Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF214 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0625,-.0706,-2.2444;.0526,.7857,-1.7881;-.7696,-.5244,-1.7499;.3795,-3.047,.8725;-1.1552,-2.232,-.4055;-.607,2.4295,-.3635;1.0465,-.2777,1.6936;1.4383,.6073,1.5233;-1.9438,2.4476,.6322;-1.7218,3.0653,1.336;1.0538,-.7075,.8325;-1.8883,1.5539,1.0562;-1.8257,-1.5395,-.6181;-2.5955,-2.0097,-.9532;.189,-3.2542,-.048;.8778,-2.7672,-.5559;.2255,2.3514,-.9;.2383,3.1219,-1.4771;1.9231,-1.7569,-1.5272;1.2518,-1.0905,-1.8093;2.4916,-1.2855,-.9105;-1.7057,.0043,1.694;-.7318,-.0567,1.7894;-1.8876,-.557,.9161;2.0804,2.1822,1.0883;1.4622,2.3319,.3411;2.92,1.9721,.6682; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211513/Gau-6210.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211513/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF214 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 12 13 13 15 16 17 17 19 19 22 22 25 25 2 3 20 17 13 15 13 15 9 17 8 11 23 25 10 12 22 14 24 16 19 18 26 20 21 23 24 26 27 0.9771 0.9749 1.7195 1.8083 1.8511 0.9625 0.9871 1.7262 1.667 0.9935 0.9827 0.9625 1.7945 1.7555 0.9623 0.9907 1.6856 0.9622 1.8229 0.9846 1.7484 0.9628 1.7522 0.9871 0.9622 0.9805 0.9763 0.9813 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 2 2 2 6 6 18 16 16 20 12 12 23 8 8 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 6 18 26 18 26 26 20 21 21 23 24 24 26 27 27 104.8629 108.1542 98.6249 104.124 107.0696 96.3319 105.001 101.5865 104.6619 97.4056 120.7581 103.7892 105.9996 102.7009 121.9608 102.9886 104.3823 98.3447 104.6631 113.5642 113.9354 105.7803 102.115 115.0951 98.1783 106.2749 104.7235 101.632 101.94 103.109 95.4563 103.3795 104.5116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 13 9 7 9 15 1 7 13 17 1 1 13 9 7 9 15 1 7 13 17 2 3 5 6 8 12 16 20 23 24 26 2 3 5 6 8 12 16 20 23 24 26 17 13 15 17 25 22 19 19 22 22 25 17 13 15 17 25 22 19 19 22 22 25 7 6 7 3 1 1 3 5 1 6 4 7 6 7 3 1 1 3 5 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3675 173.2541 177.9277 175.3465 175.9865 172.1266 173.3339 171.3957 172.5061 170.9387 181.6542 192.0334 185.2882 185.2386 179.5861 178.6229 180.2427 177.8284 176.3646 190.9473 183.4531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 2 20 20 20 3 3 3 20 20 20 2 2 3 3 8 8 11 11 11 11 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 4 5 5 2 2 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 5 14 24 5 14 24 6 18 26 6 18 26 16 21 16 21 12 24 12 24 26 27 26 27 2 18 26 2 18 26 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 20 21 20 21 8 27 8 27 8 27 -115.6665 132.2664 -11.6991 -6.449 -118.5161 97.5184 -16.9511 -131.7002 93.3737 -120.9936 124.2572 -10.6688 108.2564 -0.1576 0.0307 -108.3832 12.2413 116.0787 -93.6399 10.1975 50.48 -55.4259 -49.6471 -155.5529 158.9226 -79.7581 41.2058 50.8033 172.1227 -66.9134 37.7481 -68.0236 -70.7811 -176.5528 110.5648 4.4813 -124.782 129.1345 5.9084 -100.1751 42.8592 -60.0642 142.4555 39.5322 -98.5414 158.5353 -104.3312 2.9125 0.1858 107.4295 -42.4596 61.3072 68.0531 171.8199 -177.4136 -73.6468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 601.7726080755 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= 2.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 41 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00237 0.00282 0.00328 0.00423 0.00453 0.00499 0.00569 0.00667 0.00836 0.00908 0.00966 0.01137 0.01338 0.01435 0.01730 0.01884 0.02260 0.02715 0.03088 0.03458 0.03549 0.03933 0.04072 0.04178 0.04375 0.04639 0.04699 0.04992 0.05191 0.05361 0.05400 0.05675 0.05702 0.05772 0.05951 0.06140 0.06334 0.06435 0.06603 0.06739 0.06882 0.07058 0.07341 0.07650 0.07846 0.08014 0.08109 0.08457 0.08632 0.09127 0.09241 0.10627 0.10725 0.12662 0.15365 0.41030 0.47301 0.48077 0.48212 0.48443 0.49021 0.49832 0.49962 0.50466 0.50745 0.51674 0.54330 0.54929 0.55002 0.55237 0.56066 0.56260 0.61803 0.73565 -1.25848202e-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 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 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 1.85157 1.84882 3.33796 3.41600 3.47777 1.82399 1.86409 3.33768 3.26453 1.87016 1.85972 1.82477 3.41721 3.35670 1.82393 1.87057 3.27344 1.82336 3.44452 1.86139 3.38555 1.82380 3.36077 1.86575 1.82506 1.85628 1.85025 1.85783 1.82369 1.84049 1.78265 1.71735 1.82819 1.82945 1.79619 1.91447 1.75865 1.83816 1.73672 2.15026 1.72699 1.85822 1.77421 2.14568 1.91427 1.84019 1.73087 1.89175 2.07050 1.70366 1.85574 1.85076 2.07561 1.69920 1.90113 1.82125 1.85105 1.85505 1.81848 1.87465 2.01241 1.83998 3.04736 3.18862 2.98368 3.03200 3.15834 3.06316 2.97161 3.03357 3.09450 3.08569 3.06379 3.08244 3.35448 3.28231 3.22986 3.04782 3.14744 3.22228 3.13679 3.11838 3.28634 3.24636 -2.10790 2.16756 -0.31522 -0.31157 -2.31930 1.48111 -0.21566 -2.36090 1.68709 -1.98058 2.15737 -0.07783 2.07996 0.14751 0.20395 -1.72850 -0.40329 1.53907 -2.30431 -0.36195 1.55077 -0.50467 -0.33748 -2.39292 2.72265 -1.30204 0.94668 0.80707 3.06557 -0.96890 0.83823 -1.07790 -1.14835 -3.06448 2.20685 0.31431 -1.83038 2.56026 0.46930 -1.42324 0.72667 -1.18992 2.48873 0.57213 -1.72558 2.64102 -2.17791 -0.31017 -0.21204 1.65570 -1.02389 1.12786 0.91416 3.06591 2.99087 -1.14056 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 0.00047 0.00056 0.00085 0.00002 -0.00005 0.00058 -0.00003 0.00000 0.00005 -0.00000 0.00046 -0.00013 0.00001 -0.00001 0.00014 -0.00001 -0.00042 -0.00001 -0.00000 -0.00001 0.00046 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00012 -0.00010 0.00003 -0.00010 -0.00025 -0.00001 0.00029 -0.00000 -0.00056 0.00025 0.00042 0.00003 0.00025 -0.00044 -0.00041 -0.00011 -0.00006 -0.00029 0.00011 0.00047 0.00003 -0.00032 -0.00007 0.00013 0.00038 0.00003 -0.00043 -0.00016 0.00002 -0.00042 -0.00059 -0.00003 -0.00020 -0.00037 -0.00023 0.00025 0.00040 -0.00012 0.00008 -0.00025 0.00018 -0.00006 0.00010 -0.00012 -0.00020 -0.00041 -0.00002 0.00018 -0.00004 -0.00001 0.00000 -0.00021 -0.00011 -0.00032 -0.00041 -0.00021 -0.00019 -0.00054 -0.00034 -0.00032 -0.00015 -0.00008 -0.00040 0.00005 0.00012 -0.00020 0.00004 -0.00037 0.00013 -0.00028 0.00024 -0.00002 0.00031 0.00004 -0.00041 0.00020 -0.00022 0.00039 0.00037 0.00037 0.00001 0.00023 0.00023 -0.00013 -0.00018 0.00005 -0.00027 -0.00004 0.00017 0.00040 0.00029 0.00052 -0.00020 0.00003 0.00008 0.00058 -0.00037 0.00013 -0.00034 0.00016 0.00026 0.00044 -0.00022 -0.00005 0.00028 -0.00069 0.00007 -0.00090 -0.00015 -0.00113 0.00003 -0.00000 0.00009 -0.00011 0.00015 -0.00004 0.00001 -0.00024 -0.00001 -0.00002 -0.00001 0.00004 -0.00005 0.00011 -0.00001 0.00003 -0.00010 0.00002 0.00010 -0.00002 0.00002 0.00002 -0.00012 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00010 0.00006 -0.00010 0.00005 0.00001 -0.00004 -0.00002 -0.00011 0.00009 0.00018 0.00006 0.00004 -0.00012 0.00004 -0.00014 0.00005 0.00021 0.00007 -0.00003 0.00007 0.00012 -0.00015 -0.00003 0.00002 -0.00002 -0.00016 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 0.00004 -0.00005 0.00005 -0.00004 0.00015 -0.00014 -0.00013 0.00018 -0.00021 0.00026 0.00009 -0.00010 0.00004 -0.00024 0.00023 0.00006 -0.00018 -0.00000 -0.00000 0.00004 0.00003 -0.00012 0.00010 0.00009 0.00012 0.00012 0.00019 0.00010 0.00010 0.00017 0.00001 0.00014 0.00002 0.00011 0.00024 0.00012 -0.00014 -0.00000 -0.00003 0.00010 0.00026 0.00023 0.00021 0.00019 -0.00023 -0.00014 -0.00016 -0.00007 0.00019 0.00008 0.00007 0.00012 0.00001 0.00001 -0.00025 -0.00020 -0.00022 -0.00017 0.00041 0.00013 0.00050 0.00022 0.00033 0.00004 -0.00024 -0.00013 -0.00005 0.00006 -0.00025 -0.00014 -0.00020 -0.00028 -0.00010 -0.00018 0.00009 0.00013 0.00010 0.00013 -0.00014 -0.00010 -0.00001 -0.00005 0.00056 0.00045 0.00100 -0.00002 -0.00004 0.00033 -0.00003 -0.00001 0.00004 0.00004 0.00041 -0.00002 -0.00000 0.00002 0.00004 0.00001 -0.00032 -0.00002 0.00002 0.00001 0.00034 -0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00012 -0.00006 -0.00020 0.00008 -0.00009 -0.00029 -0.00003 0.00019 0.00008 -0.00038 0.00030 0.00046 -0.00009 0.00029 -0.00058 -0.00036 0.00010 0.00002 -0.00031 0.00018 0.00058 -0.00012 -0.00035 -0.00004 0.00010 0.00022 0.00001 -0.00048 -0.00018 -0.00003 -0.00044 -0.00054 -0.00008 -0.00014 -0.00042 -0.00008 0.00011 0.00027 0.00006 -0.00013 0.00000 0.00026 -0.00016 0.00014 -0.00036 0.00002 -0.00035 -0.00020 0.00018 -0.00005 0.00003 0.00004 -0.00033 -0.00001 -0.00023 -0.00029 -0.00009 -0.00001 -0.00044 -0.00024 -0.00015 -0.00014 0.00006 -0.00038 0.00016 0.00036 -0.00008 -0.00010 -0.00037 0.00009 -0.00018 0.00050 0.00021 0.00052 0.00023 -0.00064 0.00006 -0.00038 0.00032 0.00056 0.00044 0.00008 0.00036 0.00024 -0.00012 -0.00043 -0.00015 -0.00050 -0.00021 0.00058 0.00053 0.00079 0.00074 0.00013 0.00007 -0.00016 0.00045 -0.00042 0.00019 -0.00059 0.00002 0.00007 0.00015 -0.00032 -0.00023 0.00038 -0.00056 0.00017 -0.00077 -0.00029 -0.00123 1.85156 1.84877 3.33851 3.41645 3.47876 1.82397 1.86405 3.33802 3.26450 1.87015 1.85976 1.82481 3.41762 3.35669 1.82393 1.87059 3.27348 1.82337 3.44420 1.86136 3.38557 1.82381 3.36111 1.86572 1.82506 1.85626 1.85029 1.85781 1.82367 1.84037 1.78259 1.71715 