Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF33 gas 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 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:1.1075,1.2151,-1.528;1.5748,1.1522,-.6752;.7553,.326,-1.6935;1.155,2.0581,1.3131;-.1454,-.757,1.914;-.8981,-.4415,1.3274;-1.9557,.0276,.2293;-1.7361,.966,.0301;-.4889,-.8173,2.8071;-1.6795,-.4551,-.563;1.7195,1.2866,1.2205;1.1817,.5525,1.5589;-.2444,-1.3221,-1.728;.1322,-1.9464,-1.0652;-.269,-1.7854,-2.5661;.6312,-2.8316,.3152;.0602,-3.5737,.5208;.4593,-2.1676,1.0143;-.9455,2.4478,-.4016;-1.3872,3.0884,-.9602;-.1886,2.083,-.9288; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071370/Gau-38726.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071370/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF33/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF33 gas 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 3 4 5 5 5 5 6 7 7 8 11 13 13 14 16 16 19 19 2 3 21 11 13 11 6 9 12 18 7 8 10 19 12 14 15 16 17 18 20 21 0.9745 0.9705 1.6709 1.906 1.9279 0.9605 1.0051 0.9587 1.8979 1.7791 1.5952 0.9841 0.968 1.7342 0.9709 0.9853 0.958 1.7141 0.9587 0.9793 0.9579 0.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 6 6 6 9 9 12 6 6 8 2 2 4 3 3 14 14 14 17 5 8 8 20 1 1 1 2 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 21 21 11 9 12 18 12 18 18 8 10 10 4 12 12 14 15 15 17 18 18 16 20 21 21 105.3185 95.2655 104.8045 154.4552 107.159 101.4101 102.0189 117.9221 122.8906 102.4024 105.7716 103.1548 104.2444 96.1924 104.553 104.3684 109.3533 116.2583 106.9683 113.5237 99.9989 105.4996 163.3833 120.4253 99.5499 106.7264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 7 5 13 1 1 5 7 5 13 1 3 6 8 12 14 21 3 6 8 12 14 21 13 7 19 11 16 19 13 7 19 11 16 19 5 1 3 3 2 4 5 1 3 3 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.4062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3059 166.2643 169.93 175.065 171.0361 170.8828 175.7813 185.5944 171.6405 169.216 189.7375 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 3 21 2 2 21 21 2 2 3 3 1 1 9 9 12 12 18 18 6 6 9 9 18 18 6 9 12 6 6 10 10 3 3 15 15 14 17 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 13 13 13 13 16 16 2 2 13 13 13 13 19 19 19 19 11 11 7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 19 19 19 19 16 16 16 16 18 18 11 11 14 15 14 15 8 20 8 20 4 12 8 10 8 10 8 10 2 4 2 4 2 4 16 16 16 20 21 20 21 17 18 17 18 5 5 -93.2341 13.7018 -14.5576 -138.5589 -111.6201 124.3786 -86.7739 147.2107 19.333 -106.6824 -36.0171 70.6048 104.883 -147.0591 -20.2621 87.7959 -124.3804 -16.3224 -49.9128 47.84 -164.571 -66.8182 54.1824 151.9352 13.5328 133.3279 -91.1765 -171.6528 74.4928 83.2262 -30.6282 165.7727 55.8826 -64.2148 -174.1049 18.2254 -99.7746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.5919170731 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= 2.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00183 0.00205 0.00346 0.00433 0.00575 0.00882 0.00939 0.01061 0.01376 0.01628 0.01662 0.02044 0.02213 0.02562 0.02794 0.03353 0.03456 0.03846 0.04344 0.04625 0.04980 0.05698 0.05922 0.06098 0.06207 0.06531 0.06912 0.07189 0.07326 0.07988 0.08237 0.08717 0.09197 0.09531 0.10202 0.10338 0.10704 0.11314 0.13661 0.14482 0.18208 0.25445 0.45169 0.48305 0.48918 0.49453 0.50551 0.51178 0.52551 0.53288 0.53914 0.55537 0.55829 0.55893 0.56040 0.60490 -9.00699113e-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 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 1.84536 1.83768 3.24474 3.66826 3.64730 1.82810 1.89037 1.81722 3.68804 3.37917 3.12264 1.84833 1.83930 3.47533 1.83632 1.86266 1.81713 3.28715 1.81533 1.85428 1.81626 1.87484 1.83529 1.62897 1.89175 2.59032 1.87432 1.68839 1.78808 2.13581 2.19807 1.69149 1.90138 1.83391 1.82975 1.61916 1.93288 1.81934 1.85622 2.11074 1.87048 2.25045 1.85972 1.86951 2.82553 2.24032 1.72196 1.87841 2.90380 2.95153 2.86130 2.87002 2.92869 2.84785 2.98416 3.06541 3.30296 2.93122 2.94242 3.34572 -1.75548 0.16560 -0.36858 -2.56043 -2.02979 2.06155 -1.52744 2.36694 0.30446 -2.08435 -0.30704 1.54931 1.83095 -2.53454 -0.39361 1.52409 -2.09146 -0.17376 -0.99917 0.64273 -2.95582 -1.31392 0.79153 2.43343 0.50276 2.64174 -1.21638 -2.68606 1.52405 1.72376 -0.34931 -2.78840 1.27621 -0.46386 -2.68243 -0.18915 -2.65081 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00021 -0.00045 -0.00021 -0.00001 0.00006 -0.00000 -0.00026 0.00021 -0.00024 0.00003 0.00003 -0.00042 0.00002 -0.00003 0.00000 0.00025 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00034 -0.00030 0.00060 0.00006 -0.00013 -0.00002 0.00006 0.00001 -0.00003 -0.00022 -0.00009 -0.00001 0.00036 -0.00009 -0.00002 0.00012 0.00056 0.00003 0.00094 0.00026 -0.00008 -0.00024 -0.00000 -0.00007 0.00001 0.00008 0.00001 0.00035 0.00020 -0.00026 -0.00024 0.00023 0.00004 -0.00038 0.00014 -0.00017 -0.00000 0.00006 -0.00035 -0.00067 -0.00124 -0.00027 -0.00084 0.00038 0.00038 0.00025 0.00026 0.00004 0.00015 0.00011 -0.00001 0.00010 -0.00002 0.00015 0.00003 0.00020 0.00061 0.00017 0.00058 0.00017 0.00058 0.00018 0.00025 0.00032 0.00014 0.00020 0.00021 0.00027 0.00124 0.00008 0.00215 0.00099 -0.00028 -0.00171 0.00000 -0.00001 0.00015 -0.00030 0.00009 0.00001 -0.00001 0.00000 0.00007 0.00018 0.00006 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00010 0.00002 -0.00005 -0.00006 0.00002 -0.00003 0.00008 0.00018 -0.00005 0.00000 -0.00004 0.00009 0.00002 0.00019 0.00017 0.00002 0.00022 0.00006 0.00002 0.00002 0.00024 -0.00000 0.00003 0.00011 0.00000 -0.00004 0.00004 0.00003 0.00010 0.00008 -0.00001 0.00011 0.00009 -0.00005 0.00004 0.00023 0.00021 0.00009 -0.00023 0.00006 -0.00027 -0.00004 -0.00033 -0.00000 -0.00030 -0.00038 -0.00036 -0.00011 -0.00006 -0.00010 -0.00006 -0.00018 -0.00013 0.00012 0.00011 0.00010 0.00010 0.00006 0.00005 -0.00033 -0.00039 -0.00029 0.00010 -0.00011 0.00012 -0.00009 -0.00012 -0.00041 0.00029 -0.00000 0.00057 0.00021 0.00001 0.00000 0.00036 -0.00076 -0.00012 -0.00000 0.00005 -0.00000 -0.00019 0.00039 -0.00018 0.00003 0.00003 -0.00044 0.00002 -0.00003 0.00000 0.00015 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00033 -0.00032 0.00071 0.00008 -0.00018 -0.00008 0.00008 -0.00003 0.00006 -0.00004 -0.00014 -0.00001 0.00033 0.00000 0.00000 0.00031 0.00073 0.00004 0.00116 0.00032 -0.00006 -0.00022 0.00024 -0.00008 0.00005 0.00018 0.00001 0.00031 0.00023 -0.00023 -0.00014 0.00032 0.00002 -0.00027 0.00024 -0.00022 0.00004 0.00029 -0.00014 -0.00058 -0.00147 -0.00021 -0.00111 0.00034 0.00005 0.00025 -0.00004 -0.00034 -0.00020 0.00000 -0.00008 0.00000 -0.00008 -0.00003 -0.00011 0.00031 0.00072 0.00027 0.00068 0.00022 0.00063 -0.00015 -0.00014 0.00003 0.00024 0.00009 0.00033 0.00018 0.00112 -0.00034 0.00244 0.00099 0.00029 -0.00150 1.84537 1.83768 3.24510 3.66750 3.64717 1.82809 1.89042 1.81722 3.68785 3.37957 3.12246 1.84836 1.83933 3.47489 1.83634 1.86263 1.81713 3.28730 1.81535 1.85426 1.81626 1.87483 1.83531 1.62865 1.89144 2.59103 1.87440 1.68821 1.78800 2.13588 2.19804 1.69155 1.90134 1.83377 1.82975 1.61949 1.93289 1.81934 1.85653 2.11147 1.87052 2.25161 1.86005 1.86945 2.82531 2.24056 1.72189 1.87846 2.90399 2.95155 2.86161 2.87025 2.92847 2.84772 2.98448 3.06543 3.30269 2.93145 2.94220 3.34577 -1.75519 0.16546 -0.36916 -2.56190 -2.03000 2.06045 -1.52710 2.36699 0.30470 -2.08439 -0.30738 1.54911 1.83095 -2.53462 -0.39361 1.52401 -2.09149 -0.17387 -0.99885 0.64345 -2.95555 -1.31324 0.79175 2.43406 0.50261 2.64160 -1.21635 -2.68582 1.52414 1.72409 -0.34914 -2.78728 1.27587 -0.46142 -2.68145 -0.18885 -2.65231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001679 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.231073e-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 3 4 5 5 5 5 6 7 7 8 11 13 13 14 16 16 19 19 2 3 21 11 13 11 6 9 12 18 7 8 10 19 12 14 15 16 17 18 20 21 0.9765 0.9725 1.717 1.9412 1.9301 0.9674 1.0003 0.9616 1.9516 1.7882 1.6524 0.9781 0.9733 1.8391 0.9717 0.9857 0.9616 1.7395 0.9606 0.9812 0.9611 0.