Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF103 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2348,2.4053,-1.5852;.9166,2.0003,-.9976;.0854,3.2809,-1.215;-.7081,1.1999,2.4833;-1.7099,.856,-.5648;-2.5726,1.279,-.613;-.6746,-2.1199,1.9502;-1.584,-2.2766,2.2218;-1.0742,1.4672,-1.0109;-.563,-1.1504,2.0255;-.3718,.6133,1.7986;-.9531,.7538,1.0183;-.8105,-1.8328,-.8283;-1.2037,-.9439,-.8521;-.7841,-2.0453,.1265;1.8434,-1.3098,-1.1308;2.2561,-1.8996,-.4924;.8813,-1.5119,-1.0621;1.9165,1.1246,.1174;1.9393,.2505,-.3322;1.2513,1.0099,.816; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071439/Gau-36950.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071439/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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 7H2O-solo/ CONF103 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 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 (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 1 1 1 2 4 5 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 14 8 10 15 11 12 14 15 18 17 18 20 20 21 0.987 0.9623 1.7098 1.7349 0.9623 0.9621 0.9883 1.7576 1.8917 0.9619 0.9788 1.8285 1.7885 0.9831 0.9723 0.9785 1.7378 0.9621 0.9855 1.7555 0.9832 0.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 12 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 14 12 14 14 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 104.5712 95.9567 104.5467 106.3925 117.1852 130.5944 99.5306 110.351 88.0682 104.3186 103.3951 92.4769 118.258 105.7282 100.2828 103.4966 102.7988 98.3414 104.2837 102.6813 101.7645 99.6849 97.3029 103.869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 5 7 13 16 1 1 7 5 5 7 13 16 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 20 19 5 11 11 13 13 16 19 19 5 11 11 13 13 16 19 5 16 13 2 8 12 1 5 5 16 13 2 8 12 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3015 168.2909 171.855 172.2072 169.9559 179.3645 175.5967 179.3485 172.8701 180.3279 189.3655 190.8235 177.3979 176.1505 179.3037 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 2 2 2 3 3 3 3 3 9 9 6 6 9 9 14 14 6 6 9 9 12 12 8 8 15 15 8 8 10 10 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 5 5 5 5 5 5 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 6 12 14 6 12 14 20 21 20 21 4 10 4 10 4 10 15 18 15 18 15 18 4 12 4 12 14 18 14 18 17 20 17 20 2 21 2 21 151.773 30.4305 -58.6847 46.021 -75.3215 -164.4367 176.5666 71.7647 71.295 -33.5069 -17.0788 108.5352 97.4222 -136.9638 -152.6476 -27.0336 -96.68 163.7626 123.522 23.9646 25.5876 -73.9698 44.6356 -68.7412 147.124 33.7471 74.1958 178.0623 -30.3093 73.5572 137.5055 31.8497 31.9326 -73.7231 -170.6908 -71.4355 -63.2146 36.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 391.9439486735 21 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= 238 RedAO= T EigKep= 2.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00164 0.00238 0.00292 0.00360 0.00425 0.00526 0.00574 0.00893 0.00905 0.01233 0.01293 0.01502 0.01759 0.02392 0.02690 0.03581 0.03763 0.03994 0.04457 0.04819 0.05196 0.05239 0.05325 0.05758 0.05940 0.06064 0.06379 0.06541 0.06745 0.06936 0.07082 0.07145 0.08029 0.08259 0.08728 0.08906 0.09218 0.09845 0.10159 0.10899 0.13641 0.45686 0.47858 0.48253 0.48618 0.49305 0.49474 0.50743 0.52385 0.54467 0.54981 0.55018 0.55030 0.55062 0.58399 0.72003 -5.10996723e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.86481 1.82371 3.33727 3.35861 1.82390 1.82321 1.86405 3.38469 3.48263 1.82358 1.85511 3.49271 3.40081 1.85808 1.84866 1.85118 3.34781 1.82368 1.86455 3.40646 1.85711 1.84587 1.83769 1.66181 1.93629 1.86263 2.15919 2.16282 1.79100 1.93403 1.51056 1.83609 1.94507 1.60109 2.09237 1.85219 1.80285 1.81345 1.81048 1.72201 1.83175 1.92126 1.73172 1.73655 1.72694 1.82092 2.97347 2.94497 2.91827 2.96129 3.04991 2.96659 3.08458 3.03422 3.07855 3.00473 3.20467 3.34604 3.26804 3.04087 3.08202 3.17232 2.77108 0.47472 -1.06047 0.90622 -1.39013 -2.92532 -2.99037 1.45235 1.33849 -0.50197 -0.46856 1.80625 1.65195 -2.35642 -2.71206 -0.43725 -1.81902 2.70368 2.17736 0.41687 0.41172 -1.34877 0.66408 -1.39096 2.59296 0.53792 1.43856 -3.01722 -0.40772 1.41970 2.56608 0.59470 0.71207 -1.25930 -3.12399 -1.36781 -1.21372 0.54247 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00011 -0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00000 0.00000 -0.00002 -0.00011 -0.00001 0.00000 -0.00000 0.00014 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00009 0.00003 0.00001 -0.00006 0.00005 0.00009 0.00001 -0.00011 -0.00002 -0.00016 -0.00016 0.00004 0.00002 0.00025 0.00000 -0.00004 0.00016 -0.00004 0.00004 0.00026 -0.00001 0.00005 -0.00009 0.00011 -0.00023 0.00010 0.00031 0.00012 -0.00010 -0.00004 -0.00019 0.00000 -0.00005 0.00003 0.00027 -0.00018 -0.00001 -0.00018 -0.00017 -0.00017 -0.00017 -0.00005 -0.00017 -0.00018 -0.00006 0.00028 0.00036 0.00019 0.00027 -0.00053 -0.00041 -0.00033 -0.00021 -0.00036 -0.00024 0.00047 0.00027 0.00041 0.00022 0.00034 0.00014 0.00060 0.00032 0.00039 0.00011 -0.00021 -0.00023 -0.00008 -0.00010 -0.00026 -0.00034 -0.00028 -0.00036 0.00028 0.00029 0.00032 0.00033 0.00003 0.00001 0.00017 -0.00013 0.00001 0.00001 0.00000 0.00018 0.00035 0.00001 0.00001 0.00014 0.00016 0.00000 -0.00001 0.00001 0.00012 0.00001 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00015 -0.00008 -0.00002 0.00019 -0.00011 -0.00021 -0.00006 0.00020 -0.00002 -0.00005 -0.00002 -0.00006 0.00000 -0.00032 -0.00003 0.00004 -0.00004 0.00003 -0.00016 0.00001 0.00006 -0.00008 -0.00000 0.00034 0.00001 0.00020 0.00005 -0.00019 0.00001 0.00004 -0.00008 0.00010 0.00004 0.00046 0.00001 0.00013 0.00018 0.00007 0.00003 0.00031 0.00022 0.00006 0.00035 0.00026 0.00010 -0.00010 -0.00012 -0.00002 -0.00004 0.00015 -0.00018 0.00005 -0.00027 0.00003 -0.00030 -0.00026 -0.00018 -0.00011 -0.00003 0.00007 0.00014 0.00005 0.00021 0.00004 0.00020 0.00007 0.00013 0.00010 0.00015 -0.00003 0.00012 -0.00001 0.00015 0.00018 0.00010 0.00017 0.00009 0.00003 0.00001 0.00014 -0.00025 0.00000 0.00000 -0.00000 0.00014 0.00031 0.00001 0.00001 0.00012 0.00004 -0.00001 -0.00001 0.00001 0.00027 0.00001 -0.00002 0.00006 0.00000 0.00002 0.00002 -0.00007 -0.00006 -0.00001 0.00013 -0.00005 -0.00012 -0.00005 0.00010 -0.00003 -0.00021 -0.00018 -0.00002 0.00002 -0.00008 -0.00003 0.00000 0.00012 -0.00001 -0.00012 0.00026 0.00005 -0.00003 -0.00009 0.00045 -0.00022 0.00030 0.00036 -0.00007 -0.00010 0.00000 -0.00027 0.00010 -0.00001 0.00049 0.00028 -0.00005 0.00017 -0.00011 -0.00014 0.00014 0.00004 0.00001 0.00018 0.00008 0.00004 0.00018 0.00024 0.00017 0.00023 -0.00038 -0.00058 -0.00028 -0.00048 -0.00034 -0.00054 0.00021 0.00008 0.00031 0.00019 0.00041 0.00029 0.00065 0.00053 0.00043 0.00031 -0.00013 -0.00010 0.00002 0.00005 -0.00029 -0.00022 -0.00029 -0.00022 0.00046 0.00039 0.00049 0.00042 1.86485 1.82371 3.33741 3.35836 1.82390 1.82321 1.86405 3.38483 3.48293 1.82358 1.85512 3.49284 3.40085 1.85808 1.84865 1.85119 3.34807 1.82369 1.86453 3.40653 1.85711 1.84589 1.83771 1.66174 1.93624 1.86263 2.15932 2.16276 1.79088 1.93398 1.51066 1.83605 1.94486 1.60091 2.09235 1.85221 1.80277 1.81342 1.81048 1.72213 1.83174 1.92114 1.73198 1.73661 1.72691 1.82083 2.97393 2.94475 2.91858 2.96165 3.04984 2.96649 3.08458 3.03395 3.07864 3.00473 3.20516 3.34632 3.26799 3.04104 3.08191 3.17218 2.77122 0.47477 -1.06046 0.90640 -1.39005 -2.92528 -2.99018 1.45259 1.33867 -0.50174 -0.46895 1.80566 1.65167 -2.35690 -2.71240 -0.43778 -1.81881 2.70376 2.17767 0.41706 0.41213 -1.34849 0.66473 -1.39043 2.59339 0.53823 1.43843 -3.01732 -0.40770 1.41974 2.56579 0.59448 0.71179 -1.25952 -3.12353 -1.36741 -1.21323 0.54289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001429 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.501145e-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 1 1 1 2 4 5 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 14 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9868 0.9651 1.766 1.7773 0.9652 0.9648 0.9864 1.7911 1.8429 0.965 0.9817 1.8483 1.7996 0.9833 0.9783 0.9796 1.7716 0.965 0.9867 1.8026 0.9827 0.