1.82827 1.82936 1.79590 1.91444 1.75884 1.83824 1.73634 2.15057 1.72744 1.85813 1.77450 2.14510 1.91390 1.84029 1.73089 1.89144 2.07068 1.70424 1.85562 1.85040 2.07557 1.69930 1.90135 1.82127 1.85057 1.85487 1.81845 1.87422 2.01187 1.83990 3.04722 3.18820 2.98360 3.03210 3.15861 3.06322 2.97148 3.03358 3.09476 3.08553 3.06393 3.08208 3.35451 3.28196 3.22966 3.04800 3.14739 3.22230 3.13683 3.11805 3.28633 3.24613 -2.10819 2.16747 -0.31522 -0.31201 -2.31954 1.48095 -0.21580 -2.36083 1.68671 -1.98043 2.15773 -0.07792 2.07986 0.14714 0.20404 -1.72868 -0.40279 1.53929 -2.30380 -0.36172 1.55014 -0.50462 -0.33785 -2.39261 2.72322 -1.30160 0.94676 0.80743 3.06581 -0.96902 0.83780 -1.07804 -1.14885 -3.06470 2.20743 0.31483 -1.82959 2.56100 0.46943 -1.42317 0.72651 -1.18947 2.48830 0.57232 -1.72617 2.64104 -2.17784 -0.31002 -0.21236 1.65547 -1.02351 1.12730 0.91433 3.06514 2.99058 -1.14179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001737 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.218779e-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 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 12 13 13 15 16 17 17 19 19 22 22 25 25 2 3 20 17 13 15 13 15 9 17 8 11 23 25 10 12 22 14 24 16 19 18 26 20 21 23 24 26 27 0.9798 0.9784 1.7664 1.8077 1.8404 0.9652 0.9864 1.7662 1.7275 0.9896 0.9841 0.9656 1.8083 1.7763 0.9652 0.9899 1.7322 0.9649 1.8228 0.985 1.7916 0.9651 1.7784 0.9873 0.9658 0.9823 0.9791 0.9831 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 2 2 2 6 6 18 16 16 20 12 12 23 8 8 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 6 18 26 18 26 26 20 21 21 23 24 24 26 27 27 105.4522 102.1383 98.3969 104.7476 104.8197 102.9144 109.6911 100.7634 105.319 99.5068 123.2011 98.949 106.4681 101.6546 122.9383 109.6794 105.4349 99.1718 108.3895 118.6308 97.6126 106.326 106.0405 118.9237 97.357 108.9267 104.35 106.0575 106.2863 104.191 107.4098 115.3029 105.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 13 9 7 9 15 1 7 13 17 1 1 13 9 7 9 15 1 7 13 2 3 5 6 8 12 16 20 23 24 26 2 3 5 6 8 12 16 20 23 24 17 13 15 17 25 22 19 19 22 22 25 17 13 15 17 25 22 19 19 22 22 7 6 7 3 1 1 3 5 1 6 4 7 6 7 3 1 1 3 5 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.6944 170.9522 173.7206 180.9595 175.5061 170.2607 173.8109 177.3019 176.7969 175.542 176.6109 192.1977 188.0627 185.0574 174.627 180.335 184.6228 179.7251 178.6699 188.2934 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 2 20 20 20 3 3 3 20 20 20 2 2 3 3 8 8 11 11 11 11 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 4 5 5 2 2 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 5 14 24 5 14 24 6 18 26 6 18 26 16 21 16 21 12 24 12 24 26 27 26 27 2 18 26 2 18 26 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 20 21 20 21 8 27 8 27 8 -120.7735 124.1922 -18.0606 -17.8518 -132.886 84.8611 -12.3566 -135.2695 96.663 -113.479 123.6081 -4.4595 119.1729 8.4516 11.6854 -99.0359 -23.1068 88.1825 -132.0275 -20.7382 88.8527 -28.9157 -19.336 -137.1045 155.9965 -74.6014 54.2407 46.242 175.6441 -55.5138 48.0272 -61.7589 -65.7957 -175.5818 126.4434 18.0085 -104.8733 146.6918 26.8889 -81.5459 41.635 -68.1777 142.5935 32.7809 -98.8682 151.3191 -124.7848 -17.7713 -12.149 94.8645 -58.6644 64.6217 52.3775 175.6636 171.3644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256157789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0625,-.0706,-2.2444;.0526,.7857,-1.7881;-.7697,-.5244,-1.7499;.3795,-3.047,.8725;-1.1552,-2.232,-.4055;-.607,2.4295,-.3635;1.0465,-.2777,1.6936;1.4383,.6073,1.5233;-1.9438,2.4476,.6322;-1.7218,3.0653,1.336;1.0538,-.7075,.8325;-1.8883,1.5539,1.0562;-1.8257,-1.5395,-.6181;-2.5955,-2.0097,-.9532;.189,-3.2542,-.048;.8778,-2.7672,-.5559;.2255,2.3514,-.9;.2383,3.1219,-1.4771;1.9231,-1.7569,-1.5272;1.2518,-1.0905,-1.8093;2.4916,-1.2855,-.9105;-1.7057,.0043,1.694;-.7318,-.0567,1.7894;-1.8876,-.557,.9161;2.0804,2.1822,1.0883;1.4622,2.3319,.3411;2.92,1.9721,.6682; 0.000000 0.977073 0.000000 0.974936 1.547211 0.000000 4.332344 4.677103 3.815880 0.000000 3.040907 3.532265 2.207243 2.157064 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3.552044 4.460651 0.981275 0.000000 4.642316 3.957657 5.068820 5.629120 5.952682 3.703211 3.102094 2.188393 4.887149 4.815363 3.269501 4.842000 6.042176 6.993142 5.940079 5.303751 3.140644 3.621628 4.440587 4.277837 3.645158 5.130481 4.325415 5.437897 0.962110 1.536779 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 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0.6089666 0.5497991 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= 2.29D-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 -1.10195501e+00 -9.91747470e-01 3.32226164e-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 0.000937518 -0.000839348 -0.002737437 0.000212886 0.003228202 0.001059525 -0.002556725 -0.001522359 0.001744871 0.000667668 -0.000052300 0.003415422 0.000366539 -0.001110885 0.000127981 -0.000230440 0.000237513 -0.000212012 -0.000985157 -0.000835559 0.003003398 0.000914624 0.001679429 0.000064916 -0.001708295 0.000791220 -0.001687734 -0.000042470 0.002692274 0.002144846 0.000207803 -0.003767672 -0.003063842 -0.000396474 -0.001313032 0.000769081 0.000416168 0.002418346 0.000015637 -0.002518713 -0.001133729 -0.001016478 -0.001446593 -0.001506434 -0.000723693 0.001753930 0.000918647 -0.001331620 0.001004628 -0.001515850 -0.000020238 0.000318647 0.002011278 -0.001832603 0.000528888 -0.002075018 -0.000744513 -0.001185539 0.001333254 -0.001047610 0.002858183 0.001222107 0.001731460 -0.001786210 0.000542151 0.002378819 0.001968159 -0.000279196 0.000752034 -0.000764091 -0.002020724 -0.002516755 -0.000103564 0.000412206 0.003021097 -0.002083498 0.000524794 -0.002522598 0.003652126 -0.000039315 -0.000771954 0.003767672 0.001655339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326562788051 -688.326563633771 -0.000000845720 -688.326563625590 0.000000008181 -688.326563648801 -0.000000023212 -688.326563648899 -0.000000000097 -688.326563648937 -0.000000000038 -688.326563649 6 6.859490451158e+02 -2.830764515367e+03 8.544034528015e+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) PT15040S Sat Oct 1 16:29:07 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 -0.790156 0.402884 0.385649 0.307809 0.435300 0.454210 -0.708868 0.425620 -0.767307 0.314176 0.302895 0.443342 -0.782337 0.339263 -0.709832 0.402069 -0.774412 0.338159 -0.722375 0.424906 0.300122 -0.764271 0.372930 0.382048 -0.744654 0.413950 0.318878 -0.00000 -19.12967 -19.12921 -19.12505 -19.12490 -19.12233 -19.12195 -19.12135 -19.11269 -19.11197 -1.02769 -1.02301 -1.01570 -1.01419 -1.01006 -1.00642 -1.00159 -0.99272 -0.99158 -0.54398 -0.54272 -0.53483 -0.53202 -0.52984 -0.52695 -0.52578 -0.52210 -0.52168 -0.43428 -0.42900 -0.41912 -0.40906 -0.40150 -0.39672 -0.38850 -0.38170 -0.37186 -0.33101 -0.32905 -0.32665 -0.32362 -0.32231 -0.32082 -0.31925 -0.31420 -0.31345 -0.00078 0.03409 0.04062 0.05533 0.07084 0.08283 0.09254 0.10431 0.10673 0.11679 0.12705 0.13291 0.13707 0.14191 0.14965 0.15185 0.16262 0.16910 0.17399 0.17550 0.18688 0.18881 0.19011 0.19634 0.20493 0.21310 0.22518 0.22671 0.23129 0.23838 0.24256 0.24822 0.25370 0.25635 0.26495 0.26833 0.27310 0.28126 0.28737 0.29239 0.29370 0.29905 0.30175 0.30564 0.30685 0.34079 0.37226 0.40314 0.41961 0.44751 0.45900 0.46823 0.49179 0.50233 0.51336 0.52645 0.53647 0.54231 0.55146 0.55655 0.57557 0.58442 0.59385 0.60193 0.60845 0.61598 0.63237 0.63980 0.64483 0.65967 0.67537 0.68727 0.93056 0.94851 0.94989 0.96495 0.96962 0.98118 0.98654 0.99578 1.00702 1.01453 1.02979 1.04053 1.04438 1.05221 1.05811 1.06838 1.06963 1.08594 1.09286 1.09685 1.10056 1.11074 1.11176 1.11789 1.12237 1.13855 1.17567 1.23069 1.23197 1.24588 1.26544 1.28213 1.28960 1.29616 1.30642 1.31603 1.33065 1.33811 1.34928 1.36082 1.36510 1.38117 1.38537 1.40884 1.42075 1.42554 1.42861 1.45891 1.46828 1.47797 1.48399 1.52221 1.54955 1.57317 1.58774 1.59771 1.62145 1.63415 1.63635 1.66524 1.67738 1.69025 1.70170 1.72173 1.72297 1.74010 1.75698 1.78201 1.78962 1.80946 1.85393 1.85649 2.01982 2.02568 2.03980 2.05280 2.06267 2.08967 2.11533 2.23348 2.27170 2.30032 2.30517 2.31728 2.34821 2.36195 2.37940 2.38870 2.45592 2.45888 2.55695 2.56329 2.59333 2.59603 2.60889 2.64859 2.67659 2.69503 2.70978 2.72443 2.74153 2.75484 2.75956 2.79361 2.80040 2.80483 2.84299 2.85256 3.06735 3.06972 3.07448 3.08251 3.09838 3.10434 3.11278 3.12190 3.12664 3.13568 3.13740 3.14174 3.14853 3.15016 3.15344 3.16510 3.18292 3.21024 3.30079 3.30752 3.31335 3.32097 3.32258 3.33016 3.34470 3.35819 3.36229 3.68323 3.68347 3.70008 3.71969 3.72155 3.73157 3.73868 3.75132 3.75410 3.90230 3.90482 3.90817 3.91538 3.92413 3.93515 3.93560 3.94500 3.95967 4.99947 5.00282 5.00977 5.02622 5.03212 5.03447 5.04389 5.04591 5.07100 5.35447 5.38427 5.39861 5.41299 5.42965 5.43551 5.46457 5.47232 5.50244 5.64881 5.65439 5.66005 5.66345 5.67647 5.69012 5.70036 5.72693 5.77133 49.87600 49.89211 49.89674 49.91127 49.92481 49.92824 49.94327 49.94959 49.96370 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 -0.765915 0.390174 0.379861 0.310539 0.422500 0.434327 -0.697304 0.404183 -0.749670 0.315558 0.296507 0.423213 -0.765713 0.348582 -0.704206 0.389779 -0.770197 0.343481 -0.715138 0.399674 0.310339 -0.772336 0.389935 0.381301 -0.724384 0.415942 0.308967 -0.00000 -6.76741247e-01 -6.96762981e-01 -7.51373160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7201 -1.7710 -0.1910 2.4762 -57.7543 -59.2432 -75.3372 12.9104 -11.6294 4.1227 6.3572 4.8684 -11.2256 12.9104 -11.6294 4.1227 -82.5852 -19.5907 8.1843 19.4839 11.3437 -14.2333 -3.3803 8.2034 19.5960 31.9476 -1327.9854 -775.2957 -844.4097 65.3378 -58.1656 124.3954 74.0796 -57.5897 -2.2750 -401.1943 -246.5550 -276.1121 -38.2105 -12.0420 24.2702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3265636 5.271E-9 1.762E-5 1.7604822,9.8385501,-11.5990322,6.9159213,3.4447647,-7.2054052 C01 [X(H18O9)] 0.5764297 0.7829946 0.0612474 0.000004951 0.000009848 -0.000030616 -0.000011767 0.000015963 0.000022541 0.000022099 0.000026182 -0.000008166 -0.000018567 -0.000023389 -0.000045906 -0.000012321 -0.000012775 -0.000020409 0.000019130 0.000007499 -0.000003215 -0.000001242 0.000018014 0.000012830 -0.000013110 -0.000008447 0.000014062 -0.000002953 0.000012231 0.000023500 -0.000014838 -0.000005792 -0.000000109 -0.000003869 -0.000036647 -0.000019179 0.000003394 -0.000026691 -0.000006847 0.000040280 0.000014242 -0.000025079 -0.000007837 -0.000009165 0.000000261 0.000027924 0.000034672 0.000022557 -0.000008165 -0.000016792 -0.000023500 0.000008377 -0.000022634 0.000009085 -0.000009366 0.000028173 0.000028311 0.000003807 0.000002962 -0.000006863 0.000012839 -0.000003368 0.000007011 0.000003683 0.000012951 0.000015285 -0.000010548 -0.000006126 0.000017338 -0.000010335 -0.000002528 -0.000015871 -0.000016167 -0.000016181 -0.000022390 0.000022809 0.000001949 0.000012144 -0.000000373 -0.000000308 0.000015380 -0.000027836 0.000006158 0.000027845 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:-.1201,.0053,-2.3044;-.0908,.8961,-1.8973;-.8159,-.4809,-1.8179;.3796,-3.2698,.8346;-1.1516,-2.2582,-.5186;-.6591,2.584,-.4129;1.0317,-.376,2.0577;1.4737,.3251,1.527;-1.9635,2.557,.7194;-1.7597,3.1359,1.4643;1.2133,-1.1961,1.5813;-1.8817,1.6363,1.0737;-1.8288,-1.576,-.7402;-2.606,-2.054,-1.0541;.2923,-3.1956,-.1238;.9807,-2.5477,-.4003;.1078,2.4683,-1.0276;.1643,3.28,-1.5467;2.0121,-1.2833,-1.1399;1.2914,-.7775,-1.5867;2.3263,-.6897,-.4459;-1.6911,-.0118,1.5716;-.7364,-.1262,1.7729;-1.835,-.5585,.7722;2.1661,1.6965,.6353;1.4883,2.001,-.0085;2.948,1.4929,.1076; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF214 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1201,.0053,-2.3044;-.0908,.8961,-1.8973;-.8159,-.4809,-1.8179;.3796,-3.2698,.8346;-1.1516,-2.2582,-.5186;-.6591,2.584,-.4129;1.0317,-.376,2.0577;1.4737,.3251,1.527;-1.9635,2.557,.7194;-1.7597,3.1359,1.4643;1.2133,-1.1961,1.5813;-1.8817,1.6363,1.0737;-1.8288,-1.576,-.7402;-2.606,-2.054,-1.0541;.2923,-3.1956,-.1238;.9807,-2.5477,-.4003;.1078,2.4683,-1.0276;.1643,3.28,-1.5467;2.0121,-1.2833,-1.1399;1.2914,-.7775,-1.5867;2.3263,-.6897,-.4459;-1.6911,-.0118,1.5716;-.7364,-.1262,1.7729;-1.835,-.5585,.7722;2.1661,1.6965,.6353;1.4883,2.001,-.0085;2.948,1.4929,.1076; Optimization 9Agua-solo CONF214 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF214/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 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 12 13 13 15 16 17 17 19 19 22 22 25 25 2 3 20 17 13 15 13 15 9 17 8 11 23 25 10 12 22 14 24 16 19 18 26 20 21 23 24 26 27 0.9798 0.9784 1.7664 1.8077 1.8404 0.9652 0.9864 1.7662 1.7275 0.9896 0.9841 0.9656 1.8083 1.7763 0.9652 0.9899 1.7322 0.9649 1.8228 0.985 1.7916 0.9651 1.7784 0.9873 0.9658 0.9823 0.9791 0.9831 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 2 2 2 6 6 18 16 16 20 12 12 23 8 8 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 6 18 26 18 26 26 20 21 21 23 24 24 26 27 27 105.4522 102.1383 98.3969 104.7476 104.8197 102.9144 109.6911 100.7634 105.319 99.5068 123.2011 98.949 106.4681 101.6546 122.9383 109.6794 105.4349 99.1718 108.3895 118.6308 97.6126 106.326 106.0405 118.9237 97.357 108.9267 104.35 106.0575 106.2863 104.191 107.4098 115.3029 105.4229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 13 9 7 9 15 1 7 13 17 1 1 13 9 7 9 15 1 7 13 17 2 3 5 6 8 12 16 20 23 24 26 2 3 5 6 8 12 16 20 23 24 26 17 13 15 17 25 22 19 19 22 22 25 17 13 15 17 25 22 19 19 22 22 25 7 6 7 3 1 1 3 5 1 6 4 7 6 7 3 1 1 3 5 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.6944 170.9522 173.7206 180.9595 175.5061 170.2607 173.8109 177.3019 176.7969 175.542 176.6109 192.1977 188.0627 185.0574 174.627 180.335 184.6228 179.7251 178.6699 188.2934 186.0028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 2 20 20 20 3 3 3 20 20 20 2 2 3 3 8 8 11 11 11 11 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 4 5 5 2 2 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 5 14 24 5 14 24 6 18 26 6 18 26 16 21 16 21 12 24 12 24 26 27 26 27 2 18 26 2 18 26 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 20 21 20 21 8 27 8 27 8 27 -120.7735 124.1922 -18.0606 -17.8518 -132.886 84.8611 -12.3566 -135.2695 96.663 -113.479 123.6081 -4.4595 119.1729 8.4516 11.6854 -99.0359 -23.1068 88.1825 -132.0275 -20.7382 88.8527 -28.9157 -19.336 -137.1045 155.9965 -74.6014 54.2407 46.242 175.6441 -55.5138 48.0272 -61.7589 -65.7957 -175.5818 126.4434 18.0085 -104.8733 146.6918 26.8889 -81.5459 41.635 -68.1777 142.5935 32.7809 -98.8682 151.3191 -124.7848 -17.7713 -12.149 94.8645 -58.6644 64.6217 52.3775 175.6636 171.3644 -65.3495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00104 0.00139 0.00170 0.00216 0.00227 0.00231 0.00304 0.00344 0.00370 0.00429 0.00493 0.00530 0.00567 0.00613 0.00656 0.00708 0.00784 0.00835 0.00875 0.00968 0.01042 0.01109 0.01131 0.01147 0.01168 0.01242 0.01270 0.01358 0.01397 0.01455 0.01528 0.01589 0.01659 0.01720 0.01767 0.01802 0.01821 0.01855 0.01963 0.02023 0.02113 0.02192 0.02231 0.02821 0.03696 0.04430 0.04535 0.05090 0.05329 0.05405 0.05719 0.06496 0.06696 0.06775 0.11360 0.39249 0.42201 0.42670 0.43447 0.44034 0.44640 0.45004 0.45529 0.45787 0.46485 0.46862 0.51334 0.52637 0.52690 0.52699 0.52728 0.52772 0.53318 0.78439 Angle between quadratic step and forces= 69.45 degrees. 1 2 3 0.00149680 0.00000441 0.00000000 0.00000383 0.00000128 0.00000128 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 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 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 1.85157 1.84882 3.33796 3.41600 3.47777 1.82399 1.86409 3.33768 3.26453 1.87016 1.85972 1.82477 3.41721 3.35670 1.82393 1.87057 3.27344 1.82336 3.44452 1.86139 3.38555 1.82380 3.36077 1.86575 1.82506 1.85628 1.85025 1.85783 1.82369 1.84049 1.78265 1.71735 1.82819 1.82945 1.79619 1.91447 1.75865 1.83816 1.73672 2.15026 1.72699 1.85822 1.77421 2.14568 1.91427 1.84019 1.73087 1.89175 2.07050 1.70366 1.85574 1.85076 2.07561 1.69920 1.90113 1.82125 1.85105 1.85505 1.81848 1.87465 2.01241 1.83998 3.04736 3.18862 2.98368 3.03200 3.15834 3.06316 2.97161 3.03357 3.09450 3.08569 3.06379 3.08244 3.35448 3.28231 3.22986 3.04782 3.14744 3.22228 3.13679 3.11838 3.28634 3.24636 -2.10790 2.16756 -0.31522 -0.31157 -2.31930 1.48111 -0.21566 -2.36090 1.68709 -1.98058 2.15737 -0.07783 2.07996 0.14751 0.20395 -1.72850 -0.40329 1.53907 -2.30431 -0.36195 1.55077 -0.50467 -0.33748 -2.39292 2.72265 -1.30204 0.94668 0.80707 3.06557 -0.96890 0.83823 -1.07790 -1.14835 -3.06448 2.20685 0.31431 -1.83038 2.56026 0.46930 -1.42324 0.72667 -1.18992 2.48873 0.57213 -1.72558 2.64102 -2.17791 -0.31017 -0.21204 1.65570 -1.02389 1.12786 0.91416 3.06591 2.99087 -1.14056 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00013 0.00171 0.00008 0.00163 -0.00007 0.00001 -0.00049 0.00015 -0.00004 -0.00003 0.00007 0.00049 0.00040 -0.00002 0.00005 -0.00010 0.00003 -0.00069 -0.00006 0.00008 0.00004 -0.00002 -0.00012 0.00003 -0.00003 0.00015 0.00002 -0.00005 -0.00017 -0.00094 -0.00050 0.00008 -0.00011 -0.00053 0.00051 0.00025 0.00014 0.00076 0.00460 0.00111 -0.00022 0.00026 -0.00597 0.00067 0.00030 0.00015 -0.00057 0.00103 0.00184 -0.00035 -0.00128 -0.00086 0.00018 -0.00015 0.00001 -0.00090 -0.00015 -0.00021 -0.00025 -0.00057 -0.00013 -0.00009 -0.00079 0.00046 0.00020 0.00005 0.00031 -0.00041 0.00030 -0.00024 -0.00010 0.00013 -0.00077 0.00089 0.00068 -0.00051 0.00030 0.00004 -0.00028 0.00038 -0.00056 -0.00013 -0.00010 0.00089 -0.00163 0.00140 -0.00046 -0.00298 0.00004 -0.00064 -0.00063 -0.00144 0.00026 0.00028 -0.00053 0.00007 0.00016 0.00057 0.00067 0.00126 0.00065 0.00143 0.00082 -0.00207 -0.00139 -0.00147 -0.00079 0.00138 0.00192 -0.00018 0.00087 0.00141 -0.00069 -0.00000 0.00059 -0.00076 -0.00017 0.00178 0.00123 0.00746 0.00691 0.00051 -0.00004 -0.00192 -0.00081 -0.00086 0.00024 -0.00444 -0.00333 -0.00228 -0.00230 -0.00149 -0.00151 0.00105 0.00017 0.00073 -0.00015 -0.00133 -0.00221 0.00003 -0.00013 0.00171 0.00008 0.00163 -0.00007 0.00001 -0.00049 0.00015 -0.00004 -0.00003 0.00007 0.00049 0.00040 -0.00002 0.00005 -0.00010 0.00003 -0.00069 -0.00006 0.00008 0.00004 -0.00002 -0.00012 0.00003 -0.00003 0.00015 0.00002 -0.00005 -0.00017 -0.00094 -0.00050 0.00008 -0.00011 -0.00053 