Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF145 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6501,.8566,-1.4956;-.6164,1.642,-.8944;-1.1722,1.1317,-2.2551;2.9678,-1.3937,.4294;.1852,-2.5859,1.0175;-.0632,-3.4074,.5839;-1.7939,-.8087,.4644;-1.4627,-.3091,-.3038;.9961,-2.2876,.5434;-1.0845,-1.4598,.6638;2.4299,-1.8001,-.257;2.2439,-1.0718,-.8942;1.9357,.1993,-2.01;1.9557,-.1968,-2.8853;.996,.4473,-1.8688;-1.5166,1.2081,2.2342;-2.4077,1.5057,2.4416;-1.6452,.4292,1.6398;-.5641,2.8474,.2963;.375,2.9565,.4754;-.9045,2.3178,1.0552; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071488/Gau-20381.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071488/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF145 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9897 0.9618 1.8546 1.7368 1.6951 0.9621 0.9616 0.9855 1.7336 0.9744 0.9833 1.7135 1.7129 0.9854 1.7191 0.961 0.9821 0.9621 0.9882 1.731 0.9622 0.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 6 6 9 8 8 10 4 4 9 12 12 14 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 15 8 15 15 9 10 10 10 18 18 9 12 12 14 15 15 18 21 21 20 21 21 105.7343 97.0848 106.571 116.7073 114.3425 113.9081 104.7267 105.8902 107.9362 104.7248 98.0993 106.0602 104.7632 104.7497 110.7615 106.4195 105.3649 104.7719 104.6538 106.0211 98.1374 103.9791 98.5137 104.7545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 4 4 1 13 7 5 2 4 4 4 1 13 7 5 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7885 181.5256 179.3258 180.5585 176.6229 173.3842 175.6442 185.8993 169.0051 179.8491 180.6898 179.937 182.5525 180.014 173.4582 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 10 10 8 8 10 10 4 4 9 9 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 4 12 17 21 17 21 14 15 14 15 2 20 2 20 -112.0134 -5.2338 137.6121 -115.6083 -2.3143 104.4653 97.6176 -150.3922 -145.5217 -33.5315 -7.3785 104.6117 -128.0604 125.0933 112.245 5.3988 -3.8113 -110.6575 -96.2397 160.8847 15.497 -87.3786 -144.6276 102.8142 102.5689 -9.9893 108.2049 0.2743 -144.5405 107.5289 142.9741 -106.0667 -104.5067 6.4525 -109.9009 144.4471 -2.802 -108.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 371.9366853429 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= 2.87D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00075 0.00147 0.00306 0.00385 0.00460 0.00494 0.00720 0.01016 0.01068 0.01263 0.01383 0.01570 0.01635 0.01750 0.01960 0.02550 0.03587 0.03722 0.04144 0.04227 0.04561 0.04827 0.04913 0.05519 0.05907 0.06041 0.06265 0.06526 0.07054 0.07125 0.07160 0.07371 0.07691 0.07837 0.08112 0.08690 0.09470 0.09834 0.10597 0.10922 0.12748 0.13675 0.47052 0.47733 0.48253 0.48881 0.49627 0.50452 0.50969 0.51532 0.55023 0.55045 0.55067 0.55179 0.55277 0.58057 -2.17307604e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86673 1.82424 3.48935 3.34252 3.31138 1.82354 1.82360 1.86262 3.38262 1.84835 1.85653 3.31613 3.32128 1.86274 3.32021 1.82376 1.85913 1.82359 1.86707 3.35686 1.82392 1.86219 1.85102 1.71557 1.95470 2.05675 2.00018 1.86606 1.83575 1.93020 1.86897 1.84109 1.73185 1.88440 1.93532 1.83805 1.92134 1.91944 1.92098 1.83687 1.83857 1.94916 1.72038 1.92548 1.74268 1.83789 3.06559 3.13155 3.11758 3.16910 3.13562 3.08231 3.00262 3.07287 3.28442 2.95933 3.12544 3.18137 3.17231 3.19175 3.17510 3.00002 -1.93392 -0.02012 2.40311 -1.96627 0.07255 1.98635 1.58414 -2.62965 -2.58013 -0.51074 -0.26080 1.80859 -2.23126 2.14608 1.94004 0.03420 0.02678 -1.87907 -1.83299 2.61438 0.16812 -1.66770 -2.34723 1.91528 1.88147 -0.13920 1.98250 -0.01163 -2.40450 1.88456 2.38449 -1.88886 -1.80344 0.20640 -1.92353 2.38720 -0.02051 -1.99296 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 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 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00018 0.00009 0.00009 0.00000 0.00000 0.00000 0.00011 -0.00002 -0.00001 0.00005 0.00008 -0.00001 0.00016 0.00000 -0.00001 0.00000 -0.00000 -0.00019 0.00000 0.00003 -0.00000 0.00005 0.00024 -0.00021 0.00018 -0.00025 -0.00001 -0.00001 -0.00005 0.00001 0.00016 0.00006 -0.00002 -0.00001 -0.00027 0.00001 0.00013 0.00001 -0.00001 -0.00017 0.00012 -0.00002 -0.00002 -0.00003 -0.00007 0.00003 0.00008 0.00000 0.00011 0.00002 -0.00013 -0.00006 -0.00002 -0.00021 -0.00001 -0.00004 -0.00000 -0.00001 -0.00003 0.00008 -0.00033 -0.00025 -0.00026 -0.00018 -0.00013 -0.00005 -0.00015 -0.00007 0.00017 0.00026 -0.00020 -0.00011 -0.00012 -0.00007 0.00008 0.00013 0.00029 0.00034 0.00054 0.00033 0.00049 0.00028 -0.00064 -0.00046 -0.00062 -0.00044 0.00010 0.00027 0.00017 0.00034 0.00043 0.00054 0.00028 0.00039 -0.00020 -0.00015 -0.00018 -0.00014 -0.00000 -0.00000 0.00015 0.00007 -0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00007 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00001 0.00000 0.00004 0.00001 0.00004 -0.00007 0.00006 -0.00008 -0.00000 0.00003 -0.00010 -0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00009 -0.00001 0.00001 -0.00003 0.00005 0.00001 -0.00000 0.00005 -0.00005 0.00007 0.00003 -0.00006 0.00011 0.00012 0.00005 0.00007 0.00005 0.00010 -0.00002 -0.00010 -0.00002 0.00009 -0.00003 -0.00004 0.00009 -0.00001 -0.00008 -0.00009 -0.00011 -0.00012 -0.00007 -0.00008 0.00007 0.00006 0.00019 0.00018 0.00007 0.00006 0.00025 0.00018 0.00031 0.00023 0.00037 0.00030 -0.00004 -0.00005 -0.00006 -0.00006 0.00022 0.00022 0.00020 0.00021 0.00011 0.00007 0.00009 0.00004 -0.00012 -0.00014 -0.00013 -0.00015 -0.00028 -0.00036 -0.00023 -0.00030 -0.00000 -0.00000 0.00033 0.00015 0.00006 0.00000 0.00000 0.00001 0.00013 -0.00001 0.00000 -0.00002 0.00010 -0.00001 0.00016 0.00000 -0.00001 -0.00000 0.00000 -0.00028 -0.00000 0.00003 0.00004 0.00006 0.00027 -0.00027 0.00024 -0.00033 -0.00001 0.00003 -0.00015 -0.00001 0.00015 0.00008 0.00000 0.00001 -0.00035 0.00000 0.00014 -0.00002 