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 9 9 12 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 14 12 14 14 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 105.2919 95.2148 110.9415 106.7211 123.7123 123.9202 102.6166 110.8119 86.5488 105.2 111.4445 91.7355 119.8841 106.1224 103.2956 103.903 103.7326 98.6641 104.9518 110.0802 99.2202 99.4972 98.9465 104.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 5 5 7 13 16 1 1 7 5 5 7 13 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 19 5 11 11 13 13 16 19 19 5 11 11 13 13 16 5 16 13 2 8 12 1 5 5 16 13 2 8 12 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.3675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.7342 167.2048 169.6693 174.7471 169.9732 176.7333 173.8479 176.3877 172.1586 183.6143 191.714 187.2451 174.2293 176.5868 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 2 2 2 3 3 3 3 3 9 9 6 6 9 9 14 14 6 6 9 9 12 12 8 8 15 15 8 8 10 10 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 5 5 5 5 5 5 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 6 12 14 6 12 14 20 21 20 21 4 10 4 10 4 10 15 18 15 18 15 18 4 12 4 12 14 18 14 18 17 20 17 20 2 21 2 158.771 27.1996 -60.7603 51.9228 -79.6486 -167.6085 -171.3353 83.2136 76.6901 -28.761 -26.8468 103.4904 94.65 -135.0128 -155.3896 -25.0524 -104.2221 154.9092 124.7537 23.885 23.5896 -77.2791 38.0489 -79.6961 148.5655 30.8205 82.4233 -172.8738 -23.3604 81.3426 147.0253 34.0737 40.7988 -72.1528 -178.9916 -78.3696 -69.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185406962 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2348,2.4053,-1.5852;.9166,2.0003,-.9976;.0854,3.2809,-1.215;-.7081,1.1999,2.4833;-1.7099,.856,-.5648;-2.5726,1.279,-.613;-.6746,-2.1199,1.9502;-1.584,-2.2766,2.2218;-1.0742,1.4672,-1.0109;-.563,-1.1504,2.0256;-.3718,.6133,1.7986;-.9531,.7538,1.0183;-.8105,-1.8328,-.8283;-1.2037,-.9439,-.8521;-.784,-2.0453,.1265;1.8434,-1.3098,-1.1308;2.256,-1.8996,-.4924;.8813,-1.5119,-1.0621;1.9165,1.1246,.1174;1.9393,.2505,-.3322;1.2514,1.01,.816; 0.000000 0.986993 0.000000 0.962341 1.542133 0.000000 4.346837 3.923938 4.317192 0.000000 2.687623 2.897442 3.086447 3.226860 0.000000 3.177286 3.583685 3.381591 3.615250 0.962071 0.000000 5.814054 5.310120 6.305943 3.362452 4.031465 4.661013 0.000000 6.302442 5.908375 6.744186 3.594580 4.194477 4.653559 0.961916 0.000000 1.709753 2.060985 2.162379 3.523502 0.988287 1.561715 4.668524 4.972527 0.000000 5.130008 4.610395 5.527957 2.398797 3.471392 4.111255 0.978807 1.532661 4.041439 0.000000 3.876761 3.376776 4.050569 0.962288 2.726653 3.332026 2.754071 3.162207 3.019218 1.788469 0.000000 3.303986 3.018791 3.528757 1.550925 1.757595 2.357920 3.033864 3.321111 2.154311 2.189252 0.983101 0.000000 4.430282 4.207676 5.206048 4.491596 2.847491 3.582599 2.796552 3.177736 3.315628 2.944714 3.616125 3.181337 0.000000 3.718015 3.631115 4.431996 3.995817 1.891684 2.621547 3.084782 3.371885 2.419815 2.955359 3.184817 2.538395 0.972304 0.000000 4.876038 4.530198 5.560966 4.011406 3.122908 3.846674 1.828482 2.254674 3.703476 2.110948 3.167621 2.942605 0.978491 1.531961 0.000000 4.073826 3.439982 4.916553 5.086318 4.199625 5.145015 4.060680 4.890955 4.029726 3.972298 4.145726 4.086245 2.721806 3.081574 3.004206 0.000000 4.879708 4.154312 5.663165 5.219930 4.829801 5.782206 3.821454 4.717498 4.763903 3.853414 4.297556 4.429579 3.085608 3.607262 3.105879 0.962123 0.000000 4.004532 3.512995 4.860902 4.738149 3.545236 4.463252 3.444465 4.176866 3.563996 3.427907 3.777629 3.581417 1.737785 2.171149 2.114403 0.985476 1.537760 0.000000 2.714232 1.734878 3.126949 3.534419 3.699767 4.550791 4.538735 5.315095 3.214782 3.868495 2.885248 3.030468 4.132506 3.867089 4.164334 2.736761 3.103697 3.068270 0.000000 3.019665 2.133156 3.660539 3.979540 3.706339 4.636133 4.202412 5.032101 3.319949 3.712546 3.164320 3.231500 3.485369 3.402214 3.591329 1.755484 2.179212 2.181361 0.983184 0.000000 2.957378 2.093323 3.262156 2.579808 3.270932 4.091098 3.845981 4.562502 2.992454 3.069549 1.938438 2.228438 3.877677 3.553491 3.735347 3.085780 3.344669 3.166092 0.971458 1.538919 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8475,-.2759,-.4646;-2.3944,.2078,.2667;-3.3804,-.9427,-.0201;.3152,-2.1379,1.8645;-.5794,-1.5302,-1.1757;-.7506,-2.3857,-1.5812;2.874,-.3876,.5624;3.3563,-1.1478,.2235;-1.4626,-1.1217,-1.0029;2.0594,-.7699,.9477;.4096,-1.3258,1.357;.0658,-1.5311,.4592;1.3593,.5096,-1.6105;.6896,-.1953,-1.6072;1.9813,.2369,-.9061;.126,2.4979,-.2198;.8255,2.8315,.3504;.5645,1.7995,-.7594;-1.3718,.9415,1.4608;-.8466,1.5397,.8837;-.7842,.1813,1.6042; 1.3653471 0.9633991 0.8562334 -19.12916 -19.12781 -19.12309 -19.12307 -19.12055 -19.11512 -19.11331 -1.03074 -1.01947 -1.01709 -1.01143 -1.00895 -0.99604 -0.99345 -0.54803 -0.53819 -0.53050 -0.52790 -0.52666 -0.52435 -0.52107 -0.43316 -0.42265 -0.41153 -0.40196 -0.39929 -0.39243 -0.37844 -0.33050 -0.32725 -0.32355 -0.32182 -0.32001 -0.31580 -0.31467 0.00778 0.04527 0.05139 0.06347 0.07912 0.10124 0.10484 0.11288 0.11498 0.13648 0.14192 0.14835 0.15466 0.16162 0.16406 0.17232 0.18201 0.18864 0.19900 0.20203 0.20837 0.22410 0.22774 0.23472 0.24134 0.25124 0.26445 0.26901 0.27214 0.27614 0.28216 0.28349 0.28662 0.29811 0.30985 0.35793 0.38499 0.40186 0.43197 0.45029 0.47355 0.47824 0.50974 0.51595 0.53119 0.53994 0.54951 0.56185 0.56781 0.57063 0.60251 0.61199 0.62505 0.65446 0.66153 0.67851 0.91612 0.93425 0.94923 0.96855 0.97292 0.99087 1.00992 1.01883 1.03264 1.03719 1.04652 1.05814 1.06381 1.07429 1.08134 1.08652 1.09127 1.09641 1.11344 1.13177 1.14722 1.22574 1.23708 1.24156 1.24900 1.28030 1.29373 1.30520 1.32267 1.33483 1.35526 1.36226 1.38360 1.39120 1.40370 1.43118 1.44633 1.46340 1.48014 1.48904 1.51288 1.55365 1.57003 1.60201 1.62136 1.63508 1.64635 1.66706 1.68391 1.71069 1.72664 1.73444 1.76519 1.78179 1.81107 1.84189 2.02399 2.02896 2.03975 2.04176 2.06552 2.21353 2.25737 2.30165 2.32551 2.33361 2.36010 2.37453 2.44947 2.46077 2.56666 2.58004 2.61500 2.63270 2.64119 2.69480 2.71241 2.72715 2.73483 2.75823 2.78104 2.78664 2.81662 2.85619 3.05787 3.07904 3.08947 3.09226 3.10030 3.11896 3.12175 3.12935 3.14446 3.15602 3.16308 3.18148 3.19076 3.21376 3.29089 3.30496 3.32238 3.32943 3.34277 3.36968 3.37692 3.69166 3.69459 3.71062 3.71747 3.73395 3.75339 3.76099 3.90263 3.91816 3.92157 3.92295 3.93457 3.93809 3.95428 5.00387 5.00838 5.01371 5.02111 5.03514 5.06072 5.07512 5.37037 5.38745 5.40865 5.42759 5.43533 5.47844 5.50580 5.65635 5.66601 5.67355 5.68645 5.69260 5.73515 5.74397 49.87514 49.88168 49.90502 49.91365 49.93593 49.94089 49.97904 1-A. 0.5714 -9.8487 1.9441 10.0550 -50.4850 -35.8473 -55.8330 6.4075 1.6423 1.9384 -3.0965 11.5411 -8.4446 6.4075 1.6423 1.9384 -2.8007 -53.7828 7.7892 11.8688 -44.2302 1.5689 -3.4574 -27.8374 10.7226 4.5656 -860.4643 -474.2081 -428.4040 9.0537 -62.0093 49.1600 37.9510 39.4391 -10.4205 -181.9263 -267.6955 -123.7196 -1.5639 28.1207 10.6440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2993,2.4052,-1.6303;.9308,2.0215,-.9762;.2354,3.3411,-1.4036;-.7436,1.2083,2.534;-1.7299,.9024,-.5811;-2.6202,1.2275,-.7615;-.5975,-2.1444,1.9613;-1.4157,-2.4205,2.3921;-1.1061,1.5149,-1.038;-.5708,-1.1682,2.0612;-.4454,.6128,1.8355;-1.0288,.7845,1.0628;-.842,-1.7575,-.8162;-1.2098,-.851,-.8079;-.8108,-2.0075,.1305;1.8515,-1.3016,-1.1812;2.3057,-2.0037,-.6995;.8912,-1.5056,-1.0829;1.8551,1.0966,.2276;1.9178,.2359,-.2425;1.1493,.9601,.8889; 0.000000 0.986817 0.000000 0.965064 1.551610 0.000000 4.456657 3.973218 4.583860 0.000000 2.734430 2.913379 3.238247 3.281840 0.000000 3.265793 3.644982 3.610261 3.792413 0.964802 0.000000 5.865398 5.321582 6.488963 3.404396 4.126638 4.782750 0.000000 6.512180 6.048356 7.094299 3.693224 4.469944 4.970325 0.964995 0.000000 1.766009 2.099855 2.295305 3.603430 0.986413 