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 6 6 6 9 9 12 6 6 8 2 2 4 3 3 14 14 14 17 5 8 8 20 1 1 1 2 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 21 21 11 9 12 18 12 18 18 8 10 10 4 12 12 14 15 15 17 18 18 16 20 21 21 105.1542 93.3333 108.3894 148.4144 107.3906 96.7379 102.4497 122.3727 125.9401 96.9152 108.9409 105.0751 104.8371 92.7711 110.7461 104.2403 106.3535 120.9363 107.1704 128.9415 106.5543 107.115 161.8908 128.3608 98.6611 107.6248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 7 5 13 1 1 5 7 5 13 3 6 8 12 14 21 3 6 8 12 14 13 7 19 11 16 19 13 7 19 11 16 5 1 3 3 2 4 5 1 3 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.3757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1103 163.9403 164.44 167.8018 163.1701 170.9799 175.6349 189.2457 167.9464 168.5885 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 3 21 2 2 21 21 2 2 3 3 1 1 9 9 12 12 18 18 6 6 9 9 18 18 6 9 12 6 6 10 10 3 3 15 15 14 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 13 13 13 13 16 2 2 13 13 13 13 19 19 19 19 11 11 7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 19 19 19 19 16 16 16 16 18 11 11 14 15 14 15 8 20 8 20 4 12 8 10 8 10 8 10 2 4 2 4 2 4 16 16 16 20 21 20 21 17 18 17 18 5 -100.5817 9.4882 -21.1183 -146.7018 -116.2981 118.1184 -87.516 135.6158 17.444 -119.4242 -17.592 88.769 104.9055 -145.2185 -22.5521 87.3238 -119.8319 -9.956 -57.2479 36.8259 -169.3559 -75.282 45.3514 139.4252 28.8062 151.3606 -69.6937 -153.8999 87.3218 98.764 -20.0143 -159.7638 73.1214 -26.5773 -153.6921 -10.8373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186797162 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:1.1075,1.2151,-1.528;1.5748,1.1522,-.6752;.7553,.326,-1.6935;1.155,2.0581,1.3131;-.1454,-.757,1.914;-.8981,-.4415,1.3274;-1.9557,.0276,.2293;-1.7361,.966,.0301;-.489,-.8173,2.8071;-1.6794,-.4551,-.563;1.7195,1.2866,1.2205;1.1817,.5525,1.5589;-.2444,-1.3221,-1.728;.1322,-1.9463,-1.0652;-.269,-1.7854,-2.5661;.6312,-2.8316,.3152;.0602,-3.5737,.5208;.4593,-2.1676,1.0142;-.9455,2.4478,-.4016;-1.3872,3.0884,-.9602;-.1886,2.083,-.9288; 0.000000 0.974457 0.000000 0.970513 1.546336 0.000000 2.963841 2.224906 3.492779 0.000000 4.160082 3.648084 3.872815 3.158699 0.000000 3.862622 3.558904 3.528294 3.234772 1.005078 0.000000 3.725764 3.814161 3.337048 3.869704 2.594495 1.595201 0.000000 3.252012 3.390372 3.096366 3.346293 3.008078 2.089631 0.984122 0.000000 5.046971 4.501627 4.807369 3.633608 0.958748 1.580494 3.083889 3.528085 0.000000 3.389314 3.631281 2.795729 4.227288 2.929212 2.045596 0.967972 1.540863 3.592486 0.000000 2.816700 1.905978 3.216212 0.960476 2.852254 3.138434 4.009410 3.669009 3.438203 4.215138 0.000000 3.158030 2.346356 3.288052 1.525775 1.897943 2.316705 3.447736 3.319923 2.495107 3.701857 0.970903 0.000000 2.881805 3.246524 1.927902 4.757305 3.686896 3.246215 2.929301 3.248211 4.569581 2.041584 4.399513 4.043669 0.000000 3.340673 3.440091 2.438597 4.768442 3.219817 3.008395 3.151423 3.629304 4.081030 2.399630 4.265666 3.772466 0.985340 0.000000 3.460601 3.950321 2.503785 5.643491 4.598336 4.166704 3.734459 4.057438 5.464136 2.787767 5.265960 4.958463 0.958039 1.561963 0.000000 4.472100 4.212106 3.744433 5.017908 2.731855 3.012538 3.856695 4.484045 3.394297 3.428987 4.354710 3.647190 2.686966 1.714053 3.194793 0.000000 5.312881 5.104759 4.538075 5.791694 3.149106 3.373300 4.137372 4.906719 3.622981 3.731849 5.183187 4.400118 3.196799 2.273477 3.582632 0.958660 0.000000 4.280849 3.888415 3.692941 4.293049 1.779059 2.218089 3.356710 3.950688 2.436541 3.161468 3.682704 2.866644 2.954640 2.116579 3.673624 0.979300 1.542666 0.000000 2.646310 2.847028 3.010607 2.739345 4.034012 3.367497 2.697428 1.734152 4.600552 2.998561 3.328962 3.458385 4.057418 4.572794 4.802417 5.556210 6.174177 5.027941 0.000000 3.170923 3.550154 3.571913 3.562590 4.958916 4.234752 3.332706 2.367960 5.500387 3.577617 4.201637 4.401778 4.620323 5.260065 5.251993 6.383297 6.976505 5.910484 0.957880 0.000000 1.670885 2.010042 2.135993 2.613798 4.018626 3.459365 2.947666 2.135914 4.739094 2.966158 2.982406 3.226237 3.497984 4.044365 4.201396 5.135392 5.844737 4.718341 0.991988 1.564774 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:-1.4047,-.9721,-1.4653;-1.2034,-.0439,-1.6831;-.5598,-1.3586,-1.1848;-1.8155,1.8678,-.7234;1.0216,1.6633,.65;.6025,.9483,1.2186;-.0526,-.3128,1.9433;-1.0039,-.3017,1.6916;1.2044,2.4097,1.2233;.3145,-1.0632,1.4543;-1.0513,1.8176,-1.3031;-.2899,1.8829,-.7042;1.0375,-1.9103,-.2568;1.7631,-1.2715,-.4474;1.3706,-2.7833,-.4686;2.8563,.0435,-.5638;3.605,-.0276,.0306;2.2989,.7608,-.198;-2.5115,-.2748,.8351;-3.2395,-.8298,1.1169;-2.2087,-.6249,-.0423; 1.3944817 0.9671640 0.8974068 -19.14416 -19.14339 -19.14249 -19.12645 -19.12354 -19.12026 -19.11253 -1.04619 -1.03465 -1.02867 -1.02119 -1.01514 -1.00532 -0.99697 -0.56979 -0.55867 -0.55011 -0.54692 -0.53444 -0.53018 -0.52514 -0.44952 -0.42937 -0.42109 -0.40455 -0.39675 -0.39406 -0.37242 -0.34594 -0.34124 -0.33369 -0.32507 -0.32428 -0.32073 -0.30576 -0.00874 0.02493 0.02720 0.04982 0.06140 0.08556 0.09195 0.10885 0.11066 0.12220 0.13263 0.14204 0.14818 0.15724 0.16076 0.16487 0.18374 0.18630 0.19347 0.19736 0.20170 0.21776 0.22305 0.22925 0.23308 0.24945 0.25429 0.25819 0.25980 0.26863 0.27089 0.28113 0.28454 0.28869 0.31357 0.32842 0.34343 0.38327 0.42522 0.43488 0.44299 0.47918 0.48460 0.50813 0.51307 0.52182 0.53276 0.54262 0.54670 0.56946 0.57305 0.60850 0.61959 0.62708 0.65074 0.65510 0.88967 0.93288 0.93724 0.94822 0.95910 0.96633 0.99279 0.99470 1.01273 1.02243 1.02988 1.04202 1.04937 1.05292 1.06000 1.07301 1.07921 1.09106 1.10242 1.10866 1.11669 1.21022 1.22478 1.24109 1.25633 1.26374 1.27746 1.29756 1.31137 1.32651 1.35108 1.37137 1.37451 1.39368 1.40842 1.42384 1.43570 1.47491 1.50029 1.50925 1.53637 1.55725 1.57936 1.58344 1.59236 1.61760 1.64616 1.65513 1.68002 1.70719 1.73876 1.76487 1.77413 1.78700 1.80517 1.83071 1.99907 2.02161 2.02769 2.03884 2.05261 2.14581 2.20841 2.26062 2.27598 2.29530 2.30799 2.34358 2.41115 2.45261 2.50208 2.51568 2.53067 2.55503 2.57040 2.65509 2.66962 2.68761 2.69692 2.72218 2.74199 2.76186 2.81451 2.84881 3.05534 3.06807 3.08019 3.08576 3.10780 3.11526 3.12563 3.13594 3.14744 3.15303 3.17240 3.18293 3.20478 3.20960 3.28935 3.31209 3.31839 3.32583 3.33495 3.35247 3.35696 3.64435 3.66510 3.69136 3.71259 3.72750 3.77349 3.77638 3.88617 3.88845 3.89970 3.90605 3.92064 3.92888 3.94505 4.96520 4.98287 4.98988 5.00016 5.03854 5.04490 5.05701 5.35589 5.37412 5.38516 5.40605 5.42518 5.45318 5.47962 5.62580 5.65364 5.67034 5.67279 5.68392 5.69752 5.72173 49.85929 49.88324 49.90449 49.90877 49.91333 49.94231 49.96561 1-A. 2.2012 -0.9363 2.7991 3.6820 -36.5861 -39.2412 -57.9418 -0.1183 -0.6317 4.7431 8.0036 5.3485 -13.3521 -0.1183 -0.6317 4.7431 9.4842 -13.8689 2.1474 17.3864 -10.5439 27.4517 3.6889 1.7242 16.8335 13.0022 -651.7916 -405.9112 -476.0547 15.7817 13.7439 -14.7048 56.1429 -17.0220 17.2721 -188.9745 -225.3719 -159.7200 -12.8143 -15.1452 7.8277 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:1.1341,1.1003,-1.6079;1.5618,.9919,-.7367;.7279,.238,-1.8007;.821,1.9635,1.1052;-.2762,-.8254,2.0333;-.9904,-.4792,1.4244;-1.9293,.081,.1854;-1.7022,1.0166,.0129;-.6656,-.922,2.9073;-1.6212,-.3996,-.603;1.5028,1.2815,1.1818;1.054,.5439,1.6277;-.3807,-1.3412,-1.753;.0501,-1.9639,-1.122;-.5706,-1.8363,-2.5552;.7659,-2.6689,.298;.7695,-3.5873,.5798;.4585,-2.134,1.061;-.7388,2.5376,-.3619;-1.0514,3.3631,-.7422;-.0811,2.1461,-.9932; 0.000000 0.976524 0.000000 0.972457 1.547828 0.000000 2.864308 2.210319 3.380903 0.000000 4.353737 3.788612 4.103433 3.137364 0.000000 4.025245 3.653494 3.723944 3.057776 1.000338 0.000000 3.693046 3.723886 3.321059 3.457493 2.639899 1.652431 0.000000 3.267805 3.349064 3.130637 2.908028 3.083567 2.176333 0.978093 0.000000 5.264472 4.680029 5.044972 3.712626 0.961634 1.581280 3.164113 3.634559 0.000000 3.294071 3.476425 2.712789 3.803538 2.990039 2.124731 0.973317 1.546470 3.675295 0.000000 2.819795 1.941159 3.253409 0.967387 2.885961 3.061860 3.770062 3.421809 3.540422 3.971289 0.000000 3.283989 2.459417 3.457346 1.530554 1.951625 2.295131 3.345822 3.229203 2.596785 3.608699 0.971737 0.000000 2.876882 3.201527 1.930066 4.531591 3.822760 3.348248 