0.00051 0.00025 0.00014 0.00076 0.00460 0.00111 -0.00024 0.00026 -0.00597 0.00067 0.00030 0.00015 -0.00057 0.00103 0.00184 -0.00036 -0.00128 -0.00086 0.00018 -0.00015 0.00001 -0.00090 -0.00015 -0.00021 -0.00025 -0.00057 -0.00013 -0.00010 -0.00079 0.00046 0.00020 0.00005 0.00031 -0.00041 0.00030 -0.00024 -0.00010 0.00014 -0.00077 0.00089 0.00068 -0.00051 0.00030 0.00004 -0.00028 0.00038 -0.00056 -0.00013 -0.00010 0.00090 -0.00163 0.00140 -0.00046 -0.00298 0.00004 -0.00064 -0.00063 -0.00144 0.00026 0.00028 -0.00053 0.00007 0.00017 0.00057 0.00067 0.00126 0.00065 0.00143 0.00082 -0.00207 -0.00139 -0.00147 -0.00079 0.00138 0.00192 -0.00018 0.00087 0.00141 -0.00069 -0.00000 0.00059 -0.00076 -0.00017 0.00178 0.00123 0.00746 0.00691 0.00051 -0.00004 -0.00192 -0.00082 -0.00087 0.00024 -0.00444 -0.00333 -0.00228 -0.00230 -0.00149 -0.00151 0.00105 0.00017 0.00073 -0.00015 -0.00133 -0.00221 1.85160 1.84870 3.33967 3.41608 3.47939 1.82393 1.86411 3.33719 3.26468 1.87012 1.85970 1.82484 3.41770 3.35711 1.82391 1.87061 3.27335 1.82339 3.44384 1.86133 3.38563 1.82384 3.36075 1.86564 1.82509 1.85625 1.85040 1.85784 1.82364 1.84032 1.78171 1.71685 1.82827 1.82934 1.79566 1.91499 1.75890 1.83830 1.73748 2.15486 1.72809 1.85798 1.77447 2.13970 1.91493 1.84048 1.73103 1.89118 2.07153 1.70551 1.85538 1.84948 2.07475 1.69938 1.90098 1.82126 1.85015 1.85489 1.81827 1.87441 2.01184 1.83985 3.04726 3.18783 2.98414 3.03220 3.15839 3.06347 2.97120 3.03388 3.09426 3.08559 3.06392 3.08167 3.35537 3.28299 3.22935 3.04811 3.14748 3.22200 3.13718 3.11782 3.28621 3.24626 -2.10700 2.16593 -0.31382 -0.31203 -2.32228 1.48115 -0.21631 -2.36153 1.68565 -1.98032 2.15765 -0.07837 2.08003 0.14767 0.20452 -1.72784 -0.40203 1.53972 -2.30288 -0.36113 1.54870 -0.50606 -0.33895 -2.39371 2.72403 -1.30012 0.94650 0.80794 3.06697 -0.96959 0.83823 -1.07731 -1.14911 -3.06465 2.20863 0.31554 -1.82292 2.56717 0.46981 -1.42328 0.72475 -1.19074 2.48786 0.57237 -1.73001 2.63769 -2.18019 -0.31247 -0.21353 1.65419 -1.02284 1.12803 0.91489 3.06576 2.98954 -1.14277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.011454 0.001497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.808597e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 602.1013372140 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) -0.0254757990 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979809 0.000000 0.978355 1.558208 0.000000 4.563937 5.003960 4.030287 0.000000 3.062094 3.602152 2.227024 2.280218 0.000000 3.243192 2.318577 3.375274 6.074804 4.868378 0.000000 4.527633 4.303517 4.294710 3.208625 3.866128 4.210061 0.000000 4.161920 3.807826 4.132766 3.820962 4.213085 3.662640 0.984123 0.000000 4.364943 3.621180 4.121127 6.281346 5.037640 1.727515 4.400563 4.177086 0.000000 5.166424 4.370629 4.974416 6.782832 5.779122 2.244888 4.525239 4.284796 0.965182 0.000000 4.280168 4.263666 4.022889 2.356469 3.336270 4.666091 0.965625 1.544263 4.992074 5.255362 0.000000 4.144289 3.547151 3.738989 5.407499 4.270351 2.145422 3.675001 3.630889 0.989863 1.554421 4.226024 0.000000 2.804852 3.235882 1.840354 3.197849 0.986436 4.333774 4.177416 4.434059 4.385232 5.202592 3.845556 3.689481 0.000000 3.461748 3.967363 2.502519 3.736252 1.563229 5.070788 5.072664 5.382000 4.981878 5.830421 4.718964 4.320967 0.964882 0.000000 3.895010 4.475975 3.386426 0.965216 1.766226 5.864602 3.640838 4.064002 6.236358 6.842595 2.784549 5.432122 2.739017 3.250996 0.000000 3.369653 3.904913 3.083581 1.551754 2.155087 5.387356 3.280326 3.494329 5.998293 6.579479 2.409945 5.279367 2.992125 3.679035 0.985003 0.000000 2.783576 1.807667 3.189858 6.038858 4.917792 0.989645 4.296826 3.603476 2.711124 3.184741 4.632113 3.010918 4.493262 5.274092 5.738550 5.129832 0.000000 3.373194 2.423015 3.895939 6.972572 5.784444 1.564550 5.206706 4.460164 3.191486 3.576071 5.560558 3.708654 5.310719 6.030615 6.631323 5.995145 0.965113 0.000000 2.749984 3.121754 3.016751 3.241993 3.368348 4.756057 3.465390 3.160544 5.831828 6.366899 2.837413 5.346573 3.872774 4.682777 2.765449 1.791556 4.208696 4.939899 0.000000 1.766370 2.192698 2.140551 3.592479 3.049847 4.059882 3.675628 3.308186 5.199205 5.825186 3.196525 4.793028 3.330179 4.135550 2.997628 2.153477 3.499839 4.211310 0.987314 0.000000 3.149838 3.234739 3.434950 3.476539 3.815911 4.430676 2.835831 2.376710 5.504629 5.914287 2.367410 5.042444 4.258754 5.153493 3.243558 2.294524 3.902931 4.652283 0.965780 1.542781 0.000000 4.182261 3.926614 3.531915 3.930061 3.115452 3.426604 2.789734 3.182970 2.720147 3.150343 3.136567 1.732231 2.794606 3.449877 4.116357 4.178164 4.017776 4.899167 4.762600 4.410923 4.546266 0.000000 4.125652 3.864201 3.609089 3.465294 3.157313 3.482659 1.808312 2.269109 3.132877 3.432743 2.232249 2.215142 3.100097 3.899142 3.751909 3.678959 3.909814 4.840720 4.168656 3.977831 3.823669 0.982299 0.000000 3.567064 3.504873 2.784420 3.501370 2.240975 3.558491 3.147073 3.506858 3.118607 3.759495 3.217683 2.215977 1.822762 2.483152 3.504610 3.641342 4.021826 4.910020 4.356790 3.922583 4.337846 0.979112 1.547625 0.000000 4.089981 3.485419 4.432911 5.281603 5.289410 3.141339 2.757732 1.776290 4.219115 4.262688 3.188999 4.071846 5.344175 6.300196 5.293386 4.526638 2.756348 3.357855 3.471864 3.438458 2.624559 4.321155 3.611194 4.594805 0.000000 3.441067 2.698572 3.839675 5.451808 5.036924 2.261616 3.182434 2.273045 3.571291 3.742514 3.581181 3.558237 4.932974 5.856619 5.333786 4.593697 1.778442 2.398865 3.512988 3.201568 2.851919 4.081273 3.556393 4.266765 0.983119 0.000000 4.176592 3.689263 4.665861 5.459727 5.591945 3.804357 3.311718 2.356239 5.062600 5.167441 3.522997 4.927465 5.740673 6.691573 5.393393 4.522676 3.210510 3.698573 3.184221 3.281774 2.335922 5.092000 4.355416 5.246639 0.965055 1.549995 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:.3408,-.2263,2.2337;-.5821,-.3584,1.9322;.629,.6166,1.8292;3.1649,.4026,-1.296;2.119,1.4824,.4185;-2.5376,.1083,.7773;.2739,-.5824,-2.2794;-.2598,-1.2268,-1.7613;-2.8918,1.5564,-.0955;-3.5303,1.3671,-.7942;1.1728,-.6789,-1.9403;-2.0313,1.7066,-.5613;1.373,1.9752,.8353;1.7553,2.7691,1.2284;3.2165,.322,-.3355;2.7389,-.5111,-.1163;-2.2083,-.7102,1.2256;-2.9156,-1.0001,1.8148;1.784,-1.8661,.5632;1.2354,-1.3334,1.1878;1.1569,-2.1731,-.1041;-.4639,1.9114,-1.2698;-.2227,1.0394,-1.6524;.1609,2.0279,-.525;-1.3535,-2.2973,-.8595;-1.6702,-1.7994,-.0732;-.9486,-3.1001,-.509; 0.8037927 0.6089666 0.5497991 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= 2.29D-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 -688.326563648937 -688.326563649 1 6.859490391046e+02 -2.830764495582e+03 8.544034390269e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.11D+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= 1.37D+00 1.30D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.40D-02 1.55D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.30D-05 5.04D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.67D-08 1.91D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.45D-11 6.91D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.32D-14 1.99D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 5.35D-17 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.400 1.051 100.631 -3.074 0.504 96.141 93.357 1.324 92.906 -1.845 0.597 89.778 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3620.500S Sat Oct 1 16:36:45 2022 -19.12967 -19.12921 -19.12505 -19.12490 -19.12233 -19.12195 -19.12135 -19.11269 -19.11197 -1.02769 -1.02301 -1.01570 -1.01419 -1.01006 -1.00642 -1.00159 -0.99272 -0.99158 -0.54398 -0.54272 -0.53483 -0.53202 -0.52984 -0.52695 -0.52578 -0.52210 -0.52168 -0.43428 -0.42900 -0.41912 -0.40906 -0.40150 -0.39672 -0.38850 -0.38170 -0.37186 -0.33101 -0.32905 -0.32665 -0.32362 -0.32231 -0.32082 -0.31925 -0.31420 -0.31345 -0.00078 0.03409 0.04062 0.05533 0.07084 0.08283 0.09254 0.10431 0.10673 0.11679 0.12705 0.13291 0.13707 0.14191 0.14965 0.15185 0.16262 0.16910 0.17399 0.17550 0.18688 0.18881 0.19011 0.19634 0.20493 0.21310 0.22518 0.22671 0.23129 0.23838 0.24256 0.24822 0.25370 0.25635 0.26495 0.26833 0.27310 0.28126 0.28737 0.29239 0.29370 0.29905 0.30175 0.30564 0.30685 0.34079 0.37226 0.40314 0.41961 0.44751 0.45900 0.46823 0.49179 0.50233 0.51336 0.52645 0.53647 0.54231 0.55146 0.55655 0.57557 0.58442 0.59385 0.60193 0.60845 0.61598 0.63237 0.63980 0.64483 0.65967 0.67537 0.68727 0.93056 0.94851 0.94989 0.96495 0.96962 0.98118 0.98654 0.99578 1.00702 1.01453 1.02979 1.04053 1.04438 1.05221 1.05811 1.06838 1.06963 1.08594 1.09286 1.09685 1.10056 1.11074 1.11176 1.11789 1.12237 1.13855 1.17567 1.23069 1.23197 1.24588 1.26544 1.28213 1.28960 1.29616 1.30642 1.31603 1.33065 1.33811 1.34928 1.36082 1.36510 1.38117 1.38537 1.40884 1.42075 1.42554 1.42861 1.45891 1.46828 1.47797 1.48399 1.52221 1.54955 1.57317 1.58774 1.59771 1.62145 1.63415 1.63635 1.66524 1.67738 1.69025 1.70170 1.72173 1.72297 1.74010 1.75698 1.78201 1.78962 1.80946 1.85393 1.85649 2.01982 2.02568 2.03980 2.05280 2.06267 2.08967 2.11533 2.23348 2.27170 2.30032 2.30517 2.31728 2.34821 2.36195 2.37940 2.38870 2.45592 2.45888 2.55695 2.56329 2.59333 2.59603 2.60889 