00010 0.00047 0.00021 -0.00095 -0.00018 -0.00011 0.00021 -0.00002 -0.00378 -0.00251 0.00551 0.00442 0.00013 0.00114 -0.00113 0.00087 0.00188 -0.00039 0.00328 0.00244 0.00274 -0.00430 -0.00475 -0.00587 -0.00974 -0.00824 -0.00955 0.00789 0.00906 -0.00269 0.00060 -0.00131 -0.00274 0.00055 -0.00136 0.00061 0.00039 0.00003 0.00054 0.00032 -0.00004 0.00145 0.00126 0.00018 -0.00001 0.00286 0.00267 0.00419 0.00205 0.00311 0.00097 -0.00309 -0.00244 -0.00283 -0.00253 -0.00188 -0.00227 -0.00025 0.00025 -0.00195 0.00340 0.00391 0.00170 0.00848 0.00877 -0.00620 -0.00765 -0.00902 -0.00063 0.00205 0.00090 0.00282 0.00242 -0.00215 -0.00225 -0.00195 -0.00225 -0.00185 1.84021 1.84392 3.16115 3.63344 3.56126 3.57056 1.84139 1.81685 1.85143 3.37548 1.84176 1.84756 3.10950 3.57993 1.88309 1.81749 3.17639 3.47528 1.88419 3.57188 1.85046 3.08563 3.38197 1.81579 1.84312 1.84163 3.57370 1.81787 1.89190 1.89408 1.81724 1.85724 1.87254 1.87109 2.80643 2.81404 2.79374 1.83278 1.85801 1.94825 2.77477 1.76682 1.72790 2.15141 1.72351 2.13503 1.87294 2.23731 1.87851 2.20018 1.69964 1.61042 1.72651 1.84889 1.87214 1.99758 1.86556 1.86468 2.14843 1.83804 1.85434 1.82953 2.78398 2.76601 1.74131 2.06771 1.67258 2.11503 1.95490 1.86434 1.63080 1.86511 2.16699 1.72129 2.14755 1.87126 2.91645 2.98794 2.90040 2.96750 2.98666 3.00094 3.00301 3.14967 3.31033 3.18126 3.28037 3.06589 3.16608 3.07111 -1.76372 0.23461 1.75571 -0.24361 2.06449 -0.27829 -1.89064 -2.26865 1.67176 0.05941 2.11952 -1.82994 0.13742 -1.57544 0.18497 2.23855 1.21365 -0.55030 -2.59201 -1.85628 0.28440 -0.46464 -2.22578 1.64469 1.49692 -0.26421 -2.67693 0.13124 1.85676 -2.21491 -1.79844 -0.07293 2.13859 -1.68148 0.21864 0.09085 1.99097 2.33799 -2.04507 1.27978 -2.86664 -0.71666 1.42011 -1.46333 0.18701 2.42282 0.55081 2.20115 -1.84623 -1.02634 2.95249 0.69288 2.94131 0.63695 -1.62266 -1.32446 0.74366 -2.54816 -0.46471 1.26844 2.70551 -1.08909 0.61852 0.62017 -1.33233 -0.69479 1.24604 1.11252 -0.76616 -2.81018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.006163 0.001647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.663470e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.0569937076 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) -0.0257714357 0.000000 0.973795 0.000000 0.975718 1.561106 0.000000 3.693041 3.624134 2.918821 0.000000 3.189549 3.663157 3.697934 5.687607 0.000000 3.702845 2.841562 3.703471 3.402611 6.019147 0.000000 3.702195 3.289825 4.015094 4.389683 3.560416 3.705969 0.000000 3.302694 3.126022 3.678543 4.531685 2.600457 4.260377 0.974638 0.000000 2.826538 3.264760 1.885305 1.889365 4.704488 4.430188 4.742359 4.488239 0.000000 3.042615 3.535595 2.267108 2.266104 4.170235 4.833896 4.367449 4.014492 0.996467 0.000000 4.004157 3.660011 4.085435 3.846513 4.007668 3.754243 0.977681 1.548985 4.410014 3.970719 0.000000 3.492259 4.035155 2.543669 2.536034 5.314210 5.239905 5.685955 5.383970 0.961784 1.577370 5.342437 0.000000 2.655180 3.052180 3.048788 4.777836 0.961437 5.220055 2.825479 1.893760 3.952734 3.409058 3.166510 4.655740 0.000000 1.673241 2.171344 2.171398 4.325921 1.580853 4.625227 3.014127 2.251872 3.410508 3.098548 3.382371 4.116091 0.997029 0.000000 4.271108 4.016431 3.632032 0.974436 6.107310 3.135945 4.210884 4.548627 2.825251 3.044060 3.571335 3.498611 5.159652 4.798312 0.000000 4.164181 3.716663 3.648023 1.559527 6.303074 2.276989 4.169225 4.618527 3.281713 3.654085 3.686167 3.991598 5.370883 4.904776 0.979156 0.000000 4.281246 3.528057 4.076454 3.128529 6.730523 0.979715 4.404301 4.973515 4.437821 4.933121 4.266321 5.162259 5.884260 5.285210 2.760142 1.790497 0.000000 5.168294 4.357769 5.020043 3.934282 7.500573 1.558388 4.881605 5.567473 5.366051 5.830161 4.746559 6.082873 6.659939 6.110452 3.410991 2.452845 0.960870 0.000000 3.795020 4.237833 3.362397 3.370088 3.542865 5.557837 3.849682 3.363208 2.662141 1.681082 3.380057 3.193750 2.820587 3.041185 3.809168 4.495837 5.797282 6.604465 0.000000 4.117006 4.349240 3.715614 3.143254 3.962211 5.193201 3.371944 3.095400 3.022304 2.154955 2.715152 3.682934 3.139590 3.408026 3.336963 4.043401 5.398686 6.121929 0.975331 0.000000 3.367365 3.845107 3.176577 3.882574 2.577423 5.511437 3.402166 2.725929 3.047581 2.165806 3.161179 3.653627 1.891448 2.272118 4.312652 4.847640 5.908128 6.719099 0.974497 1.545212 0.000000 2.860548 1.923027 3.300790 4.145504 4.638823 1.786584 2.640457 3.027143 4.580637 4.763634 3.126348 5.465732 3.974869 3.432903 4.079730 3.508803 2.750269 3.264627 5.162300 4.912061 4.808606 0.000000 3.442126 2.526306 4.040031 5.101322 4.967388 2.428156 3.105113 3.480953 5.471396 5.649763 3.761468 6.335819 4.443212 3.938405 5.017683 4.399130 3.402320 3.742800 5.979386 5.746580 5.531902 0.961988 0.000000 3.022376 2.257090 3.437360 4.097651 4.128851 2.351742 1.645619 2.137161 4.542054 4.516086 2.201996 5.480860 3.415321 3.100199 3.964856 3.576267 3.227305 3.723318 4.601362 4.260488 4.208305 1.001141 1.576274 0.000000 4.711494 4.539015 4.396245 3.015782 5.024668 4.310882 2.797732 3.106287 3.901760 3.390830 1.839212 4.708777 4.114467 4.287420 2.627633 3.167889 4.433251 4.936673 2.825569 1.891337 3.164223 4.349570 5.168197 3.642868 0.000000 4.450103 4.227762 4.005558 2.135220 5.394579 3.703719 3.194825 3.554145 3.374192 3.092431 2.335839 4.170810 4.441839 4.391504 1.632721 2.223829 3.665300 4.210657 3.056979 2.269833 3.500856 4.090595 4.983358 3.583932 1.002343 0.000000 5.670829 5.472499 5.335651 3.656905 5.847254 4.958455 3.484445 3.874903 4.699564 4.179017 2.508941 5.440430 4.970387 5.216159 3.121021 3.687668 4.983820 5.357916 3.517295 2.546727 