2.859710 3.228660 4.687765 1.935972 4.363470 4.128098 0.000000 3.286306 3.342179 2.401669 4.580307 3.370248 3.125836 3.131850 3.638942 4.222842 2.347241 4.236780 3.854491 0.985676 0.000000 3.525138 3.981556 2.560858 5.456571 4.707795 4.225532 3.610051 4.001837 5.539270 2.641761 5.290111 5.079478 0.961583 1.567104 0.000000 4.239674 3.886653 3.585523 4.702599 2.737858 3.024556 3.852058 4.444758 3.450912 3.414612 4.114652 3.489013 2.698951 1.739483 3.258920 0.000000 5.185756 4.830139 4.505665 5.575894 3.291594 3.670264 4.571139 5.256124 3.818418 4.156419 4.960412 4.271503 3.436587 2.459505 3.832825 0.960634 0.000000 4.247340 3.771010 3.726673 4.113773 1.788181 2.229244 3.372574 3.961499 2.478085 3.178374 3.573651 2.801212 3.041678 2.227394 3.771618 0.981240 1.562195 0.000000 2.669448 2.796814 3.083742 2.217021 4.154599 3.515025 2.784195 1.839067 4.760450 3.076360 2.997616 3.338796 4.136254 4.632843 4.895864 5.459629 6.377805 5.028136 0.000000 3.262800 3.528588 3.748659 2.979563 5.084059 4.411491 3.521840 2.549487 5.641784 3.808153 3.815595 4.242284 4.858178 5.452875 5.527315 6.385119 7.305573 5.979079 0.961125 0.000000 1.717042 2.024059 2.224282 2.291373 4.245819 3.682861 3.011523 2.217206 4.996798 3.000789 2.826077 3.274771 3.581678 4.114050 4.305665 5.056562 6.005784 4.778063 0.992123 1.576550 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:-1.3067,-1.3394,-1.2613;-1.0399,-.4779,-1.6357;-.5035,-1.6949,-.844;-1.718,1.4602,-.8175;1.1452,1.8492,.4047;.6774,1.2709,1.0736;-.114,.0966,1.9252;-1.0566,.0956,1.6638;1.3717,2.6732,.8456;.2397,-.7442,1.5856;-1.0088,1.4564,-1.4754;-.2239,1.7483,-.9825;1.021,-1.9703,.3073;1.7548,-1.4313,-.0702;1.3688,-2.8529,.4643;2.7111,-.1147,-.6849;3.663,.0088,-.6481;2.2997,.7104,-.349;-2.5832,.0316,.6404;-3.4711,-.2204,.9087;-2.2787,-.6215,-.0415; 1.4024978 0.9978599 0.8966508 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= 3.54D-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 8.66026672e-01 -3.68357836e-01 1.10126712e+00 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 -0.000496471 0.001833862 -0.000936657 0.002410792 -0.000934146 0.001750987 -0.000474334 -0.003087058 -0.000977384 -0.002098971 0.003342060 0.001233390 0.003311059 0.000025647 -0.001462218 -0.001545513 0.000173979 0.000957538 -0.000400407 -0.000197937 0.001092679 -0.000919552 0.000860934 -0.000253786 -0.000882572 -0.000259888 0.003230789 0.000520427 -0.001632475 -0.003465121 0.003217598 -0.000407767 -0.003136321 -0.001895999 -0.002648942 0.002046082 -0.001261515 0.005185426 0.001990022 0.000961976 -0.002384688 0.000138522 -0.000178779 -0.001766576 -0.003217152 0.001818928 0.001297970 -0.002642121 -0.001183261 -0.003353267 0.001319477 -0.000379588 0.000910229 0.002805990 -0.000340029 -0.000614994 0.002926246 -0.001480795 0.003162748 -0.001482053 0.001297006 0.000494883 -0.001918908 0.005185426 0.001950766 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323019790871 -535.323021000374 -0.000001209503 -535.323020976499 0.000000023874 -535.323021029536 -0.000000053037 -535.323021029927 -0.000000000391 -535.323021029990 -0.000000000063 -535.323021029999 -0.000000000009 -535.323021030 7 5.336065517727e+02 -2.056898875788e+03 5.927119408573e+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) PT5507.200S Mon Apr 24 11:02:58 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 -0.668334 0.355784 0.366599 0.266777 -0.769037 0.393352 -0.614043 0.392165 0.298299 0.301412 -0.628337 0.384090 -0.753155 0.413535 0.305075 -0.642363 0.261783 0.387499 -0.725259 0.287781 0.386379 -0.00000 -19.14614 -19.14279 -19.14071 -19.13032 -19.12033 -19.10975 -19.10915 -1.04233 -1.03228 -1.02588 -1.02037 -1.00653 -0.99926 -0.99266 -0.57105 -0.55860 -0.55088 -0.54686 -0.53060 -0.52305 -0.51476 -0.44768 -0.42437 -0.41847 -0.40112 -0.39122 -0.38948 -0.36739 -0.34543 -0.33995 -0.33128 -0.32787 -0.32163 -0.31415 -0.29857 -0.00635 0.02557 0.02630 0.04671 0.07264 0.08925 0.09337 0.10855 0.11332 0.11800 0.13623 0.14015 0.15062 0.16069 0.16718 0.17417 0.17641 0.18756 0.19681 0.20737 0.21654 0.21863 0.22378 0.23182 0.23799 0.24470 0.25312 0.25586 0.26274 0.26430 0.26862 0.27579 0.27947 0.28879 0.30613 0.32957 0.34288 0.40124 0.42454 0.42918 0.44869 0.46852 0.48857 0.51297 0.52019 0.52965 0.54300 0.54746 0.55196 0.56683 0.58071 0.61803 0.62281 0.63799 0.64102 0.65717 0.89144 0.91806 0.92940 0.94156 0.96242 0.97906 0.99150 0.99979 1.00711 1.01702 1.02049 1.03796 1.04097 1.04581 1.05142 1.06502 1.07396 1.08414 1.09331 1.11174 1.14495 1.20191 1.24693 1.25218 1.25849 1.26919 1.29069 1.29423 1.30407 1.34787 1.35479 1.36545 1.37898 1.38731 1.40903 1.43213 1.46827 1.47816 1.48828 1.52161 1.53496 1.56481 1.58943 1.59344 1.60913 1.61321 1.62887 1.65408 1.68619 1.70776 1.72998 1.76884 1.77116 1.80706 1.82030 1.85989 2.01118 2.01484 2.02875 2.03244 2.08946 2.17012 2.19249 2.25662 2.26751 2.28726 2.30305 2.32091 2.38439 2.41471 2.44485 2.47374 2.48965 2.50704 2.57921 2.63972 2.64922 2.65769 2.68890 2.69248 2.73797 2.77120 2.79088 2.84936 3.05723 3.07020 3.07358 3.08958 3.11821 3.12182 3.13067 3.13899 3.14216 3.14970 3.16463 3.17839 3.20007 3.21766 3.28887 3.31233 3.32185 3.33653 3.34243 3.34653 3.35770 3.65483 3.67758 3.69488 3.70025 3.72897 3.75880 3.76756 3.88424 3.88553 3.89879 3.91098 3.92181 3.93420 3.94872 4.94651 4.97984 4.99096 4.99768 5.02448 5.05491 5.06627 5.34133 5.37186 5.38361 5.40967 5.42758 5.44152 5.48195 5.62485 5.63824 5.64036 5.66226 5.66811 5.69197 5.71236 49.86046 49.89114 49.90224 49.90803 49.91699 49.94075 49.95492 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 -0.652456 0.340279 0.360558 0.288985 -0.747463 0.387026 -0.619919 0.362985 0.303041 0.326325 -0.630767 0.361022 -0.733393 0.392105 0.309428 -0.658463 0.283135 0.378695 -0.731021 0.304460 0.375439 -0.00000 1.10331872e+00 -1.20370595e-01 1.02938946e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8044 -0.3060 2.6164 3.8476 -30.5906 -38.9741 -58.8652 0.3440 -4.0993 0.7586 12.2194 3.8358 -16.0553 0.3440 -4.0993 0.7586 14.8855 -4.5168 1.1844 28.6356 -1.5609 13.9715 4.2261 -1.4148 23.3396 3.6736 -503.6938 -388.7066 -459.9201 19.6800 -64.9527 -15.2886 12.1087 -14.9131 7.5769 -203.0432 -212.3459 -164.7278 -10.1795 -0.4228 5.5324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.323021 2.889E-9 1.197E-5 -11.7097058,8.644584,3.0651218,-3.7146754,0.8348829,-1.0637484 C01 [X(H14O7)] -0.994074 -1.1349211 0.123349 0.000015055 -0.000023797 0.000008004 0.000008620 0.000019287 0.000007397 -0.000008902 0.000019137 0.000004406 0.000002694 0.000000838 0.000008246 -0.000011737 0.000023232 0.000022191 -0.000000712 -0.000012766 -0.000015239 -0.000003752 0.000012727 0.000012857 0.000008490 0.000007122 -0.000007032 0.000006645 -0.000005411 -0.000000469 0.000005599 -0.000008042 0.000000064 -0.000000272 -0.000005026 -0.000023530 -0.000005392 -0.000002513 0.000002102 0.000014293 -0.000005070 -0.000014340 0.000006374 -0.000004948 0.000015438 -0.000009945 -0.000001988 0.000004599 -0.000018600 0.000011996 -0.000030207 0.000004611 -0.000003597 0.000019855 0.000011530 -0.000022391 -0.000009866 -0.000010382 0.000000568 -0.000008209 0.000008791 0.000003767 0.000004705 -0.000023009 -0.000003127 -0.000000973 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:1.1341,1.1003,-1.6079;1.5618,.9919,-.7367;.7279,.238,-1.8007;.821,1.9635,1.1052;-.2762,-.8254,2.0333;-.9904,-.4792,1.4244;-1.9293,.081,.1854;-1.7022,1.0166,.0129;-.6656,-.922,2.9073;-1.6212,-.3996,-.603;1.5028,1.2815,1.1818;1.054,.5439,1.6276;-.3807,-1.3412,-1.753;.0501,-1.9639,-1.122;-.5706,-1.8363,-2.5552;.7659,-2.6689,.298;.7695,-3.5873,.5798;.4585,-2.134,1.061;-.7388,2.5376,-.3619;-1.0514,3.3631,-.7422;-.0811,2.1461,-.9932; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF33 gas 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:1.1341,1.1003,-1.6079;1.5618,.9919,-.7367;.7279,.238,-1.8007;.821,1.9635,1.1052;-.2762,-.8254,2.0333;-.9904,-.4792,1.4244;-1.9293,.081,.1854;-1.7022,1.0166,.0129;-.6656,-.922,2.9073;-1.6212,-.3996,-.603;1.5028,1.2815,1.1818;1.054,.5439,1.6277;-.3807,-1.3412,-1.753;.0501,-1.9639,-1.122;-.5706,-1.8363,-2.5552;.7659,-2.6689,.298;.7695,-3.5873,.5798;.4585,-2.134,1.061;-.7388,2.5376,-.3619;-1.0514,3.3631,-.7422;-.0811,2.1461,-.9932; Optimization 