2.64859 2.67659 2.69503 2.70978 2.72443 2.74153 2.75484 2.75956 2.79361 2.80040 2.80483 2.84299 2.85256 3.06735 3.06972 3.07448 3.08251 3.09838 3.10434 3.11278 3.12190 3.12664 3.13568 3.13740 3.14174 3.14853 3.15016 3.15344 3.16510 3.18292 3.21024 3.30079 3.30752 3.31335 3.32097 3.32258 3.33016 3.34470 3.35819 3.36229 3.68323 3.68347 3.70008 3.71969 3.72155 3.73157 3.73868 3.75132 3.75410 3.90230 3.90482 3.90817 3.91538 3.92413 3.93515 3.93560 3.94500 3.95967 4.99947 5.00282 5.00977 5.02622 5.03212 5.03447 5.04389 5.04591 5.07100 5.35447 5.38427 5.39861 5.41299 5.42965 5.43551 5.46457 5.47232 5.50244 5.64881 5.65439 5.66005 5.66345 5.67647 5.69012 5.70036 5.72693 5.77133 49.87600 49.89211 49.89674 49.91127 49.92481 49.92824 49.94327 49.94959 49.96370 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 -0.765915 0.390173 0.379861 0.310539 0.422500 0.434327 -0.697304 0.404183 -0.749670 0.315558 0.296507 0.423213 -0.765713 0.348582 -0.704206 0.389779 -0.770197 0.343481 -0.715138 0.399674 0.310339 -0.772336 0.389935 0.381301 -0.724384 0.415942 0.308967 -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 0.004120 0.003386 -0.010898 0.005369 -0.003888 0.007611 -0.005125 -0.001100 0.000525 -0.00000 -6.76741047e-01 -6.96763047e-01 -7.51370618e-02 1.00400287e+02 1.05126802e+00 1.00631128e+02 -3.07443441e+00 5.04433178e-01 9.61410424e+01 -7.4879 -0.0012 -0.0008 0.0004 18.8343 24.2381 44.2607 49.7938 54.6689 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 43.4608 49.5650 54.3082 56.6917 72.0145 78.5169 79.6291 99.6010 127.8822 151.9186 179.3256 185.0653 194.0452 201.4085 210.5495 213.1631 232.5356 233.9473 242.9268 256.8453 265.8787 278.9155 289.7010 303.4740 337.5661 398.6356 425.2308 426.8118 459.1254 466.1271 476.2069 500.0787 520.1658 544.7420 581.2449 596.4777 626.3999 640.3083 666.1755 686.1767 702.6961 716.1862 740.8230 794.8298 810.2962 822.1034 862.1951 894.3368 1608.8530 1614.7024 1625.2674 1633.4572 1639.8474 1643.4051 1646.9681 1661.7286 1670.7644 3250.6689 3316.5442 3319.5600 3356.4021 3387.8320 3413.9478 3441.1382 3465.0833 3502.5131 3516.8227 3549.3619 3827.0760 3829.3960 3830.9403 3831.3837 3833.8551 3841.3032 3850.5803 5.4967 5.9292 6.2231 6.0604 7.2491 6.8365 6.6766 7.1061 6.7138 5.3336 5.9847 3.0101 4.9867 4.8309 4.8140 6.3896 5.1679 4.8484 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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:-.1201,.0053,-2.3044;-.0908,.8961,-1.8973;-.8159,-.4809,-1.8179;.3796,-3.2698,.8346;-1.1516,-2.2582,-.5186;-.6591,2.584,-.4129;1.0317,-.376,2.0577;1.4737,.3251,1.527;-1.9635,2.557,.7194;-1.7597,3.1359,1.4643;1.2133,-1.1961,1.5813;-1.8817,1.6363,1.0737;-1.8288,-1.576,-.7402;-2.606,-2.054,-1.0541;.2923,-3.1956,-.1238;.9807,-2.5477,-.4003;.1078,2.4683,-1.0276;.1643,3.28,-1.5467;2.0121,-1.2833,-1.1399;1.2914,-.7775,-1.5867;2.3263,-.6897,-.4459;-1.6911,-.0118,1.5716;-.7364,-.1262,1.7729;-1.835,-.5585,.7722;2.1661,1.6965,.6353;1.4883,2.001,-.0085;2.948,1.4929,.1076; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1201,.0053,-2.3044;-.0908,.8961,-1.8973;-.8159,-.4809,-1.8179;.3796,-3.2698,.8346;-1.1516,-2.2582,-.5186;-.6591,2.584,-.4129;1.0317,-.376,2.0577;1.4737,.3251,1.527;-1.9635,2.557,.7194;-1.7597,3.1359,1.4643;1.2133,-1.1961,1.5813;-1.8817,1.6363,1.0737;-1.8288,-1.576,-.7402;-2.606,-2.054,-1.0541;.2923,-3.1956,-.1238;.9807,-2.5477,-.4003;.1078,2.4683,-1.0276;.1643,3.28,-1.5467;2.0121,-1.2833,-1.1399;1.2914,-.7775,-1.5867;2.3263,-.6897,-.4459;-1.6911,-.0118,1.5716;-.7364,-.1262,1.7729;-1.835,-.5585,.7722;2.1661,1.6965,.6353;1.4883,2.001,-.0085;2.948,1.4929,.1076; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF214 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 602.1013372140 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) -0.0254757990 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979809 0.000000 0.978355 1.558208 0.000000 4.563937 5.003960 4.030287 0.000000 3.062094 3.602152 2.227024 2.280218 0.000000 3.243192 2.318577 3.375274 6.074804 4.868378 0.000000 4.527633 4.303517 4.294710 3.208625 3.866128 4.210061 0.000000 4.161920 3.807826 4.132766 3.820962 4.213085 3.662640 0.984123 0.000000 4.364943 3.621180 4.121127 6.281346 5.037640 1.727515 4.400563 4.177086 0.000000 5.166424 4.370629 4.974416 6.782832 5.779122 2.244888 4.525239 4.284796 0.965182 0.000000 4.280168 4.263666 4.022889 2.356469 3.336270 4.666091 0.965625 1.544263 4.992074 5.255362 0.000000 4.144289 3.547151 3.738989 5.407499 4.270351 2.145422 3.675001 3.630889 0.989863 1.554421 4.226024 0.000000 2.804852 3.235882 1.840354 3.197849 0.986436 4.333774 4.177416 4.434059 4.385232 5.202592 3.845556 3.689481 0.000000 3.461748 3.967363 2.502519 3.736252 1.563229 5.070788 5.072664 5.382000 4.981878 5.830421 4.718964 4.320967 0.964882 0.000000 3.895010 4.475975 3.386426 0.965216 1.766226 5.864602 3.640838 4.064002 6.236358 6.842595 2.784549 5.432122 2.739017 3.250996 0.000000 3.369653 3.904913 3.083581 1.551754 2.155087 5.387356 3.280326 3.494329 5.998293 6.579479 2.409945 5.279367 2.992125 3.679035 0.985003 0.000000 2.783576 1.807667 3.189858 6.038858 4.917792 0.989645 4.296826 3.603476 2.711124 3.184741 4.632113 3.010918 4.493262 5.274092 5.738550 5.129832 0.000000 3.373194 2.423015 3.895939 6.972572 5.784444 1.564550 5.206706 4.460164 3.191486 3.576071 5.560558 3.708654 5.310719 6.030615 6.631323 5.995145 0.965113 0.000000 2.749984 3.121754 3.016751 3.241993 3.368348 4.756057 3.465390 3.160544 5.831828 6.366899 2.837413 5.346573 3.872774 4.682777 2.765449 1.791556 4.208696 4.939899 0.000000 1.766370 2.192698 2.140551 3.592479 3.049847 4.059882 3.675628 3.308186 5.199205 5.825186 3.196525 4.793028 3.330179 4.135550 2.997628 2.153477 3.499839 4.211310 0.987314 0.000000 3.149838 3.234739 3.434950 3.476539 3.815911 4.430676 2.835831 2.376710 5.504629 5.914287 2.367410 5.042444 4.258754 5.153493 3.243558 2.294524 3.902931 4.652283 0.965780 1.542781 0.000000 4.182261 3.926614 3.531915 3.930061 3.115452 3.426604 2.789734 3.182970 2.720147 3.150343 3.136567 1.732231 2.794606 3.449877 4.116357 4.178164 4.017776 4.899167 4.762600 4.410923 4.546266 0.000000 4.125652 3.864201 3.609089 3.465294 3.157313 3.482659 1.808312 2.269109 3.132877 3.432743 2.232249 2.215142 3.100097 3.899142 3.751909 3.678959 3.909814 4.840720 4.168656 3.977831 3.823669 0.982299 0.000000 3.567064 3.504873 2.784420 3.501370 2.240975 3.558491 3.147073 3.506858 3.118607 3.759495 3.217683 2.215977 1.822762 2.483152 3.504610 3.641342 4.021826 4.910020 4.356790 3.922583 4.337846 0.979112 1.547625 0.000000 4.089981 3.485419 4.432911 5.281603 5.289410 3.141339 2.757732 1.776290 4.219115 4.262688 3.188999 4.071846 5.344175 6.300196 5.293386 4.526638 2.756348 3.357855 3.471864 3.438458 2.624559 4.321155 3.611194 4.594805 0.000000 3.441067 2.698572 3.839675 5.451808 5.036924 2.261616 3.182434 2.273045 3.571291 3.742514 3.581181 3.558237 4.932974 5.856619 5.333786 4.593697 1.778442 2.398865 3.512988 3.201568 2.851919 4.081273 3.556393 4.266765 0.983119 0.000000 4.176592 3.689263 4.665861 5.459727 5.591945 3.804357 3.311718 2.356239 5.062600 5.167441 3.522997 4.927465 5.740673 6.691573 5.393393 4.522676 3.210510 3.698573 3.184221 3.281774 2.335922 5.092000 4.355416 5.246639 0.965055 1.549995 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:.3408,-.2263,2.2337;-.5821,-.3584,1.9322;.629,.6166,1.8292;3.1649,.4026,-1.296;2.119,1.4824,.4185;-2.5376,.1083,.7773;.2739,-.5824,-2.2794;-.2598,-1.2268,-1.7613;-2.8918,1.5564,-.0955;-3.5303,1.3671,-.7942;1.1728,-.6789,-1.9403;-2.0313,1.7066,-.5613;1.373,1.9752,.8353;1.7553,2.7691,1.2284;3.2165,.322,-.3355;2.7389,-.5111,-.1163;-2.2083,-.7102,1.2256;-2.9156,-1.0001,1.8148;1.784,-1.8661,.5632;1.2354,-1.3334,1.1878;1.1569,-2.1731,-.1041;-.4639,1.9114,-1.2698;-.2227,1.0394,-1.6524;.1609,2.0279,-.525;-1.3535,-2.2973,-.8595;-1.6702,-1.7994,-.0732;-.9486,-3.1001,-.509; 0.8037927 0.6089666 0.5497991 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= 2.29D-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 -688.326563648947 -688.326563649 1 6.859490478935e+02 -2.830764498431e+03 8.544034330870e+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. PT66.700S Sat Oct 1 16:36:54 2022 -19.12967 -19.12921 -19.12505 -19.12490 -19.12233 -19.12195 -19.12135 -19.11269 -19.11197 -1.02769 -1.02301 -1.01570 -1.01419 -1.01006 -1.00642 -1.00159 -0.99272 -0.99158 -0.54398 -0.54272 -0.53483 -0.53202 -0.52984 -0.52695 -0.52578 -0.52210 -0.52168 -0.43428 -0.42900 -0.41912 -0.40906 -0.40150 -0.39672 -0.38850 -0.38170 -0.37186 -0.33101 -0.32905 -0.32665 -0.32362 -0.32231 -0.32082 -0.31925 -0.31420 -0.31345 -0.00078 0.03409 0.04062 0.05533 0.07084 0.08283 0.09254 0.10431 0.10673 0.11679 0.12705 0.13291 0.13707 0.14191 0.14965 0.15185 0.16262 0.16910 0.17399 0.17550 0.18688 0.18881 0.19011 0.19634 0.20493 0.21310 0.22518 0.22671 0.23129 0.23838 0.24256 0.24822 0.25370 0.25635 0.26495 0.26833 0.27310 0.28126 0.28737 0.29239 0.29370 0.29905 0.30175 0.30564 0.30685 0.34079 0.37226 0.40314 0.41961 0.44751 0.45900 0.46823 0.49179 0.50233 0.51336 0.52645 0.53647 0.54231 0.55146 0.55655 0.57557 0.58442 0.59385 