1.565721 4.758646 5.229589 0.000000 5.210885 4.653429 5.743515 2.429212 3.551440 4.231686 0.981683 1.546503 4.134051 0.000000 3.972222 3.432696 4.289290 0.965166 2.752050 3.442670 2.764287 3.233022 3.083343 1.799631 0.000000 3.412245 3.086668 3.770599 1.557368 1.791103 2.461121 3.093781 3.491203 2.225506 2.240389 0.983255 0.000000 4.392420 4.177174 5.244151 4.475385 2.813985 3.474939 2.814911 3.325920 3.290465 2.949570 3.578629 3.166510 0.000000 3.681993 3.586343 4.474086 3.953014 1.842928 2.512304 3.117045 3.570077 2.379325 2.956429 3.116788 2.491390 0.978268 0.000000 4.879007 4.526641 5.661729 4.015316 3.133470 3.812476 1.848265 2.377276 3.722853 2.118887 3.147458 2.951568 0.979603 1.541802 0.000000 4.043712 3.454387 4.920966 5.180458 4.247888 5.154521 4.072280 4.969426 4.086655 4.049500 4.247449 4.205149 2.756107 3.116786 3.050693 0.000000 4.932649 4.262581 5.774874 5.483753 4.974572 5.891520 3.940662 4.856035 4.912848 4.073589 4.565198 4.690291 3.159521 3.701332 3.225178 0.965049 0.000000 3.993016 3.528893 4.901320 4.808309 3.594482 4.461273 3.448426 4.270204 3.621365 3.483764 3.845877 3.678934 1.771583 2.217736 2.149649 0.986675 1.547963 0.000000 2.753988 1.777298 3.212706 3.476387 3.680211 4.585141 4.418747 5.268135 3.247348 3.791602 2.848025 3.018527 4.063175 3.776129 4.092898 2.781401 3.267249 3.068864 0.000000 3.041625 2.168166 3.717631 3.967072 3.723552 4.673995 4.104796 5.010954 3.378274 3.670337 3.169286 3.269086 3.452392 3.359038 3.552052 1.802623 2.318472 2.189280 0.982738 0.000000 3.026065 2.157050 3.429224 2.520132 3.233272 4.123623 3.720116 4.501896 3.017858 2.976980 1.886636 2.192007 3.775899 3.424104 3.636422 3.145421 3.555948 3.167666 0.976792 1.547615 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8973,-.189,-.3627;-2.3899,.1965,.3908;-3.5533,-.7693,.0425;.4172,-2.2353,1.8026;-.6631,-1.5172,-1.212;-.8271,-2.28,-1.7796;2.9054,-.3235,.4821;3.534,-1.0151,.2416;-1.543,-1.1208,-1.0081;2.1321,-.7977,.8573;.5003,-1.4279,1.2804;.1006,-1.6269,.4044;1.2485,.5033,-1.638;.5757,-.2049,-1.5854;1.9238,.2358,-.9806;.0847,2.5366,-.1863;.8119,3.0063,.2401;.5184,1.8445,-.7399;-1.2202,.8227,1.5733;-.7484,1.4721,1.0064;-.6184,.0544,1.6132; 1.3452597 0.9552631 0.8496671 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.24810847e-01 -3.87478564e+00 7.64875226e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000077973 -0.000566115 -0.002443994 0.001506903 -0.000555290 0.000806671 -0.000422341 0.003430548 0.000166270 -0.000675901 0.001666323 0.002429027 0.001011215 -0.002957467 0.000389556 -0.002770590 0.000767242 -0.000265262 0.002023969 -0.002380692 -0.000824924 -0.003090500 -0.001580820 0.001428343 0.000006416 0.000598647 -0.000738697 0.000823528 0.003269163 0.000153603 0.002704938 -0.001373304 -0.000028972 -0.001055974 0.000173128 -0.001808613 0.000253118 -0.002189308 -0.002244862 -0.001805359 0.003807533 -0.000000414 -0.000019745 -0.000782987 0.002052836 0.001604419 0.001319188 -0.002008585 0.002159285 -0.002360341 0.001521226 -0.002011110 -0.000478228 -0.000199563 0.002159105 0.002036057 -0.000531977 0.000350990 -0.001329286 -0.000715909 -0.002674395 -0.000513991 0.002864240 0.003807533 0.001709664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361154412288 -535.361155649509 -0.000001237221 -535.361155655647 -0.000000006138 -535.361155661288 -0.000000005641 -535.361155661749 -0.000000000461 -535.361155661750 -0.000000000001 -535.361155662 6 5.335142294686e+02 -2.045235877012e+03 5.867377648718e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT5539.900S Mon Apr 24 16:25:39 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.744173 0.419539 0.315062 0.335832 -0.772434 0.347199 -0.731153 0.316818 0.426340 0.404922 -0.715342 0.401529 -0.746346 0.371677 0.385388 -0.750066 0.311281 0.420071 -0.767339 0.414702 0.356493 0.00000 -19.13193 -19.13088 -19.12346 -19.12318 -19.12091 -19.11358 -19.11307 -1.02962 -1.01780 -1.01411 -1.01107 -1.00768 -0.99438 -0.99235 -0.54962 -0.53981 -0.53198 -0.52818 -0.52580 -0.52242 -0.51943 -0.43350 -0.42135 -0.40949 -0.39890 -0.39679 -0.39097 -0.37491 -0.33223 -0.32882 -0.32364 -0.32194 -0.31987 -0.31570 -0.31395 0.00765 0.04512 0.05045 0.06272 0.07650 0.10174 0.10471 0.11250 0.11440 0.13516 0.14067 0.14865 0.15619 0.16136 0.16324 0.17045 0.17587 0.19046 0.19435 0.19735 0.21211 0.22429 0.22740 0.23202 0.23992 0.25185 0.26107 0.26575 0.27099 0.27461 0.27687 0.28383 0.28901 0.30256 0.30812 0.34934 0.36537 0.39796 0.41525 0.44161 0.47305 0.47457 0.50109 0.51539 0.52682 0.54387 0.55115 0.56211 0.56882 0.57572 0.59442 0.60959 0.62648 0.64641 0.65632 0.67595 0.91654 0.93551 0.95404 0.97067 0.98393 0.99956 1.01562 1.01878 1.02706 1.03628 1.05205 1.05836 1.06502 1.07405 1.07711 1.08422 1.09243 1.09729 1.10858 1.12550 1.13706 1.22971 1.23590 1.23982 1.24709 1.27424 1.28324 1.29473 1.31833 1.32792 1.35467 1.36656 1.37615 1.38685 1.39331 1.40548 1.44362 1.44637 1.46951 1.48076 1.51452 1.55386 1.57290 1.59582 1.62598 1.63051 1.63761 1.66808 1.67521 1.70351 1.71758 1.73892 1.76509 1.78563 1.81654 1.83856 2.02417 2.02707 2.03603 2.04306 2.05922 2.20297 2.26185 2.28586 2.29949 2.32887 2.33471 2.36395 2.42338 2.43471 2.54087 2.56339 2.57930 2.59347 2.60833 2.68323 2.68706 2.70601 2.71694 2.74843 2.76278 2.77353 2.79679 2.84557 3.06022 3.07472 3.08405 3.08730 3.09454 3.11455 3.12344 3.12614 3.14513 3.14650 3.16697 3.18274 3.18428 3.20456 3.28422 3.29901 3.31943 3.32337 3.33382 3.35646 3.36985 3.69060 3.69568 3.70173 3.71421 3.72961 3.74822 3.74960 3.89894 3.90834 3.91353 3.92023 3.92791 3.93274 3.94933 4.99874 5.00045 5.00931 5.01652 5.03059 5.05696 5.06461 5.34650 5.37454 5.39834 5.42379 5.43860 5.47436 5.49297 5.64712 5.65246 5.66017 5.67476 5.68459 5.73085 5.74038 49.86870 49.87190 49.90014 49.90506 49.92974 49.93237 49.96672 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 O H H H O H O H H H O H O H H O H H O H H -0.738702 0.404375 0.320795 0.339368 -0.753896 0.351831 -0.737754 0.324078 0.410325 0.402560 -0.705076 0.386140 -0.754303 0.385020 0.378612 -0.749166 0.316242 0.412283 -0.763094 0.404327 0.366035 -0.00000 3.21245667e-01 -3.73989612e+00 5.37724296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8165 -9.5059 1.3668 9.6383 -45.0848 -35.1653 -55.3539 6.2767 2.6043 1.9028 0.1165 10.0360 -10.1525 6.2767 2.6043 1.9028 -1.8270 -42.1575 2.2130 16.0615 -45.4059 3.2483 -3.9490 -31.8114 9.5243 -0.1548 -746.7384 -456.6357 -438.6615 2.0532 -53.7296 56.1513 31.5405 47.6270 -3.1195 -188.9441 -258.1292 -119.4320 -2.0475 26.6464 11.1050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611557 7.32E-9 1.106E-5 1.0189996,3.3115182,-4.3305178,-7.6596933,-2.8897507,-1.2064117 C01 [X(H14O7)] -2.6514043 1.6190082 2.174405 -0.000001532 0.000014774 -0.000009494 0.000003116 -0.000017668 0.000022952 -0.000002208 0.000009803 -0.000004194 -0.000016146 0.000001388 0.000003649 -0.000012172 -0.000000724 -0.000008391 -0.000003249 -0.000007902 -0.000018078 0.000019047 -0.000018825 0.000021272 -0.000011306 -0.000003969 -0.000007959 0.000002329 -0.000004597 0.000003688 -0.000018571 0.000007803 -0.000016148 -0.000006882 0.000001821 0.000005255 -0.000002367 -0.000002824 -0.000009118 0.000003563 -0.000003404 -0.000004435 0.000008800 -0.000017560 -0.000006721 0.000002022 0.000004104 -0.000007064 0.000004003 0.000011104 0.000009582 0.000016214 0.000003524 0.000013856 0.000016574 0.000002618 -0.000000453 0.000009814 0.000023713 -0.000016506 0.000007513 -0.000001546 0.000012574 -0.000018560 -0.000001632 0.000015733 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2993,2.4052,-1.6303;.9308,2.0215,-.9762;.2354,3.3411,-1.4036;-.7436,1.2083,2.534;-1.7299,.9024,-.5811;-2.6202,1.2275,-.7615;-.5975,-2.1444,1.9613;-1.4157,-2.4205,2.3921;-1.1061,1.5149,-1.038;-.5708,-1.1682,2.0612;-.4454,.6128,1.8354;-1.0288,.7845,1.0628;-.842,-1.7575,-.8162;-1.2098,-.851,-.8079;-.8108,-2.0075,.1305;1.8515,-1.3016,-1.1812;2.3057,-2.0037,-.6995;.8912,-1.5056,-1.0829;1.8551,1.0966,.2276;1.9178,.2359,-.2425;1.1493,.9601,.8889; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF103 