0.00004 -0.00016 0.00011 0.00003 -0.00007 0.00004 -0.00004 -0.00003 0.00019 0.00012 0.00016 0.00010 -0.00008 0.00004 -0.00004 -0.00030 -0.00003 0.00005 -0.00003 -0.00005 0.00006 0.00007 -0.00040 -0.00033 -0.00037 -0.00030 -0.00019 -0.00012 -0.00008 -0.00001 0.00036 0.00044 -0.00013 -0.00005 0.00013 0.00011 0.00038 0.00036 0.00066 0.00064 0.00049 0.00028 0.00043 0.00022 -0.00042 -0.00025 -0.00041 -0.00024 0.00021 0.00034 0.00026 0.00038 0.00031 0.00040 0.00015 0.00023 -0.00048 -0.00051 -0.00041 -0.00044 1.86673 1.82424 3.48969 3.34268 3.31144 1.82355 1.82360 1.86262 3.38275 1.84834 1.85653 3.31611 3.32139 1.86273 3.32036 1.82377 1.85912 1.82359 1.86707 3.35659 1.82392 1.86222 1.85106 1.71564 1.95497 2.05648 2.00042 1.86573 1.83574 1.93023 1.86883 1.84108 1.73201 1.88447 1.93532 1.83806 1.92099 1.91945 1.92112 1.83685 1.83860 1.94900 1.72049 1.92551 1.74261 1.83793 3.06555 3.13152 3.11777 3.16922 3.13578 3.08240 3.00254 3.07291 3.28438 2.95902 3.12541 3.18143 3.17228 3.19170 3.17516 3.00009 -1.93432 -0.02045 2.40275 -1.96657 0.07235 1.98622 1.58406 -2.62965 -2.57977 -0.51030 -0.26093 1.80854 -2.23113 2.14619 1.94043 0.03456 0.02744 -1.87842 -1.83250 2.61467 0.16855 -1.66747 -2.34766 1.91504 1.88105 -0.13944 1.98271 -0.01129 -2.40424 1.88494 2.38480 -1.88846 -1.80329 0.20663 -1.92401 2.38669 -0.02092 -1.99340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001439 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.086601e-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 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9878 0.9653 1.8465 1.7688 1.7523 0.965 0.965 0.9857 1.79 0.9781 0.9824 1.7548 1.7575 0.9857 1.757 0.9651 0.9838 0.965 0.988 1.7764 0.9652 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 6 6 9 8 8 10 4 4 9 12 12 14 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 15 8 15 15 9 10 10 10 18 18 9 12 12 14 15 15 18 21 21 20 21 21 106.0557 98.2952 111.9958 117.8433 114.6019 106.9174 105.1807 110.5923 107.0843 105.4868 99.2279 107.9681 110.8855 105.3125 110.0847 109.976 110.0642 105.2446 105.3421 111.6785 98.5703 110.322 99.8481 105.3033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 4 4 1 13 7 5 2 4 4 4 1 13 7 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.6451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4248 178.6241 181.5759 179.6579 176.6032 172.0374 176.0627 188.1836 169.557 179.0744 182.2793 181.7601 182.8735 181.9198 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 10 10 8 8 10 10 4 4 9 9 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 4 12 17 21 17 21 14 15 14 15 2 20 2 -110.8054 -1.1528 137.6882 -112.6592 4.1567 113.8093 90.7647 -150.6676 -147.8308 -29.2631 -14.943 103.6247 -127.8418 122.9614 111.1562 1.9594 1.5343 -107.6625 -105.0224 149.7932 9.6324 -95.5519 -134.4866 109.7377 107.8002 -7.9755 113.5887 -0.6661 -137.7679 107.9773 136.621 -108.2237 -103.3295 11.8257 -110.2103 136.7767 -1.1752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0160607967 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6501,.8566,-1.4956;-.6164,1.642,-.8944;-1.1722,1.1317,-2.2551;2.9678,-1.3937,.4294;.1852,-2.5859,1.0175;-.0632,-3.4074,.5839;-1.7939,-.8087,.4644;-1.4627,-.3091,-.3038;.9961,-2.2876,.5434;-1.0846,-1.4598,.6638;2.4299,-1.8001,-.257;2.2439,-1.0718,-.8942;1.9357,.1993,-2.01;1.9557,-.1968,-2.8852;.996,.4473,-1.8688;-1.5166,1.2081,2.2342;-2.4077,1.5057,2.4416;-1.6452,.4292,1.6398;-.5641,2.8474,.2963;.375,2.9565,.4754;-.9045,2.3178,1.0552; 0.000000 0.989682 0.000000 0.961810 1.555894 0.000000 4.675332 4.879962 5.542895 0.000000 4.343219 4.708736 5.135420 3.083884 0.000000 4.780205 5.290337 5.467495 3.642309 0.961602 0.000000 2.814784 3.039505 3.398164 4.797688 2.716821 3.124605 0.000000 1.854559 2.207173 2.442909 4.619944 3.105673 3.513759 0.974417 0.000000 4.093102 4.484302 4.921882 2.167919 0.985538 1.542007 3.158762 3.267770 0.000000 3.196451 3.502571 3.904315 4.059693 1.733588 2.200647 0.983321 1.550321 2.242524 0.000000 4.251903 4.640487 5.055989 0.962145 2.698264 3.083239 4.398222 4.168716 1.712950 3.649013 0.000000 3.529229 3.942780 4.286827 1.542597 3.191447 3.600403 4.268386 3.830063 2.258767 3.695478 0.985443 0.000000 2.717180 3.136716 3.253984 3.090821 4.470646 4.871559 4.587883 3.836497 3.686079 4.361593 2.704550 1.719137 0.000000 3.135450 3.736351 3.456256 3.666555 4.906470 5.139933 5.065014 4.285100 4.128910 4.840875 3.114954 2.193811 0.960954 0.000000 1.736810 2.230795 2.306230 3.543842 4.264744 4.690055 3.847740 3.011090 3.646708 3.792072 3.115246 2.194217 0.982072 1.539202 0.000000 3.845265 3.284335 4.503177 5.489689 4.332511 5.112637 2.697504 2.957437 4.625208 3.125766 5.552541 5.396866 5.563199 6.343477 4.870998 0.000000 4.360327 3.788988 4.870918 6.430559 5.049011 5.752142 3.105263 3.424045 5.438635 3.702121 6.450902 6.277640 6.355211 7.093219 5.593317 0.962126 0.000000 3.317143 2.991846 3.985896 5.105683 3.581667 4.282241 1.713485 2.087102 3.944587 2.198910 5.017415 4.878431 5.118229 5.816723 4.391611 0.988196 1.543782 0.000000 2.679870 1.695138 3.134163 5.520719 5.531841 6.281393 3.861003 3.336284 5.372443 4.354003 5.556008 4.966040 4.310468 5.073335 3.589109 2.711074 3.130692 2.970010 0.000000 3.057084 2.141798 3.630355 5.064521 5.572073 6.379959 4.345231 3.827348 5.281250 4.655052 5.233083 4.647157 4.026860 4.872032 3.489589 3.119029 3.703232 3.438594 0.962183 0.000000 2.950675 2.083409 3.526525 5.400185 5.023430 5.805882 3.303761 3.009802 5.008423 3.802061 5.458745 5.020159 4.685110 5.480090 3.957318 1.730952 2.200262 2.111153 0.986006 1.543127 