0.60193 0.60845 0.61598 0.63237 0.63980 0.64483 0.65967 0.67537 0.68727 0.93056 0.94851 0.94989 0.96495 0.96962 0.98118 0.98654 0.99578 1.00702 1.01453 1.02979 1.04053 1.04438 1.05221 1.05811 1.06838 1.06963 1.08594 1.09286 1.09685 1.10056 1.11074 1.11176 1.11789 1.12237 1.13855 1.17567 1.23069 1.23197 1.24588 1.26544 1.28213 1.28960 1.29616 1.30642 1.31603 1.33065 1.33811 1.34928 1.36082 1.36510 1.38117 1.38537 1.40884 1.42075 1.42554 1.42861 1.45891 1.46828 1.47797 1.48399 1.52221 1.54955 1.57317 1.58774 1.59771 1.62145 1.63415 1.63635 1.66524 1.67738 1.69025 1.70170 1.72173 1.72297 1.74010 1.75698 1.78201 1.78962 1.80946 1.85393 1.85649 2.01982 2.02568 2.03980 2.05280 2.06267 2.08967 2.11533 2.23348 2.27170 2.30032 2.30517 2.31728 2.34821 2.36195 2.37940 2.38870 2.45592 2.45888 2.55695 2.56329 2.59333 2.59603 2.60889 2.64859 2.67659 2.69503 2.70978 2.72443 2.74153 2.75484 2.75956 2.79361 2.80040 2.80483 2.84299 2.85256 3.06735 3.06972 3.07448 3.08251 3.09838 3.10434 3.11278 3.12190 3.12664 3.13568 3.13740 3.14174 3.14853 3.15016 3.15344 3.16510 3.18291 3.21024 3.30079 3.30752 3.31335 3.32097 3.32258 3.33016 3.34470 3.35819 3.36229 3.68323 3.68347 3.70008 3.71969 3.72155 3.73157 3.73868 3.75132 3.75410 3.90230 3.90482 3.90817 3.91538 3.92413 3.93515 3.93560 3.94500 3.95967 4.99947 5.00282 5.00977 5.02622 5.03212 5.03447 5.04389 5.04591 5.07100 5.35447 5.38427 5.39861 5.41299 5.42965 5.43551 5.46457 5.47232 5.50244 5.64881 5.65439 5.66005 5.66345 5.67647 5.69012 5.70036 5.72693 5.77133 49.87600 49.89211 49.89674 49.91127 49.92481 49.92824 49.94327 49.94959 49.96370 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 -0.765915 0.390174 0.379861 0.310539 0.422500 0.434327 -0.697304 0.404183 -0.749670 0.315558 0.296507 0.423213 -0.765713 0.348582 -0.704206 0.389779 -0.770197 0.343481 -0.715138 0.399674 0.310339 -0.772336 0.389935 0.381301 -0.724384 0.415942 0.308967 -0.00000 -1.7201 -1.7710 -0.1910 2.4762 -57.7543 -59.2432 -75.3372 12.9104 -11.6294 4.1227 6.3572 4.8684 -11.2256 12.9104 -11.6294 4.1227 -82.5852 -19.5908 8.1843 19.4839 11.3437 -14.2333 -3.3803 8.2034 19.5961 31.9476 -1327.9854 -775.2957 -844.4096 65.3378 -58.1656 124.3954 74.0796 -57.5897 -2.2750 -401.1943 -246.5550 -276.1121 -38.2105 -12.0420 24.2702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF214 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3265636 RMSD=2.108e-09 Dipole=0.5764297,0.7829947,0.0612475 Quadrupole=1.760482,9.8385508,-11.5990329,6.9159216,3.4447658,-7.2054054 PG=C01 [X(H18O9)] 0 -0.1200734538 0.0052838357 -2.3043738167 0 -0.0908275243 0.8960572732 -1.8973207905 0 -0.8158653129 -0.480903349 -1.8178823947 0 0.3796176655 -3.2698403354 0.8346373317 0 -1.1516241816 -2.2582056946 -0.5186137496 0 -0.6591224911 2.5840425239 -0.4128863465 0 1.0317435172 -0.3760175123 2.0576658479 0 1.4737052411 0.3250730334 1.5269680598 0 -1.9635245073 2.5569698753 0.7194173793 0 -1.7596594032 3.1359267906 1.4642827691 0 1.2133195125 -1.1961086185 1.5813122028 0 -1.8816720379 1.6363238548 1.0737331971 0 -1.8288358109 -1.5760361093 -0.7401634729 0 -2.6060108435 -2.0539923698 -1.0540960382 0 0.29227491 -3.195646282 -0.1237512361 0 0.9806558698 -2.5476800839 -0.4003434995 0 0.1077517828 2.4682684495 -1.0276205691 0 0.1643187159 3.2799512032 -1.546672575 0 2.0121056629 -1.2832562008 -1.1399482433 0 1.2913919303 -0.7775393367 -1.5867275003 0 2.3262552378 -0.6896893866 -0.4458887344 0 -1.6910686597 -0.0118415598 1.5715756266 0 -0.7364393857 -0.1262086854 1.7728569892 0 -1.8350022001 -0.5585408087 0.7721614735 0 2.1660506666 1.6964695713 0.6352636813 0 1.4883133377 2.0010337629 -0.0085037639 0 2.9480259275 1.4928651407 0.1076360787 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1201,.0053,-2.3044;-.0908,.8961,-1.8973;-.8159,-.4809,-1.8179;.3796,-3.2698,.8346;-1.1516,-2.2582,-.5186;-.6591,2.584,-.4129;1.0317,-.376,2.0577;1.4737,.3251,1.527;-1.9635,2.557,.7194;-1.7597,3.1359,1.4643;1.2133,-1.1961,1.5813;-1.8817,1.6363,1.0737;-1.8288,-1.576,-.7402;-2.606,-2.054,-1.0541;.2923,-3.1956,-.1238;.9807,-2.5477,-.4003;.1078,2.4683,-1.0276;.1643,3.28,-1.5467;2.0121,-1.2833,-1.1399;1.2914,-.7775,-1.5867;2.3263,-.6897,-.4459;-1.6911,-.0118,1.5716;-.7364,-.1262,1.7729;-1.835,-.5585,.7722;2.1661,1.6965,.6353;1.4883,2.001,-.0085;2.948,1.4929,.1076; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF214 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 602.1013372140 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) -0.0254757990 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979809 0.000000 0.978355 1.558208 0.000000 4.563937 5.003960 4.030287 0.000000 3.062094 3.602152 2.227024 2.280218 0.000000 3.243192 2.318577 3.375274 6.074804 4.868378 0.000000 4.527633 4.303517 4.294710 3.208625 3.866128 4.210061 0.000000 4.161920 3.807826 4.132766 3.820962 4.213085 3.662640 0.984123 0.000000 4.364943 3.621180 4.121127 6.281346 5.037640 1.727515 4.400563 4.177086 0.000000 5.166424 4.370629 4.974416 6.782832 5.779122 2.244888 4.525239 4.284796 0.965182 0.000000 4.280168 4.263666 4.022889 2.356469 3.336270 4.666091 0.965625 1.544263 4.992074 5.255362 0.000000 4.144289 3.547151 3.738989 5.407499 4.270351 2.145422 3.675001 3.630889 0.989863 1.554421 4.226024 0.000000 2.804852 3.235882 1.840354 3.197849 0.986436 4.333774 4.177416 4.434059 4.385232 5.202592 3.845556 3.689481 0.000000 3.461748 3.967363 2.502519 3.736252 1.563229 5.070788 5.072664 5.382000 4.981878 5.830421 4.718964 4.320967 0.964882 0.000000 3.895010 4.475975 3.386426 0.965216 1.766226 5.864602 3.640838 4.064002 6.236358 6.842595 2.784549 5.432122 2.739017 3.250996 0.000000 3.369653 3.904913 3.083581 1.551754 2.155087 5.387356 3.280326 3.494329 5.998293 6.579479 2.409945 5.279367 2.992125 3.679035 0.985003 0.000000 2.783576 1.807667 3.189858 6.038858 4.917792 0.989645 4.296826 3.603476 2.711124 3.184741 4.632113 3.010918 4.493262 5.274092 5.738550 5.129832 0.000000 3.373194 2.423015 3.895939 6.972572 5.784444 1.564550 5.206706 4.460164 3.191486 3.576071 5.560558 3.708654 5.310719 6.030615 6.631323 5.995145 0.965113 0.000000 2.749984 3.121754 3.016751 3.241993 3.368348 4.756057 3.465390 3.160544 5.831828 6.366899 2.837413 5.346573 3.872774 4.682777 2.765449 1.791556 4.208696 4.939899 0.000000 1.766370 2.192698 2.140551 3.592479 3.049847 4.059882 3.675628 3.308186 5.199205 5.825186 3.196525 4.793028 3.330179 4.135550 2.997628 2.153477 3.499839 4.211310 0.987314 0.000000 3.149838 3.234739 3.434950 3.476539 3.815911 4.430676 2.835831 2.376710 5.504629 5.914287 2.367410 5.042444 4.258754 5.153493 3.243558 2.294524 3.902931 4.652283 0.965780 1.542781 0.000000 4.182261 3.926614 3.531915 3.930061 3.115452 3.426604 2.789734 3.182970 2.720147 3.150343 3.136567 1.732231 2.794606 3.449877 4.116357 4.178164 4.017776 4.899167 4.762600 4.410923 4.546266 0.000000 4.125652 3.864201 3.609089 3.465294 3.157313 3.482659 1.808312 2.269109 3.132877 3.432743 2.232249 2.215142 3.100097 3.899142 3.751909 3.678959 3.909814 4.840720 4.168656 3.977831 3.823669 0.982299 0.000000 3.567064 3.504873 2.784420 3.501370 2.240975 3.558491 3.147073 3.506858 3.118607 3.759495 3.217683 2.215977 1.822762 2.483152 3.504610 3.641342 4.021826 4.910020 4.356790 3.922583 4.337846 0.979112 1.547625 0.000000 4.089981 3.485419 4.432911 5.281603 5.289410 3.141339 2.757732 1.776290 4.219115 4.262688 3.188999 4.071846 5.344175 6.300196 5.293386 4.526638 2.756348 3.357855 3.471864 3.438458 2.624559 4.321155 3.611194 4.594805 0.000000 3.441067 2.698572 3.839675 5.451808 5.036924 2.261616 3.182434 2.273045 3.571291 3.742514 3.581181 3.558237 4.932974 5.856619 5.333786 4.593697 1.778442 2.398865 3.512988 3.201568 2.851919 4.081273 3.556393 4.266765 0.983119 0.000000 4.176592 3.689263 4.665861 5.459727 5.591945 3.804357 3.311718 2.356239 5.062600 5.167441 3.522997 4.927465 5.740673 6.691573 5.393393 4.522676 3.210510 3.698573 3.184221 3.281774 2.335922 5.092000 4.355416 5.246639 0.965055 1.549995 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:.3408,-.2263,2.2337;-.5821,-.3584,1.9322;.629,.6166,1.8292;3.1649,.4026,-1.296;2.119,1.4824,.4185;-2.5376,.1083,.7773;.2739,-.5824,-2.2794;-.2598,-1.2268,-1.7613;-2.8918,1.5564,-.0955;-3.5303,1.3671,-.7942;1.1728,-.6789,-1.9403;-2.0313,1.7066,-.5613;1.373,1.9752,.8353;1.7553,2.7691,1.2284;3.2165,.322,-.3355;2.7389,-.5111,-.1163;-2.2083,-.7102,1.2256;-2.9156,-1.0001,1.8148;1.784,-1.8661,.5632;1.2354,-1.3334,1.1878;1.1569,-2.1731,-.1041;-.4639,1.9114,-1.2698;-.2227,1.0394,-1.6524;.1609,2.0279,-.525;-1.3535,-2.2973,-.8595;-1.6702,-1.7994,-.0732;-.9486,-3.1001,-.509; 0.8037927 0.6089666 0.5497991 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= 2.29D-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 -688.326563648947 -688.326563649 1 6.859490478935e+02 -2.830764498431e+03 8.544034330870e+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 7.6446 162.18 0.0101 0.000 43 46 -0.19869 45 46 0.64948 -688.045629177 2 Singlet-A 7.6723 161.60 0.0312 0.000 41 46 0.11993 42 46 0.11404 43 46 0.20974 44 46 0.63684 3 Singlet-A 7.7355 160.28 0.0549 0.000 41 46 0.12341 43 46 0.60578 44 46 -0.20682 45 46 0.22103 4 Singlet-A 