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2993,2.4052,-1.6303;.9308,2.0215,-.9762;.2354,3.3411,-1.4036;-.7436,1.2083,2.534;-1.7299,.9024,-.5811;-2.6202,1.2275,-.7615;-.5975,-2.1444,1.9613;-1.4157,-2.4205,2.3921;-1.1061,1.5149,-1.038;-.5708,-1.1682,2.0612;-.4454,.6128,1.8355;-1.0288,.7845,1.0628;-.842,-1.7575,-.8162;-1.2098,-.851,-.8079;-.8108,-2.0075,.1305;1.8515,-1.3016,-1.1812;2.3057,-2.0037,-.6995;.8912,-1.5056,-1.0829;1.8551,1.0966,.2276;1.9178,.2359,-.2425;1.1493,.9601,.8889; Optimization 7H2O-solo/ CONF103 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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/7H2O/7H2O-solo/water/CONF103/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 1 1 1 2 4 5 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 14 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9868 0.9651 1.766 1.7773 0.9652 0.9648 0.9864 1.7911 1.8429 0.965 0.9817 1.8483 1.7996 0.9833 0.9783 0.9796 1.7716 0.965 0.9867 1.8026 0.9827 0.9768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 12 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 14 12 14 14 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 105.2919 95.2148 110.9415 106.7211 123.7123 123.9202 102.6166 110.8119 86.5488 105.2 111.4445 91.7355 119.8841 106.1224 103.2956 103.903 103.7326 98.6641 104.9518 110.0802 99.2202 99.4972 98.9465 104.3312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 5 7 13 16 1 1 7 5 5 7 13 16 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 20 19 5 11 11 13 13 16 19 19 5 11 11 13 13 16 19 5 16 13 2 8 12 1 5 5 16 13 2 8 12 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.3675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.7342 167.2048 169.6693 174.7471 169.9732 176.7333 173.8479 176.3877 172.1586 183.6143 191.714 187.2451 174.2293 176.5868 181.7605 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 2 2 2 3 3 3 3 3 9 9 6 6 9 9 14 14 6 6 9 9 12 12 8 8 15 15 8 8 10 10 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 5 5 5 5 5 5 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 6 12 14 6 12 14 20 21 20 21 4 10 4 10 4 10 15 18 15 18 15 18 4 12 4 12 14 18 14 18 17 20 17 20 2 21 2 21 158.771 27.1996 -60.7603 51.9228 -79.6486 -167.6085 -171.3353 83.2136 76.6901 -28.761 -26.8468 103.4904 94.65 -135.0128 -155.3896 -25.0524 -104.2221 154.9092 124.7537 23.885 23.5896 -77.2791 38.0489 -79.6961 148.5655 30.8205 82.4233 -172.8738 -23.3604 81.3426 147.0253 34.0737 40.7988 -72.1528 -178.9916 -78.3696 -69.541 31.081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00094 0.00132 0.00154 0.00186 0.00225 0.00342 0.00391 0.00416 0.00524 0.00595 0.00635 0.00743 0.00747 0.00896 0.00979 0.01015 0.01039 0.01149 0.01210 0.01250 0.01269 0.01376 0.01383 0.01484 0.01566 0.01629 0.01682 0.01902 0.01938 0.02104 0.02150 0.02289 0.02976 0.04503 0.05075 0.05553 0.05656 0.06142 0.06601 0.06925 0.08355 0.25170 0.43053 0.43227 0.43497 0.44562 0.45185 0.45361 0.46391 0.46926 0.47819 0.52657 0.52679 0.52694 0.52697 0.52812 Angle between quadratic step and forces= 67.19 degrees. 1 2 0.00065037 0.00000044 0.00000053 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.86481 1.82371 3.33727 3.35861 1.82390 1.82321 1.86405 3.38469 3.48263 1.82358 1.85511 3.49271 3.40081 1.85808 1.84866 1.85118 3.34781 1.82368 1.86455 3.40646 1.85711 1.84587 1.83769 1.66181 1.93629 1.86263 2.15919 2.16282 1.79100 1.93403 1.51056 1.83609 1.94507 1.60109 2.09237 1.85219 1.80285 1.81345 1.81048 1.72201 1.83175 1.92126 1.73172 1.73655 1.72694 1.82092 2.97347 2.94497 2.91827 2.96129 3.04991 2.96659 3.08458 3.03422 3.07855 3.00473 3.20467 3.34604 3.26804 3.04087 3.08202 3.17232 2.77108 0.47472 -1.06047 0.90622 -1.39013 -2.92532 -2.99037 1.45235 1.33849 -0.50197 -0.46856 1.80625 1.65195 -2.35642 -2.71206 -0.43725 -1.81902 2.70368 2.17736 0.41687 0.41172 -1.34877 0.66408 -1.39096 2.59296 0.53792 1.43856 -3.01722 -0.40772 1.41970 2.56608 0.59470 0.71207 -1.25930 -3.12399 -1.36781 -1.21372 0.54247 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00048 -0.00099 0.00001 0.00001 -0.00003 0.00054 0.00094 0.00002 0.00003 0.00137 0.00005 -0.00003 -0.00004 -0.00005 0.00061 0.00001 -0.00005 -0.00011 0.00002 0.00003 0.00009 -0.00027 0.00088 -0.00005 0.00111 -0.00043 -0.00049 0.00010 -0.00026 -0.00006 -0.00152 -0.00107 -0.00054 0.00000 -0.00012 0.00001 0.00016 0.00024 0.00004 0.00023 0.00009 0.00076 -0.00004 -0.00004 0.00067 -0.00009 0.00097 0.00006 -0.00003 0.00008 -0.00019 -0.00042 0.00013 0.00028 0.00052 0.00017 -0.00006 0.00038 -0.00006 0.00008 0.00145 0.00035 0.00072 0.00132 0.00022 0.00059 0.00105 0.00093 0.00005 -0.00007 -0.00037 -0.00110 -0.00011 -0.00084 -0.00002 -0.00075 -0.00073 -0.00102 -0.00030 -0.00059 0.00032 0.00003 0.00244 0.00258 0.00065 0.00080 -0.00081 -0.00057 -0.00014 0.00011 0.00031 0.00004 0.00021 -0.00005 0.00021 0.00028 0.00033 0.00040 0.00009 0.00000 0.00048 -0.00099 0.00001 0.00001 -0.00003 0.00054 0.00094 0.00002 0.00003 0.00137 0.00005 -0.00003 -0.00004 -0.00005 0.00061 0.00001 -0.00005 -0.00011 0.00002 0.00003 0.00009 -0.00027 0.00088 -0.00005 0.00111 -0.00043 -0.00049 0.00010 -0.00026 -0.00006 -0.00152 -0.00107 -0.00054 0.00000 -0.00012 0.00001 0.00016 0.00024 0.00004 0.00023 0.00009 0.00076 -0.00004 -0.00004 0.00067 -0.00009 0.00097 0.00006 -0.00003 0.00008 -0.00019 -0.00042 0.00013 0.00028 0.00052 0.00017 -0.00006 0.00038 -0.00006 0.00008 0.00145 0.00035 0.00072 0.00132 0.00022 0.00059 0.00105 0.00093 0.00005 -0.00007 -0.00037 -0.00110 -0.00011 -0.00084 -0.00002 -0.00075 -0.00073 -0.00102 -0.00030 -0.00059 0.00032 0.00003 0.00244 0.00259 0.00065 0.00080 -0.00081 -0.00056 -0.00014 0.00011 0.00031 0.00004 0.00021 -0.00005 0.00021 0.00028 0.00033 0.00040 1.86491 1.82371 3.33775 3.35762 1.82391 1.82322 1.86402 3.38523 3.48357 1.82359 1.85514 3.49408 3.40086 1.85805 1.84862 1.85113 3.34842 1.82369 1.86450 3.40636 1.85712 1.84590 1.83779 1.66154 1.93718 1.86258 2.16030 2.16239 1.79051 1.93414 1.51030 1.83602 1.94355 1.60002 2.09183 1.85219 1.80273 1.81346 1.81063 1.72225 1.83179 1.92149 1.73180 1.73731 1.72690 1.82088 2.97414 2.94488 2.91924 2.96135 3.04989 2.96668 3.08439 3.03380 3.07867 3.00501 3.20519 3.34621 3.26799 3.04126 3.08196 3.17240 2.77253 0.47507 -1.05975 0.90754 -1.38991 -2.92473 -2.98932 1.45328 1.33854 -0.50204 -0.46893 1.80515 1.65185 -2.35726 -2.71208 -0.43800 -1.81975 2.70266 2.17706 0.41628 0.41204 -1.34874 0.66652 -1.38837 2.59361 0.53872 1.43775 -3.01778 -0.40785 1.41980 2.56638 0.59474 0.71229 -1.25935 -3.12378 -1.36753 -1.21339 0.54287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.002902 0.000650 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.868537e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.6322996107 21 21 21 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) -0.0181706370 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986817 0.000000 0.965064 1.551610 0.000000 4.456657 3.973218 4.583860 0.000000 2.734430 2.913379 3.238247 3.281840 0.000000 3.265793 3.644982 3.610261 3.792413 0.964802 0.000000 5.865398 5.321582 6.488963 3.404396 4.126638 4.782750 0.000000 6.512180 6.048356 7.094299 3.693224 4.469944 4.970325 0.964995 0.000000 1.766009 2.099855 2.295305 3.603430 0.986413 1.565721 4.758646 5.229589 0.000000 5.210885 4.653429 5.743515 2.429212 3.551440 4.231686 0.981683 1.546503 4.134051 0.000000 3.972222 3.432696 4.289290 0.965166 2.752050 3.442670 2.764287 3.233022 3.083343 1.799631 0.000000 3.412245 3.086668 3.770599 1.557368 1.791103 2.461121 3.093781 3.491203 2.225506 2.240389 0.983255 0.000000 4.392420 4.177174 5.244151 4.475385 2.813985 3.474939 2.814911 3.325920 3.290465 2.949570 3.578629 3.166510 0.000000 3.681993 3.586343 4.474086 3.953014 1.842928 2.512304 3.117045 3.570077 2.379325 2.956429 3.116788 2.491390 0.978268 0.000000 4.879007 4.526641 5.661729 4.015316 