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:-.537,-1.3349,1.1705;-1.2497,-1.4535,.4941;-.8222,-1.8361,1.9404;2.7464,.121,-1.8225;1.5737,2.2866,.0336;2.1181,2.6181,.7536;-.7596,1.471,1.1614;-.6428,.5126,1.2927;2.0464,1.4844,-.2891;.0861,1.7733,.7609;2.8977,.1171,-.8723;2.4789,-.7166,-.555;1.7599,-2.1799,-.0098;2.3268,-2.5172,.689;.9335,-1.9095,.4468;-2.5381,1.2498,-.8546;-3.3884,1.515,-.4908;-1.8937,1.4026,-.1211;-2.4289,-1.4559,-.7236;-1.9521,-1.7431,-1.5084;-2.5281,-.481,-.8327; 1.2374338 0.8683558 0.6240443 -19.12789 -19.12379 -19.12317 -19.12171 -19.12072 -19.11983 -19.10957 -1.02949 -1.02147 -1.01686 -1.00948 -1.00672 -0.99877 -0.99000 -0.54163 -0.53494 -0.53293 -0.52983 -0.52830 -0.52737 -0.52205 -0.43611 -0.43016 -0.41257 -0.40305 -0.39290 -0.38538 -0.37148 -0.32999 -0.32496 -0.32306 -0.32169 -0.32139 -0.31977 -0.31333 0.00737 0.04081 0.04881 0.06565 0.07750 0.09107 0.10410 0.11283 0.11433 0.13227 0.13743 0.14027 0.14926 0.15424 0.16025 0.17304 0.18117 0.18662 0.19292 0.19577 0.20681 0.20971 0.22423 0.22864 0.23984 0.24671 0.25050 0.26446 0.26743 0.27982 0.28353 0.28484 0.30102 0.31016 0.31493 0.33253 0.36290 0.36653 0.38304 0.39603 0.41851 0.47465 0.48678 0.49620 0.50801 0.53216 0.53684 0.54952 0.56129 0.58878 0.59869 0.62006 0.62430 0.64477 0.66260 0.68508 0.89947 0.93879 0.94354 0.96554 0.97215 0.97834 0.98858 0.99887 1.00267 1.01695 1.02526 1.04547 1.04754 1.07957 1.08736 1.09909 1.10100 1.11738 1.12028 1.13242 1.14272 1.19530 1.22298 1.24307 1.27421 1.28458 1.29295 1.29867 1.30683 1.31853 1.32367 1.34989 1.36093 1.37710 1.40195 1.41789 1.42407 1.43185 1.45300 1.47374 1.48162 1.50329 1.56513 1.57434 1.60895 1.61596 1.61904 1.64745 1.68200 1.70087 1.73570 1.76019 1.76757 1.78046 1.81903 1.83045 2.01418 2.02397 2.02894 2.03352 2.04211 2.05727 2.26820 2.28787 2.30731 2.33548 2.35639 2.36938 2.42581 2.46552 2.57925 2.59382 2.62108 2.63021 2.64331 2.65201 2.71071 2.72780 2.74318 2.77154 2.78428 2.79788 2.81681 2.83167 3.07216 3.07989 3.08472 3.08783 3.09738 3.10599 3.10958 3.11898 3.12875 3.14641 3.14976 3.16171 3.18406 3.21259 3.28840 3.30189 3.31002 3.32012 3.33077 3.34845 3.37921 3.64767 3.65626 3.70047 3.72004 3.74524 3.74605 3.75715 3.89441 3.90099 3.91109 3.92255 3.93203 3.94437 3.96058 4.98858 5.00023 5.00223 5.00849 5.01337 5.03716 5.07866 5.38682 5.40305 5.40647 5.40904 5.42356 5.42801 5.48189 5.65892 5.66349 5.66481 5.67125 5.67935 5.69332 5.75010 49.86792 49.88350 49.89906 49.90681 49.92911 49.93418 49.96532 1-A. 0.7306 -3.8761 2.0503 4.4454 -47.5667 -51.2296 -40.7877 -1.4747 1.7312 -3.2944 -1.0387 -4.7016 5.7403 -1.4747 1.7312 -3.2944 -23.5249 -18.3158 -5.3324 13.0208 19.0017 18.0828 16.0749 -25.6409 26.3937 0.1172 -1183.6165 -797.8187 -210.7892 -121.7328 14.1632 -0.8609 -14.2722 -26.4432 -20.9851 -287.7121 -205.9704 -148.7037 -5.8337 45.5106 37.0478 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:-.637,.9802,-1.5251;-.6053,1.7535,-.9112;-1.1689,1.2605,-2.2804;3.1434,-1.4942,.3466;.2211,-2.6141,1.0781;-.0016,-3.4989,.7639;-1.7351,-.7806,.3755;-1.3714,-.2526,-.3631;1.0454,-2.369,.5964;-1.0394,-1.4386,.5952;2.5014,-1.8833,-.2597;2.2912,-1.1713,-.9082;1.8918,.0604,-2.0958;1.8711,-.3278,-2.9792;.9805,.3968,-1.9397;-1.6484,1.2145,2.2463;-2.5527,1.4446,2.4923;-1.7326,.4485,1.628;-.5996,2.9425,.3759;.3064,3.1552,.6317;-.9562,2.3945,1.1132; 0.000000 0.987831 0.000000 0.965345 1.560506 0.000000 4.890607 5.116933 5.752060 0.000000 4.520228 4.869919 5.312672 3.213873 0.000000 5.070106 5.545979 5.769095 3.752889 0.965008 0.000000 2.814063 3.058378 3.397152 4.930574 2.771703 3.247314 0.000000 1.846486 2.216221 2.450806 4.735932 3.192168 3.699303 0.978104 0.000000 4.306846 4.689658 5.133501 2.286789 0.985655 1.549486 3.209875 3.352736 0.000000 3.241640 3.556230 3.945970 4.190614 1.790007 2.313105 0.982433 1.560457 2.283043 0.000000 4.432913 4.827267 5.238142 0.964978 2.742939 3.150136 4.423580 4.203409 1.757548 3.669660 0.000000 3.685663 4.116361 4.446256 1.550875 3.211292 3.670251 4.244077 3.815215 2.291395 3.663990 0.985719 0.000000 2.750693 3.241181 3.292737 3.154196 4.474094 4.942796 4.468669 3.707861 3.723750 4.252056 2.742389 1.756978 0.000000 3.180481 3.839344 3.500368 3.747064 4.940793 5.251094 4.946106 4.166899 4.199218 4.741413 3.195691 2.275288 0.965093 0.000000 1.768788 2.326640 2.341408 3.671712 4.330071 4.842597 3.757852 2.904980 3.753129 3.724844 3.214706 2.289296 0.983808 1.548738 0.000000 3.911725 3.368733 4.552232 5.823016 4.417907 5.208217 2.736395 3.006388 4.777069 3.183703 5.753048 5.582445 5.720002 6.486203 5.010231 0.000000 4.475001 3.933411 4.972671 6.759178 5.115372 5.825252 3.178184 3.525581 5.575350 3.768544 6.647769 6.470720 6.536057 7.255919 5.764058 0.965002 0.000000 3.380113 3.069378 4.031418 5.402902 3.674064 4.395993 1.754820 2.141628 4.088974 2.260139 5.189165 5.024633 5.210835 5.900399 4.482395 0.988012 1.553036 0.000000 2.732402 1.752309 3.195157 5.804821 5.660630 6.480750 3.892457 3.369103 5.564830 4.408588 5.771391 5.189370 4.541248 5.296742 3.786746 2.753981 3.246170 3.011887 0.000000 3.205110 2.275281 3.774486 5.454112 5.787195 6.662568 4.441226 3.926615 5.573582 4.787044 5.567709 5.002985 4.419353 5.255255 3.830845 3.192900 3.816111 3.532194 0.965176 0.000000 3.010484 2.152287 3.584350 5.702358 5.145247 5.980442 3.351487 3.059315 5.192775 3.868853 5.669195 5.229441 4.884330 5.670250 4.130605 1.776376 2.313696 2.157492 0.985428 1.550704 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:-.6398,-1.4596,1.0865;-1.3541,-1.5171,.4066;-.9476,-1.9766,1.8414;2.952,.0557,-1.8665;1.6613,2.2902,.0492;2.2417,2.6946,.7056;-.67,1.3512,1.2178;-.5877,.3777,1.2633;2.1593,1.5102,-.2899;.1725,1.6676,.8237;3.003,.0958,-.9037;2.562,-.7262,-.5852;1.7961,-2.1818,.0326;2.3265,-2.5556,.747;.9299,-1.9594,.4425;-2.5968,1.4026,-.7245;-3.4106,1.7514,-.3409;-1.9198,1.471,-.0081;-2.584,-1.3493,-.8302;-2.2353,-1.6197,-1.6886;-2.6472,-.3669,-.8729; 1.2270161 0.8144622 0.5928668 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= 3.63D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.87436277e-01 -1.52499157e+00 8.06633259e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000494527 -0.002238774 0.001087050 -0.000477642 0.000825111 0.000481375 -0.001800984 0.000649494 -0.003167355 0.002466600 0.000786257 0.002230120 -0.001083437 0.000686059 0.003005286 -0.001074611 -0.003557680 -0.001024511 -0.002803276 -0.000440854 0.001187535 0.001218423 0.001687274 -0.002597810 0.001697029 0.000306455 -0.001146308 0.000980251 -0.001092574 0.000101177 -0.000076182 -0.002235472 -0.000000728 -0.000047846 0.001542398 -0.001305110 0.002491747 0.000889432 0.002203058 0.000771729 -0.001566901 -0.004311837 -0.003006274 0.001066097 0.000356054 0.001592850 0.000894821 0.001442048 -0.002830646 0.001178052 0.001688891 -0.000148399 -0.001673336 -0.000925498 -0.001279511 0.001609599 -0.001407607 0.003340142 0.001533095 0.000661413 -0.000424491 -0.000848552 0.001442760 0.004311837 0.001703660 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.358190337495 -535.358190540161 -0.000000202666 -535.358190539813 0.000000000348 -535.358190542928 -0.000000003115 -535.358190542988 -0.000000000060 -535.358190543 5 5.335126842916e+02 -1.997918712210e+03 5.632924364655e+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) PT5787.900S Mon Apr 24 19:23:13 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 -0.768244 0.447974 0.330491 0.314343 -0.772064 0.317879 -0.821290 0.390214 0.447171 0.432540 -0.759305 0.445595 -0.751825 0.317141 0.431385 -0.763343 0.317912 0.436865 -0.736623 0.312694 0.430491 -0.00000 -19.13029 -19.12447 -19.12388 -19.12257 -19.12149 -19.12105 -19.11107 -1.02675 -1.01853 -1.01469 -1.00862 -1.00557 -0.99890 -0.99056 -0.54198 -0.53432 -0.53125 -0.53052 -0.52937 -0.52663 -0.52266 -0.43455 -0.42809 -0.41082 -0.40102 -0.39081 -0.38298 -0.36919 -0.33102 -0.32508 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00699 0.03864 0.04761 0.06577 0.07512 0.08980 0.10250 0.11002 0.11555 0.13146 0.13511 0.13853 0.14779 0.15271 0.15997 0.17455 0.17851 0.18559 0.18951 0.19417 0.20103 0.20994 0.21883 0.22405 0.23361 0.24283 0.25200 0.26082 0.26862 0.27032 0.27751 0.28094 0.29246 0.30300 0.30657 0.32583 0.34970 0.35300 0.36730 0.38058 0.40452 0.47315 0.48911 0.49407 0.50443 0.52889 0.53131 0.54791 0.56660 0.58364 0.60203 0.61339 0.62531 0.63843 0.65051 0.67157 0.90167 0.94188 0.95030 0.97110 0.97726 0.97878 0.98767 0.99997 1.00300 1.01430 1.02250 1.03635 1.04941 1.07060 1.08112 1.08812 1.09652 1.10872 1.11827 1.11999 1.14487 1.20091 1.23629 1.25786 1.26977 1.27487 1.28811 1.29412 1.29619 1.31246 1.31958 1.33504 1.34198 1.36532 1.38126 1.39739 1.41349 1.41739 1.43304 1.45037 1.46656 1.49046 1.54653 1.55757 1.60072 1.61095 1.61726 1.64393 1.66894 1.69072 1.72938 1.75655 1.76194 1.77722 1.81409 1.82400 2.01476 2.02364 2.02743 2.03118 2.03787 2.04699 2.26088 2.26600 2.28639 2.30570 2.32887 2.33556 2.38534 2.42173 2.55465 2.56242 2.58161 2.58984 2.59416 2.59897 2.69514 2.70707 2.72318 2.73849 2.74828 2.76650 2.79133 2.80163 3.07557 3.07959 3.08366 3.09044 3.09729 3.10309 3.10824 3.11652 3.12962 3.14575 3.14836 3.15668 3.17393 3.20703 3.28379 3.29799 3.30513 3.31128 3.32280 3.33644 3.36500 3.65408 3.66246 3.69974 3.71753 3.72869 3.73346 3.74437 3.88798 3.89451 3.89954 3.90831 3.91786 3.92770 3.94503 4.98578 4.98839 4.99319 5.00088 5.00607 5.03046 5.06432 5.35721 5.38662 5.38836 5.40619 5.41273 5.42238 5.47426 5.64455 5.64980 5.65513 5.65931 5.65990 5.68116 5.74686 49.85933 49.87496 49.89291 49.89559 49.91535 49.91750 49.94659 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 -0.756475 0.437615 0.331750 0.318640 -0.764206 0.320290 -0.818651 0.398523 0.437896 0.423823 -0.755392 0.436178 -0.751341 0.319033 0.428675 -0.752029 0.320371 0.422302 -0.733251 0.315188 0.421060 0.00000 2.48586572e-01 -1.49531266e+00 6.21867494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6318 -3.8007 1.5806 4.1645 -45.8255 -48.2717 -40.0452 -0.9780 1.2349 -3.0521 -1.1114 -3.5576 4.6690 -0.9780 1.2349 -3.0521 -17.3658 -16.2217 -12.3270 10.1150 22.6250 14.9079 14.1875 -27.5966 29.2203 -1.5677 -1278.8233 -776.3326 -207.1874 -120.4054 -3.1440 5.3799 -14.8089 -21.5048 -18.2306 -275.7955 -201.2533 -146.1297 2.1296 43.3133 37.6398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3581905 7.151E-9 8.313E-6 -0.6011351,-2.1714766,2.7726117,-0.2731444,2.337774,2.1125559 C01 [X(H14O7)] 0.2578984 0.5362498 -1.5265645 0.000004661 0.000028904 -0.000010538 0.000003403 -0.000007243 0.000006168 -0.000000754 -0.000002990 0.000006695 -0.000002413 -0.000006361 0.000002912 0.000000440 -0.000009635 -0.000000168 -0.000001461 -0.000000115 -0.000007982 -0.000017063 0.000001850 0.000014715 0.000003836 0.000002495 -0.000010260 -0.000009313 0.000002342 -0.000006527 0.000009236 -0.000006626 -0.000013272 0.000009439 0.000009915 -0.000007444 -0.000003464 -0.000006813 0.000002279 0.000009832 0.000008116 0.000007699 0.000000143 0.000005523 0.000000643 0.000002356 0.000000782 0.000002679 -0.000014410 -0.000008331 -0.000000969 0.000005771 -0.000000053 0.000001786 0.000001619 -0.000004925 -0.000008605 0.000011057 -0.000003118 0.000025388 -0.000005421 0.000003962 -0.000002296 -0.000007492 -0.000007677 -0.000002903 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:-.637,.9802,-1.5251;-.6053,1.7535,-.9112;-1.1689,1.2605,-2.2804;3.1434,-1.4942,.3466;.2211,-2.6141,1.0781;-.0016,-3.4989,.7639;-1.7351,-.7806,.3755;-1.3714,-.2526,-.3631;1.0454,-2.369,.5964;-1.0394,-1.4386,.5952;2.5014,-1.8833,-.2597;2.2912,-1.1713,-.9082;1.8918,.0604,-2.0958;1.8711,-.3278,-2.9792;.9805,.3968,-1.9397;-1.6484,1.2145,2.2463;-2.5527,1.4446,2.4923;-1.7326,.4485,1.628;-.5996,2.9425,.3759;.3064,3.1552,.6317;-.9562,2.3945,1.1132; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF145 