7H2O-solo/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/gas/CONF33/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 3 4 5 5 5 5 6 7 7 8 11 13 13 14 16 16 19 19 2 3 21 11 13 11 6 9 12 18 7 8 10 19 12 14 15 16 17 18 20 21 0.9765 0.9725 1.717 1.9412 1.9301 0.9674 1.0003 0.9616 1.9516 1.7882 1.6524 0.9781 0.9733 1.8391 0.9717 0.9857 0.9616 1.7395 0.9606 0.9812 0.9611 0.9921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 6 6 6 9 9 12 6 6 8 2 2 4 3 3 14 14 14 17 5 8 8 20 1 1 1 2 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 21 21 11 9 12 18 12 18 18 8 10 10 4 12 12 14 15 15 17 18 18 16 20 21 21 105.1542 93.3333 108.3894 148.4144 107.3906 96.7379 102.4497 122.3727 125.9401 96.9152 108.9409 105.0751 104.8371 92.7711 110.7461 104.2403 106.3535 120.9363 107.1704 128.9415 106.5543 107.115 161.8908 128.3608 98.6611 107.6248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 7 5 13 1 1 5 7 5 13 1 3 6 8 12 14 21 3 6 8 12 14 21 13 7 19 11 16 19 13 7 19 11 16 19 5 1 3 3 2 4 5 1 3 3 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.3757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1103 163.9403 164.44 167.8018 163.1701 170.9799 175.6349 189.2457 167.9464 168.5885 191.6959 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 3 21 2 2 21 21 2 2 3 3 1 1 9 9 12 12 18 18 6 6 9 9 18 18 6 9 12 6 6 10 10 3 3 15 15 14 17 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 13 13 13 13 16 16 2 2 13 13 13 13 19 19 19 19 11 11 7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 19 19 19 19 16 16 16 16 18 18 11 11 14 15 14 15 8 20 8 20 4 12 8 10 8 10 8 10 2 4 2 4 2 4 16 16 16 20 21 20 21 17 18 17 18 5 5 -100.5817 9.4882 -21.1183 -146.7018 -116.2981 118.1184 -87.516 135.6158 17.444 -119.4242 -17.592 88.769 104.9055 -145.2185 -22.5521 87.3238 -119.8319 -9.956 -57.2479 36.8259 -169.3559 -75.282 45.3514 139.4252 28.8062 151.3606 -69.6937 -153.8999 87.3218 98.764 -20.0143 -159.7638 73.1214 -26.5773 -153.6921 -10.8373 -151.8803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00026 0.00071 0.00147 0.00179 0.00205 0.00281 0.00314 0.00379 0.00426 0.00555 0.00627 0.00771 0.00813 0.00895 0.01029 0.01138 0.01167 0.01247 0.01321 0.01460 0.01515 0.01620 0.01730 0.01762 0.01835 0.01942 0.01969 0.02081 0.02183 0.02424 0.02851 0.02994 0.03167 0.04135 0.05022 0.05201 0.05470 0.06378 0.06903 0.07189 0.08009 0.09833 0.14006 0.39887 0.42620 0.43985 0.45777 0.46928 0.47612 0.48115 0.48622 0.49938 0.51408 0.54143 0.54202 0.54289 0.54501 Angle between quadratic step and forces= 63.57 degrees. 1 2 3 0.00091482 0.00000190 0.00000000 0.00000235 0.00000124 0.00000124 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 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 1.84536 1.83768 3.24474 3.66826 3.64730 1.82810 1.89037 1.81722 3.68804 3.37917 3.12264 1.84833 1.83930 3.47533 1.83632 1.86266 1.81713 3.28715 1.81533 1.85428 1.81626 1.87484 1.83529 1.62897 1.89175 2.59032 1.87432 1.68839 1.78808 2.13581 2.19807 1.69149 1.90138 1.83391 1.82975 1.61916 1.93288 1.81934 1.85622 2.11074 1.87048 2.25045 1.85972 1.86951 2.82553 2.24032 1.72196 1.87841 2.90380 2.95153 2.86130 2.87002 2.92869 2.84785 2.98416 3.06541 3.30296 2.93122 2.94242 3.34572 -1.75548 0.16560 -0.36858 -2.56043 -2.02979 2.06155 -1.52744 2.36694 0.30446 -2.08435 -0.30704 1.54931 1.83095 -2.53454 -0.39361 1.52409 -2.09146 -0.17376 -0.99917 0.64273 -2.95582 -1.31392 0.79153 2.43343 0.50276 2.64174 -1.21638 -2.68606 1.52405 1.72376 -0.34931 -2.78840 1.27621 -0.46386 -2.68243 -0.18915 -2.65081 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00004 -0.00006 0.00056 -0.00203 0.00094 -0.00002 0.00003 -0.00001 -0.00080 0.00120 -0.00023 0.00002 0.00004 -0.00048 0.00004 -0.00004 -0.00001 -0.00036 -0.00000 -0.00009 -0.00001 -0.00005 0.00010 -0.00012 -0.00017 0.00094 0.00007 -0.00038 -0.00037 0.00073 -0.00046 0.00024 0.00072 -0.00038 0.00003 0.00059 0.00062 0.00001 0.00077 0.00167 0.00000 0.00317 0.00066 0.00009 -0.00044 0.00133 -0.00022 0.00002 0.00004 -0.00010 0.00011 0.00022 -0.00050 -0.00041 0.00003 0.00028 -0.00024 0.00010 -0.00026 -0.00022 0.00091 0.00072 -0.00072 -0.00290 -0.00057 -0.00275 0.00065 -0.00098 0.00068 -0.00095 -0.00124 -0.00088 0.00021 0.00031 -0.00033 -0.00023 -0.00049 -0.00039 0.00053 0.00129 0.00049 0.00125 0.00012 0.00088 -0.00039 -0.00100 -0.00000 0.00048 -0.00009 0.00069 0.00012 0.00347 -0.00077 0.00638 0.00215 0.00075 -0.00417 0.00004 -0.00006 0.00056 -0.00203 0.00094 -0.00002 0.00003 -0.00001 -0.00080 0.00120 -0.00023 0.00002 0.00004 -0.00048 0.00004 -0.00004 -0.00001 -0.00036 -0.00000 -0.00009 -0.00001 -0.00005 0.00010 -0.00012 -0.00016 0.00094 0.00007 -0.00038 -0.00037 0.00073 -0.00046 0.00024 0.00072 -0.00038 0.00003 0.00059 0.00062 0.00001 0.00077 0.00166 0.00000 0.00317 0.00066 0.00008 -0.00044 0.00133 -0.00022 0.00002 0.00004 -0.00010 0.00011 0.00022 -0.00050 -0.00041 0.00003 0.00028 -0.00024 0.00010 -0.00026 -0.00022 0.00091 0.00072 -0.00072 -0.00290 -0.00057 -0.00275 0.00065 -0.00098 0.00068 -0.00095 -0.00124 -0.00088 0.00021 0.00031 -0.00033 -0.00023 -0.00049 -0.00039 0.00053 0.00129 0.00049 0.00125 0.00012 0.00088 -0.00039 -0.00100 -0.00000 0.00048 -0.00009 0.00069 0.00012 0.00347 -0.00077 0.00639 0.00214 0.00075 -0.00417 1.84541 1.83762 3.24530 3.66623 3.64823 1.82807 1.89040 1.81721 3.68723 3.38037 3.12241 1.84834 1.83934 3.47485 1.83636 1.86262 1.81712 3.28679 1.81533 1.85419 1.81625 1.87479 1.83538 1.62885 1.89159 2.59126 1.87439 1.68802 1.78771 2.13653 2.19761 1.69173 1.90210 1.83352 1.82978 1.61975 1.93351 1.81935 1.85698 2.11240 1.87048 2.25362 1.86038 1.86959 2.82509 2.24165 1.72174 1.87842 2.90384 2.95143 2.86141 2.87024 2.92820 2.84745 2.98419 3.06569 3.30272 2.93132 2.94216 3.34551 -1.75457 0.16632 -0.36930 -2.56333 -2.03036 2.05880 -1.52679 2.36596 0.30513 -2.08530 -0.30827 1.54843 1.83116 -2.53423 -0.39394 1.52386 -2.09195 -0.17415 -0.99864 0.64402 -2.95532 -1.31267 0.79165 2.43431 0.50237 2.64074 -1.21639 -2.68558 1.52396 1.72445 -0.34920 -2.78493 1.27544 -0.45747 -2.68029 -0.18840 -2.65498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.004799 0.000915 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.513961e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.2760809865 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) -0.0187188581 0.000000 0.976524 0.000000 0.972457 1.547828 0.000000 2.864308 2.210319 3.380903 0.000000 4.353737 3.788612 4.103433 3.137364 0.000000 4.025245 3.653494 3.723944 3.057776 1.000338 0.000000 3.693046 3.723886 3.321059 3.457493 2.639899 1.652431 0.000000 3.267805 3.349064 3.130637 2.908028 3.083567 2.176333 0.978093 0.000000 5.264472 4.680029 5.044972 3.712626 0.961634 1.581280 3.164113 3.634559 0.000000 3.294071 3.476425 2.712789 3.803538 2.990039 2.124731 0.973317 1.546470 3.675295 0.000000 2.819795 1.941159 3.253409 0.967387 2.885961 3.061860 3.770062 3.421809 3.540422 3.971289 0.000000 3.283989 2.459417 3.457346 1.530554 1.951625 2.295131 3.345822 3.229203 2.596785 3.608699 0.971737 0.000000 2.876882 3.201527 1.930066 4.531591 3.822760 3.348248 2.859710 3.228660 4.687765 1.935972 4.363470 4.128098 0.000000 3.286306 3.342179 2.401669 4.580307 3.370248 3.125836 3.131850 3.638942 4.222842 2.347241 4.236780 3.854491 0.985676 0.000000 3.525138 3.981556 2.560858 5.456571 4.707795 4.225532 3.610051 4.001837 5.539270 2.641761 5.290111 5.079478 0.961583 1.567104 0.000000 4.239674 3.886653 3.585523 4.702599 2.737858 3.024556 3.852058 4.444758 3.450912 3.414612 4.114652 3.489013 2.698951 1.739483 3.258920 0.000000 5.185756 4.830139 4.505665 5.575894 3.291594 3.670264 4.571139 5.256124 3.818418 4.156419 4.960412 4.271503 3.436587 2.459505 3.832825 0.960634 0.000000 4.247340 3.771010 3.726673 4.113773 1.788181 2.229244 3.372574 3.961499 2.478085 3.178374 3.573651 2.801212 3.041678 2.227394 3.771618 0.981240 1.562195 0.000000 2.669448 2.796814 3.083742 2.217021 4.154599 3.515025 2.784195 1.839067 4.760450 3.076360 2.997616 3.338796 4.136254 4.632843 4.895864 5.459629 