3.936308 5.130968 5.911704 4.408979 0.961648 1.581121 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:-.4658,1.3113,-1.8524;.3595,1.5594,-1.3988;-.4062,.3534,-2.0285;.8028,-1.98,-.7585;-3.0384,2.1738,-.1758;2.8022,.719,-.215;-.2035,1.4124,1.8391;-1.0562,1.5515,1.3882;-.6511,-1.5091,-1.8695;-1.3739,-1.5146,-1.1836;-.1809,.4579,2.0494;-.9424,-2.0673,-2.5966;-2.3502,1.5275,.0057;-1.717,1.5362,-.7645;1.3624,-2.0556,.0356;2.1182,-1.4503,-.1096;3.2868,-.1186,-.3682;4.1197,-.0489,.1057;-2.367,-1.2892,.1539;-1.7895,-1.4205,.9288;-2.5927,-.3413,.1686;1.5944,2.0174,.0023;1.8627,2.9368,.0929;.968,1.8228,.7587;-.2369,-1.38,2.0081;.4314,-1.6757,1.322;-.1199,-1.9416,2.7799; 0.7968465 0.6658179 0.5850686 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= 2.99D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291450947126 -688.291450947 1 6.860732631812e+02 -2.854384495453e+03 8.669885590524e+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 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= 3.97D+01 1.31D+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= 1.62D+00 2.02D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.37D-02 1.68D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.21D-05 1.05D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.84D-08 1.99D-05. 52 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.10D-11 6.07D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.81D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 460 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.058 -0.219 78.931 -1.259 0.179 77.043 95.175 -0.660 92.890 -0.658 0.142 92.026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4214.800S Thu Sep 29 22:50:09 2022 -19.14156 -19.13819 -19.13622 -19.13452 -19.12819 -19.11852 -19.11846 -19.11663 -19.11009 -1.03714 -1.03062 -1.02656 -1.02336 -1.01695 -1.00638 -1.00381 -0.99886 -0.99271 -0.55709 -0.55672 -0.55363 -0.54959 -0.54475 -0.53231 -0.52870 -0.52608 -0.52396 -0.45361 -0.43672 -0.42198 -0.41733 -0.40540 -0.38876 -0.38636 -0.38015 -0.35804 -0.34049 -0.33749 -0.33455 -0.33292 -0.32511 -0.32053 -0.31623 -0.31517 -0.31012 -0.00613 0.02232 0.02948 0.03396 0.04873 0.08381 0.08984 0.09210 0.09927 0.10530 0.11263 0.12465 0.13395 0.13957 0.14458 0.14782 0.15898 0.16562 0.16974 0.17850 0.18604 0.19390 0.19674 0.20977 0.21161 0.22115 0.22992 0.23372 0.23523 0.24038 0.24730 0.24882 0.25511 0.26234 0.26240 0.26935 0.27217 0.27924 0.28038 0.28525 0.28780 0.29728 0.30086 0.30560 0.31415 0.32348 0.34002 0.40506 0.41896 0.43996 0.45010 0.45086 0.46504 0.49367 0.49693 0.52242 0.52851 0.54109 0.54529 0.55374 0.56800 0.57427 0.57916 0.58972 0.59911 0.60814 0.61477 0.63329 0.65369 0.65634 0.65883 0.67415 0.91435 0.93320 0.93943 0.95143 0.96341 0.97417 0.99245 1.00023 1.01035 1.01663 1.02169 1.02385 1.03357 1.04767 1.05139 1.05361 1.05669 1.06373 1.07146 1.07434 1.08365 1.09370 1.10118 1.10970 1.11798 1.12596 1.17550 1.21719 1.23279 1.26653 1.27248 1.27900 1.28423 1.28928 1.30086 1.30979 1.33747 1.34178 1.34889 1.36751 1.39417 1.39614 1.40993 1.41352 1.44215 1.45416 1.45749 1.46798 1.47768 1.49017 1.50297 1.51529 1.52889 1.53465 1.57822 1.59312 1.60814 1.61072 1.61898 1.65974 1.70059 1.71038 1.72433 1.72962 1.74261 1.76802 1.78649 1.79630 1.81033 1.82171 1.83138 1.83856 2.01802 2.02726 2.02989 2.03437 2.04104 2.16034 2.19875 2.23822 2.26173 2.27822 2.29212 2.31073 2.32357 2.33548 2.36043 2.39563 2.41332 2.43106 2.47721 2.49919 2.51948 2.52536 2.53123 2.62206 2.64765 2.67088 2.67567 2.68418 2.70807 2.72240 2.75577 2.76987 2.78969 2.80104 2.85460 2.89722 3.05506 3.06633 3.06875 3.08293 3.09790 3.11258 3.11609 3.12428 3.13350 3.13899 3.15088 3.16080 3.16424 3.17141 3.19390 3.21260 3.22114 3.23577 3.27916 3.29459 3.30244 3.31284 3.31950 3.32434 3.33866 3.33974 3.38607 3.66835 3.67510 3.67973 3.68713 3.71880 3.75148 3.75269 3.75707 3.77048 3.88787 3.89663 3.90186 3.91121 3.91876 3.92411 3.94136 3.94208 3.94477 4.97075 4.99905 5.00325 5.01333 5.01828 5.02766 5.03444 5.04504 5.07450 5.36912 5.37868 5.39544 5.40121 5.40724 5.42915 5.44543 5.47359 5.55481 5.64297 5.64790 5.65894 5.66257 5.67389 5.67781 5.69347 5.72574 5.74962 49.86946 49.89731 49.90624 49.91651 49.91732 49.92676 49.94574 49.95878 49.96337 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 -0.658709 0.348391 0.361322 0.337310 0.309754 0.382616 -0.637639 0.331356 -0.746984 0.403320 0.361357 0.299559 -0.761681 0.398324 -0.682664 0.398028 -0.669829 0.270705 -0.631136 0.337974 0.343803 -0.747430 0.293785 0.414879 -0.777262 0.415913 0.304937 -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 0.051004 0.055074 -0.044105 -0.053602 0.052675 -0.016509 0.050641 -0.038767 -0.056412 -0.00000 2.28486912e-01 6.06650050e-01 2.83026387e-01 8.30579503e+01 -2.18901354e-01 7.89310282e+01 -1.25857177e+00 1.79080017e-01 7.70430556e+01 -3.0820 -1.7472 -0.0012 -0.0006 0.0004 3.0979 45.7299 63.4073 72.4306 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 45.7296 63.4065 72.4304 74.3809 80.1315 83.3720 87.3837 122.4387 179.1219 182.6189 186.1532 189.4815 197.5697 213.2983 217.9608 222.7032 234.6083 248.0129 283.8182 294.2291 299.6602 324.7449 325.7523 330.0509 349.8078 357.7112 434.1838 461.3254 482.7362 502.3976 530.7406 553.9373 581.4741 597.0641 616.1054 654.6699 678.9808 728.6112 734.5330 767.4651 768.2738 780.1528 843.0835 917.7663 978.7335 1079.7074 1103.0326 1150.1949 1635.2481 1639.8709 1647.5412 1652.8945 1667.2653 1679.3854 1683.5157 1703.8509 1728.6574 3074.8109 3116.0576 3172.8295 3231.3985 3503.0526 3556.6298 3567.4256 3596.3351 3611.7531 3624.0821 3639.9868 3671.2788 3674.0671 