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.637,.9802,-1.5251;-.6053,1.7535,-.9112;-1.1689,1.2605,-2.2804;3.1434,-1.4942,.3466;.2211,-2.6141,1.0781;-.0016,-3.4989,.7639;-1.7351,-.7806,.3755;-1.3714,-.2526,-.3631;1.0454,-2.369,.5964;-1.0394,-1.4386,.5952;2.5014,-1.8833,-.2597;2.2912,-1.1713,-.9082;1.8918,.0604,-2.0958;1.8711,-.3278,-2.9792;.9805,.3968,-1.9397;-1.6484,1.2145,2.2463;-2.5527,1.4446,2.4923;-1.7326,.4485,1.628;-.5996,2.9425,.3759;.3064,3.1552,.6317;-.9562,2.3945,1.1132; Optimization 7H2O-solo/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF145/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 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9878 0.9653 1.8465 1.7688 1.7523 0.965 0.965 0.9857 1.79 0.9781 0.9824 1.7548 1.7575 0.9857 1.757 0.9651 0.9838 0.965 0.988 1.7764 0.9652 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 6 6 9 8 8 10 4 4 9 12 12 14 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 15 8 15 15 9 10 10 10 18 18 9 12 12 14 15 15 18 21 21 20 21 21 106.0557 98.2952 111.9958 117.8433 114.6019 106.9174 105.1807 110.5923 107.0843 105.4868 99.2279 107.9681 110.8855 105.3125 110.0847 109.976 110.0642 105.2446 105.3421 111.6785 98.5703 110.322 99.8481 105.3033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 4 4 1 13 7 5 2 4 4 4 1 13 7 5 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.6451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4248 178.6241 181.5759 179.6579 176.6032 172.0374 176.0627 188.1836 169.557 179.0744 182.2793 181.7601 182.8735 181.9198 171.8884 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 10 10 8 8 10 10 4 4 9 9 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 4 12 17 21 17 21 14 15 14 15 2 20 2 20 -110.8054 -1.1528 137.6882 -112.6592 4.1567 113.8093 90.7647 -150.6676 -147.8308 -29.2631 -14.943 103.6247 -127.8418 122.9614 111.1562 1.9594 1.5343 -107.6625 -105.0224 149.7932 9.6324 -95.5519 -134.4866 109.7377 107.8002 -7.9755 113.5887 -0.6661 -137.7679 107.9773 136.621 -108.2237 -103.3295 11.8257 -110.2103 136.7767 -1.1752 -114.1881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00026 0.00083 0.00135 0.00182 0.00213 0.00269 0.00288 0.00339 0.00371 0.00398 0.00608 0.00649 0.00712 0.00743 0.00902 0.00962 0.01074 0.01150 0.01256 0.01340 0.01366 0.01401 0.01524 0.01609 0.01637 0.01675 0.01783 0.01797 0.01820 0.01921 0.01956 0.02037 0.02088 0.02096 0.02233 0.04411 0.05322 0.05444 0.06232 0.06571 0.06779 0.06907 0.41933 0.42093 0.44177 0.44290 0.44790 0.46084 0.46278 0.46781 0.52609 0.52630 0.52675 0.52713 0.52716 0.52721 Angle between quadratic step and forces= 70.24 degrees. 1 2 0.00108574 0.00000068 0.00000049 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86673 1.82424 3.48935 3.34252 3.31138 1.82354 1.82360 1.86262 3.38262 1.84835 1.85653 3.31613 3.32128 1.86274 3.32021 1.82376 1.85913 1.82359 1.86707 3.35686 1.82392 1.86219 1.85102 1.71557 1.95470 2.05675 2.00018 1.86606 1.83575 1.93020 1.86897 1.84109 1.73185 1.88440 1.93532 1.83805 1.92134 1.91944 1.92098 1.83687 1.83857 1.94916 1.72038 1.92548 1.74268 1.83789 3.06559 3.13155 3.11758 3.16910 3.13562 3.08231 3.00262 3.07287 3.28442 2.95933 3.12544 3.18137 3.17231 3.19175 3.17510 3.00002 -1.93392 -0.02012 2.40311 -1.96627 0.07255 1.98635 1.58414 -2.62965 -2.58013 -0.51074 -0.26080 1.80859 -2.23126 2.14608 1.94004 0.03420 0.02678 -1.87907 -1.83299 2.61438 0.16812 -1.66770 -2.34723 1.91528 1.88147 -0.13920 1.98250 -0.01163 -2.40450 1.88456 2.38449 -1.88886 -1.80344 0.20640 -1.92353 2.38720 -0.02051 -1.99296 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 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 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00045 0.00016 0.00003 -0.00000 -0.00000 -0.00001 0.00009 0.00002 0.00002 -0.00037 0.00024 -0.00002 0.00008 0.00001 -0.00002 -0.00002 0.00002 -0.00032 -0.00002 0.00001 0.00010 -0.00002 0.00042 -0.00116 0.00139 -0.00086 -0.00001 0.00002 -0.00047 0.00001 -0.00004 0.00020 -0.00042 0.00004 -0.00039 -0.00033 0.00049 -0.00008 0.00012 -0.00039 0.00012 0.00008 -0.00020 0.00017 -0.00010 0.00035 0.00018 0.00041 0.00023 0.00013 0.00009 0.00022 -0.00017 -0.00016 -0.00013 0.00030 -0.00000 0.00003 0.00016 -0.00004 -0.00111 -0.00091 -0.00080 -0.00060 -0.00088 -0.00068 0.00049 0.00037 0.00198 0.00186 0.00074 0.00062 -0.00009 -0.00023 0.00117 0.00102 0.00203 0.00188 0.00042 0.00036 0.00026 0.00020 -0.00020 0.00022 -0.00006 0.00036 0.00081 0.00111 0.00085 0.00115 0.00007 0.00010 -0.00057 -0.00054 -0.00121 -0.00132 -0.00112 -0.00123 -0.00002 -0.00002 0.00045 0.00016 0.00003 -0.00000 -0.00000 -0.00001 0.00009 0.00002 0.00002 -0.00037 0.00024 -0.00002 0.00008 0.00001 -0.00002 -0.00002 0.00002 -0.00032 -0.00002 0.00001 0.00010 -0.00002 0.00042 -0.00116 0.00139 -0.00086 -0.00001 0.00002 -0.00047 0.00001 -0.00004 0.00020 -0.00042 0.00004 -0.00039 -0.00033 0.00049 -0.00008 0.00012 -0.00039 0.00012 0.00008 -0.00020 0.00017 -0.00010 0.00035 0.00018 0.00041 0.00023 0.00013 0.00009 0.00022 -0.00017 -0.00016 -0.00013 0.00030 -0.00000 0.00003 0.00016 -0.00004 -0.00111 -0.00091 -0.00080 -0.00060 -0.00088 -0.00068 0.00049 0.00037 0.00198 0.00186 0.00074 0.00062 -0.00009 -0.00023 0.00117 0.00102 0.00203 0.00188 0.00042 0.00036 0.00026 0.00020 -0.00020 0.00022 -0.00006 0.00036 0.00081 0.00111 0.00085 0.00115 0.00007 0.00010 -0.00057 -0.00054 -0.00121 -0.00132 -0.00112 -0.00123 1.86671 1.82422 3.48980 3.34268 3.31142 1.82354 1.82360 1.86261 3.38271 1.84837 1.85655 3.31576 3.32152 1.86272 3.32029 1.82377 1.85911 1.82357 1.86709 3.35654 1.82390 1.86220 1.85112 1.71556 1.95511 2.05559 2.00157 1.86520 1.83574 1.93022 1.86850 1.84110 1.73181 1.88460 1.93490 1.83809 1.92095 1.91911 1.92147 1.83679 1.83868 1.94877 1.72049 1.92556 1.74248 1.83806 3.06548 3.13190 3.11776 3.16950 3.13585 3.08244 3.00271 3.07309 3.28425 2.95916 3.12530 3.18167 3.17231 3.19177 3.17526 2.99998 -1.93503 -0.02103 2.40232 -1.96687 0.07167 1.98567 1.58463 -2.62928 -2.57816 -0.50888 -0.26006 1.80921 -2.23135 2.14585 1.94121 0.03522 0.02880 -1.87719 -1.83257 2.61474 0.16837 -1.66750 -2.34743 1.91551 1.88141 -0.13884 1.98330 -0.01052 -2.40365 1.88571 2.38456 -1.88876 -1.80401 0.20585 -1.92474 2.38589 -0.02163 -1.99419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.004356 0.001086 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.602108e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 365.7614015620 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) -0.0154379743 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987831 0.000000 0.965345 1.560506 0.000000 4.890607 5.116933 5.752060 0.000000 4.520228 4.869919 5.312672 3.213873 0.000000 5.070106 5.545979 5.769095 3.752889 0.965008 0.000000 2.814063 3.058378 3.397152 4.930574 2.771703 3.247314 0.000000 1.846486 2.216221 2.450806 4.735932 3.192168 3.699303 0.978104 0.000000 4.306846 4.689658 5.133501 2.286789 0.985655 1.549486 3.209875 3.352736 0.000000 3.241640 3.556230 3.945970 4.190614 1.790007 2.313105 0.982433 1.560457 2.283043 0.000000 4.432913 4.827267 5.238142 0.964978 2.742939 3.150136 4.423580 4.203409 1.757548 3.669660 0.000000 3.685663 4.116361 4.446256 1.550875 3.211292 3.670251 4.244077 3.815215 2.291395 3.663990 0.985719 0.000000 2.750693 3.241181 3.292737 3.154196 4.474094 4.942796 4.468669 3.707861 3.723750 4.252056 2.742389 1.756978 0.000000 3.180481 3.839344 3.500368 3.747064 4.940793 5.251094 4.946106 4.166899 4.199218 4.741413 3.195691 2.275288 0.965093 0.000000 1.768788 2.326640 2.341408 3.671712 4.330071 4.842597 3.757852 2.904980 3.753129 3.724844 3.214706 2.289296 0.983808 1.548738 0.000000 3.911725 3.368733 4.552232 5.823016 4.417907 5.208217 2.736395 3.006388 4.777069 3.183703 5.753048 5.582445 5.720002 6.486203 5.010231 0.000000 4.475001 3.933411 4.972671 6.759178 5.115372 5.825252 3.178184 3.525581 5.575350 3.768544 6.647769 6.470720 6.536057 7.255919 5.764058 0.965002 0.000000 3.380113 3.069378 4.031418 5.402902 3.674064 4.395993 1.754820 2.141628 4.088974 2.260139 5.189165 5.024633 5.210835 5.900399 4.482395 0.988012 1.553036 0.000000 2.732402 1.752309 3.195157 5.804821 5.660630 6.480750 3.892457 3.369103 5.564830 4.408588 5.771391 5.189370 4.541248 5.296742 3.786746 2.753981 3.246170 3.011887 0.000000 3.205110 2.275281 3.774486 5.454112 5.787195 6.662568 4.441226 3.926615 5.573582 4.787044 5.567709 5.002985 4.419353 5.255255 3.830845 3.192900 3.816111 3.532194 0.965176 0.000000 3.010484 2.152287 3.584350 5.702358 5.145247 5.980442 3.351487 3.059315 5.192775 3.868853 5.669195 5.229441 4.884330 5.670250 4.130605 1.776376 2.313696 2.157492 0.985428 1.550704 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:-.6398,-1.4596,1.0865;-1.3541,-1.5171,.4066;-.9476,-1.9766,1.8414;2.952,.0557,-1.8665;1.6613,2.2902,.0492;2.2417,2.6946,.7056;-.67,1.3512,1.2178;-.5877,.3777,1.2633;2.1593,1.5102,-.2899;.1725,1.6676,.8237;3.003,.0958,-.9037;2.562,-.7262,-.5852;1.7961,-2.1818,.0326;2.3265,-2.5556,.747;.9299,-1.9594,.4425;-2.5968,1.4026,-.7245;-3.4106,1.7514,-.3409;-1.9198,1.471,-.0081;-2.584,-1.3493,-.8302;-2.2353,-1.6197,-1.6886;-2.6472,-.3669,-.8729; 1.2270161 0.8144622 0.5928668 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= 3.63D-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 -535.358190542987 -535.358190543 1 5.335127110285e+02 -1.997918714522e+03 5.632924120402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D+01 1.38D+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= 1.13D+00 1.36D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.01D-02 1.21D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.25D-05 4.48D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.64D-08 1.49D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.91D-11 6.64D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.93D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.935 -0.236 76.994 0.202 -0.230 72.327 70.032 -0.404 70.639 0.050 -0.189 68.365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2030.200S Mon Apr 24 19:27:29 2023 -19.13029 -19.12447 -19.12388 -19.12257 -19.12150 -19.12105 -19.11107 -1.02675 -1.01853 -1.01469 -1.00862 -1.00557 -0.99890 -0.99056 -0.54198 -0.53432 -0.53125 -0.53052 -0.52937 -0.52663 -0.52266 -0.43455 -0.42809 -0.41082 -0.40102 -0.39081 -0.38298 -0.36919 -0.33102 -0.32508 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00698 0.03864 0.04761 0.06577 0.07512 0.08980 0.10250 0.11002 0.11555 0.13146 0.13511 0.13853 0.14779 0.15271 0.15997 0.17455 0.17851 0.18559 0.18951 0.19417 0.20103 0.20994 0.21883 0.22405 0.23361 0.24283 0.25200 0.26082 0.26862 0.27032 0.27751 0.28094 0.29245 0.30300 0.30657 0.32583 0.34970 0.35300 0.36730 0.38058 0.40452 0.47315 0.48911 0.49407 0.50443 0.52889 0.53131 0.54791 0.56660 0.58364 0.60203 0.61339 0.62531 0.63843 0.65051 0.67157 0.90167 0.94188 0.95030 0.97110 0.97726 0.97878 0.98767 0.99997 1.00300 1.01430 1.02250 1.03635 1.04941 1.07060 1.08112 1.08812 1.09652 1.10872 1.11827 1.11999 1.14487 1.20091 1.23629 1.25786 1.26977 1.27487 1.28811 1.29412 1.29619 1.31246 1.31958 1.33504 1.34198 1.36532 1.38126 1.39739 1.41349 1.41739 1.43304 1.45037 1.46655 1.49046 1.54653 1.55757 1.60072 1.61095 1.61726 1.64393 1.66894 1.69072 1.72938 1.75655 1.76194 1.77722 1.81409 1.82400 2.01476 2.02364 2.02743 2.03118 2.03787 2.04699 2.26088 2.26600 2.28639 2.30570 2.32887 2.33556 2.38534 2.42173 2.55465 2.56242 2.58161 2.58984 2.59416 2.59897 2.69514 2.70707 2.72318 2.73849 2.74828 2.76650 2.79133 2.80163 3.07557 3.07959 3.08366 3.09044 3.09729 3.10309 3.10824 3.11652 3.12962 3.14575 3.14836 3.15668 3.17393 3.20703 3.28379 3.29799 3.30513 3.31127 3.32280 3.33644 3.36500 3.65408 3.66246 3.69974 3.71753 3.72869 3.73346 3.74437 3.88798 3.89451 