3.133470 3.812476 1.848265 2.377276 3.722853 2.118887 3.147458 2.951568 0.979603 1.541802 0.000000 4.043712 3.454387 4.920966 5.180458 4.247888 5.154521 4.072280 4.969426 4.086655 4.049500 4.247449 4.205149 2.756107 3.116786 3.050693 0.000000 4.932649 4.262581 5.774874 5.483753 4.974572 5.891520 3.940662 4.856035 4.912848 4.073589 4.565198 4.690291 3.159521 3.701332 3.225178 0.965049 0.000000 3.993016 3.528893 4.901320 4.808309 3.594482 4.461273 3.448426 4.270204 3.621365 3.483764 3.845877 3.678934 1.771583 2.217736 2.149649 0.986675 1.547963 0.000000 2.753988 1.777298 3.212706 3.476387 3.680211 4.585141 4.418747 5.268135 3.247348 3.791602 2.848025 3.018527 4.063175 3.776129 4.092898 2.781401 3.267249 3.068864 0.000000 3.041625 2.168166 3.717631 3.967072 3.723552 4.673995 4.104796 5.010954 3.378274 3.670337 3.169286 3.269086 3.452392 3.359038 3.552052 1.802623 2.318472 2.189280 0.982738 0.000000 3.026065 2.157050 3.429224 2.520132 3.233272 4.123623 3.720116 4.501896 3.017858 2.976980 1.886636 2.192007 3.775899 3.424104 3.636422 3.145421 3.555948 3.167666 0.976792 1.547615 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8973,-.189,-.3627;-2.3899,.1965,.3908;-3.5533,-.7693,.0425;.4172,-2.2353,1.8026;-.6631,-1.5172,-1.212;-.8271,-2.28,-1.7796;2.9054,-.3235,.4821;3.534,-1.0151,.2416;-1.543,-1.1208,-1.0081;2.1321,-.7977,.8573;.5003,-1.4279,1.2804;.1006,-1.6269,.4044;1.2485,.5033,-1.638;.5757,-.2049,-1.5854;1.9238,.2358,-.9806;.0847,2.5366,-.1863;.8119,3.0063,.2401;.5184,1.8445,-.7399;-1.2202,.8227,1.5733;-.7484,1.4721,1.0064;-.6184,.0544,1.6132; 1.3452597 0.9552631 0.8496671 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= 238 RedAO= T EigKep= 2.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361155661752 -535.361155662 1 5.335142324158e+02 -2.045235894748e+03 5.867377796605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.26D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 9.89D-01 1.65D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.16D-02 1.69D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.65D-05 7.79D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.79D-08 3.39D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.00D-11 8.32D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.03D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.089 0.304 75.699 0.459 0.799 74.193 72.521 0.833 70.927 0.497 0.880 68.430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1796.600S Mon Apr 24 16:29:25 2023 -19.13193 -19.13088 -19.12346 -19.12318 -19.12091 -19.11358 -19.11307 -1.02962 -1.01780 -1.01411 -1.01107 -1.00768 -0.99438 -0.99235 -0.54962 -0.53981 -0.53198 -0.52818 -0.52580 -0.52242 -0.51943 -0.43350 -0.42135 -0.40949 -0.39890 -0.39679 -0.39097 -0.37491 -0.33223 -0.32882 -0.32364 -0.32194 -0.31987 -0.31570 -0.31395 0.00765 0.04512 0.05045 0.06272 0.07650 0.10174 0.10471 0.11250 0.11440 0.13516 0.14067 0.14865 0.15619 0.16136 0.16324 0.17045 0.17587 0.19046 0.19435 0.19735 0.21211 0.22429 0.22740 0.23202 0.23992 0.25185 0.26107 0.26575 0.27099 0.27461 0.27687 0.28383 0.28901 0.30256 0.30812 0.34934 0.36537 0.39796 0.41525 0.44161 0.47305 0.47457 0.50109 0.51539 0.52682 0.54387 0.55115 0.56211 0.56882 0.57572 0.59442 0.60959 0.62648 0.64641 0.65632 0.67595 0.91654 0.93551 0.95404 0.97067 0.98393 0.99956 1.01562 1.01878 1.02706 1.03628 1.05205 1.05836 1.06502 1.07405 1.07711 1.08422 1.09243 1.09729 1.10858 1.12550 1.13706 1.22971 1.23590 1.23982 1.24709 1.27424 1.28324 1.29473 1.31833 1.32792 1.35467 1.36656 1.37615 1.38685 1.39331 1.40548 1.44362 1.44637 1.46951 1.48076 1.51452 1.55386 1.57290 1.59582 1.62598 1.63051 1.63761 1.66808 1.67521 1.70351 1.71758 1.73892 1.76509 1.78563 1.81654 1.83856 2.02417 2.02707 2.03603 2.04306 2.05922 2.20297 2.26185 2.28586 2.29949 2.32887 2.33471 2.36395 2.42338 2.43471 2.54087 2.56339 2.57930 2.59347 2.60833 2.68323 2.68706 2.70601 2.71694 2.74843 2.76278 2.77353 2.79679 2.84557 3.06022 3.07472 3.08405 3.08730 3.09454 3.11455 3.12344 3.12614 3.14513 3.14650 3.16697 3.18274 3.18428 3.20456 3.28422 3.29901 3.31943 3.32337 3.33382 3.35646 3.36985 3.69060 3.69568 3.70173 3.71421 3.72961 3.74822 3.74960 3.89894 3.90834 3.91353 3.92023 3.92791 3.93274 3.94933 4.99874 5.00045 5.00931 5.01652 5.03059 5.05696 5.06461 5.34650 5.37454 5.39834 5.42379 5.43860 5.47436 5.49297 5.64712 5.65246 5.66017 5.67476 5.68459 5.73085 5.74038 49.86870 49.87190 49.90014 49.90506 49.92974 49.93237 49.96672 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 O H H H O H O H H H O H O H H O H H O H H -0.738702 0.404375 0.320795 0.339368 -0.753896 0.351831 -0.737754 0.324078 0.410326 0.402560 -0.705076 0.386140 -0.754303 0.385020 0.378612 -0.749166 0.316242 0.412283 -0.763094 0.404328 0.366035 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.013532 0.008260 -0.011116 0.020432 0.009329 -0.020642 0.007269 -0.00000 3.21245527e-01 -3.73989631e+00 5.37724350e-01 7.80885851e+01 3.03540734e-01 7.56991587e+01 4.58620558e-01 7.98802595e-01 7.41932135e+01 -13.2174 -2.4162 -0.0010 -0.0010 -0.0005 16.3033 41.3579 46.7255 55.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8558 46.5392 55.6001 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2993,2.4052,-1.6303;.9308,2.0215,-.9762;.2354,3.3411,-1.4036;-.7436,1.2083,2.534;-1.7299,.9024,-.5811;-2.6202,1.2275,-.7615;-.5975,-2.1444,1.9613;-1.4157,-2.4205,2.3921;-1.1061,1.5149,-1.038;-.5708,-1.1682,2.0612;-.4454,.6128,1.8354;-1.0288,.7845,1.0628;-.842,-1.7575,-.8162;-1.2098,-.851,-.8079;-.8108,-2.0075,.1305;1.8515,-1.3016,-1.1812;2.3057,-2.0037,-.6995;.8912,-1.5056,-1.0829;1.8551,1.0966,.2276;1.9178,.2359,-.2425;1.1493,.9601,.8889; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2993,2.4052,-1.6303;.9308,2.0215,-.9762;.2354,3.3411,-1.4036;-.7436,1.2083,2.534;-1.7299,.9024,-.5811;-2.6202,1.2275,-.7615;-.5975,-2.1444,1.9613;-1.4157,-2.4205,2.3921;-1.1061,1.5149,-1.038;-.5708,-1.1682,2.0612;-.4454,.6128,1.8355;-1.0288,.7845,1.0628;-.842,-1.7575,-.8162;-1.2098,-.851,-.8079;-.8108,-2.0075,.1305;1.8515,-1.3016,-1.1812;2.3057,-2.0037,-.6995;.8912,-1.5056,-1.0829;1.8551,1.0966,.2276;1.9178,.2359,-.2425;1.1493,.9601,.8889; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF103 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 389.6322996107 21 21 21 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) -0.0181706370 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986817 0.000000 0.965064 1.551610 0.000000 4.456657 3.973218 4.583860 0.000000 2.734430 2.913379 3.238247 3.281840 0.000000 3.265793 3.644982 3.610261 3.792413 0.964802 0.000000 5.865398 5.321582 6.488963 3.404396 4.126638 4.782750 0.000000 6.512180 6.048356 7.094299 3.693224 4.469944 4.970325 0.964995 0.000000 1.766009 2.099855 2.295305 3.603430 0.986413 1.565721 4.758646 5.229589 0.000000 5.210885 4.653429 5.743515 2.429212 3.551440 4.231686 0.981683 1.546503 4.134051 0.000000 3.972222 3.432696 4.289290 0.965166 2.752050 3.442670 2.764287 3.233022 3.083343 1.799631 0.000000 3.412245 3.086668 3.770599 1.557368 1.791103 2.461121 3.093781 3.491203 2.225506 2.240389 0.983255 0.000000 4.392420 4.177174 5.244151 4.475385 2.813985 3.474939 2.814911 3.325920 3.290465 2.949570 3.578629 3.166510 0.000000 3.681993 3.586343 4.474086 3.953014 1.842928 2.512304 3.117045 3.570077 2.379325 2.956429 3.116788 2.491390 0.978268 0.000000 4.879007 4.526641 5.661729 4.015316 3.133470 3.812476 1.848265 2.377276 3.722853 2.118887 3.147458 2.951568 0.979603 1.541802 0.000000 4.043712 3.454387 4.920966 5.180458 4.247888 5.154521 4.072280 4.969426 4.086655 4.049500 4.247449 4.205149 2.756107 3.116786 3.050693 0.000000 4.932649 4.262581 5.774874 5.483753 4.974572 5.891520 3.940662 4.856035 4.912848 4.073589 4.565198 4.690291 3.159521 3.701332 3.225178 0.965049 0.000000 3.993016 3.528893 4.901320 4.808309 3.594482 4.461273 3.448426 4.270204 3.621365 3.483764 3.845877 3.678934 1.771583 2.217736 2.149649 0.986675 1.547963 0.000000 2.753988 1.777298 3.212706 3.476387 3.680211 4.585141 4.418747 5.268135 3.247348 3.791602 2.848025 3.018527 4.063175 3.776129 4.092898 2.781401 3.267249 3.068864 0.000000 3.041625 2.168166 3.717631 3.967072 3.723552 4.673995 4.104796 5.010954 3.378274 3.670337 3.169286 3.269086 3.452392 3.359038 3.552052 1.802623 2.318472 2.189280 0.982738 0.000000 3.026065 2.157050 3.429224 2.520132 3.233272 4.123623 3.720116 4.501896 3.017858 2.976980 1.886636 2.192007 3.775899 3.424104 3.636422 3.145421 3.555948 3.167666 0.976792 1.547615 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8973,-.189,-.3627;-2.3899,.1965,.3908;-3.5533,-.7693,.0425;.4172,-2.2353,1.8026;-.6631,-1.5172,-1.212;-.8271,-2.28,-1.7796;2.9054,-.3235,.4821;3.534,-1.0151,.2416;-1.543,-1.1208,-1.0081;2.1321,-.7977,.8573;.5003,-1.4279,1.2804;.1006,-1.6269,.4044;1.2485,.5033,-1.638;.5757,-.2049,-1.5854;1.9238,.2358,-.9806;.0847,2.5366,-.1863;.8119,3.0063,.2401;.5184,1.8445,-.7399;-1.2202,.8227,1.5733;-.7484,1.4721,1.0064;-.6184,.0544,1.6132; 1.3452597 0.9552631 0.8496671 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= 238 RedAO= T EigKep= 2.