3876.3012 3879.4699 3880.6095 3883.8603 3893.1144 4.9810 5.3585 6.9985 6.2409 6.2844 6.6201 6.9362 7.9588 5.4002 4.8696 5.4091 4.6350 4.0977 2.3458 5.4765 1.8097 5.1668 5.6450 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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:.9023,-1.2725,-1.7121;.7798,-1.7662,-.8817;.044,-.8545,-1.9135;-2.2114,.2242,-.4071;3.3394,.776,-1.5177;-.913,-2.4128,1.3071;1.698,.202,1.5893;2.1535,.4974,.7798;-1.3215,.4372,-2.0601;-.7909,1.2521,-1.8426;.9506,.8225,1.6999;-1.7952,.6141,-2.8782;2.491,.7544,-1.0658;1.9905,-.0401,-1.4009;-2.3828,.2525,.5517;-2.3135,-.6728,.8646;-1.8892,-2.3424,1.3525;-2.1576,-2.7313,2.1892;.2204,2.4235,-1.186;-.0105,2.4621,-.2392;1.1202,2.0498,-1.2083;.8338,-2.2191,.9864;1.4698,-2.8791,1.2787;1.175,-1.3307,1.2974;-.5393,1.8784,1.4804;-1.2888,1.2705,1.2094;-.884,2.4729,2.153; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 45 613.0569937076 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) -0.0257714357 0.000000 0.973795 0.000000 0.975718 1.561106 0.000000 3.693041 3.624134 2.918821 0.000000 3.189549 3.663157 3.697934 5.687607 0.000000 3.702845 2.841562 3.703471 3.402611 6.019147 0.000000 3.702195 3.289825 4.015094 4.389683 3.560416 3.705969 0.000000 3.302694 3.126022 3.678543 4.531685 2.600457 4.260377 0.974638 0.000000 2.826538 3.264760 1.885305 1.889365 4.704488 4.430188 4.742359 4.488239 0.000000 3.042615 3.535595 2.267108 2.266104 4.170235 4.833896 4.367449 4.014492 0.996467 0.000000 4.004157 3.660011 4.085435 3.846513 4.007668 3.754243 0.977681 1.548985 4.410014 3.970719 0.000000 3.492259 4.035155 2.543669 2.536034 5.314210 5.239905 5.685955 5.383970 0.961784 1.577370 5.342437 0.000000 2.655180 3.052180 3.048788 4.777836 0.961437 5.220055 2.825479 1.893760 3.952734 3.409058 3.166510 4.655740 0.000000 1.673241 2.171344 2.171398 4.325921 1.580853 4.625227 3.014127 2.251872 3.410508 3.098548 3.382371 4.116091 0.997029 0.000000 4.271108 4.016431 3.632032 0.974436 6.107310 3.135945 4.210884 4.548627 2.825251 3.044060 3.571335 3.498611 5.159652 4.798312 0.000000 4.164181 3.716663 3.648023 1.559527 6.303074 2.276989 4.169225 4.618527 3.281713 3.654085 3.686167 3.991598 5.370883 4.904776 0.979156 0.000000 4.281246 3.528057 4.076454 3.128529 6.730523 0.979715 4.404301 4.973515 4.437821 4.933121 4.266321 5.162259 5.884260 5.285210 2.760142 1.790497 0.000000 5.168294 4.357769 5.020043 3.934282 7.500573 1.558388 4.881605 5.567473 5.366051 5.830161 4.746559 6.082873 6.659939 6.110452 3.410991 2.452845 0.960870 0.000000 3.795020 4.237833 3.362397 3.370088 3.542865 5.557837 3.849682 3.363208 2.662141 1.681082 3.380057 3.193750 2.820587 3.041185 3.809168 4.495837 5.797282 6.604465 0.000000 4.117006 4.349240 3.715614 3.143254 3.962211 5.193201 3.371944 3.095400 3.022304 2.154955 2.715152 3.682934 3.139590 3.408026 3.336963 4.043401 5.398686 6.121929 0.975331 0.000000 3.367365 3.845107 3.176577 3.882574 2.577423 5.511437 3.402166 2.725929 3.047581 2.165806 3.161179 3.653627 1.891448 2.272118 4.312652 4.847640 5.908128 6.719099 0.974497 1.545212 0.000000 2.860548 1.923027 3.300790 4.145504 4.638823 1.786584 2.640457 3.027143 4.580637 4.763634 3.126348 5.465732 3.974869 3.432903 4.079730 3.508803 2.750269 3.264627 5.162300 4.912061 4.808606 0.000000 3.442126 2.526306 4.040031 5.101322 4.967388 2.428156 3.105113 3.480953 5.471396 5.649763 3.761468 6.335819 4.443212 3.938405 5.017683 4.399130 3.402320 3.742800 5.979386 5.746580 5.531902 0.961988 0.000000 3.022376 2.257090 3.437360 4.097651 4.128851 2.351742 1.645619 2.137161 4.542054 4.516086 2.201996 5.480860 3.415321 3.100199 3.964856 3.576267 3.227305 3.723318 4.601362 4.260488 4.208305 1.001141 1.576274 0.000000 4.711494 4.539015 4.396245 3.015782 5.024668 4.310882 2.797732 3.106287 3.901760 3.390830 1.839212 4.708777 4.114467 4.287420 2.627633 3.167889 4.433251 4.936673 2.825569 1.891337 3.164223 4.349570 5.168197 3.642868 0.000000 4.450103 4.227762 4.005558 2.135220 5.394579 3.703719 3.194825 3.554145 3.374192 3.092431 2.335839 4.170810 4.441839 4.391504 1.632721 2.223829 3.665300 4.210657 3.056979 2.269833 3.500856 4.090595 4.983358 3.583932 1.002343 0.000000 5.670829 5.472499 5.335651 3.656905 5.847254 4.958455 3.484445 3.874903 4.699564 4.179017 2.508941 5.440430 4.970387 5.216159 3.121021 3.687668 4.983820 5.357916 3.517295 2.546727 3.936308 5.130968 5.911704 4.408979 0.961648 1.581121 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:-.4658,1.3113,-1.8524;.3595,1.5594,-1.3988;-.4062,.3534,-2.0285;.8028,-1.98,-.7585;-3.0384,2.1738,-.1758;2.8022,.719,-.215;-.2035,1.4124,1.8391;-1.0562,1.5515,1.3882;-.6511,-1.5091,-1.8695;-1.3739,-1.5146,-1.1836;-.1809,.4579,2.0494;-.9424,-2.0673,-2.5966;-2.3502,1.5275,.0057;-1.717,1.5362,-.7645;1.3624,-2.0556,.0356;2.1182,-1.4503,-.1096;3.2868,-.1186,-.3682;4.1197,-.0489,.1057;-2.367,-1.2892,.1539;-1.7895,-1.4205,.9288;-2.5927,-.3413,.1686;1.5944,2.0174,.0023;1.8627,2.9368,.0929;.968,1.8228,.7587;-.2369,-1.38,2.0081;.4314,-1.6757,1.322;-.1199,-1.9416,2.7799; 0.7968465 0.6658179 0.5850686 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= 2.99D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291450947097 -688.291450947 1 6.860732541137e+02 -2.854384491981e+03 8.669885646487e+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. PT42.600S Thu Sep 29 22:50:15 2022 -19.14156 -19.13819 -19.13622 -19.13452 -19.12818 -19.11852 -19.11846 -19.11662 -19.11009 -1.03714 -1.03062 -1.02656 -1.02336 -1.01695 -1.00638 -1.00381 -0.99886 -0.99271 -0.55709 -0.55672 -0.55363 -0.54959 -0.54475 -0.53231 -0.52870 -0.52608 -0.52396 -0.45361 -0.43672 -0.42198 -0.41733 -0.40540 -0.38876 -0.38636 -0.38015 -0.35804 -0.34049 -0.33749 -0.33455 -0.33292 -0.32511 -0.32053 -0.31623 -0.31517 -0.31012 -0.00613 0.02232 0.02948 0.03396 0.04873 0.08381 0.08984 0.09210 0.09927 0.10530 0.11263 0.12465 0.13395 0.13957 0.14458 0.14782 0.15898 0.16562 0.16974 0.17851 0.18604 0.19390 0.19674 0.20977 0.21161 0.22115 0.22992 0.23372 0.23523 0.24038 0.24730 0.24882 0.25511 0.26234 0.26240 0.26935 0.27217 0.27924 0.28038 0.28525 0.28780 0.29728 0.30086 0.30560 0.31415 0.32348 0.34002 0.40506 0.41896 0.43996 0.45010 0.45086 0.46504 0.49368 0.49693 0.52242 0.52851 0.54109 0.54529 0.55374 0.56800 0.57427 0.57916 0.58972 0.59911 0.60814 0.61477 0.63329 0.65369 0.65634 0.65883 0.67415 0.91435 0.93320 0.93943 0.95143 0.96341 0.97417 0.99245 1.00023 1.01035 1.01663 1.02169 1.02385 1.03357 1.04767 1.05139 1.05361 1.05669 1.06373 1.07146 1.07434 1.08365 1.09370 1.10118 1.10970 1.11798 1.12596 1.17550 1.21719 1.23279 1.26653 1.27248 1.27900 1.28423 1.28928 1.30086 1.30979 1.33747 1.34178 1.34889 1.36751 1.39417 1.39614 1.40993 1.41352 1.44215 1.45416 1.45749 1.46798 1.47768 1.49017 1.50297 1.51529 1.52889 1.53465 1.57822 1.59312 1.60814 1.61072 1.61898 1.65974 1.70059 1.71038 1.72433 1.72962 1.74261 1.76802 1.78649 1.79630 1.81033 1.82171 1.83138 1.83856 2.01802 2.02726 2.02989 2.03437 2.04104 2.16034 2.19875 2.23822 2.26173 2.27822 2.29212 2.31073 2.32357 2.33548 2.36043 2.39563 2.41332 2.43106 2.47721 2.49919 2.51948 2.52536 2.53123 2.62206 2.64765 2.67088 2.67567 2.68418 2.70807 2.72240 2.75577 2.76987 2.78969 2.80104 2.85460 2.89722 3.05506 3.06633 3.06875 3.08293 3.09790 3.11258 3.11609 3.12428 3.13350 3.13899 3.15088 3.16080 3.16424 3.17141 3.19390 3.21260 3.22114 3.23577 3.27916 3.29459 3.30244 3.31284 3.31950 3.32434 3.33866 3.33974 3.38607 3.66835 3.67510 3.67973 3.68713 3.71880 3.75148 3.75269 3.75707 3.77048 3.88787 3.89663 3.90186 3.91121 3.91876 3.92411 3.94136 3.94208 3.94477 4.97075 4.99905 5.00325 5.01333 5.01828 5.02766 5.03444 5.04504 5.07450 5.36912 5.37868 5.39544 5.40121 5.40724 5.42915 5.44543 5.47359 5.55481 5.64297 5.64790 5.65894 5.66257 5.67389 5.67781 5.69347 5.72574 5.74962 49.86946 49.89731 49.90624 49.91651 49.91732 49.92676 49.94574 49.95878 49.96337 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 -0.658709 0.348391 0.361322 0.337310 0.309754 0.382616 -0.637639 0.331356 -0.746984 0.403320 0.361357 0.299559 -0.761680 0.398324 -0.682663 0.398028 -0.669829 0.270705 -0.631136 0.337974 0.343803 -0.747431 0.293785 0.414879 -0.777262 0.415913 0.304937 0.00000 0.5808 1.5419 0.7194 1.7979 -53.1941 -54.9768 -59.4230 1.4711 6.2618 -0.1222 2.6705 0.8879 -3.5584 1.4711 6.2618 -0.1222 35.2048 34.8828 5.1145 -3.3698 44.1207 10.5362 -7.6780 -46.5503 -2.7069 -4.9229 -942.1683 -804.1622 -602.9765 -71.1613 79.9674 47.8230 4.0254 17.9288 -7.9656 -299.9903 -311.2147 -222.1189 2.6371 17.9028 22.8680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-solo CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2914509 RMSD=3.262e-09 Dipole=0.4441489,-0.3671804,0.4101765 Quadrupole=-1.2442835,-1.4891839,2.7334674,-2.0527285,-2.1918359,-3.7322367 PG=C01 [X(H18O9)] 0 0.9023399536 -1.2724959232 -1.712100044 0 0.7797908494 -1.7662219331 -0.8817423 0 0.0439854501 -0.8545117931 -1.9134526945 0 -2.2114098297 0.2242014956 -0.4071045297 0 3.3393582871 0.776007316 -1.5176729707 0 -0.9130235478 -2.4127699091 1.3070540088 0 1.6979848035 0.2020346042 1.5892565527 0 2.1535287389 0.4974044158 0.7798399435 0 -1.3214560796 0.4371707549 -2.0600797584 0 -0.7908496306 1.2520995253 -1.8426051955 0 0.9505707023 0.8225057523 1.6999244733 0 -1.7951981269 0.6141504722 -2.8781725777 0 2.4910046383 0.7544273745 -1.0657972276 0 1.9905172712 -0.0401278879 -1.4008507577 0 -2.3827669375 0.2524679324 0.5517295192 0 -2.3134925597 -0.6727806568 0.8645585345 0 -1.8891517667 -2.342424051 1.3525192124 0 -2.1576098696 -2.7313218614 2.1891554045 0 0.2204422879 2.4235024425 -1.1859912868 0 -0.0105404383 2.4620624784 -0.2391909669 0 1.1201766388 2.0498392998 -1.2083296138 0 0.8338495834 -2.2190951583 0.9864166008 0 1.4697691415 -2.8790733218 1.2787468503 0 1.1749822951 -1.3307220862 1.297390058 0 -0.5392707053 1.8783805167 1.4803768946 0 -1.2888060007 1.2705424848 1.209414924 0 -0.8840081154 2.4728972628 2.1530375983 Gaussian 16 29-Sep-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 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:.9023,-1.2725,-1.7121;.7798,-1.7662,-.8817;.044,-.8545,-1.9135;-2.2114,.2242,-.4071;3.3394,.776,-1.5177;-.913,-2.4128,1.3071;1.698,.202,1.5893;2.1535,.4974,.7798;-1.3215,.4372,-2.0601;-.7909,1.2521,-1.8426;.9506,.8225,1.6999;-1.7952,.6141,-2.8782;2.491,.7544,-1.0658;1.9905,-.0401,-1.4009;-2.3828,.2525,.5517;-2.3135,-.6728,.8646;-1.8892,-2.3424,1.3525;-2.1576,-2.7313,2.1892;.2204,2.4235,-1.186;-.0105,2.4621,-.2392;1.1202,2.0498,-1.2083;.8338,-2.2191,.9864;1.4698,-2.8791,1.2787;1.175,-1.3307,1.2974;-.5393,1.8784,1.4804;-1.2888,1.2705,1.2094;-.884,2.4729,2.153; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 45 613.0569937076 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) -0.0257714357 0.000000 0.973795 0.000000 0.975718 1.561106 0.000000 3.693041 3.624134 2.918821 0.000000 3.189549 3.663157 3.697934 5.687607 0.000000 3.702845 2.841562 3.703471 3.402611 6.019147 0.000000 3.702195 3.289825 4.015094 4.389683 3.560416 3.705969 0.000000 3.302694 3.126022 3.678543 4.531685 2.600457 4.260377 0.974638 0.000000 2.826538 3.264760 1.885305 1.889365 4.704488 4.430188 4.742359 4.488239 0.000000 3.042615 3.535595 2.267108 2.266104 4.170235 