3.89954 3.90831 3.91786 3.92770 3.94503 4.98578 4.98839 4.99319 5.00088 5.00607 5.03046 5.06432 5.35720 5.38662 5.38836 5.40619 5.41273 5.42238 5.47426 5.64455 5.64980 5.65513 5.65931 5.65990 5.68116 5.74686 49.85933 49.87496 49.89291 49.89559 49.91535 49.91749 49.94659 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 -0.756475 0.437616 0.331750 0.318641 -0.764207 0.320290 -0.818651 0.398523 0.437897 0.423823 -0.755393 0.436179 -0.751341 0.319032 0.428675 -0.752029 0.320371 0.422302 -0.733251 0.315188 0.421060 -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 0.012890 -0.006020 0.003695 -0.000573 -0.003634 -0.009356 0.002998 -0.00000 2.48586545e-01 -1.49531375e+00 6.21867765e-01 7.59354587e+01 -2.36421874e-01 7.69942982e+01 2.01558925e-01 -2.29768857e-01 7.23270921e+01 -0.0006 0.0006 0.0010 4.8627 6.2912 13.1918 21.5594 25.0860 42.0697 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 20.2149 24.8127 41.9045 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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:-.637,.9802,-1.5251;-.6053,1.7535,-.9112;-1.1689,1.2605,-2.2804;3.1434,-1.4942,.3466;.2211,-2.6141,1.0781;-.0016,-3.4989,.7639;-1.7351,-.7806,.3755;-1.3714,-.2526,-.3631;1.0454,-2.369,.5964;-1.0394,-1.4386,.5952;2.5014,-1.8833,-.2597;2.2912,-1.1713,-.9082;1.8918,.0604,-2.0958;1.8711,-.3278,-2.9792;.9805,.3968,-1.9397;-1.6484,1.2145,2.2463;-2.5527,1.4446,2.4923;-1.7326,.4485,1.628;-.5996,2.9425,.3759;.3064,3.1552,.6317;-.9562,2.3945,1.1132; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.637,.9802,-1.5251;-.6053,1.7535,-.9112;-1.1689,1.2605,-2.2804;3.1434,-1.4942,.3466;.2211,-2.6141,1.0781;-.0016,-3.4989,.7639;-1.7351,-.7806,.3755;-1.3714,-.2526,-.3631;1.0454,-2.369,.5964;-1.0394,-1.4386,.5952;2.5014,-1.8833,-.2597;2.2912,-1.1713,-.9082;1.8918,.0604,-2.0958;1.8711,-.3278,-2.9792;.9805,.3968,-1.9397;-1.6484,1.2145,2.2463;-2.5527,1.4446,2.4923;-1.7326,.4485,1.628;-.5996,2.9425,.3759;.3064,3.1552,.6317;-.9562,2.3945,1.1132; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 365.7614015620 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) -0.0154379743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987831 0.000000 0.965345 1.560506 0.000000 4.890607 5.116933 5.752060 0.000000 4.520228 4.869919 5.312672 3.213873 0.000000 5.070106 5.545979 5.769095 3.752889 0.965008 0.000000 2.814063 3.058378 3.397152 4.930574 2.771703 3.247314 0.000000 1.846486 2.216221 2.450806 4.735932 3.192168 3.699303 0.978104 0.000000 4.306846 4.689658 5.133501 2.286789 0.985655 1.549486 3.209875 3.352736 0.000000 3.241640 3.556230 3.945970 4.190614 1.790007 2.313105 0.982433 1.560457 2.283043 0.000000 4.432913 4.827267 5.238142 0.964978 2.742939 3.150136 4.423580 4.203409 1.757548 3.669660 0.000000 3.685663 4.116361 4.446256 1.550875 3.211292 3.670251 4.244077 3.815215 2.291395 3.663990 0.985719 0.000000 2.750693 3.241181 3.292737 3.154196 4.474094 4.942796 4.468669 3.707861 3.723750 4.252056 2.742389 1.756978 0.000000 3.180481 3.839344 3.500368 3.747064 4.940793 5.251094 4.946106 4.166899 4.199218 4.741413 3.195691 2.275288 0.965093 0.000000 1.768788 2.326640 2.341408 3.671712 4.330071 4.842597 3.757852 2.904980 3.753129 3.724844 3.214706 2.289296 0.983808 1.548738 0.000000 3.911725 3.368733 4.552232 5.823016 4.417907 5.208217 2.736395 3.006388 4.777069 3.183703 5.753048 5.582445 5.720002 6.486203 5.010231 0.000000 4.475001 3.933411 4.972671 6.759178 5.115372 5.825252 3.178184 3.525581 5.575350 3.768544 6.647769 6.470720 6.536057 7.255919 5.764058 0.965002 0.000000 3.380113 3.069378 4.031418 5.402902 3.674064 4.395993 1.754820 2.141628 4.088974 2.260139 5.189165 5.024633 5.210835 5.900399 4.482395 0.988012 1.553036 0.000000 2.732402 1.752309 3.195157 5.804821 5.660630 6.480750 3.892457 3.369103 5.564830 4.408588 5.771391 5.189370 4.541248 5.296742 3.786746 2.753981 3.246170 3.011887 0.000000 3.205110 2.275281 3.774486 5.454112 5.787195 6.662568 4.441226 3.926615 5.573582 4.787044 5.567709 5.002985 4.419353 5.255255 3.830845 3.192900 3.816111 3.532194 0.965176 0.000000 3.010484 2.152287 3.584350 5.702358 5.145247 5.980442 3.351487 3.059315 5.192775 3.868853 5.669195 5.229441 4.884330 5.670250 4.130605 1.776376 2.313696 2.157492 0.985428 1.550704 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:-.6398,-1.4596,1.0865;-1.3541,-1.5171,.4066;-.9476,-1.9766,1.8414;2.952,.0557,-1.8665;1.6613,2.2902,.0492;2.2417,2.6946,.7056;-.67,1.3512,1.2178;-.5877,.3777,1.2633;2.1593,1.5102,-.2899;.1725,1.6676,.8237;3.003,.0958,-.9037;2.562,-.7262,-.5852;1.7961,-2.1818,.0326;2.3265,-2.5556,.747;.9299,-1.9594,.4425;-2.5968,1.4026,-.7245;-3.4106,1.7514,-.3409;-1.9198,1.471,-.0081;-2.584,-1.3493,-.8302;-2.2353,-1.6197,-1.6886;-2.6472,-.3669,-.8729; 1.2270161 0.8144622 0.5928668 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= 3.63D-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 -535.358190542984 -535.358190543 1 5.335126713380e+02 -1.997918703352e+03 5.632924405608e+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. PT52.300S Mon Apr 24 19:27:36 2023 -19.13029 -19.12447 -19.12388 -19.12257 -19.12149 -19.12105 -19.11107 -1.02675 -1.01853 -1.01468 -1.00862 -1.00557 -0.99890 -0.99056 -0.54198 -0.53432 -0.53125 -0.53052 -0.52937 -0.52663 -0.52266 -0.43455 -0.42809 -0.41082 -0.40102 -0.39081 -0.38298 -0.36919 -0.33102 -0.32508 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00699 0.03864 0.04761 0.06577 0.07512 0.08980 0.10250 0.11002 0.11555 0.13146 0.13511 0.13853 0.14779 0.15271 0.15997 0.17455 0.17851 0.18559 0.18951 0.19417 0.20104 0.20994 0.21883 0.22405 0.23361 0.24283 0.25200 0.26082 0.26862 0.27032 0.27751 0.28094 0.29246 0.30300 0.30657 0.32583 0.34970 0.35300 0.36730 0.38058 0.40452 0.47315 0.48911 0.49407 0.50443 0.52889 0.53131 0.54791 0.56660 0.58364 0.60203 