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361155661757 -535.361155662 1 5.335142280434e+02 -2.045235893564e+03 5.867377828488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT45.600S Mon Apr 24 16:29:31 2023 -19.13193 -19.13088 -19.12346 -19.12318 -19.12091 -19.11358 -19.11307 -1.02962 -1.01780 -1.01411 -1.01107 -1.00768 -0.99438 -0.99235 -0.54962 -0.53981 -0.53198 -0.52818 -0.52580 -0.52242 -0.51943 -0.43350 -0.42135 -0.40949 -0.39890 -0.39679 -0.39097 -0.37491 -0.33223 -0.32882 -0.32364 -0.32194 -0.31987 -0.31570 -0.31395 0.00765 0.04512 0.05045 0.06272 0.07650 0.10174 0.10471 0.11250 0.11440 0.13516 0.14067 0.14865 0.15619 0.16136 0.16324 0.17045 0.17587 0.19046 0.19435 0.19735 0.21211 0.22429 0.22740 0.23202 0.23992 0.25185 0.26107 0.26575 0.27099 0.27461 0.27687 0.28383 0.28901 0.30256 0.30812 0.34934 0.36537 0.39796 0.41525 0.44161 0.47305 0.47457 0.50109 0.51539 0.52682 0.54387 0.55115 0.56211 0.56882 0.57572 0.59442 0.60959 0.62648 0.64641 0.65632 0.67595 0.91654 0.93551 0.95404 0.97067 0.98393 0.99956 1.01562 1.01878 1.02706 1.03628 1.05205 1.05836 1.06502 1.07405 1.07711 1.08422 1.09243 1.09729 1.10858 1.12550 1.13706 1.22971 1.23590 1.23982 1.24709 1.27424 1.28324 1.29473 1.31833 1.32792 1.35467 1.36656 1.37615 1.38685 1.39331 1.40548 1.44362 1.44637 1.46951 1.48076 1.51452 1.55386 1.57290 1.59582 1.62598 1.63051 1.63761 1.66808 1.67521 1.70351 1.71758 1.73892 1.76509 1.78563 1.81654 1.83856 2.02417 2.02707 2.03603 2.04306 2.05922 2.20297 2.26185 2.28586 2.29949 2.32887 2.33471 2.36395 2.42338 2.43471 2.54087 2.56339 2.57930 2.59347 2.60833 2.68323 2.68706 2.70601 2.71694 2.74843 2.76278 2.77353 2.79679 2.84557 3.06022 3.07472 3.08405 3.08730 3.09454 3.11455 3.12344 3.12614 3.14513 3.14650 3.16697 3.18274 3.18428 3.20456 3.28422 3.29901 3.31943 3.32337 3.33382 3.35646 3.36985 3.69060 3.69568 3.70173 3.71421 3.72961 3.74822 3.74960 3.89894 3.90834 3.91353 3.92023 3.92791 3.93274 3.94933 4.99874 5.00045 5.00931 5.01652 5.03059 5.05696 5.06461 5.34650 5.37454 5.39834 5.42379 5.43860 5.47436 5.49297 5.64712 5.65246 5.66017 5.67476 5.68459 5.73085 5.74038 49.86870 49.87190 49.90014 49.90506 49.92974 49.93237 49.96672 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 O H H H O H O H H H O H O H H O H H O H H -0.738702 0.404375 0.320795 0.339368 -0.753896 0.351831 -0.737754 0.324078 0.410325 0.402560 -0.705076 0.386140 -0.754303 0.385020 0.378612 -0.749166 0.316242 0.412283 -0.763094 0.404327 0.366035 0.00000 0.8165 -9.5059 1.3668 9.6383 -45.0848 -35.1653 -55.3539 6.2767 2.6043 1.9028 0.1165 10.0360 -10.1525 6.2767 2.6043 1.9028 -1.8270 -42.1575 2.2130 16.0615 -45.4059 3.2483 -3.9490 -31.8114 9.5243 -0.1548 -746.7385 -456.6357 -438.6615 2.0532 -53.7296 56.1513 31.5405 47.6270 -3.1195 -188.9441 -258.1292 -119.4320 -2.0475 26.6464 11.1050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF103water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611557 RMSD=9.646e-10 Dipole=-2.6514042,1.6190082,2.1744051 Quadrupole=1.0189996,3.3115183,-4.3305179,-7.6596936,-2.8897506,-1.2064117 PG=C01 [X(H14O7)] 0 0.2993074369 2.4052097567 -1.6302901628 0 0.9307571328 2.0214795083 -0.9762027728 0 0.2354051079 3.3410814581 -1.4035532242 0 -0.7436102441 1.2082866875 2.5340208286 0 -1.7299388536 0.9023821887 -0.5811116345 0 -2.620216623 1.2275157262 -0.7614880227 0 -0.5975357198 -2.1444090629 1.9613013434 0 -1.4156945169 -2.4204967936 2.3921236251 0 -1.1061302517 1.5148619213 -1.0379956394 0 -0.5707767704 -1.1681891756 2.0611991555 0 -0.4453527658 0.6128152897 1.8354498515 0 -1.0287589549 0.7844550656 1.0628134063 0 -0.8420025791 -1.7574742023 -0.8161505797 0 -1.2098446699 -0.8510350659 -0.8078557414 0 -0.810795891 -2.0075021091 0.1304927026 0 1.851519354 -1.3016163045 -1.1811962206 0 2.3057455535 -2.0037479152 -0.6995231824 0 0.8911707682 -1.5055777042 -1.0829208119 0 1.8550642066 1.0966210098 0.2275753706 0 1.9177929718 0.2358784498 -0.2424907884 0 1.1492677641 0.9600818771 0.8888849361 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2993,2.4052,-1.6303;.9308,2.0215,-.9762;.2354,3.3411,-1.4036;-.7436,1.2083,2.534;-1.7299,.9024,-.5811;-2.6202,1.2275,-.7615;-.5975,-2.1444,1.9613;-1.4157,-2.4205,2.3921;-1.1061,1.5149,-1.038;-.5708,-1.1682,2.0612;-.4454,.6128,1.8355;-1.0288,.7845,1.0628;-.842,-1.7575,-.8162;-1.2098,-.851,-.8079;-.8108,-2.0075,.1305;1.8515,-1.3016,-1.1812;2.3057,-2.0037,-.6995;.8912,-1.5056,-1.0829;1.8551,1.0966,.2276;1.9178,.2359,-.2425;1.1493,.9601,.8889; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF103 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 389.6322996107 21 21 21 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) -0.0181706370 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986817 0.000000 0.965064 1.551610 0.000000 4.456657 3.973218 4.583860 0.000000 2.734430 2.913379 3.238247 3.281840 0.000000 3.265793 3.644982 3.610261 3.792413 0.964802 0.000000 5.865398 5.321582 6.488963 3.404396 4.126638 4.782750 0.000000 6.512180 6.048356 7.094299 3.693224 4.469944 4.970325 0.964995 0.000000 1.766009 2.099855 2.295305 3.603430 0.986413 1.565721 4.758646 5.229589 0.000000 5.210885 4.653429 5.743515 2.429212 3.551440 4.231686 0.981683 1.546503 4.134051 0.000000 3.972222 3.432696 4.289290 0.965166 2.752050 3.442670 2.764287 3.233022 3.083343 1.799631 0.000000 3.412245 3.086668 3.770599 1.557368 1.791103 2.461121 3.093781 3.491203 2.225506 2.240389 0.983255 0.000000 4.392420 4.177174 5.244151 4.475385 2.813985 3.474939 2.814911 3.325920 3.290465 2.949570 3.578629 3.166510 0.000000 3.681993 3.586343 4.474086 3.953014 1.842928 2.512304 3.117045 3.570077 2.379325 2.956429 3.116788 2.491390 0.978268 0.000000 4.879007 4.526641 5.661729 4.015316 3.133470 3.812476 1.848265 2.377276 3.722853 2.118887 3.147458 2.951568 0.979603 1.541802 0.000000 4.043712 3.454387 4.920966 5.180458 4.247888 5.154521 4.072280 4.969426 4.086655 4.049500 4.247449 4.205149 2.756107 3.116786 3.050693 0.000000 4.932649 4.262581 5.774874 5.483753 4.974572 5.891520 3.940662 4.856035 4.912848 4.073589 4.565198 4.690291 3.159521 3.701332 3.225178 0.965049 0.000000 3.993016 3.528893 4.901320 4.808309 3.594482 4.461273 3.448426 4.270204 3.621365 3.483764 3.845877 3.678934 1.771583 2.217736 2.149649 0.986675 1.547963 0.000000 2.753988 1.777298 3.212706 3.476387 3.680211 4.585141 4.418747 5.268135 3.247348 3.791602 2.848025 3.018527 4.063175 3.776129 4.092898 2.781401 3.267249 3.068864 0.000000 3.041625 2.168166 3.717631 3.967072 3.723552 4.673995 4.104796 5.010954 3.378274 3.670337 3.169286 3.269086 3.452392 3.359038 3.552052 1.802623 2.318472 2.189280 0.982738 0.000000 3.026065 2.157050 3.429224 2.520132 3.233272 4.123623 3.720116 4.501896 3.017858 2.976980 1.886636 2.192007 3.775899 3.424104 3.636422 3.145421 3.555948 3.167666 0.976792 1.547615 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8973,-.189,-.3627;-2.3899,.1965,.3908;-3.5533,-.7693,.0425;.4172,-2.2353,1.8026;-.6631,-1.5172,-1.212;-.8271,-2.28,-1.7796;2.9054,-.3235,.4821;3.534,-1.0151,.2416;-1.543,-1.1208,-1.0081;2.1321,-.7977,.8573;.5003,-1.4279,1.2804;.1006,-1.6269,.4044;1.2485,.5033,-1.638;.5757,-.2049,-1.5854;1.9238,.2358,-.9806;.0847,2.5366,-.1863;.8119,3.0063,.2401;.5184,1.8445,-.7399;-1.2202,.8227,1.5733;-.7484,1.4721,1.0064;-.6184,.0544,1.6132; 1.3452597 0.9552631 0.8496671 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= 238 RedAO= T EigKep= 2.