4.833896 4.367449 4.014492 0.996467 0.000000 4.004157 3.660011 4.085435 3.846513 4.007668 3.754243 0.977681 1.548985 4.410014 3.970719 0.000000 3.492259 4.035155 2.543669 2.536034 5.314210 5.239905 5.685955 5.383970 0.961784 1.577370 5.342437 0.000000 2.655180 3.052180 3.048788 4.777836 0.961437 5.220055 2.825479 1.893760 3.952734 3.409058 3.166510 4.655740 0.000000 1.673241 2.171344 2.171398 4.325921 1.580853 4.625227 3.014127 2.251872 3.410508 3.098548 3.382371 4.116091 0.997029 0.000000 4.271108 4.016431 3.632032 0.974436 6.107310 3.135945 4.210884 4.548627 2.825251 3.044060 3.571335 3.498611 5.159652 4.798312 0.000000 4.164181 3.716663 3.648023 1.559527 6.303074 2.276989 4.169225 4.618527 3.281713 3.654085 3.686167 3.991598 5.370883 4.904776 0.979156 0.000000 4.281246 3.528057 4.076454 3.128529 6.730523 0.979715 4.404301 4.973515 4.437821 4.933121 4.266321 5.162259 5.884260 5.285210 2.760142 1.790497 0.000000 5.168294 4.357769 5.020043 3.934282 7.500573 1.558388 4.881605 5.567473 5.366051 5.830161 4.746559 6.082873 6.659939 6.110452 3.410991 2.452845 0.960870 0.000000 3.795020 4.237833 3.362397 3.370088 3.542865 5.557837 3.849682 3.363208 2.662141 1.681082 3.380057 3.193750 2.820587 3.041185 3.809168 4.495837 5.797282 6.604465 0.000000 4.117006 4.349240 3.715614 3.143254 3.962211 5.193201 3.371944 3.095400 3.022304 2.154955 2.715152 3.682934 3.139590 3.408026 3.336963 4.043401 5.398686 6.121929 0.975331 0.000000 3.367365 3.845107 3.176577 3.882574 2.577423 5.511437 3.402166 2.725929 3.047581 2.165806 3.161179 3.653627 1.891448 2.272118 4.312652 4.847640 5.908128 6.719099 0.974497 1.545212 0.000000 2.860548 1.923027 3.300790 4.145504 4.638823 1.786584 2.640457 3.027143 4.580637 4.763634 3.126348 5.465732 3.974869 3.432903 4.079730 3.508803 2.750269 3.264627 5.162300 4.912061 4.808606 0.000000 3.442126 2.526306 4.040031 5.101322 4.967388 2.428156 3.105113 3.480953 5.471396 5.649763 3.761468 6.335819 4.443212 3.938405 5.017683 4.399130 3.402320 3.742800 5.979386 5.746580 5.531902 0.961988 0.000000 3.022376 2.257090 3.437360 4.097651 4.128851 2.351742 1.645619 2.137161 4.542054 4.516086 2.201996 5.480860 3.415321 3.100199 3.964856 3.576267 3.227305 3.723318 4.601362 4.260488 4.208305 1.001141 1.576274 0.000000 4.711494 4.539015 4.396245 3.015782 5.024668 4.310882 2.797732 3.106287 3.901760 3.390830 1.839212 4.708777 4.114467 4.287420 2.627633 3.167889 4.433251 4.936673 2.825569 1.891337 3.164223 4.349570 5.168197 3.642868 0.000000 4.450103 4.227762 4.005558 2.135220 5.394579 3.703719 3.194825 3.554145 3.374192 3.092431 2.335839 4.170810 4.441839 4.391504 1.632721 2.223829 3.665300 4.210657 3.056979 2.269833 3.500856 4.090595 4.983358 3.583932 1.002343 0.000000 5.670829 5.472499 5.335651 3.656905 5.847254 4.958455 3.484445 3.874903 4.699564 4.179017 2.508941 5.440430 4.970387 5.216159 3.121021 3.687668 4.983820 5.357916 3.517295 2.546727 3.936308 5.130968 5.911704 4.408979 0.961648 1.581121 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:-.4658,1.3113,-1.8524;.3595,1.5594,-1.3988;-.4062,.3534,-2.0285;.8028,-1.98,-.7585;-3.0384,2.1738,-.1758;2.8022,.719,-.215;-.2035,1.4124,1.8391;-1.0562,1.5515,1.3882;-.6511,-1.5091,-1.8695;-1.3739,-1.5146,-1.1836;-.1809,.4579,2.0494;-.9424,-2.0673,-2.5966;-2.3502,1.5275,.0057;-1.717,1.5362,-.7645;1.3624,-2.0556,.0356;2.1182,-1.4503,-.1096;3.2868,-.1186,-.3682;4.1197,-.0489,.1057;-2.367,-1.2892,.1539;-1.7895,-1.4205,.9288;-2.5927,-.3413,.1686;1.5944,2.0174,.0023;1.8627,2.9368,.0929;.968,1.8228,.7587;-.2369,-1.38,2.0081;.4314,-1.6757,1.322;-.1199,-1.9416,2.7799; 0.7968465 0.6658179 0.5850686 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= 2.99D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291450947097 -688.291450947 1 6.860732541137e+02 -2.854384491981e+03 8.669885646487e+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 7.4855 165.63 0.0278 0.000 45 46 0.68743 45 48 0.11269 -688.016365720 2 Singlet-A 7.6092 162.94 0.0633 0.000 43 46 0.63508 44 46 -0.27173 3 Singlet-A 7.6136 162.84 0.0252 0.000 42 46 0.13148 43 46 0.27807 44 46 0.61566 4 Singlet-A 7.7131 160.75 0.0660 0.000 42 46 0.66287 44 46 -0.13746 5 Singlet-A 7.7934 159.09 0.0438 0.000 41 46 0.63399 41 47 -0.19441 41 50 -0.10028 42 46 -0.10043 45 47 0.10187 6 Singlet-A 7.9848 155.27 0.0057 0.000 38 46 -0.13854 38 48 0.13308 40 46 0.62744 40 47 0.10847 40 49 0.12108 7 Singlet-A 8.0185 154.62 0.0101 0.000 37 46 0.22932 37 47 -0.12958 38 46 0.14157 39 46 0.57683 39 49 -0.12242 40 46 0.10683 8 Singlet-A 8.0974 153.12 0.0999 0.000 37 46 0.13019 38 46 0.57463 38 47 0.11259 38 48 -0.11955 39 46 -0.22576 40 46 0.10237 40 48 0.11619 9 Singlet-A 8.1320 152.46 0.0728 0.000 37 46 0.58327 37 47 -0.11708 38 46 -0.18139 39 46 -0.17011 39 47 -0.10313 10 Singlet-A 8.3289 148.86 0.0053 0.000 41 46 -0.16633 45 47 0.65055 45 48 0.11824 45 50 0.11992 11 Singlet-A 8.4481 146.76 0.0020 0.000 43 47 0.66610 44 47 -0.12908 12 Singlet-A 8.4911 146.02 0.0116 0.000 41 47 0.12590 42 47 0.27397 44 47 0.44721 45 48 0.28077 45 49 0.25825 13 Singlet-A 8.5025 145.82 0.0204 0.000 41 47 -0.19868 44 47 0.40343 45 48 -0.32758 45 49 -0.32771 14 Singlet-A 8.5345 145.27 0.0033 0.000 41 46 -0.15546 41 47 -0.30341 41 50 -0.15846 42 47 -0.23561 45 47 -0.10350 45 48 -0.11894 45 49 0.47596 15 Singlet-A 8.5636 144.78 0.0049 0.000 36 46 0.18655 41 47 0.12497 42 47 0.20853 44 48 0.40405 44 49 -0.10809 45 47 0.10138 45 48 -0.37575 45 49 0.18244 16 Singlet-A 8.6038 144.10 0.0019 0.000 42 47 -0.32569 43 48 -0.30759 44 47 0.16952 44 48 0.36512 44 49 -0.21729 45 48 0.17079 45 49 -0.13099 17 Singlet-A 8.6125 143.96 