7.7875 159.21 0.0229 0.000 40 46 -0.12166 42 46 0.65465 44 46 -0.13056 5 Singlet-A 7.8376 158.19 0.0814 0.000 40 46 0.38914 40 48 -0.10216 41 46 0.52403 43 46 -0.12688 6 Singlet-A 7.9315 156.32 0.0568 0.000 39 46 0.60807 39 47 -0.14783 40 46 -0.21411 41 46 0.16342 7 Singlet-A 7.9439 156.07 0.0455 0.000 39 46 0.27560 40 46 0.47930 40 47 0.10000 41 46 -0.34159 8 Singlet-A 8.0894 153.27 0.1326 0.000 38 46 0.66557 38 48 0.12047 9 Singlet-A 8.1347 152.41 0.1271 0.000 37 46 0.66591 37 47 0.15712 10 Singlet-A 8.6880 142.71 0.0114 0.000 41 46 -0.11149 44 47 -0.31781 44 48 -0.12194 45 47 0.53580 45 48 0.11889 11 Singlet-A 8.7314 142.00 0.0021 0.000 44 47 0.56210 45 47 0.38149 12 Singlet-A 8.8115 140.71 0.0116 0.000 40 47 -0.10387 41 47 0.26596 42 47 0.10149 43 47 0.55117 44 48 -0.12844 45 48 0.17659 13 Singlet-A 8.8418 140.22 0.0206 0.000 40 47 -0.20742 41 46 -0.11207 41 47 0.41423 41 48 0.11731 42 47 -0.22480 43 47 -0.27625 44 47 0.17742 45 47 -0.16942 14 Singlet-A 8.8496 140.10 0.0127 0.000 41 47 -0.16077 44 48 0.15856 45 48 0.62195 15 Singlet-A 8.8593 139.95 0.0063 0.000 43 47 0.15703 44 48 0.60593 16 Singlet-A 8.8892 139.48 0.0133 0.000 39 46 0.11343 39 47 0.17548 40 47 -0.18930 42 46 0.10251 42 47 0.52812 42 48 -0.11363 43 47 -0.17104 44 48 0.11955 17 Singlet-A 8.9212 138.98 0.0064 0.000 37 47 -0.11039 40 46 -0.13547 40 47 0.36931 40 48 -0.12705 41 47 0.30893 41 48 -0.21246 42 47 0.15782 43 48 0.24626 18 Singlet-A 8.9744 138.15 0.0313 0.000 37 46 -0.11645 37 47 0.21419 40 47 -0.28780 40 48 -0.30997 41 47 -0.12791 41 48 -0.14956 43 48 0.39249 19 Singlet-A 9.0075 137.65 0.0031 0.000 37 47 0.10573 38 48 -0.10983 40 48 -0.11081 41 48 -0.10867 42 48 0.54843 43 48 -0.29505 20 Singlet-A 9.0247 137.38 0.0243 0.000 37 47 0.11783 38 47 -0.12657 38 48 0.25730 38 49 0.12032 39 47 0.33366 39 48 -0.15256 40 48 -0.27042 41 48 -0.11061 42 47 -0.14052 42 48 -0.12278 43 48 -0.18775 44 48 -0.12465 PT3082.100S Sat Oct 1 16:43:24 2022 -19.12967 -19.12921 -19.12505 -19.12490 -19.12233 -19.12195 -19.12135 -19.11269 -19.11197 -1.02769 -1.02301 -1.01570 -1.01419 -1.01006 -1.00642 -1.00159 -0.99272 -0.99158 -0.54398 -0.54272 -0.53483 -0.53202 -0.52984 -0.52695 -0.52578 -0.52210 -0.52168 -0.43428 -0.42900 -0.41912 -0.40906 -0.40150 -0.39672 -0.38850 -0.38170 -0.37186 -0.33101 -0.32905 -0.32665 -0.32362 -0.32231 -0.32082 -0.31925 -0.31420 -0.31345 -0.00078 0.03409 0.04062 0.05533 0.07084 0.08283 0.09254 0.10431 0.10673 0.11679 0.12705 0.13291 0.13707 0.14191 0.14965 0.15185 0.16262 0.16910 0.17399 0.17550 0.18688 0.18881 0.19011 0.19634 0.20493 0.21310 0.22518 0.22671 0.23129 0.23838 0.24256 0.24822 0.25370 0.25635 0.26495 0.26833 0.27310 0.28126 0.28737 0.29239 0.29370 0.29905 0.30175 0.30564 0.30685 0.34079 0.37226 0.40314 0.41961 0.44751 0.45900 0.46823 0.49179 0.50233 0.51336 0.52645 0.53647 0.54231 0.55146 0.55655 0.57557 0.58442 0.59385 0.60193 0.60845 0.61598 0.63237 0.63980 0.64483 0.65967 0.67537 0.68727 0.93056 0.94851 0.94989 0.96495 0.96962 0.98118 0.98654 0.99578 1.00702 1.01453 1.02979 1.04053 1.04438 1.05221 1.05811 1.06838 1.06963 1.08594 1.09286 1.09685 1.10056 1.11074 1.11176 1.11789 1.12237 1.13855 1.17567 1.23069 1.23197 1.24588 1.26544 1.28213 1.28960 1.29616 1.30642 1.31603 1.33065 1.33811 1.34928 1.36082 1.36510 1.38117 1.38537 1.40884 1.42075 1.42554 1.42861 1.45891 1.46828 1.47797 1.48399 1.52221 1.54955 1.57317 1.58774 1.59771 1.62145 1.63415 1.63635 1.66524 1.67738 1.69025 1.70170 1.72173 1.72297 1.74010 1.75698 1.78201 1.78962 1.80946 1.85393 1.85649 2.01982 2.02568 2.03980 2.05280 2.06267 2.08967 2.11533 2.23348 2.27170 2.30032 2.30517 2.31728 2.34821 2.36195 2.37940 2.38870 2.45592 2.45888 2.55695 2.56329 2.59333 2.59603 2.60889 2.64859 2.67659 2.69503 2.70978 2.72443 2.74153 2.75484 2.75956 2.79361 2.80040 2.80483 2.84299 2.85256 3.06735 3.06972 3.07448 3.08251 3.09838 3.10434 3.11278 3.12190 3.12664 3.13568 3.13740 3.14174 3.14853 3.15016 3.15344 3.16510 3.18291 3.21024 3.30079 3.30752 3.31335 3.32097 3.32258 3.33016 3.34470 3.35819 3.36229 3.68323 3.68347 3.70008 3.71969 3.72155 3.73157 3.73868 3.75132 3.75410 3.90230 3.90482 3.90817 3.91538 3.92413 3.93515 3.93560 3.94500 3.95967 4.99947 5.00282 5.00977 5.02622 5.03212 5.03447 5.04389 5.04591 5.07100 5.35447 5.38427 5.39861 5.41299 5.42965 5.43551 5.46457 5.47232 5.50244 5.64881 5.65439 5.66005 5.66345 5.67647 5.69012 5.70036 5.72693 5.77133 49.87600 49.89211 49.89674 49.91127 49.92481 49.92824 49.94327 49.94959 49.96370 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 -0.765915 0.390174 0.379861 0.310539 0.422500 0.434327 -0.697304 0.404183 -0.749670 0.315558 0.296507 0.423213 -0.765713 0.348582 -0.704206 0.389779 -0.770197 0.343481 -0.715138 0.399674 0.310339 -0.772336 0.389935 0.381301 -0.724384 0.415942 0.308967 -0.00000 -1.7201 -1.7710 -0.1910 2.4762 -57.7543 -59.2432 -75.3372 12.9104 -11.6294 4.1227 6.3572 4.8684 -11.2256 12.9104 -11.6294 4.1227 -82.5852 -19.5908 8.1843 19.4839 11.3437 -14.2333 -3.3803 8.2034 19.5961 31.9476 -1327.9854 -775.2957 -844.4096 65.3378 -58.1656 124.3954 74.0796 -57.5897 -2.2750 -401.1943 -246.5550 -276.1121 -38.2105 -12.0420 24.2702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF214 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3265636 RMSD=2.108e-09 PG=C01 [X(H18O9)] 0 -0.1200734538 0.0052838357 -2.3043738167 0 -0.0908275243 0.8960572732 -1.8973207905 0 -0.8158653129 -0.480903349 -1.8178823947 0 0.3796176655 -3.2698403354 0.8346373317 0 -1.1516241816 -2.2582056946 -0.5186137496 0 -0.6591224911 2.5840425239 -0.4128863465 0 1.0317435172 -0.3760175123 2.0576658479 0 1.4737052411 0.3250730334 1.5269680598 0 -1.9635245073 2.5569698753 0.7194173793 0 -1.7596594032 3.1359267906 1.4642827691 0 1.2133195125 -1.1961086185 1.5813122028 0 -1.8816720379 1.6363238548 1.0737331971 0 -1.8288358109 -1.5760361093 -0.7401634729 0 -2.6060108435 -2.0539923698 -1.0540960382 0 0.29227491 -3.195646282 -0.1237512361 0 0.9806558698 -2.5476800839 -0.4003434995 0 0.1077517828 2.4682684495 -1.0276205691 0 0.1643187159 3.2799512032 -1.546672575 0 2.0121056629 -1.2832562008 -1.1399482433 0 1.2913919303 -0.7775393367 -1.5867275003 0 2.3262552378 -0.6896893866 -0.4458887344 0 -1.6910686597 -0.0118415598 1.5715756266 0 -0.7364393857 -0.1262086854 1.7728569892 0 -1.8350022001 -0.5585408087 0.7721614735 0 2.1660506666 1.6964695713 0.6352636813 0 1.4883133377 2.0010337629 -0.0085037639 0 2.9480259275 1.4928651407 0.1076360787 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1201,.0053,-2.3044;-.0908,.8961,-1.8973;-.8159,-.4809,-1.8179;.3796,-3.2698,.8346;-1.1516,-2.2582,-.5186;-.6591,2.584,-.4129;1.0317,-.376,2.0577;1.4737,.3251,1.527;-1.9635,2.557,.7194;-1.7597,3.1359,1.4643;1.2133,-1.1961,1.5813;-1.8817,1.6363,1.0737;-1.8288,-1.576,-.7402;-2.606,-2.054,-1.0541;.2923,-3.1956,-.1238;.9807,-2.5477,-.4003;.1078,2.4683,-1.0276;.1643,3.28,-1.5467;2.0121,-1.2833,-1.1399;1.2914,-.7775,-1.5867;2.3263,-.6897,-.4459;-1.6911,-.0118,1.5716;-.7364,-.1262,1.7729;-1.835,-.5585,.7722;2.1661,1.6965,.6353;1.4883,2.001,-.0085;2.948,1.4929,.1076; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF214 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 602.1013372140 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) -0.0254757990 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979809 0.000000 0.978355 1.558208 0.000000 4.563937 5.003960 4.030287 0.000000 3.062094 3.602152 2.227024 2.280218 0.000000 3.243192 2.318577 3.375274 6.074804 4.868378 0.000000 4.527633 4.303517 4.294710 3.208625 3.866128 4.210061 0.000000 4.161920 3.807826 4.132766 3.820962 4.213085 3.662640 0.984123 0.000000 4.364943 3.621180 4.121127 6.281346 5.037640 1.727515 4.400563 4.177086 0.000000 5.166424 4.370629 4.974416 6.782832 5.779122 2.244888 4.525239 4.284796 0.965182 0.000000 4.280168 4.263666 4.022889 2.356469 3.336270 4.666091 0.965625 1.544263 4.992074 5.255362 0.000000 4.144289 3.547151 3.738989 5.407499 4.270351 2.145422 3.675001 3.630889 0.989863 1.554421 4.226024 0.000000 2.804852 3.235882 1.840354 3.197849 0.986436 4.333774 4.177416 4.434059 4.385232 5.202592 3.845556 3.689481 0.000000 3.461748 3.967363 2.502519 3.736252 1.563229 5.070788 5.072664 5.382000 4.981878 5.830421 4.718964 4.320967 0.964882 0.000000 3.895010 4.475975 3.386426 0.965216 1.766226 5.864602 3.640838 4.064002 6.236358 6.842595 2.784549 5.432122 2.739017 3.250996 0.000000 3.369653 3.904913 3.083581 1.551754 2.155087 5.387356 3.280326 3.494329 5.998293 6.579479 2.409945 5.279367 2.992125 3.679035 0.985003 0.000000 2.783576 1.807667 3.189858 6.038858 4.917792 0.989645 4.296826 3.603476 2.711124 3.184741 4.632113 3.010918 4.493262 5.274092 5.738550 5.129832 0.000000 3.373194 2.423015 3.895939 6.972572 5.784444 1.564550 5.206706 4.460164 3.191486 3.576071 5.560558 3.708654 5.310719 6.030615 6.631323 5.995145 0.965113 0.000000 2.749984 3.121754 3.016751 3.241993 3.368348 4.756057 3.465390 3.160544 5.831828 6.366899 2.837413 5.346573 3.872774 4.682777 2.765449 1.791556 4.208696 4.939899 0.000000 1.766370 2.192698 2.140551 3.592479 3.049847 4.059882 3.675628 3.308186 5.199205 5.825186 3.196525 4.793028 