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361155661757 -535.361155662 1 5.335142280434e+02 -2.045235893564e+03 5.867377828488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.8544 157.85 0.0543 0.000 35 36 0.68904 -535.072511659 2 Singlet-A 7.9096 156.75 0.0228 0.000 34 36 0.68822 3 Singlet-A 7.9946 155.09 0.0359 0.000 32 38 0.10176 33 36 0.67310 33 37 -0.11258 4 Singlet-A 8.0397 154.21 0.0461 0.000 31 36 -0.25531 31 37 -0.11806 32 36 0.61359 5 Singlet-A 8.0982 153.10 0.0958 0.000 30 36 0.19292 31 36 0.59403 32 36 0.25303 6 Singlet-A 8.1707 151.74 0.1281 0.000 30 36 0.65009 31 36 -0.19062 7 Singlet-A 8.2646 150.02 0.0964 0.000 29 36 0.67534 8 Singlet-A 8.9285 138.86 0.0319 0.000 32 38 0.16181 33 37 -0.10752 33 38 0.20526 34 37 -0.23116 34 38 0.22890 35 37 0.36804 35 38 -0.33587 9 Singlet-A 8.9840 138.01 0.0163 0.000 31 36 0.13783 31 37 -0.19570 32 37 0.12144 33 37 0.12805 34 37 0.37240 35 37 0.45157 10 Singlet-A 9.0252 137.38 0.0221 0.000 32 36 -0.14859 32 37 -0.38686 32 38 -0.20591 32 40 0.16061 33 36 0.13657 33 37 0.41986 33 38 0.11556 33 40 -0.13941 11 Singlet-A 9.0610 136.83 0.0208 0.000 31 37 -0.20277 32 37 -0.15032 32 38 0.11018 33 37 -0.17813 33 38 0.23473 34 37 0.43028 35 37 -0.28427 35 38 -0.15923 12 Singlet-A 9.1056 136.16 0.0115 0.000 31 37 -0.16802 33 38 0.11007 34 37 -0.11254 34 38 0.40961 35 38 0.49488 13 Singlet-A 9.1426 135.61 0.0454 0.000 31 36 -0.12925 31 37 0.47368 31 40 0.11497 32 37 -0.21773 33 37 -0.22118 34 37 0.23216 35 37 0.19354 35 38 0.15022 14 Singlet-A 9.1686 135.23 0.0214 0.000 31 37 0.13151 32 37 0.15295 32 38 -0.11952 33 38 -0.30931 34 37 0.11851 34 38 0.48218 35 37 -0.11455 35 38 -0.23311 15 Singlet-A 9.2786 133.62 0.0225 0.000 29 36 -0.12716 29 37 0.30905 30 37 0.39854 30 39 -0.10953 31 38 -0.15253 31 39 -0.12597 32 37 -0.19090 33 37 -0.11488 33 38 -0.18012 35 39 0.13666 16 Singlet-A 9.2978 133.35 0.0022 0.000 29 37 0.17354 30 37 0.16593 30 38 -0.14268 31 37 0.15720 31 38 -0.13133 32 37 0.30201 32 38 -0.25734 33 38 0.41919 17 Singlet-A 9.3088 133.19 0.0208 0.000 29 37 0.10376 31 37 0.17821 31 38 0.10823 32 37 0.14410 32 38 0.48374 33 37 0.36819 34 39 0.10534 18 Singlet-A 9.3696 132.33 0.0175 0.000 29 37 -0.22536 29 38 -0.12386 29 39 0.12984 30 36 0.11093 30 37 0.15456 30 38 0.40560 30 39 -0.13739 32 37 0.12137 32 38 -0.14463 33 38 0.10692 34 39 0.20465 35 39 0.25035 19 Singlet-A 9.4081 131.78 0.0346 0.000 28 36 0.29166 29 37 0.24463 30 37 -0.34400 35 39 0.42975 20 Singlet-A 9.4377 131.37 0.0030 0.000 29 37 0.37490 29 38 -0.12191 30 38 0.25248 30 39 -0.10825 31 38 0.31197 32 38 -0.13800 34 39 -0.13613 35 39 -0.29994 PT1701.400S Mon Apr 24 16:33:06 2023 -19.13193 -19.13088 -19.12346 -19.12318 -19.12091 -19.11358 -19.11307 -1.02962 -1.01780 -1.01411 -1.01107 -1.00768 -0.99438 -0.99235 -0.54962 -0.53981 -0.53198 -0.52818 -0.52580 -0.52242 -0.51943 -0.43350 -0.42135 -0.40949 -0.39890 -0.39679 -0.39097 -0.37491 -0.33223 -0.32882 -0.32364 -0.32194 -0.31987 -0.31570 -0.31395 0.00765 0.04512 0.05045 0.06272 0.07650 0.10174 0.10471 0.11250 0.11440 0.13516 0.14067 0.14865 0.15619 0.16136 0.16324 0.17045 0.17587 0.19046 0.19435 0.19735 0.21211 0.22429 0.22740 0.23202 0.23992 0.25185 0.26107 0.26575 0.27099 0.27461 0.27687 0.28383 0.28901 0.30256 0.30812 0.34934 0.36537 0.39796 0.41525 0.44161 0.47305 0.47457 0.50109 0.51539 0.52682 0.54387 0.55115 0.56211 0.56882 0.57572 0.59442 0.60959 0.62648 0.64641 0.65632 0.67595 0.91654 0.93551 0.95404 0.97067 0.98393 0.99956 1.01562 1.01878 1.02706 1.03628 1.05205 1.05836 1.06502 1.07405 1.07711 1.08422 1.09243 1.09729 1.10858 1.12550 1.13706 1.22971 1.23590 1.23982 1.24709 1.27424 1.28324 1.29473 1.31833 1.32792 1.35467 1.36656 1.37615 1.38685 1.39331 1.40548 1.44362 1.44637 1.46951 1.48076 1.51452 1.55386 1.57290 1.59582 1.62598 1.63051 1.63761 1.66808 1.67521 1.70351 1.71758 1.73892 1.76509 1.78563 1.81654 1.83856 2.02417 2.02707 2.03603 2.04306 2.05922 2.20297 2.26185 2.28586 2.29949 2.32887 2.33471 2.36395 2.42338 2.43471 2.54087 2.56339 2.57930 2.59347 2.60833 2.68323 2.68706 2.70601 2.71694 2.74843 2.76278 2.77353 2.79679 2.84557 3.06022 3.07472 3.08405 3.08730 3.09454 3.11455 3.12344 3.12614 3.14513 3.14650 3.16697 3.18274 3.18428 3.20456 3.28422 3.29901 3.31943 3.32337 3.33382 3.35646 3.36985 3.69060 3.69568 3.70173 3.71421 3.72961 3.74822 3.74960 3.89894 3.90834 3.91353 3.92023 3.92791 3.93274 3.94933 4.99874 5.00045 5.00931 5.01652 5.03059 5.05696 5.06461 5.34650 5.37454 5.39834 5.42379 5.43860 5.47436 5.49297 5.64712 5.65246 5.66017 5.67476 5.68459 5.73085 5.74038 49.86870 49.87190 49.90014 49.90506 49.92974 49.93237 49.96672 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 O H H H O H O H H H O H O H H O H H O H H -0.738702 0.404375 0.320795 0.339368 -0.753896 0.351831 -0.737754 0.324078 0.410325 0.402560 -0.705076 0.386140 -0.754303 0.385020 0.378612 -0.749166 0.316242 0.412283 -0.763094 0.404327 0.366035 -0.00000 0.8165 -9.5059 1.3668 9.6383 -45.0848 -35.1653 -55.3539 6.2767 2.6043 1.9028 0.1165 10.0360 -10.1525 6.2767 2.6043 1.9028 -1.8270 -42.1575 2.2130 16.0615 -45.4059 3.2483 -3.9490 -31.8114 9.5243 -0.1548 -746.7385 -456.6357 -438.6615 2.0532 -53.7296 56.1513 31.5405 47.6270 -3.1195 -188.9441 -258.1292 -119.4320 -2.0475 26.6464 11.1050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF103 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611557 RMSD=9.646e-10 PG=C01 [X(H14O7)] 0 0.2993074369 2.4052097567 -1.6302901628 0 0.9307571328 2.0214795083 -0.9762027728 0 0.2354051079 3.3410814581 -1.4035532242 0 -0.7436102441 1.2082866875 2.5340208286 0 -1.7299388536 0.9023821887 -0.5811116345 0 -2.620216623 1.2275157262 -0.7614880227 0 -0.5975357198 -2.1444090629 1.9613013434 0 -1.4156945169 -2.4204967936 2.3921236251 0 -1.1061302517 1.5148619213 -1.0379956394 0 -0.5707767704 -1.1681891756 2.0611991555 0 -0.4453527658 0.6128152897 1.8354498515 0 -1.0287589549 0.7844550656 1.0628134063 0 -0.8420025791 -1.7574742023 -0.8161505797 0 -1.2098446699 -0.8510350659 -0.8078557414 0 -0.810795891 -2.0075021091 0.1304927026 0 1.851519354 -1.3016163045 -1.1811962206 0 2.3057455535 -2.0037479152 -0.6995231824 0 0.8911707682 -1.5055777042 -1.0829208119 0 1.8550642066 1.0966210098 0.2275753706 0 1.9177929718 0.2358784498 -0.2424907884 0 1.1492677641 0.9600818771 0.8888849361 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2993,2.4052,-1.6303;.9308,2.0215,-.9762;.2354,3.3411,-1.4036;-.7436,1.2083,2.534;-1.7299,.9024,-.5811;-2.6202,1.2275,-.7615;-.5975,-2.1444,1.9613;-1.4157,-2.4205,2.3921;-1.1061,1.5149,-1.038;-.5708,-1.1682,2.0612;-.4454,.6128,1.8355;-1.0288,.7845,1.0628;-.842,-1.7575,-.8162;-1.2098,-.851,-.8079;-.8108,-2.0075,.1305;1.8515,-1.3016,-1.1812;2.3057,-2.0037,-.6995;.8912,-1.5056,-1.0829;1.8551,1.0966,.2276;1.9178,.2359,-.2425;1.1493,.9601,.8889; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF103 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 441 A 399 A 399 560 441 35 35 389.6322996107 21 21 21 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) -0.0181706370 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986817 0.000000 0.965064 1.551610 0.000000 4.456657 3.973218 4.583860 0.000000 2.734430 2.913379 3.238247 3.281840 0.000000 3.265793 3.644982 3.610261 3.792413 0.964802 0.000000 5.865398 5.321582 6.488963 3.404396 4.126638 4.782750 0.000000 6.512180 6.048356 7.094299 