0.0026 0.000 36 46 -0.14083 41 47 -0.10612 43 48 0.47304 44 48 0.33799 44 49 0.16935 45 48 0.18982 18 Singlet-A 8.6297 143.67 0.0091 0.000 41 47 -0.34251 41 50 -0.11303 42 47 0.36211 42 48 0.10516 43 48 -0.25644 43 49 0.14864 44 47 -0.18272 44 48 0.11035 45 48 0.17675 19 Singlet-A 8.6892 142.69 0.0195 0.000 36 46 -0.15341 40 48 0.11658 41 47 0.11799 42 49 -0.17642 43 48 -0.23510 44 49 0.52621 45 49 0.10012 20 Singlet-A 8.7153 142.26 0.0087 0.000 36 46 0.27360 39 49 -0.13165 42 47 -0.14636 42 48 0.45585 43 49 0.31385 44 48 -0.13273 PT3490.700S Thu Sep 29 22:57:32 2022 -19.14156 -19.13819 -19.13622 -19.13452 -19.12818 -19.11852 -19.11846 -19.11662 -19.11009 -1.03714 -1.03062 -1.02656 -1.02336 -1.01695 -1.00638 -1.00381 -0.99886 -0.99271 -0.55709 -0.55672 -0.55363 -0.54959 -0.54475 -0.53231 -0.52870 -0.52608 -0.52396 -0.45361 -0.43672 -0.42198 -0.41733 -0.40540 -0.38876 -0.38636 -0.38015 -0.35804 -0.34049 -0.33749 -0.33455 -0.33292 -0.32511 -0.32053 -0.31623 -0.31517 -0.31012 -0.00613 0.02232 0.02948 0.03396 0.04873 0.08381 0.08984 0.09210 0.09927 0.10530 0.11263 0.12465 0.13395 0.13957 0.14458 0.14782 0.15898 0.16562 0.16974 0.17851 0.18604 0.19390 0.19674 0.20977 0.21161 0.22115 0.22992 0.23372 0.23523 0.24038 0.24730 0.24882 0.25511 0.26234 0.26240 0.26935 0.27217 0.27924 0.28038 0.28525 0.28780 0.29728 0.30086 0.30560 0.31415 0.32348 0.34002 0.40506 0.41896 0.43996 0.45010 0.45086 0.46504 0.49368 0.49693 0.52242 0.52851 0.54109 0.54529 0.55374 0.56800 0.57427 0.57916 0.58972 0.59911 0.60814 0.61477 0.63329 0.65369 0.65634 0.65883 0.67415 0.91435 0.93320 0.93943 0.95143 0.96341 0.97417 0.99245 1.00023 1.01035 1.01663 1.02169 1.02385 1.03357 1.04767 1.05139 1.05361 1.05669 1.06373 1.07146 1.07434 1.08365 1.09370 1.10118 1.10970 1.11798 1.12596 1.17550 1.21719 1.23279 1.26653 1.27248 1.27900 1.28423 1.28928 1.30086 1.30979 1.33747 1.34178 1.34889 1.36751 1.39417 1.39614 1.40993 1.41352 1.44215 1.45416 1.45749 1.46798 1.47768 1.49017 1.50297 1.51529 1.52889 1.53465 1.57822 1.59312 1.60814 1.61072 1.61898 1.65974 1.70059 1.71038 1.72433 1.72962 1.74261 1.76802 1.78649 1.79630 1.81033 1.82171 1.83138 1.83856 2.01802 2.02726 2.02989 2.03437 2.04104 2.16034 2.19875 2.23822 2.26173 2.27822 2.29212 2.31073 2.32357 2.33548 2.36043 2.39563 2.41332 2.43106 2.47721 2.49919 2.51948 2.52536 2.53123 2.62206 2.64765 2.67088 2.67567 2.68418 2.70807 2.72240 2.75577 2.76987 2.78969 2.80104 2.85460 2.89722 3.05506 3.06633 3.06875 3.08293 3.09790 3.11258 3.11609 3.12428 3.13350 3.13899 3.15088 3.16080 3.16424 3.17141 3.19390 3.21260 3.22114 3.23577 3.27916 3.29459 3.30244 3.31284 3.31950 3.32434 3.33866 3.33974 3.38607 3.66835 3.67510 3.67973 3.68713 3.71880 3.75148 3.75269 3.75707 3.77048 3.88787 3.89663 3.90186 3.91121 3.91876 3.92411 3.94136 3.94208 3.94477 4.97075 4.99905 5.00325 5.01333 5.01828 5.02766 5.03444 5.04504 5.07450 5.36912 5.37868 5.39544 5.40121 5.40724 5.42915 5.44543 5.47359 5.55481 5.64297 5.64790 5.65894 5.66257 5.67389 5.67781 5.69347 5.72574 5.74962 49.86946 49.89731 49.90624 49.91651 49.91732 49.92676 49.94574 49.95878 49.96337 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 -0.658709 0.348391 0.361322 0.337310 0.309754 0.382616 -0.637639 0.331356 -0.746984 0.403320 0.361357 0.299559 -0.761680 0.398324 -0.682663 0.398028 -0.669829 0.270705 -0.631136 0.337974 0.343803 -0.747431 0.293785 0.414879 -0.777262 0.415913 0.304937 -0.00000 0.5808 1.5419 0.7194 1.7979 -53.1941 -54.9768 -59.4230 1.4711 6.2618 -0.1222 2.6705 0.8879 -3.5584 1.4711 6.2618 -0.1222 35.2048 34.8828 5.1145 -3.3698 44.1207 10.5362 -7.6780 -46.5503 -2.7069 -4.9229 -942.1683 -804.1622 -602.9765 -71.1613 79.9674 47.8230 4.0254 17.9288 -7.9656 -299.9903 -311.2147 -222.1189 2.6371 17.9028 22.8680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-solo CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2914509 RMSD=3.262e-09 PG=C01 [X(H18O9)] 0 0.9023399536 -1.2724959232 -1.712100044 0 0.7797908494 -1.7662219331 -0.8817423 0 0.0439854501 -0.8545117931 -1.9134526945 0 -2.2114098297 0.2242014956 -0.4071045297 0 3.3393582871 0.776007316 -1.5176729707 0 -0.9130235478 -2.4127699091 1.3070540088 0 1.6979848035 0.2020346042 1.5892565527 0 2.1535287389 0.4974044158 0.7798399435 0 -1.3214560796 0.4371707549 -2.0600797584 0 -0.7908496306 1.2520995253 -1.8426051955 0 0.9505707023 0.8225057523 1.6999244733 0 -1.7951981269 0.6141504722 -2.8781725777 0 2.4910046383 0.7544273745 -1.0657972276 0 1.9905172712 -0.0401278879 -1.4008507577 0 -2.3827669375 0.2524679324 0.5517295192 0 -2.3134925597 -0.6727806568 0.8645585345 0 -1.8891517667 -2.342424051 1.3525192124 0 -2.1576098696 -2.7313218614 2.1891554045 0 0.2204422879 2.4235024425 -1.1859912868 0 -0.0105404383 2.4620624784 -0.2391909669 0 1.1201766388 2.0498392998 -1.2083296138 0 0.8338495834 -2.2190951583 0.9864166008 0 1.4697691415 -2.8790733218 1.2787468503 0 1.1749822951 -1.3307220862 1.297390058 0 -0.5392707053 1.8783805167 1.4803768946 0 -1.2888060007 1.2705424848 1.209414924 0 -0.8840081154 2.4728972628 2.1530375983 Gaussian 16 29-Sep-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 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:.9023,-1.2725,-1.7121;.7798,-1.7662,-.8817;.044,-.8545,-1.9135;-2.2114,.2242,-.4071;3.3394,.776,-1.5177;-.913,-2.4128,1.3071;1.698,.202,1.5893;2.1535,.4974,.7798;-1.3215,.4372,-2.0601;-.7909,1.2521,-1.8426;.9506,.8225,1.6999;-1.7952,.6141,-2.8782;2.491,.7544,-1.0658;1.9905,-.0401,-1.4009;-2.3828,.2525,.5517;-2.3135,-.6728,.8646;-1.8892,-2.3424,1.3525;-2.1576,-2.7313,2.1892;.2204,2.4235,-1.186;-.0105,2.4621,-.2392;1.1202,2.0498,-1.2083;.8338,-2.2191,.9864;1.4698,-2.8791,1.2787;1.175,-1.3307,1.2974;-.5393,1.8784,1.4804;-1.2888,1.2705,1.2094;-.884,2.4729,2.153; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 