6.377805 5.028136 0.000000 3.262800 3.528588 3.748659 2.979563 5.084059 4.411491 3.521840 2.549487 5.641784 3.808153 3.815595 4.242284 4.858178 5.452875 5.527315 6.385119 7.305573 5.979079 0.961125 0.000000 1.717042 2.024059 2.224282 2.291373 4.245819 3.682861 3.011523 2.217206 4.996798 3.000789 2.826077 3.274771 3.581678 4.114050 4.305665 5.056562 6.005784 4.778063 0.992123 1.576550 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:-1.3067,-1.3394,-1.2613;-1.0399,-.4779,-1.6357;-.5035,-1.6949,-.844;-1.718,1.4602,-.8175;1.1452,1.8492,.4047;.6774,1.2709,1.0736;-.114,.0966,1.9252;-1.0566,.0956,1.6638;1.3717,2.6732,.8456;.2397,-.7442,1.5856;-1.0088,1.4564,-1.4754;-.2239,1.7483,-.9825;1.021,-1.9703,.3073;1.7548,-1.4313,-.0702;1.3688,-2.8529,.4643;2.7111,-.1147,-.6849;3.663,.0088,-.6481;2.2997,.7104,-.349;-2.5832,.0316,.6404;-3.4711,-.2204,.9087;-2.2787,-.6215,-.0415; 1.4024978 0.9978599 0.8966508 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= 3.54D-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 -535.323021029990 -535.323021030 1 5.336065562734e+02 -2.056898876677e+03 5.927119372450e+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 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= 3.07D+01 1.37D+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= 1.80D+00 2.12D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.45D-02 1.60D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.96D-05 8.01D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.93D-08 2.13D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.02D-11 7.03D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.60D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.339 0.093 62.157 -1.675 -0.181 56.562 75.202 0.192 73.297 -2.289 0.135 66.776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1742.800S Mon Apr 24 11:06:38 2023 -19.14614 -19.14279 -19.14071 -19.13032 -19.12033 -19.10975 -19.10915 -1.04233 -1.03228 -1.02588 -1.02037 -1.00653 -0.99926 -0.99266 -0.57105 -0.55860 -0.55088 -0.54686 -0.53060 -0.52305 -0.51476 -0.44768 -0.42437 -0.41847 -0.40112 -0.39122 -0.38948 -0.36739 -0.34543 -0.33995 -0.33128 -0.32787 -0.32163 -0.31415 -0.29857 -0.00635 0.02557 0.02630 0.04671 0.07264 0.08925 0.09337 0.10855 0.11332 0.11800 0.13623 0.14015 0.15062 0.16069 0.16718 0.17417 0.17641 0.18756 0.19681 0.20737 0.21654 0.21863 0.22378 0.23182 0.23799 0.24470 0.25312 0.25586 0.26274 0.26430 0.26862 0.27579 0.27947 0.28879 0.30613 0.32957 0.34288 0.40124 0.42454 0.42918 0.44869 0.46852 0.48857 0.51297 0.52019 0.52965 0.54300 0.54746 0.55196 0.56683 0.58071 0.61803 0.62281 0.63799 0.64102 0.65717 0.89144 0.91806 0.92940 0.94156 0.96242 0.97906 0.99150 0.99979 1.00711 1.01702 1.02049 1.03796 1.04097 1.04581 1.05142 1.06502 1.07396 1.08414 1.09331 1.11174 1.14495 1.20191 1.24693 1.25218 1.25849 1.26919 1.29069 1.29423 1.30407 1.34787 1.35479 1.36545 1.37898 1.38731 1.40903 1.43213 1.46827 1.47816 1.48828 1.52161 1.53496 1.56481 1.58943 1.59344 1.60913 1.61321 1.62887 1.65408 1.68619 1.70776 1.72998 1.76884 1.77116 1.80706 1.82030 1.85989 2.01118 2.01484 2.02875 2.03244 2.08946 2.17012 2.19249 2.25662 2.26751 2.28726 2.30305 2.32091 2.38439 2.41471 2.44485 2.47374 2.48965 2.50704 2.57921 2.63972 2.64922 2.65769 2.68890 2.69248 2.73797 2.77120 2.79088 2.84936 3.05723 3.07020 3.07358 3.08958 3.11821 3.12182 3.13067 3.13899 3.14216 3.14970 3.16463 3.17839 3.20007 3.21766 3.28887 3.31233 3.32185 3.33653 3.34243 3.34653 3.35770 3.65483 3.67758 3.69488 3.70025 3.72897 3.75880 3.76756 3.88424 3.88553 3.89879 3.91098 3.92181 3.93420 3.94872 4.94650 4.97984 4.99096 4.99768 5.02448 5.05491 5.06627 5.34133 5.37186 5.38361 5.40967 5.42758 5.44152 5.48195 5.62485 5.63824 5.64036 5.66226 5.66811 5.69197 5.71236 49.86046 49.89114 49.90224 49.90803 49.91699 49.94075 49.95492 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 -0.652456 0.340279 0.360558 0.288985 -0.747463 0.387026 -0.619920 0.362985 0.303041 0.326325 -0.630767 0.361022 -0.733393 0.392105 0.309428 -0.658464 0.283135 0.378695 -0.731021 0.304460 0.375439 -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 0.048382 -0.057396 0.069390 0.019240 -0.031860 0.003367 -0.051122 0.00000 1.10331878e+00 -1.20370603e-01 1.02938976e+00 6.53387073e+01 9.26910055e-02 6.21573117e+01 -1.67516479e+00 -1.80723783e-01 5.65623369e+01 -4.4211 -2.6135 0.0007 0.0010 0.0016 3.7439 39.0763 65.8925 73.4909 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 39.0750 65.8919 73.4906 81.6216 96.1373 106.2612 160.4303 172.7927 184.0679 200.1764 211.1445 216.7242 239.0491 266.6054 277.7862 283.2535 291.2108 312.2421 330.1819 412.4694 417.4903 458.4441 511.4895 539.1765 546.2200 560.6729 575.0697 643.0489 700.0451 728.7060 736.2216 770.9668 794.1596 885.5459 1026.2151 1087.9795 1631.8652 1654.0795 1655.1232 1668.9126 1679.8347 1701.9533 1721.3405 3125.5131 3277.6640 3406.1620 3508.8002 3569.1205 3597.9554 3658.4099 3682.1806 3700.0068 3791.2872 3881.7204 3884.2891 3887.4530 3896.9391 4.0578 5.9897 6.0525 6.6626 6.4080 5.0808 3.1172 2.2976 2.2987 5.4571 5.5702 5.3689 4.7766 4.2243 3.1097 1.5626 1.4438 2.6780 1.1165 1.0339 1.0780 1.0489 1.0592 1.0624 1.0888 1.0459 1.0576 1.0413 1.0594 1.0610 1.0334 1.1012 1.0531 1.0775 1.0384 1.0422 1.0730 1.0700 1.0739 1.0705 1.0740 1.0707 1.0644 1.0688 1.0664 1.0642 1.0615 1.0574 1.0540 1.0713 1.0565 1.0722 1.0752 1.0661 1.0674 1.0668 1.0684 0.0037 0.0153 0.0193 0.0262 0.0349 0.0338 0.0473 0.0404 0.0459 0.1288 0.1463 0.1486 0.1608 0.1769 0.1414 0.0739 0.0721 0.1538 0.0717 0.1036 0.1107 0.1299 0.1633 0.1820 0.1914 0.1937 0.2061 0.2537 0.3059 0.3319 0.3300 0.3856 0.3913 0.4978 0.6443 0.7268 1.6834 1.7248 1.7333 1.7567 1.7856 1.8274 1.8582 6.1516 6.7501 7.2745 7.7003 7.9365 8.0388 8.4479 8.4401 8.6483 9.1059 9.4642 9.4885 9.4989 9.5591 4.8689 2.6158 1.1780 0.5996 0.8279 1.3548 5.7405 40.9032 36.0593 5.5139 10.4274 11.4772 13.0687 13.3699 27.5599 21.4949 74.9350 35.8696 20.5398 4.5929 118.2143 106.8800 150.2734 79.0774 130.0277 118.6533 56.0345 82.8538 244.9797 308.6274 53.9774 388.1948 105.8895 21.5161 49.1010 162.4701 144.5564 71.3976 52.9783 68.3810 39.8914 23.3310 55.9531 912.8093 771.1693 828.7699 651.5070 426.4596 379.6858 135.7911 256.9654 784.9415 243.4139 65.4883 68.0991 59.3227 79.2058 -0.11 0.02 0.01 -0.16 0.03 -0.02 -0.06 0.05 -0.04 -0.09 0.03 0.02 -0.02 -0.03 -0.14 -0.01 -0.01 -0.11 0.04 -0.01 -0.06 0.03 -0.00 -0.00 -0.08 0.01 -0.18 0.02 -0.01 -0.07 -0.13 0.02 -0.02 -0.09 -0.02 -0.06 -0.01 0.02 -0.13 0.05 0.02 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.323021 1.771E-9 1.197E-5 0.1767463 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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:1.1341,1.1003,-1.6079;1.5618,.9919,-.7367;.7279,.238,-1.8007;.821,1.9635,1.1052;-.2762,-.8254,2.0333;-.9904,-.4792,1.4244;-1.9293,.081,.1854;-1.7022,1.0166,.0129;-.6656,-.922,2.9073;-1.6212,-.3996,-.603;1.5028,1.2815,1.1818;1.054,.5439,1.6276;-.3807,-1.3412,-1.753;.0501,-1.9639,-1.122;-.5706,-1.8363,-2.5552;.7659,-2.6689,.298;.7695,-3.5873,.5798;.4585,-2.134,1.061;-.7388,2.5376,-.3619;-1.0514,3.3631,-.7422;-.0811,2.1461,-.9932; 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 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:1.1341,1.1003,-1.6079;1.5618,.9919,-.7367;.7279,.238,-1.8007;.821,1.9635,1.1052;-.2762,-.8254,2.0333;-.9904,-.4792,1.4244;-1.9293,.081,.1854;-1.7022,1.0166,.0129;-.6656,-.922,2.9073;-1.6212,-.3996,-.603;1.5028,1.2815,1.1818;1.054,.5439,1.6277;-.3807,-1.3412,-1.753;.0501,-1.9639,-1.122;-.5706,-1.8363,-2.5552;.7659,-2.6689,.298;.7695,-3.5873,.5798;.4585,-2.134,1.061;-.7388,2.5376,-.3619;-1.0514,3.3631,-.7422;-.0811,2.1461,-.9932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 395.2760809865 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) -0.0187188581 0.000000 0.976524 0.000000 0.972457 1.547828 0.000000 2.864308 2.210319 3.380903 0.000000 4.353737 3.788612 4.103433 3.137364 0.000000 4.025245 3.653494 3.723944 3.057776 1.000338 0.000000 3.693046 3.723886 3.321059 3.457493 2.639899 1.652431 0.000000 3.267805 3.349064 3.130637 2.908028 3.083567 2.176333 0.978093 