3.330179 4.135550 2.997628 2.153477 3.499839 4.211310 0.987314 0.000000 3.149838 3.234739 3.434950 3.476539 3.815911 4.430676 2.835831 2.376710 5.504629 5.914287 2.367410 5.042444 4.258754 5.153493 3.243558 2.294524 3.902931 4.652283 0.965780 1.542781 0.000000 4.182261 3.926614 3.531915 3.930061 3.115452 3.426604 2.789734 3.182970 2.720147 3.150343 3.136567 1.732231 2.794606 3.449877 4.116357 4.178164 4.017776 4.899167 4.762600 4.410923 4.546266 0.000000 4.125652 3.864201 3.609089 3.465294 3.157313 3.482659 1.808312 2.269109 3.132877 3.432743 2.232249 2.215142 3.100097 3.899142 3.751909 3.678959 3.909814 4.840720 4.168656 3.977831 3.823669 0.982299 0.000000 3.567064 3.504873 2.784420 3.501370 2.240975 3.558491 3.147073 3.506858 3.118607 3.759495 3.217683 2.215977 1.822762 2.483152 3.504610 3.641342 4.021826 4.910020 4.356790 3.922583 4.337846 0.979112 1.547625 0.000000 4.089981 3.485419 4.432911 5.281603 5.289410 3.141339 2.757732 1.776290 4.219115 4.262688 3.188999 4.071846 5.344175 6.300196 5.293386 4.526638 2.756348 3.357855 3.471864 3.438458 2.624559 4.321155 3.611194 4.594805 0.000000 3.441067 2.698572 3.839675 5.451808 5.036924 2.261616 3.182434 2.273045 3.571291 3.742514 3.581181 3.558237 4.932974 5.856619 5.333786 4.593697 1.778442 2.398865 3.512988 3.201568 2.851919 4.081273 3.556393 4.266765 0.983119 0.000000 4.176592 3.689263 4.665861 5.459727 5.591945 3.804357 3.311718 2.356239 5.062600 5.167441 3.522997 4.927465 5.740673 6.691573 5.393393 4.522676 3.210510 3.698573 3.184221 3.281774 2.335922 5.092000 4.355416 5.246639 0.965055 1.549995 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:.3408,-.2263,2.2337;-.5821,-.3584,1.9322;.629,.6166,1.8292;3.1649,.4026,-1.296;2.119,1.4824,.4185;-2.5376,.1083,.7773;.2739,-.5824,-2.2794;-.2598,-1.2268,-1.7613;-2.8918,1.5564,-.0955;-3.5303,1.3671,-.7942;1.1728,-.6789,-1.9403;-2.0313,1.7066,-.5613;1.373,1.9752,.8353;1.7553,2.7691,1.2284;3.2165,.322,-.3355;2.7389,-.5111,-.1163;-2.2083,-.7102,1.2256;-2.9156,-1.0001,1.8148;1.784,-1.8661,.5632;1.2354,-1.3334,1.1878;1.1569,-2.1731,-.1041;-.4639,1.9114,-1.2698;-.2227,1.0394,-1.6524;.1609,2.0279,-.525;-1.3535,-2.2973,-.8595;-1.6702,-1.7994,-.0732;-.9486,-3.1001,-.509; 0.8037927 0.6089666 0.5497991 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= 1.25D-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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333517173693 -688.350968622211 -0.017451448519 -688.351044978803 -0.000076356592 -688.351059616157 -0.000014637353 -688.351067552794 -0.000007936637 -688.351067610244 -0.000000057450 -688.351067621942 -0.000000011698 -688.351067622280 -0.000000000338 -688.351067622 8 6.858868108154e+02 -2.830999925412e+03 8.546765931735e+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. PT936.300S Sat Oct 1 16:45:22 2022 -19.12932 -19.12888 -19.12477 -19.12466 -19.12209 -19.12172 -19.12107 -19.11262 -19.11179 -1.02671 -1.02203 -1.01463 -1.01310 -1.00898 -1.00527 -1.00049 -0.99162 -0.99049 -0.54287 -0.54164 -0.53367 -0.53084 -0.52868 -0.52583 -0.52465 -0.52098 -0.52060 -0.43431 -0.42898 -0.41923 -0.40922 -0.40170 -0.39687 -0.38862 -0.38189 -0.37208 -0.33123 -0.32926 -0.32682 -0.32379 -0.32247 -0.32098 -0.31940 -0.31443 -0.31365 -0.00134 0.03292 0.03938 0.05386 0.06928 0.08151 0.09115 0.10315 0.10561 0.11522 0.12595 0.13162 0.13499 0.14084 0.14794 0.15030 0.16013 0.16756 0.17166 0.17332 0.18365 0.18614 0.18823 0.19403 0.20251 0.20848 0.22085 0.22160 0.22725 0.23339 0.23950 0.24303 0.25032 0.25246 0.26163 0.26475 0.26980 0.27736 0.28456 0.28734 0.28856 0.29523 0.29751 0.30239 0.30340 0.32549 0.35513 0.38868 0.40002 0.41915 0.44793 0.45637 0.47030 0.47983 0.48579 0.49748 0.50224 0.50958 0.52074 0.52255 0.52925 0.54313 0.54608 0.56249 0.56495 0.57194 0.57364 0.58362 0.58397 0.59405 0.60323 0.61429 0.61895 0.62637 0.63155 0.65094 0.65668 0.67381 0.67642 0.69454 0.70317 0.72573 0.72964 0.74618 0.75479 0.77327 0.78622 0.80278 0.81217 0.81776 0.82541 0.83270 0.84330 0.85107 0.85434 0.86222 0.86822 0.87339 0.87603 0.89708 0.89941 0.90623 0.90811 0.91879 0.92269 0.92889 0.93980 0.94229 0.95123 0.96070 0.97214 0.97446 0.98543 0.99352 0.99445 0.99885 1.01418 1.02029 1.03259 1.03694 1.04371 1.04793 1.05058 1.05329 1.06076 1.07162 1.08902 1.09034 1.09996 1.11403 1.11674 1.12116 1.13461 1.13875 1.14359 1.14749 1.15887 1.16290 1.17520 1.19791 1.20444 1.21019 1.22402 1.24184 1.26151 1.26890 1.28612 1.29513 1.30485 1.31092 1.31575 1.32601 1.34736 1.35471 1.37021 1.37525 1.38300 1.39957 1.41099 1.42831 1.43930 1.45166 1.45611 1.46343 1.49067 1.49695 1.51294 1.53700 1.54445 1.55037 1.55722 1.56892 1.58051 1.58936 1.60064 1.61446 1.62353 1.62962 1.66105 1.67588 1.68901 1.71178 1.73438 1.74637 1.76758 1.77529 1.79564 1.82704 1.84299 1.87962 1.89766 1.93560 1.99979 2.03653 2.06445 2.10567 2.17241 2.17900 2.20575 2.21078 2.22509 2.22933 2.24702 2.28424 2.29340 2.34313 2.35514 2.67146 2.68156 2.70808 2.72885 2.73539 2.76199 2.77310 2.78693 2.79216 2.81604 2.81963 2.83870 2.85658 2.87902 2.89392 2.91897 2.97155 3.00333 3.09204 3.10155 3.11459 3.13286 3.14402 3.16231 3.16543 3.18448 3.20107 3.20912 3.24160 3.24646 3.26482 3.26983 3.28699 3.30323 3.31430 3.32298 3.33507 3.34959 3.35004 3.38510 3.40117 3.41999 3.42098 3.43489 3.43766 3.44686 3.45449 3.45683 3.46189 3.46945 3.48789 3.49819 3.50565 3.51537 3.52478 3.52848 3.54567 3.56391 3.58142 3.59414 3.60926 3.63857 3.65534 3.81126 3.81297 3.81539 3.83333 3.85532 3.87301 3.93398 3.94805 3.99146 4.01116 4.01860 4.02287 4.04520 4.06543 4.08941 4.10136 4.12739 4.13525 4.14497 4.15104 4.17824 4.20180 4.21507 4.22309 4.23280 4.24768 4.28159 4.33757 4.34925 4.36655 4.36950 4.37605 4.38044 4.40146 4.41719 4.44152 4.63690 4.64139 4.64419 4.64877 4.65301 4.69579 4.71361 4.74733 4.77201 4.83683 4.84536 4.84909 4.85874 4.86891 4.88384 4.88543 4.90026 4.90666 5.01905 5.02677 5.02870 5.04875 5.05220 5.06925 5.10167 5.13126 5.15175 5.15820 5.16536 5.17316 5.18321 5.21236 5.22777 5.24340 5.26829 5.27919 5.28342 5.28958 5.29327 5.30279 5.31076 5.32770 5.33512 5.34238 5.35376 5.36146 5.37263 5.38058 5.38771 5.38864 5.40247 5.41664 5.41967 5.43464 5.43939 5.45089 5.45443 5.46449 5.46532 5.47609 5.48751 5.56717 5.57152 5.57764 5.58154 5.58312 5.58755 5.59139 5.59704 5.60423 5.60485 5.61413 5.64468 5.65431 5.68345 5.69266 5.70582 5.71864 5.73019 5.74113 5.75855 5.78652 5.80876 5.81495 5.84668 5.88687 5.90966 5.93678 5.95026 5.96375 6.92384 6.93628 6.95401 6.96614 6.97492 6.98913 6.99783 7.00630 7.01368 7.02101 7.02530 7.03616 7.04830 7.06369 7.07301 7.10877 7.13730 7.16748 14.36648 14.36921 14.37655 14.37932 14.38489 14.38910 14.38995 14.39485 14.39715 14.39889 14.40207 14.40579 14.41180 14.41416 14.42636 14.43252 14.44163 14.45036 14.45277 14.45339 14.45795 14.46494 14.47645 14.48151 14.49326 14.50531 14.50797 14.66371 14.66857 14.67322 14.67553 14.67982 14.68653 14.69126 14.69961 14.71665 15.05313 15.05647 15.06024 15.06426 15.06940 15.07677 15.07983 15.08088 15.08258 50.00893 50.01888 50.02177 50.03167 50.03569 50.05551 50.06247 50.07979 50.10577 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 -0.864037 0.436792 0.415315 0.285807 0.473352 0.493381 -0.755597 0.457770 -0.826885 0.294721 0.300334 0.518191 -0.764434 0.310521 -0.753552 0.458908 -0.781590 0.301631 -0.779710 0.476075 0.307050 -0.883002 0.444238 0.425971 -0.756604 0.482339 0.283016 -0.00000 -1.6579 -1.6926 -0.1459 2.3738 -56.9084 -58.5926 -74.0048 12.4714 -11.1017 4.0175 6.2602 4.5760 -10.8362 12.4714 -11.1017 4.0175 -79.3674 -18.6610 7.5419 19.1050 11.2307 -13.0134 -3.4877 7.6615 19.3022 30.7282 -1311.2535 -769.6006 -828.9629 62.7793 -56.2386 119.8525 73.4105 -54.7543 -3.4821 -396.7039 -245.6588 -273.1417 -37.2837 -10.4957 24.3710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF214 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3510676 RMSD=7.592e-09 Dipole=0.5473866,0.7553393,0.0452716 Quadrupole=1.6178861,9.5620499,-11.179936,6.6662928,3.3514698,-6.8484029 PG=C01 [X(H18O9)] 0 -0.1200734538 0.0052838357 -2.3043738167 0 -0.0908275243 0.8960572732 -1.8973207905 0 -0.8158653129 -0.480903349 -1.8178823947 0 0.3796176655 -3.2698403354 0.8346373317 0 -1.1516241816 -2.2582056946 -0.5186137496 0 -0.6591224911 2.5840425239 -0.4128863465 0 1.0317435172 -0.3760175123 2.0576658479 0 1.4737052411 0.3250730334 1.5269680598 0 -1.9635245073 2.5569698753 0.7194173793 0 -1.7596594032 3.1359267906 1.4642827691 0 1.2133195125 -1.1961086185 1.5813122028 0 -1.8816720379 1.6363238548 1.0737331971 0 -1.8288358109 -1.5760361093 -0.7401634729 0 -2.6060108435 -2.0539923698 -1.0540960382 0 0.29227491 -3.195646282 -0.1237512361 0 0.9806558698 -2.5476800839 -0.4003434995 0 0.1077517828 2.4682684495 -1.0276205691 0 0.1643187159 3.2799512032 -1.546672575 0 2.0121056629 -1.2832562008 -1.1399482433 0 1.2913919303 -0.7775393367 -1.5867275003 0 2.3262552378 -0.6896893866 -0.4458887344 0 -1.6910686597 -0.0118415598 1.5715756266 0 -0.7364393857 -0.1262086854 1.7728569892 0 -1.8350022001 -0.5585408087 0.7721614735 0 2.1660506666 1.6964695713 0.6352636813 0 1.4883133377 2.0010337629 -0.0085037639 0 2.9480259275 1.4928651407 0.1076360787