45 613.0569937076 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) -0.0257714357 0.000000 0.973795 0.000000 0.975718 1.561106 0.000000 3.693041 3.624134 2.918821 0.000000 3.189549 3.663157 3.697934 5.687607 0.000000 3.702845 2.841562 3.703471 3.402611 6.019147 0.000000 3.702195 3.289825 4.015094 4.389683 3.560416 3.705969 0.000000 3.302694 3.126022 3.678543 4.531685 2.600457 4.260377 0.974638 0.000000 2.826538 3.264760 1.885305 1.889365 4.704488 4.430188 4.742359 4.488239 0.000000 3.042615 3.535595 2.267108 2.266104 4.170235 4.833896 4.367449 4.014492 0.996467 0.000000 4.004157 3.660011 4.085435 3.846513 4.007668 3.754243 0.977681 1.548985 4.410014 3.970719 0.000000 3.492259 4.035155 2.543669 2.536034 5.314210 5.239905 5.685955 5.383970 0.961784 1.577370 5.342437 0.000000 2.655180 3.052180 3.048788 4.777836 0.961437 5.220055 2.825479 1.893760 3.952734 3.409058 3.166510 4.655740 0.000000 1.673241 2.171344 2.171398 4.325921 1.580853 4.625227 3.014127 2.251872 3.410508 3.098548 3.382371 4.116091 0.997029 0.000000 4.271108 4.016431 3.632032 0.974436 6.107310 3.135945 4.210884 4.548627 2.825251 3.044060 3.571335 3.498611 5.159652 4.798312 0.000000 4.164181 3.716663 3.648023 1.559527 6.303074 2.276989 4.169225 4.618527 3.281713 3.654085 3.686167 3.991598 5.370883 4.904776 0.979156 0.000000 4.281246 3.528057 4.076454 3.128529 6.730523 0.979715 4.404301 4.973515 4.437821 4.933121 4.266321 5.162259 5.884260 5.285210 2.760142 1.790497 0.000000 5.168294 4.357769 5.020043 3.934282 7.500573 1.558388 4.881605 5.567473 5.366051 5.830161 4.746559 6.082873 6.659939 6.110452 3.410991 2.452845 0.960870 0.000000 3.795020 4.237833 3.362397 3.370088 3.542865 5.557837 3.849682 3.363208 2.662141 1.681082 3.380057 3.193750 2.820587 3.041185 3.809168 4.495837 5.797282 6.604465 0.000000 4.117006 4.349240 3.715614 3.143254 3.962211 5.193201 3.371944 3.095400 3.022304 2.154955 2.715152 3.682934 3.139590 3.408026 3.336963 4.043401 5.398686 6.121929 0.975331 0.000000 3.367365 3.845107 3.176577 3.882574 2.577423 5.511437 3.402166 2.725929 3.047581 2.165806 3.161179 3.653627 1.891448 2.272118 4.312652 4.847640 5.908128 6.719099 0.974497 1.545212 0.000000 2.860548 1.923027 3.300790 4.145504 4.638823 1.786584 2.640457 3.027143 4.580637 4.763634 3.126348 5.465732 3.974869 3.432903 4.079730 3.508803 2.750269 3.264627 5.162300 4.912061 4.808606 0.000000 3.442126 2.526306 4.040031 5.101322 4.967388 2.428156 3.105113 3.480953 5.471396 5.649763 3.761468 6.335819 4.443212 3.938405 5.017683 4.399130 3.402320 3.742800 5.979386 5.746580 5.531902 0.961988 0.000000 3.022376 2.257090 3.437360 4.097651 4.128851 2.351742 1.645619 2.137161 4.542054 4.516086 2.201996 5.480860 3.415321 3.100199 3.964856 3.576267 3.227305 3.723318 4.601362 4.260488 4.208305 1.001141 1.576274 0.000000 4.711494 4.539015 4.396245 3.015782 5.024668 4.310882 2.797732 3.106287 3.901760 3.390830 1.839212 4.708777 4.114467 4.287420 2.627633 3.167889 4.433251 4.936673 2.825569 1.891337 3.164223 4.349570 5.168197 3.642868 0.000000 4.450103 4.227762 4.005558 2.135220 5.394579 3.703719 3.194825 3.554145 3.374192 3.092431 2.335839 4.170810 4.441839 4.391504 1.632721 2.223829 3.665300 4.210657 3.056979 2.269833 3.500856 4.090595 4.983358 3.583932 1.002343 0.000000 5.670829 5.472499 5.335651 3.656905 5.847254 4.958455 3.484445 3.874903 4.699564 4.179017 2.508941 5.440430 4.970387 5.216159 3.121021 3.687668 4.983820 5.357916 3.517295 2.546727 3.936308 5.130968 5.911704 4.408979 0.961648 1.581121 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:-.4658,1.3113,-1.8524;.3595,1.5594,-1.3988;-.4062,.3534,-2.0285;.8028,-1.98,-.7585;-3.0384,2.1738,-.1758;2.8022,.719,-.215;-.2035,1.4124,1.8391;-1.0562,1.5515,1.3882;-.6511,-1.5091,-1.8695;-1.3739,-1.5146,-1.1836;-.1809,.4579,2.0494;-.9424,-2.0673,-2.5966;-2.3502,1.5275,.0057;-1.717,1.5362,-.7645;1.3624,-2.0556,.0356;2.1182,-1.4503,-.1096;3.2868,-.1186,-.3682;4.1197,-.0489,.1057;-2.367,-1.2892,.1539;-1.7895,-1.4205,.9288;-2.5927,-.3413,.1686;1.5944,2.0174,.0023;1.8627,2.9368,.0929;.968,1.8228,.7587;-.2369,-1.38,2.0081;.4314,-1.6757,1.322;-.1199,-1.9416,2.7799; 0.7968465 0.6658179 0.5850686 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= 1.86D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.298765618822 -688.318432277562 -0.019666658740 -688.318557428441 -0.000125150879 -688.318630580026 -0.000073151586 -688.318643403530 -0.000012823503 -688.318643894375 -0.000000490845 -688.318643951997 -0.000000057622 -688.318643959970 -0.000000007973 -688.318643959981 -0.000000000011 -688.318643960 9 6.859999988961e+02 -2.854495918796e+03 8.671460536680e+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. PT1211S Thu Sep 29 23:00:04 2022 -19.13951 -19.13628 -19.13463 -19.13282 -19.12741 -19.11761 -19.11760 -19.11601 -19.10955 -1.03455 -1.02804 -1.02405 -1.02090 -1.01475 -1.00423 -1.00161 -0.99665 -0.99074 -0.55424 -0.55385 -0.55095 -0.54691 -0.54254 -0.53022 -0.52653 -0.52399 -0.52218 -0.45264 -0.43574 -0.42098 -0.41612 -0.40502 -0.38831 -0.38582 -0.37983 -0.35794 -0.33911 -0.33620 -0.33341 -0.33169 -0.32481 -0.31998 -0.31585 -0.31495 -0.31013 -0.00615 0.02159 0.02838 0.03288 0.04810 0.08260 0.08916 0.09167 0.09830 0.10568 0.11333 0.12472 0.13318 0.13903 0.14377 0.14657 0.15765 0.16401 0.16809 0.17735 0.18402 0.19119 0.19477 0.20677 0.20843 0.21775 0.22709 0.23054 0.23122 0.23724 0.24314 0.24730 0.25070 0.25775 0.25931 0.26687 