3.693224 4.469944 4.970325 0.964995 0.000000 1.766009 2.099855 2.295305 3.603430 0.986413 1.565721 4.758646 5.229589 0.000000 5.210885 4.653429 5.743515 2.429212 3.551440 4.231686 0.981683 1.546503 4.134051 0.000000 3.972222 3.432696 4.289290 0.965166 2.752050 3.442670 2.764287 3.233022 3.083343 1.799631 0.000000 3.412245 3.086668 3.770599 1.557368 1.791103 2.461121 3.093781 3.491203 2.225506 2.240389 0.983255 0.000000 4.392420 4.177174 5.244151 4.475385 2.813985 3.474939 2.814911 3.325920 3.290465 2.949570 3.578629 3.166510 0.000000 3.681993 3.586343 4.474086 3.953014 1.842928 2.512304 3.117045 3.570077 2.379325 2.956429 3.116788 2.491390 0.978268 0.000000 4.879007 4.526641 5.661729 4.015316 3.133470 3.812476 1.848265 2.377276 3.722853 2.118887 3.147458 2.951568 0.979603 1.541802 0.000000 4.043712 3.454387 4.920966 5.180458 4.247888 5.154521 4.072280 4.969426 4.086655 4.049500 4.247449 4.205149 2.756107 3.116786 3.050693 0.000000 4.932649 4.262581 5.774874 5.483753 4.974572 5.891520 3.940662 4.856035 4.912848 4.073589 4.565198 4.690291 3.159521 3.701332 3.225178 0.965049 0.000000 3.993016 3.528893 4.901320 4.808309 3.594482 4.461273 3.448426 4.270204 3.621365 3.483764 3.845877 3.678934 1.771583 2.217736 2.149649 0.986675 1.547963 0.000000 2.753988 1.777298 3.212706 3.476387 3.680211 4.585141 4.418747 5.268135 3.247348 3.791602 2.848025 3.018527 4.063175 3.776129 4.092898 2.781401 3.267249 3.068864 0.000000 3.041625 2.168166 3.717631 3.967072 3.723552 4.673995 4.104796 5.010954 3.378274 3.670337 3.169286 3.269086 3.452392 3.359038 3.552052 1.802623 2.318472 2.189280 0.982738 0.000000 3.026065 2.157050 3.429224 2.520132 3.233272 4.123623 3.720116 4.501896 3.017858 2.976980 1.886636 2.192007 3.775899 3.424104 3.636422 3.145421 3.555948 3.167666 0.976792 1.547615 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8973,-.189,-.3627;-2.3899,.1965,.3908;-3.5533,-.7693,.0425;.4172,-2.2353,1.8026;-.6631,-1.5172,-1.212;-.8271,-2.28,-1.7796;2.9054,-.3235,.4821;3.534,-1.0151,.2416;-1.543,-1.1208,-1.0081;2.1321,-.7977,.8573;.5003,-1.4279,1.2804;.1006,-1.6269,.4044;1.2485,.5033,-1.638;.5757,-.2049,-1.5854;1.9238,.2358,-.9806;.0847,2.5366,-.1863;.8119,3.0063,.2401;.5184,1.8445,-.7399;-1.2202,.8227,1.5733;-.7484,1.4721,1.0064;-.6184,.0544,1.6132; 1.3452597 0.9552631 0.8496671 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= 399 RedAO= T EigKep= 1.71D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366656647577 -535.380196217628 -0.013539570050 -535.380259054420 -0.000062836793 -535.380271135874 -0.000012081454 -535.380277742993 -0.000006607119 -535.380277791073 -0.000000048080 -535.380277799423 -0.000000008350 -535.380277799700 -0.000000000277 -535.380277800 8 5.334662805233e+02 -2.045365501988e+03 5.868962166557e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT508.500S Mon Apr 24 16:34:11 2023 -19.13163 -19.13056 -19.12321 -19.12299 -19.12068 -19.11348 -19.11295 -1.02869 -1.01679 -1.01303 -1.01003 -1.00654 -0.99329 -0.99121 -0.54859 -0.53871 -0.53081 -0.52698 -0.52463 -0.52137 -0.51835 -0.43350 -0.42151 -0.40965 -0.39913 -0.39707 -0.39115 -0.37518 -0.33249 -0.32899 -0.32387 -0.32220 -0.32005 -0.31599 -0.31417 0.00651 0.04345 0.04876 0.06100 0.07458 0.10024 0.10324 0.11146 0.11385 0.13444 0.13954 0.14764 0.15423 0.15974 0.16187 0.16858 0.17378 0.18751 0.19158 0.19367 0.20913 0.22027 0.22474 0.22854 0.23608 0.24794 0.25722 0.26337 0.26726 0.27263 0.27356 0.28157 0.28518 0.29628 0.29948 0.33759 0.35083 0.38304 0.39449 0.42178 0.45480 0.45875 0.48149 0.49467 0.49989 0.50458 0.51720 0.52967 0.53196 0.53902 0.54257 0.55960 0.56430 0.57017 0.59645 0.61496 0.61956 0.62984 0.64721 0.65805 0.66762 0.68104 0.69267 0.70049 0.72788 0.73128 0.75264 0.75754 0.78065 0.78159 0.79438 0.82712 0.83114 0.83774 0.85307 0.86723 0.87255 0.88283 0.88991 0.90045 0.91207 0.91429 0.93405 0.93832 0.94146 0.95564 0.95875 0.97317 0.98629 0.99600 1.00606 1.01438 1.02188 1.02800 1.04246 1.05198 1.05431 1.05897 1.08304 1.09281 1.09409 1.10199 1.12130 1.12347 1.13167 1.14078 1.15927 1.17299 1.18721 1.20832 1.20949 1.22415 1.24173 1.25910 1.26334 1.27732 1.29123 1.30764 1.32157 1.34345 1.36045 1.37151 1.37748 1.38788 1.40266 1.41081 1.42900 1.46630 1.48157 1.50548 1.52612 1.53645 1.55040 1.55834 1.56439 1.58000 1.58750 1.60844 1.61468 1.63151 1.64286 1.68398 1.73284 1.76607 1.76999 1.82557 1.84305 1.87938 1.89699 1.91665 2.03208 2.06718 2.08072 2.14662 2.18810 2.20034 2.23577 2.24358 2.28608 2.32514 2.34417 2.68899 2.72102 2.72455 2.73808 2.74373 2.75658 2.76870 2.78335 2.81585 2.83214 2.84715 2.88829 2.94283 2.99315 3.08886 3.10686 3.11421 3.12825 3.16595 3.19625 3.21617 3.22630 3.25012 3.26982 3.28387 3.28963 3.29560 3.29898 3.32034 3.35089 3.36317 3.38649 3.41172 3.41443 3.42823 3.44946 3.46234 3.47210 3.47811 3.48640 3.49194 3.51193 3.51735 3.53883 3.55259 3.55536 3.57712 3.60448 3.64249 3.77113 3.80518 3.83130 3.85372 3.87231 3.93767 3.95037 4.01010 4.01315 4.02637 4.04285 4.06623 4.12991 4.13809 4.13983 4.15764 4.16924 4.19400 4.22720 4.25495 4.26853 4.30345 4.31953 4.34155 4.34650 4.37450 4.38134 4.43061 4.63807 4.64081 4.64462 4.65005 4.65578 4.74468 4.76617 4.82635 4.85189 4.85891 4.87531 4.88683 4.89676 4.90666 5.01964 5.02545 5.02741 5.03614 5.03986 5.14509 5.15471 5.16035 5.17615 5.18363 5.20274 5.21636 5.22553 5.26896 5.28055 5.28325 5.28439 5.29318 5.31399 5.32244 5.33678 5.34249 5.36386 5.37810 5.38788 5.39443 5.40312 5.41617 5.42022 5.42924 5.45036 5.45488 5.47536 5.53927 5.55552 5.57479 5.58383 5.59545 5.59878 5.60105 5.61112 5.61297 5.63380 5.67866 5.69020 5.69690 5.71788 5.75008 5.75689 5.78789 5.79002 5.84059 5.85803 5.89096 5.91295 5.94076 6.92357 6.93423 6.95870 6.96965 6.99442 6.99591 7.00373 7.00466 7.02797 7.03637 7.07953 7.08885 7.10165 7.16614 14.34843 14.36160 14.37180 14.37601 14.37854 14.38068 14.38373 14.39306 14.40256 14.40576 14.40785 14.41633 14.43543 14.43970 14.45834 14.46154 14.47282 14.47669 14.49275 14.50218 14.52090 14.67137 14.67175 14.68027 14.68144 14.68751 14.69795 14.70834 15.05833 15.05917 15.06507 15.06769 15.07399 15.08318 15.08660 50.00352 50.01244 50.01708 50.02684 50.03548 50.07087 50.07937 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 O H H H O H O H H H O H O H H O H H O H H -0.793727 0.487411 0.291752 0.295229 -0.731949 0.302171 -0.775680 0.291529 0.451080 0.466503 -0.713768 0.436204 -0.823921 0.411171 0.418238 -0.793475 0.291815 0.485233 -0.841344 0.450932 0.394596 -0.00000 0.7302 -9.1128 1.2817 9.2314 -44.6050 -35.0830 -54.5048 6.1026 2.6125 1.8390 0.1259 9.6479 -9.7738 6.1026 2.6125 1.8390 -1.5445 -40.4233 2.0797 15.1631 -43.3679 2.7794 -4.2268 -30.8998 9.2310 -0.2068 -741.2272 -454.2417 -432.4029 3.6208 -51.2111 53.7149 31.4074 45.0927 -3.6647 -189.1117 -255.1379 -118.5468 -1.5122 26.1826 10.8313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF103 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802778 RMSD=7.776e-09 Dipole=-2.543799,1.5660864,2.0657185 Quadrupole=0.9441924,3.1879151,-4.1321074,-7.4368462,-2.7463941,-1.2023821 PG=C01 [X(H14O7)] 0 0.2993074369 2.4052097567 -1.6302901628 0 0.9307571328 2.0214795083 -0.9762027728 0 0.2354051079 3.3410814581 -1.4035532242 0 -0.7436102441 1.2082866875 2.5340208286 0 -1.7299388536 0.9023821887 -0.5811116345 0 -2.620216623 1.2275157262 -0.7614880227 0 -0.5975357198 -2.1444090629 1.9613013434 0 -1.4156945169 -2.4204967936 2.3921236251 0 -1.1061302517 1.5148619213 -1.0379956394 0 -0.5707767704 -1.1681891756 2.0611991555 0 -0.4453527658 0.6128152897 1.8354498515 0 -1.0287589549 0.7844550656 1.0628134063 0 -0.8420025791 -1.7574742023 -0.8161505797 0 -1.2098446699 -0.8510350659 -0.8078557414 0 -0.810795891 -2.0075021091 0.1304927026 0 1.851519354 -1.3016163045 -1.1811962206 0 2.3057455535 -2.0037479152 -0.6995231824 0 0.8911707682 -1.5055777042 -1.0829208119 0 1.8550642066 1.0966210098 0.2275753706 0 1.9177929718 0.2358784498 -0.2424907884 0 1.1492677641 0.9600818771 0.8888849361