0.000000 5.264472 4.680029 5.044972 3.712626 0.961634 1.581280 3.164113 3.634559 0.000000 3.294071 3.476425 2.712789 3.803538 2.990039 2.124731 0.973317 1.546470 3.675295 0.000000 2.819795 1.941159 3.253409 0.967387 2.885961 3.061860 3.770062 3.421809 3.540422 3.971289 0.000000 3.283989 2.459417 3.457346 1.530554 1.951625 2.295131 3.345822 3.229203 2.596785 3.608699 0.971737 0.000000 2.876882 3.201527 1.930066 4.531591 3.822760 3.348248 2.859710 3.228660 4.687765 1.935972 4.363470 4.128098 0.000000 3.286306 3.342179 2.401669 4.580307 3.370248 3.125836 3.131850 3.638942 4.222842 2.347241 4.236780 3.854491 0.985676 0.000000 3.525138 3.981556 2.560858 5.456571 4.707795 4.225532 3.610051 4.001837 5.539270 2.641761 5.290111 5.079478 0.961583 1.567104 0.000000 4.239674 3.886653 3.585523 4.702599 2.737858 3.024556 3.852058 4.444758 3.450912 3.414612 4.114652 3.489013 2.698951 1.739483 3.258920 0.000000 5.185756 4.830139 4.505665 5.575894 3.291594 3.670264 4.571139 5.256124 3.818418 4.156419 4.960412 4.271503 3.436587 2.459505 3.832825 0.960634 0.000000 4.247340 3.771010 3.726673 4.113773 1.788181 2.229244 3.372574 3.961499 2.478085 3.178374 3.573651 2.801212 3.041678 2.227394 3.771618 0.981240 1.562195 0.000000 2.669448 2.796814 3.083742 2.217021 4.154599 3.515025 2.784195 1.839067 4.760450 3.076360 2.997616 3.338796 4.136254 4.632843 4.895864 5.459629 6.377805 5.028136 0.000000 3.262800 3.528588 3.748659 2.979563 5.084059 4.411491 3.521840 2.549487 5.641784 3.808153 3.815595 4.242284 4.858178 5.452875 5.527315 6.385119 7.305573 5.979079 0.961125 0.000000 1.717042 2.024059 2.224282 2.291373 4.245819 3.682861 3.011523 2.217206 4.996798 3.000789 2.826077 3.274771 3.581678 4.114050 4.305665 5.056562 6.005784 4.778063 0.992123 1.576550 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:-1.3067,-1.3394,-1.2613;-1.0399,-.4779,-1.6357;-.5035,-1.6949,-.844;-1.718,1.4602,-.8175;1.1452,1.8492,.4047;.6774,1.2709,1.0736;-.114,.0966,1.9252;-1.0566,.0956,1.6638;1.3717,2.6732,.8456;.2397,-.7442,1.5856;-1.0088,1.4564,-1.4754;-.2239,1.7483,-.9825;1.021,-1.9703,.3073;1.7548,-1.4313,-.0702;1.3688,-2.8529,.4643;2.7111,-.1147,-.6849;3.663,.0088,-.6481;2.2997,.7104,-.349;-2.5832,.0316,.6404;-3.4711,-.2204,.9087;-2.2787,-.6215,-.0415; 1.4024978 0.9978599 0.8966508 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= 3.54D-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 -535.323021029995 -535.323021030 1 5.336065494336e+02 -2.056898874589e+03 5.927119419969e+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. PT34.100S Mon Apr 24 11:06:43 2023 -19.14614 -19.14279 -19.14071 -19.13032 -19.12033 -19.10974 -19.10915 -1.04233 -1.03228 -1.02588 -1.02037 -1.00653 -0.99926 -0.99266 -0.57105 -0.55860 -0.55088 -0.54686 -0.53060 -0.52305 -0.51476 -0.44768 -0.42437 -0.41847 -0.40112 -0.39122 -0.38948 -0.36739 -0.34543 -0.33995 -0.33128 -0.32787 -0.32163 -0.31415 -0.29857 -0.00635 0.02557 0.02630 0.04671 0.07264 0.08925 0.09337 0.10855 0.11332 0.11800 0.13623 0.14015 0.15062 0.16069 0.16718 0.17417 0.17641 0.18756 0.19681 0.20737 0.21654 0.21863 0.22378 0.23182 0.23799 0.24470 0.25312 0.25586 0.26274 0.26430 0.26862 0.27579 0.27947 0.28879 0.30613 0.32957 0.34288 0.40124 0.42454 0.42918 0.44869 0.46852 0.48857 0.51297 0.52019 0.52965 0.54300 0.54746 0.55196 0.56683 0.58071 0.61803 0.62281 0.63799 0.64102 0.65717 0.89144 0.91806 0.92940 0.94156 0.96242 0.97906 0.99150 0.99979 1.00711 1.01702 1.02049 1.03796 1.04097 1.04581 1.05142 1.06502 1.07396 1.08414 1.09331 1.11174 1.14495 1.20191 1.24693 1.25218 1.25849 1.26919 1.29069 1.29423 1.30407 1.34787 1.35479 1.36545 1.37898 1.38731 1.40903 1.43213 1.46827 1.47816 1.48828 1.52161 1.53496 1.56481 1.58943 1.59344 1.60913 1.61321 1.62887 1.65408 1.68619 1.70776 1.72998 1.76884 1.77116 1.80706 1.82030 1.85989 2.01118 2.01484 2.02875 2.03244 2.08946 2.17012 2.19249 2.25662 2.26751 2.28726 2.30305 2.32091 2.38439 2.41471 2.44485 2.47374 2.48965 2.50704 2.57921 2.63972 2.64922 2.65769 2.68890 2.69248 2.73797 2.77120 2.79088 2.84936 3.05723 3.07020 3.07358 3.08958 3.11821 3.12182 3.13067 3.13899 3.14217 3.14970 3.16463 3.17839 3.20007 3.21766 3.28887 3.31233 3.32185 3.33653 3.34243 3.34653 3.35770 3.65483 3.67758 3.69488 3.70025 3.72897 3.75880 3.76756 3.88424 3.88553 3.89879 3.91098 3.92181 3.93420 3.94872 4.94651 4.97984 4.99096 4.99768 5.02447 5.05491 5.06627 5.34133 5.37186 5.38361 5.40967 5.42758 5.44152 5.48195 5.62485 5.63824 5.64036 5.66226 5.66811 5.69197 5.71236 49.86046 49.89114 49.90224 49.90803 49.91699 49.94075 49.95492 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 -0.652456 0.340279 0.360558 0.288985 -0.747463 0.387026 -0.619919 0.362985 0.303041 0.326325 -0.630767 0.361022 -0.733393 0.392105 0.309428 -0.658463 0.283135 0.378695 -0.731021 0.304460 0.375439 -0.00000 2.8044 -0.3060 2.6164 3.8476 -30.5906 -38.9741 -58.8652 0.3440 -4.0993 0.7586 12.2194 3.8358 -16.0553 0.3440 -4.0993 0.7586 14.8854 -4.5168 1.1844 28.6356 -1.5610 13.9715 4.2261 -1.4148 23.3396 3.6736 -503.6938 -388.7066 -459.9201 19.6800 -64.9527 -15.2886 12.1087 -14.9131 7.5769 -203.0432 -212.3459 -164.7278 -10.1795 -0.4228 5.5324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.323021 RMSD=2.864e-09 Dipole=-0.9940739,-1.1349211,0.1233489 Quadrupole=-11.7097045,8.6445834,3.0651211,-3.7146747,0.8348826,-1.063748 PG=C01 [X(H14O7)] 0 1.1340576651 1.1002627885 -1.6078782796 0 1.5617635649 0.991938154 -0.7367108673 0 0.7279027876 0.2379709497 -1.8006565419 0 0.8210128721 1.9635426414 1.1052402503 0 -0.276164574 -0.8253506121 2.0333180113 0 -0.9903632936 -0.4792122526 1.424396875 0 -1.9292583928 0.0809672146 0.1853640982 0 -1.7022311485 1.0165903711 0.0129281056 0 -0.665557989 -0.922014489 2.9072564914 0 -1.6211889816 -0.3996276877 -0.6029678357 0 1.502807361 1.2815378836 1.1818187233 0 1.0540329692 0.5438998637 1.6276498381 0 -0.3807238572 -1.3412161434 -1.7530314931 0 0.050142995 -1.9638577565 -1.1219782007 0 -0.5706250575 -1.8362649692 -2.5552200534 0 0.7658717469 -2.6689297191 0.2980244008 0 0.7695461758 -3.5873005819 0.5798018171 0 0.4585042175 -2.1339889501 1.0610423387 0 -0.7388102315 2.5375991199 -0.3619314267 0 -1.0513932536 3.363079576 -0.7422408613 0 -0.0811027839 2.1460798035 -0.9931538599 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 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:1.1341,1.1003,-1.6079;1.5618,.9919,-.7367;.7279,.238,-1.8007;.821,1.9635,1.1052;-.2762,-.8254,2.0333;-.9904,-.4792,1.4244;-1.9293,.081,.1854;-1.7022,1.0166,.0129;-.6656,-.922,2.9073;-1.6212,-.3996,-.603;1.5028,1.2815,1.1818;1.054,.5439,1.6277;-.3807,-1.3412,-1.753;.0501,-1.9639,-1.122;-.5706,-1.8363,-2.5552;.7659,-2.6689,.298;.7695,-3.5873,.5798;.4585,-2.134,1.061;-.7388,2.5376,-.3619;-1.0514,3.3631,-.7422;-.0811,2.1461,-.9932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 395.2760809865 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) -0.0187188581 0.000000 0.976524 0.000000 0.972457 1.547828 0.000000 2.864308 2.210319 3.380903 0.000000 4.353737 3.788612 4.103433 3.137364 0.000000 4.025245 3.653494 3.723944 3.057776 1.000338 0.000000 3.693046 3.723886 3.321059 3.457493 2.639899 1.652431 0.000000 3.267805 3.349064 3.130637 2.908028 3.083567 2.176333 0.978093 0.000000 5.264472 4.680029 5.044972 3.712626 0.961634 1.581280 3.164113 3.634559 0.000000 3.294071 3.476425 2.712789 3.803538 2.990039 2.124731 0.973317 1.546470 3.675295 0.000000 2.819795 1.941159 3.253409 0.967387 2.885961 3.061860 3.770062 3.421809 3.540422 3.971289 0.000000 3.283989 2.459417 3.457346 1.530554 1.951625 2.295131 3.345822 3.229203 2.596785 3.608699 0.971737 0.000000 2.876882 3.201527 1.930066 4.531591 3.822760 3.348248 2.859710 3.228660 4.687765 1.935972 4.363470 4.128098 0.000000 3.286306 3.342179 2.401669 4.580307 3.370248 3.125836 3.131850 3.638942 4.222842 2.347241 4.236780 3.854491 0.985676 0.000000 3.525138 3.981556 2.560858 5.456571 4.707795 4.225532 3.610051 4.001837 5.539270 2.641761 5.290111 5.079478 0.961583 1.567104 0.000000 4.239674 3.886653 3.585523 4.702599 2.737858 3.024556 3.852058 4.444758 3.450912 3.414612 4.114652 3.489013 2.698951 