0.26889 0.27620 0.27746 0.28075 0.28529 0.29445 0.29646 0.30191 0.30799 0.31846 0.33341 0.38393 0.39008 0.42712 0.43912 0.44113 0.44618 0.46615 0.46993 0.47873 0.49236 0.49998 0.51024 0.51439 0.51950 0.53379 0.53686 0.54263 0.54558 0.55393 0.56807 0.57054 0.58125 0.58363 0.58513 0.59764 0.62983 0.63837 0.64855 0.65644 0.66292 0.67244 0.68322 0.69351 0.69975 0.70931 0.73252 0.74902 0.76575 0.77725 0.78641 0.80338 0.80681 0.82137 0.83487 0.84121 0.84604 0.84882 0.85639 0.86341 0.87007 0.87616 0.88252 0.89820 0.90316 0.90992 0.91513 0.92106 0.92622 0.93203 0.94141 0.94834 0.96136 0.96329 0.96834 0.97323 0.98222 0.99468 1.00425 1.01073 1.01991 1.02721 1.02914 1.03797 1.04631 1.05449 1.06185 1.06936 1.07522 1.08470 1.09190 1.10480 1.10547 1.11127 1.12105 1.12828 1.13379 1.14910 1.16516 1.16659 1.19495 1.19935 1.20127 1.21424 1.21922 1.22494 1.23137 1.24732 1.25390 1.25699 1.27030 1.28388 1.29909 1.30969 1.31373 1.34028 1.35697 1.37781 1.38121 1.39809 1.40286 1.40971 1.41187 1.43097 1.43586 1.45609 1.46271 1.47555 1.48335 1.48755 1.49964 1.50994 1.52594 1.53018 1.54766 1.55347 1.56358 1.57459 1.60346 1.61506 1.62928 1.65053 1.69094 1.69969 1.71743 1.73391 1.74029 1.77050 1.77833 1.80579 1.82147 1.84155 1.89127 1.92896 1.95876 1.99255 2.00978 2.05211 2.07849 2.08860 2.11197 2.14141 2.15622 2.17837 2.18080 2.20112 2.21027 2.24798 2.27532 2.30472 2.31435 2.68248 2.69635 2.71543 2.73060 2.73803 2.74661 2.76394 2.77405 2.79163 2.84480 2.85582 2.86554 2.87344 2.89669 2.95476 2.97465 3.02536 3.04984 3.05325 3.11275 3.14522 3.15668 3.16862 3.18249 3.20844 3.22094 3.23552 3.24885 3.25424 3.27387 3.28555 3.29297 3.30891 3.33694 3.34272 3.36864 3.37692 3.38184 3.39423 3.40040 3.41108 3.41632 3.42216 3.43927 3.44083 3.45097 3.46246 3.46796 3.47504 3.48770 3.49402 3.49925 3.50484 3.51072 3.52014 3.53423 3.53841 3.54395 3.56404 3.57315 3.57680 3.59990 3.61620 3.76367 3.79418 3.80880 3.81440 3.81856 3.83472 3.86129 3.94300 3.99434 3.99745 4.02953 4.03263 4.04087 4.06386 4.13116 4.13699 4.14909 4.15972 4.17723 4.18721 4.19853 4.21218 4.22809 4.26272 4.27380 4.29465 4.31703 4.32257 4.33064 4.34649 4.36028 4.36279 4.37259 4.37607 4.38303 4.39218 4.63049 4.63770 4.64432 4.64642 4.65432 4.68108 4.70104 4.73990 4.76543 4.81161 4.84330 4.84602 4.86109 4.86931 4.87065 4.88130 4.88822 4.90642 5.07358 5.08247 5.09211 5.10164 5.12091 5.12955 5.13516 5.14563 5.15053 5.17767 5.18528 5.19730 5.20629 5.21371 5.22149 5.24270 5.24938 5.26235 5.27215 5.27541 5.28706 5.30499 5.31308 5.32901 5.33839 5.34185 5.34848 5.35599 5.37739 5.37847 5.39061 5.39880 5.40287 5.41992 5.42976 5.44137 5.45909 5.47185 5.48510 5.49214 5.51051 5.51922 5.52555 5.53551 5.54937 5.55707 5.56158 5.57048 5.57929 5.58369 5.59224 5.59898 5.60393 5.62197 5.62999 5.64770 5.66010 5.68763 5.71579 5.72437 5.74423 5.75085 5.76445 5.77736 5.78523 5.80208 5.82065 5.82192 5.86869 5.87934 5.89234 5.90442 6.91177 6.91640 6.93121 6.93376 6.97509 6.99887 7.00180 7.01026 7.01578 7.02417 7.03363 7.04377 7.06497 7.06548 7.10222 7.12324 7.13231 7.18726 14.34617 14.35506 14.36196 14.36259 14.36980 14.39373 14.39751 14.40405 14.40553 14.41237 14.41666 14.41763 14.42074 14.43049 14.43738 14.44040 14.44877 14.45889 14.45930 14.47043 14.47579 14.48334 14.48885 14.49776 14.50335 14.50784 14.51456 14.65700 14.66490 14.66671 14.67199 14.68127 14.69328 14.69855 14.70444 14.71593 15.02670 15.03439 15.03709 15.04187 15.06802 15.07308 15.08106 15.08273 15.08734 49.99720 50.00957 50.02255 50.03200 50.03759 50.06241 50.06848 50.08416 50.09864 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 -0.686294 0.342445 0.356871 0.347483 0.266529 0.421203 -0.690629 0.323623 -0.738413 0.469187 0.367870 0.260461 -0.724596 0.461288 -0.743059 0.415815 -0.673162 0.230945 -0.661814 0.334265 0.326985 -0.757956 0.249466 0.502936 -0.767040 0.502022 0.263571 -0.00000 0.5405 1.4452 0.6545 1.6761 -52.8937 -54.5055 -58.8067 1.3189 5.9265 -0.1162 2.5083 0.8965 -3.4048 1.3189 5.9265 -0.1162 33.4541 33.5732 4.8655 -3.3178 41.8571 9.7775 -7.3831 -44.8230 -2.5421 -4.7470 -939.8308 -800.2878 -598.0923 -70.8923 76.3887 46.6228 3.4165 18.1859 -7.5950 -297.6598 -310.3711 -219.9890 2.8209 17.6812 21.9120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Single Point 9Agua-solo CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.318644 RMSD=8.887e-09 Dipole=0.4152927,-0.346718,0.3770317 Quadrupole=-1.1081765,-1.4506407,2.5588172,-1.9557445,-2.0939444,-3.5212198 PG=C01 [X(H18O9)] 0 0.9023399536 -1.2724959232 -1.712100044 0 0.7797908494 -1.7662219331 -0.8817423 0 0.0439854501 -0.8545117931 -1.9134526945 0 -2.2114098297 0.2242014956 -0.4071045297 0 3.3393582871 0.776007316 -1.5176729707 0 -0.9130235478 -2.4127699091 1.3070540088 0 1.6979848035 0.2020346042 1.5892565527 0 2.1535287389 0.4974044158 0.7798399435 0 -1.3214560796 0.4371707549 -2.0600797584 0 -0.7908496306 1.2520995253 -1.8426051955 0 0.9505707023 0.8225057523 1.6999244733 0 -1.7951981269 0.6141504722 -2.8781725777 0 2.4910046383 0.7544273745 -1.0657972276 0 1.9905172712 -0.0401278879 -1.4008507577 0 -2.3827669375 0.2524679324 0.5517295192 0 -2.3134925597 -0.6727806568 0.8645585345 0 -1.8891517667 -2.342424051 1.3525192124 0 -2.1576098696 -2.7313218614 2.1891554045 0 0.2204422879 2.4235024425 -1.1859912868 0 -0.0105404383 2.4620624784 -0.2391909669 0 1.1201766388 2.0498392998 -1.2083296138 0 0.8338495834 -2.2190951583 0.9864166008 0 1.4697691415 -2.8790733218 1.2787468503 0 1.1749822951 -1.3307220862 1.297390058 0 -0.5392707053 1.8783805167 1.4803768946 0 -1.2888060007 1.2705424848 1.209414924 0 -0.8840081154 2.4728972628 2.1530375983