1.739483 3.258920 0.000000 5.185756 4.830139 4.505665 5.575894 3.291594 3.670264 4.571139 5.256124 3.818418 4.156419 4.960412 4.271503 3.436587 2.459505 3.832825 0.960634 0.000000 4.247340 3.771010 3.726673 4.113773 1.788181 2.229244 3.372574 3.961499 2.478085 3.178374 3.573651 2.801212 3.041678 2.227394 3.771618 0.981240 1.562195 0.000000 2.669448 2.796814 3.083742 2.217021 4.154599 3.515025 2.784195 1.839067 4.760450 3.076360 2.997616 3.338796 4.136254 4.632843 4.895864 5.459629 6.377805 5.028136 0.000000 3.262800 3.528588 3.748659 2.979563 5.084059 4.411491 3.521840 2.549487 5.641784 3.808153 3.815595 4.242284 4.858178 5.452875 5.527315 6.385119 7.305573 5.979079 0.961125 0.000000 1.717042 2.024059 2.224282 2.291373 4.245819 3.682861 3.011523 2.217206 4.996798 3.000789 2.826077 3.274771 3.581678 4.114050 4.305665 5.056562 6.005784 4.778063 0.992123 1.576550 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:-1.3067,-1.3394,-1.2613;-1.0399,-.4779,-1.6357;-.5035,-1.6949,-.844;-1.718,1.4602,-.8175;1.1452,1.8492,.4047;.6774,1.2709,1.0736;-.114,.0966,1.9252;-1.0566,.0956,1.6638;1.3717,2.6732,.8456;.2397,-.7442,1.5856;-1.0088,1.4564,-1.4754;-.2239,1.7483,-.9825;1.021,-1.9703,.3073;1.7548,-1.4313,-.0702;1.3688,-2.8529,.4643;2.7111,-.1147,-.6849;3.663,.0088,-.6481;2.2997,.7104,-.349;-2.5832,.0316,.6404;-3.4711,-.2204,.9087;-2.2787,-.6215,-.0415; 1.4024978 0.9978599 0.8966508 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= 3.54D-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 -535.323021029995 -535.323021030 1 5.336065494336e+02 -2.056898874589e+03 5.927119419969e+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 7.1840 172.58 0.0354 0.000 35 36 0.69439 -535.059013209 2 Singlet-A 7.5697 163.79 0.0507 0.000 34 36 0.68226 3 Singlet-A 7.7185 160.63 0.0126 0.000 33 36 0.68670 4 Singlet-A 7.7984 158.99 0.0294 0.000 31 36 0.63138 31 38 0.10471 32 36 0.22123 5 Singlet-A 7.9112 156.72 0.0240 0.000 31 36 -0.20015 32 36 0.57816 32 37 0.21609 32 38 -0.17409 35 38 0.12111 6 Singlet-A 8.0327 154.35 0.0068 0.000 30 36 0.50666 31 37 -0.10959 31 38 -0.10671 32 36 0.12029 35 37 0.33924 35 38 -0.20224 7 Singlet-A 8.0624 153.78 0.0449 0.000 30 36 -0.39590 35 37 0.49570 35 38 -0.23219 8 Singlet-A 8.1570 152.00 0.0170 0.000 29 36 -0.20139 35 37 0.28926 35 38 0.58165 9 Singlet-A 8.1896 151.39 0.0909 0.000 29 36 0.60195 29 37 -0.11116 30 38 0.14007 31 39 0.11550 35 37 0.12716 35 38 0.17253 10 Singlet-A 8.4498 146.73 0.0310 0.000 34 37 0.59581 34 38 -0.32085 11 Singlet-A 8.5159 145.59 0.0023 0.000 33 37 0.14570 33 38 0.17349 34 37 0.32299 34 38 0.54816 35 39 0.11379 12 Singlet-A 8.5539 144.94 0.0197 0.000 32 36 -0.26741 32 37 0.41170 32 38 -0.36774 32 39 0.18134 33 38 0.13198 34 38 0.15217 13 Singlet-A 8.6515 143.31 0.0085 0.000 33 37 0.63404 33 38 0.12259 34 38 -0.14004 35 39 -0.19147 14 Singlet-A 8.6758 142.91 0.0111 0.000 33 37 -0.17671 33 38 0.63038 34 38 -0.13723 35 39 -0.10810 15 Singlet-A 8.7928 141.01 0.0008 0.000 28 36 0.10720 30 36 0.17748 30 39 0.11969 31 37 0.25170 31 38 0.49640 32 38 0.15692 33 38 -0.10942 35 39 -0.20365 16 Singlet-A 8.8009 140.88 0.0024 0.000 31 37 0.10875 31 38 0.19497 33 37 0.10730 34 37 -0.11200 34 38 -0.11186 35 39 0.61701 17 Singlet-A 8.8520 140.06 0.0108 0.000 28 36 -0.22028 29 36 0.11804 29 38 -0.10578 29 39 -0.11947 30 36 0.13387 31 36 0.12494 31 37 0.47504 31 38 -0.18744 31 39 -0.27277 32 37 0.13131 18 Singlet-A 8.9342 138.77 0.0125 0.000 28 36 -0.11387 29 36 -0.20576 29 37 -0.11640 30 37 0.39748 30 38 0.40045 31 36 0.10726 31 37 0.12653 31 39 0.18232 19 Singlet-A 8.9707 138.21 0.0108 0.000 28 36 0.59111 30 37 0.12165 31 37 0.14578 31 38 -0.10462 31 39 -0.11070 32 37 -0.13312 32 38 -0.13040 20 Singlet-A 9.0110 137.59 0.0031 0.000 28 36 0.15379 30 37 0.10310 31 37 -0.10227 31 38 -0.16233 32 37 0.42763 32 38 0.47137 PT1616S Mon Apr 24 11:10:07 2023 -19.14614 -19.14279 -19.14071 -19.13032 -19.12033 -19.10974 -19.10915 -1.04233 -1.03228 -1.02588 -1.02037 -1.00653 -0.99926 -0.99266 -0.57105 -0.55860 -0.55088 -0.54686 -0.53060 -0.52305 -0.51476 -0.44768 -0.42437 -0.41847 -0.40112 -0.39122 -0.38948 -0.36739 -0.34543 -0.33995 -0.33128 -0.32787 -0.32163 -0.31415 -0.29857 -0.00635 0.02557 0.02630 0.04671 0.07264 0.08925 0.09337 0.10855 0.11332 0.11800 0.13623 0.14015 0.15062 0.16069 0.16718 0.17417 0.17641 0.18756 0.19681 0.20737 0.21654 0.21863 0.22378 0.23182 0.23799 0.24470 0.25312 0.25586 0.26274 0.26430 0.26862 0.27579 0.27947 0.28879 0.30613 0.32957 0.34288 0.40124 0.42454 0.42918 0.44869 0.46852 0.48857 0.51297 0.52019 0.52965 0.54300 0.54746 0.55196 0.56683 0.58071 0.61803 0.62281 0.63799 0.64102 0.65717 0.89144 0.91806 0.92940 0.94156 0.96242 0.97906 0.99150 0.99979 1.00711 1.01702 1.02049 1.03796 1.04097 1.04581 1.05142 1.06502 1.07396 1.08414 1.09331 1.11174 1.14495 1.20191 1.24693 1.25218 1.25849 1.26919 1.29069 1.29423 1.30407 1.34787 1.35479 1.36545 1.37898 1.38731 1.40903 1.43213 1.46827 1.47816 1.48828 1.52161 1.53496 1.56481 1.58943 1.59344 1.60913 1.61321 1.62887 1.65408 1.68619 1.70776 1.72998 1.76884 1.77116 1.80706 1.82030 1.85989 2.01118 2.01484 2.02875 2.03244 2.08946 2.17012 2.19249 2.25662 2.26751 2.28726 2.30305 2.32091 2.38439 2.41471 2.44485 2.47374 2.48965 2.50704 2.57921 2.63972 2.64922 2.65769 2.68890 2.69248 2.73797 2.77120 2.79088 2.84936 3.05723 3.07020 3.07358 3.08958 3.11821 3.12182 3.13067 3.13899 3.14217 3.14970 3.16463 3.17839 3.20007 3.21766 3.28887 3.31233 3.32185 3.33653 3.34243 3.34653 3.35770 3.65483 3.67758 3.69488 3.70025 3.72897 3.75880 3.76756 3.88424 3.88553 3.89879 3.91098 3.92181 3.93420 3.94872 4.94651 4.97984 4.99096 4.99768 5.02447 5.05491 5.06627 5.34133 5.37186 5.38361 5.40967 5.42758 5.44152 5.48195 5.62485 5.63824 5.64036 5.66226 5.66811 5.69197 5.71236 49.86046 49.89114 49.90224 49.90803 49.91699 49.94075 49.95492 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 -0.652456 0.340279 0.360558 0.288985 -0.747463 0.387026 -0.619919 0.362985 0.303041 0.326325 -0.630767 0.361022 -0.733393 0.392105 0.309428 -0.658463 0.283135 0.378695 -0.731021 0.304460 0.375439 -0.00000 2.8044 -0.3060 2.6164 3.8476 -30.5906 -38.9741 -58.8652 0.3440 -4.0993 0.7586 12.2194 3.8358 -16.0553 0.3440 -4.0993 0.7586 14.8854 -4.5168 1.1844 28.6356 -1.5610 13.9715 4.2261 -1.4148 23.3396 3.6736 -503.6938 -388.7066 -459.9201 19.6800 -64.9527 -15.2886 12.1087 -14.9131 7.5769 -203.0432 -212.3459 -164.7278 -10.1795 -0.4228 5.5324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.323021 RMSD=2.864e-09 PG=C01 [X(H14O7)] 0 1.1340576651 1.1002627885 -1.6078782796 0 1.5617635649 0.991938154 -0.7367108673 0 0.7279027876 0.2379709497 -1.8006565419 0 0.8210128721 1.9635426414 1.1052402503 0 -0.276164574 -0.8253506121 2.0333180113 0 -0.9903632936 -0.4792122526 1.424396875 0 -1.9292583928 0.0809672146 0.1853640982 0 -1.7022311485 1.0165903711 0.0129281056 0 -0.665557989 -0.922014489 2.9072564914 0 -1.6211889816 -0.3996276877 -0.6029678357 0 1.502807361 1.2815378836 1.1818187233 0 1.0540329692 0.5438998637 1.6276498381 0 -0.3807238572 -1.3412161434 -1.7530314931 0 0.050142995 -1.9638577565 -1.1219782007 0 -0.5706250575 -1.8362649692 -2.5552200534 0 0.7658717469 -2.6689297191 0.2980244008 0 0.7695461758 -3.5873005819 0.5798018171 0 0.4585042175 -2.1339889501 1.0610423387 0 -0.7388102315 2.5375991199 -0.3619314267 0 -1.0513932536 3.363079576 -0.7422408613 0 -0.0811027839 2.1460798035 -0.9931538599 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 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:1.1341,1.1003,-1.6079;1.5618,.9919,-.7367;.7279,.238,-1.8007;.821,1.9635,1.1052;-.2762,-.8254,2.0333;-.9904,-.4792,1.4244;-1.9293,.081,.1854;-1.7022,1.0166,.0129;-.6656,-.922,2.9073;-1.6212,-.3996,-.603;1.5028,1.2815,1.1818;1.054,.5439,1.6277;-.3807,-1.3412,-1.753;.0501,-1.9639,-1.122;-.5706,-1.8363,-2.5552;.7659,-2.6689,.298;.7695,-3.5873,.5798;.4585,-2.134,1.061;-.7388,2.5376,-.3619;-1.0514,3.3631,-.7422;-.0811,2.1461,-.9932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 395.2760809865 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) -0.0187188581 0.000000 0.976524 0.000000 0.972457 1.547828 0.000000 2.864308 2.210319 3.380903 0.000000 4.353737 3.788612 4.103433 3.137364 0.000000 4.025245 3.653494 3.723944 3.057776 1.000338 0.000000 3.693046 3.723886 3.321059 3.457493 2.639899 1.652431 0.000000 3.267805 3.349064 3.130637 2.908028 3.083567 2.176333 0.978093 0.000000 5.264472 4.680029 5.044972 3.712626 0.961634 1.581280 3.164113 3.634559 0.000000 3.294071 3.476425 2.712789 3.803538 2.990039 2.124731 0.973317 1.546470 3.675295 0.000000 2.819795 1.941159 3.253409 0.967387 2.885961 3.061860 3.770062 3.421809 3.540422 3.971289 0.000000 3.283989 2.459417 3.457346 1.530554 1.951625 2.295131 3.345822 3.229203 2.596785 3.608699 0.971737 0.000000 2.876882 3.201527 1.930066 4.531591 3.822760 3.348248 2.859710 3.228660 4.687765 1.935972 4.363470 4.128098 0.000000 3.286306 3.342179 2.401669 4.580307 3.370248 3.125836 3.131850 3.638942 4.222842 2.347241 4.236780 3.854491 0.985676 0.000000 3.525138 3.981556 2.560858 5.456571 4.707795 4.225532 3.610051 4.001837 5.539270 2.641761 5.290111 5.079478 0.961583 1.567104 0.000000 4.239674 3.886653 3.585523 4.702599 2.737858 3.024556 3.852058 4.444758 3.450912 3.414612 4.114652 3.489013 2.698951 1.739483 3.258920 0.000000 5.185756 4.830139 4.505665 5.575894 3.291594 3.670264 4.571139 5.256124 3.818418 4.156419 4.960412 4.271503 3.436587 2.459505 3.832825 0.960634 0.000000 4.247340 3.771010 3.726673 4.113773 1.788181 2.229244 3.372574 3.961499 2.478085 3.178374 3.573651 2.801212 3.041678 2.227394 3.771618 0.981240 1.562195 0.000000 2.669448 2.796814 3.083742 2.217021 4.154599 3.515025 2.784195 1.839067 4.760450 3.076360 2.997616 3.338796 4.136254 4.632843 4.895864 5.459629 6.377805 5.028136 0.000000 3.262800 3.528588 3.748659 2.979563 5.084059 4.411491 3.521840 2.549487 5.641784 3.808153 3.815595 4.242284 4.858178 5.452875 5.527315 6.385119 7.305573 5.979079 0.961125 0.000000 1.717042 2.024059 2.224282 2.291373 4.245819 3.682861 3.011523 2.217206 4.996798 3.000789 2.826077 3.274771 3.581678 4.114050 4.305665 5.056562 6.005784 4.778063 0.992123 1.576550 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:-1.3067,-1.3394,-1.2613;-1.0399,-.4779,-1.6357;-.5035,-1.6949,-.844;-1.718,1.4602,-.8175;1.1452,1.8492,.4047;.6774,1.2709,1.0736;-.114,.0966,1.9252;-1.0566,.0956,1.6638;1.3717,2.6732,.8456;.2397,-.7442,1.5856;-1.0088,1.4564,-1.4754;-.2239,1.7483,-.9825;1.021,-1.9703,.3073;1.7548,-1.4313,-.0702;1.3688,-2.8529,.4643;2.7111,-.1147,-.6849;3.663,.0088,-.6481;2.2997,.7104,-.349;-2.5832,.0316,.6404;-3.4711,-.2204,.9087;-2.2787,-.6215,-.0415; 1.4024978 0.9978599 0.8966508 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= 2.07D-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 -535.328654556674 -535.345034373243 -0.016379816569 -535.345152245024 -0.000117871781 -535.345223179329 -0.000070934305 -535.345237277199 -0.000014097870 -535.345237548855 -0.000000271656 -535.345237600793 -0.000000051938 -535.345237606357 -0.000000005564 -535.345237606386 -0.000000000029 -535.345237606 9 5.335450456317e+02 -2.056983601439e+03 5.928359560728e+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. PT544.800S Mon Apr 24 11:11:17 2023 -19.14431 -19.14073 -19.13952 -19.12853 -19.11928 -19.10967 -19.10878 -1.03970 -1.02946 -1.02333 -1.01763 -1.00423 -0.99698 -0.99064 -0.56832 -0.55567 -0.54799 -0.54413 -0.52838 -0.52110 -0.51302 -0.44650 -0.42322 -0.41770 -0.40027 -0.39139 -0.38950 -0.36750 -0.34448 -0.33870 -0.33056 -0.32678 -0.32097 -0.31403 -0.29890 -0.00654 0.02486 0.02566 0.04612 0.07124 0.08865 0.09272 0.10831 0.11409 0.11741 0.13569 0.13942 0.15028 0.15932 0.16507 0.17203 0.17542 0.18588 0.19515 0.20454 0.21350 0.21597 0.21941 0.22791 0.23443 0.24148 0.25190 0.25292 0.25993 0.26250 0.26455 0.27461 0.27712 0.28414 0.29917 0.31961 0.33786 0.37161 0.40698 0.41669 0.42118 0.44338 0.46136 0.47144 0.49424 0.49954 0.50726 0.51363 0.51950 0.52873 0.53526 0.54746 0.55854 0.57133 0.59253 0.59825 0.60508 0.63119 0.64439 0.65109 0.66359 0.67457 0.67994 0.70290 0.71335 0.74505 0.76050 0.77057 0.77818 0.80891 0.81363 0.81726 0.82573 0.83691 0.84065 0.85542 0.86354 0.87817 0.88847 0.89253 0.90679 0.91547 0.93241 0.93489 0.94141 0.94774 0.95076 0.96072 0.98406 0.98766 1.00951 1.01115 1.01378 1.01760 1.03914 1.04217 1.04757 1.08149 1.08550 1.08912 1.10351 1.10813 1.11318 1.11783 1.14175 1.15606 1.16185 1.17517 1.18513 1.20872 1.21134 1.22235 1.23160 1.23601 1.27001 1.27772 1.28622 1.29925 1.31687 1.32277 1.34685 1.35567 1.36917 1.37106 1.37414 1.39189 1.41491 1.44547 1.47713 1.48486 1.49756 1.50644 1.51092 1.53407 1.55219 1.57350 1.58240 1.60922 1.63392 1.66177 1.67771 1.68180 1.70932 1.73601 1.75918 1.80349 1.81551 1.86760 1.89940 1.93932 1.96101 2.01074 2.04026 2.06345 2.08856 2.11183 2.16224 2.18279 2.20368 2.26519 2.31307 2.66188 2.69619 2.70325 2.71094 2.72580 2.76008 2.76784 2.80730 2.83404 2.84516 2.87964 2.95266 2.97120 2.97653 3.09394 3.11362 3.12919 3.14836 3.15854 3.17117 3.21373 3.22459 3.25824 3.26336 3.28180 3.30944 3.32788 3.35138 3.36859 3.37557 3.39118 3.39427 3.40788 3.42079 3.42712 3.43154 3.43947 3.45886 3.46774 3.47285 3.48596 3.49419 3.50137 3.50623 3.53277 3.53869 3.58651 3.59321 3.61016 3.76792 3.80205 3.81196 3.81947 3.86907 3.88870 3.91688 3.97983 4.01185 4.03448 4.04309 4.10193 4.11185 4.12135 4.14768 4.16640 4.19381 4.20422 4.23034 4.26790 4.28504 4.31997 4.34031 4.35508 4.36496 4.37978 4.40334 4.40404 4.62053 4.62871 4.63771 4.64684 4.69750 4.69908 4.73507 4.79114 4.81758 4.83669 4.85822 4.86826 4.87749 4.90532 5.02497 5.04850 5.07043 5.07698 5.09244 5.10920 5.14604 5.15128 5.17441 5.19144 5.20097 5.20894 5.22541 5.23494 5.23694 5.25855 5.26353 5.27657 5.29556 5.29680 5.32020 5.33676 5.34822 5.35634 5.37091 5.38145 5.38867 5.39892 5.42104 5.43610 5.45300 5.46071 5.46833 5.47773 5.52249 5.53501 5.55633 5.56567 5.58431 5.59657 5.59967 5.61460 5.63462 5.63656 5.63934 5.67642 5.71728 5.74050 5.75268 5.77197 5.78448 5.79035 5.79473 5.80857 5.84850 5.87768 6.90305 6.93361 6.94475 6.97739 6.99072 7.01022 7.02374 7.02958 7.03875 7.04241 7.07420 7.09118 7.09812 7.15919 14.34079 14.34792 14.34936 14.35325 14.37475 14.38007 14.38417 14.39607 14.40777 14.41441 14.41904 14.42580 14.43119 14.43588 14.45651 14.46407 14.47034 14.47602 14.49284 14.49883 14.51388 14.65426 14.66240 14.66665 14.67851 14.68875 14.69978 14.72315 15.02720 15.04602 15.05184 15.06142 15.07985 15.09120 15.11418 49.99190 50.00299 50.00664 50.02270 50.04862 50.05967 50.08594 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 -0.669659 0.323622 0.347046 0.256843 -0.741791 0.468143 -0.654143 0.362731 0.260742 0.307763 -0.595761 0.347353 -0.666506 0.415676 0.258391 -0.643493 0.231848 0.401259 -0.682974 0.256532 0.416379 -0.00000 2.6647 -0.2921 2.4346 3.6212 -30.9179 -38.8386 -57.7413 0.3404 -3.9708 0.7694 11.5814 3.6607 -15.2421 0.3404 -3.9708 0.7694 13.9698 -4.9758 0.8748 27.6518 -1.5866 13.0276 3.7165 -0.8908 22.3317 3.2914 -510.5738 -388.7844 -451.2379 17.9879 -64.5678 -13.2845 11.8474 -13.1276 7.0056 -202.7228 -210.1260 -162.7931 -8.6844 0.5488 5.0505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3452376 RMSD=9.455e-09 Dipole=-0.9243485,-1.0779353,0.1155276 Quadrupole=-11.1161209,8.1865073,2.9296136,-3.5903951,0.7674329,-1.0119262 PG=C01 [X(H14O7)] 0 1.1340576651 1.1002627885 -1.6078782796 0 1.5617635649 0.991938154 -0.7367108673 0 0.7279027876 0.2379709497 -1.8006565419 0 0.8210128721 1.9635426414 1.1052402503 0 -0.276164574 -0.8253506121 2.0333180113 0 -0.9903632936 -0.4792122526 1.424396875 0 -1.9292583928 0.0809672146 0.1853640982 0 -1.7022311485 1.0165903711 0.0129281056 0 -0.665557989 -0.922014489 2.9072564914 0 -1.6211889816 -0.3996276877 -0.6029678357 0 1.502807361 1.2815378836 1.1818187233 0 1.0540329692 0.5438998637 1.6276498381 0 -0.3807238572 -1.3412161434 -1.7530314931 0 0.050142995 -1.9638577565 -1.1219782007 0 -0.5706250575 -1.8362649692 -2.5552200534 0 0.7658717469 -2.6689297191 0.2980244008 0 0.7695461758 -3.5873005819 0.5798018171 0 0.4585042175 -2.1339889501 1.0610423387 0 -0.7388102315 2.5375991199 -0.3619314267 0 -1.0513932536 3.363079576 -0.7422408613 0 -0.0811027839 2.1460798035 -0.9931538599