0.61339 0.62531 0.63843 0.65051 0.67157 0.90167 0.94188 0.95030 0.97110 0.97726 0.97878 0.98767 0.99997 1.00300 1.01430 1.02250 1.03635 1.04941 1.07060 1.08112 1.08812 1.09652 1.10872 1.11827 1.11999 1.14487 1.20091 1.23629 1.25786 1.26977 1.27487 1.28811 1.29412 1.29619 1.31246 1.31958 1.33504 1.34198 1.36532 1.38126 1.39739 1.41349 1.41739 1.43304 1.45037 1.46656 1.49046 1.54653 1.55757 1.60072 1.61095 1.61726 1.64393 1.66894 1.69072 1.72938 1.75655 1.76194 1.77722 1.81409 1.82400 2.01476 2.02364 2.02743 2.03118 2.03787 2.04699 2.26088 2.26600 2.28639 2.30570 2.32887 2.33556 2.38534 2.42173 2.55465 2.56242 2.58161 2.58984 2.59416 2.59897 2.69514 2.70707 2.72318 2.73849 2.74828 2.76650 2.79133 2.80163 3.07557 3.07959 3.08366 3.09044 3.09729 3.10309 3.10824 3.11652 3.12962 3.14575 3.14836 3.15668 3.17393 3.20703 3.28379 3.29799 3.30513 3.31128 3.32280 3.33644 3.36500 3.65408 3.66246 3.69974 3.71753 3.72869 3.73346 3.74437 3.88798 3.89451 3.89954 3.90831 3.91786 3.92770 3.94503 4.98578 4.98839 4.99319 5.00088 5.00607 5.03046 5.06432 5.35721 5.38662 5.38836 5.40619 5.41273 5.42238 5.47426 5.64455 5.64980 5.65513 5.65931 5.65990 5.68116 5.74686 49.85933 49.87496 49.89291 49.89559 49.91535 49.91750 49.94659 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 -0.756474 0.437615 0.331749 0.318640 -0.764205 0.320290 -0.818651 0.398523 0.437896 0.423823 -0.755392 0.436178 -0.751342 0.319033 0.428675 -0.752028 0.320371 0.422302 -0.733251 0.315188 0.421061 -0.00000 0.6318 -3.8007 1.5806 4.1645 -45.8256 -48.2717 -40.0452 -0.9780 1.2349 -3.0521 -1.1114 -3.5576 4.6690 -0.9780 1.2349 -3.0521 -17.3658 -16.2217 -12.3270 10.1150 22.6250 14.9079 14.1874 -27.5966 29.2203 -1.5677 -1278.8236 -776.3327 -207.1875 -120.4055 -3.1440 5.3798 -14.8089 -21.5047 -18.2305 -275.7956 -201.2533 -146.1297 2.1296 43.3133 37.6398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3581905 RMSD=9.456e-09 Dipole=0.2578986,0.5362492,-1.5265639 Quadrupole=-0.6011391,-2.1714779,2.772617,-0.273144,2.3377749,2.1125569 PG=C01 [X(H14O7)] 0 -0.6369944962 0.9802089332 -1.5251394568 0 -0.6053440317 1.7534553227 -0.9112187313 0 -1.1689119978 1.260522552 -2.2803742317 0 3.1434250128 -1.4942385064 0.3466449332 0 0.2211282575 -2.6140972367 1.078136996 0 -0.0016280455 -3.4989071618 0.7639217976 0 -1.7351478807 -0.7806177681 0.3755186648 0 -1.3714039616 -0.2526329584 -0.3631353022 0 1.045393043 -2.3690410957 0.5964214185 0 -1.0394427864 -1.4385881236 0.595163937 0 2.5014362511 -1.8832955921 -0.2597115265 0 2.2912093586 -1.1713350737 -0.9082160921 0 1.8917515445 0.0603623289 -2.0957884581 0 1.8710976622 -0.3277514005 -2.9791598158 0 0.9805350759 0.3968080139 -1.9396882994 0 -1.6483956422 1.2145024158 2.2463013333 0 -2.5526941368 1.4445957738 2.4923315296 0 -1.7325675357 0.4484979375 1.6279811984 0 -0.5996029661 2.9425205634 0.3759014268 0 0.3064230557 3.1552226793 0.6317118298 0 -0.9561872614 2.3945216199 1.1132023916 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.637,.9802,-1.5251;-.6053,1.7535,-.9112;-1.1689,1.2605,-2.2804;3.1434,-1.4942,.3466;.2211,-2.6141,1.0781;-.0016,-3.4989,.7639;-1.7351,-.7806,.3755;-1.3714,-.2526,-.3631;1.0454,-2.369,.5964;-1.0394,-1.4386,.5952;2.5014,-1.8833,-.2597;2.2912,-1.1713,-.9082;1.8918,.0604,-2.0958;1.8711,-.3278,-2.9792;.9805,.3968,-1.9397;-1.6484,1.2145,2.2463;-2.5527,1.4446,2.4923;-1.7326,.4485,1.628;-.5996,2.9425,.3759;.3064,3.1552,.6317;-.9562,2.3945,1.1132; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 365.7614015620 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) -0.0154379743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987831 0.000000 0.965345 1.560506 0.000000 4.890607 5.116933 5.752060 0.000000 4.520228 4.869919 5.312672 3.213873 0.000000 5.070106 5.545979 5.769095 3.752889 0.965008 0.000000 2.814063 3.058378 3.397152 4.930574 2.771703 3.247314 0.000000 1.846486 2.216221 2.450806 4.735932 3.192168 3.699303 0.978104 0.000000 4.306846 4.689658 5.133501 2.286789 0.985655 1.549486 3.209875 3.352736 0.000000 3.241640 3.556230 3.945970 4.190614 1.790007 2.313105 0.982433 1.560457 2.283043 0.000000 4.432913 4.827267 5.238142 0.964978 2.742939 3.150136 4.423580 4.203409 1.757548 3.669660 0.000000 3.685663 4.116361 4.446256 1.550875 3.211292 3.670251 4.244077 3.815215 2.291395 3.663990 0.985719 0.000000 2.750693 3.241181 3.292737 3.154196 4.474094 4.942796 4.468669 3.707861 3.723750 4.252056 2.742389 1.756978 0.000000 3.180481 3.839344 3.500368 3.747064 4.940793 5.251094 4.946106 4.166899 4.199218 4.741413 3.195691 2.275288 0.965093 0.000000 1.768788 2.326640 2.341408 3.671712 4.330071 4.842597 3.757852 2.904980 3.753129 3.724844 3.214706 2.289296 0.983808 1.548738 0.000000 3.911725 3.368733 4.552232 5.823016 4.417907 5.208217 2.736395 3.006388 4.777069 3.183703 5.753048 5.582445 5.720002 6.486203 5.010231 0.000000 4.475001 3.933411 4.972671 6.759178 5.115372 5.825252 3.178184 3.525581 5.575350 3.768544 6.647769 6.470720 6.536057 7.255919 5.764058 0.965002 0.000000 3.380113 3.069378 4.031418 5.402902 3.674064 4.395993 1.754820 2.141628 4.088974 2.260139 5.189165 5.024633 5.210835 5.900399 4.482395 0.988012 1.553036 0.000000 2.732402 1.752309 3.195157 5.804821 5.660630 6.480750 3.892457 3.369103 5.564830 4.408588 5.771391 5.189370 4.541248 5.296742 3.786746 2.753981 3.246170 3.011887 0.000000 3.205110 2.275281 3.774486 5.454112 5.787195 6.662568 4.441226 3.926615 5.573582 4.787044 5.567709 5.002985 4.419353 5.255255 3.830845 3.192900 3.816111 3.532194 0.965176 0.000000 3.010484 2.152287 3.584350 5.702358 5.145247 5.980442 3.351487 3.059315 5.192775 3.868853 5.669195 5.229441 4.884330 5.670250 4.130605 1.776376 2.313696 2.157492 0.985428 1.550704 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:-.6398,-1.4596,1.0865;-1.3541,-1.5171,.4066;-.9476,-1.9766,1.8414;2.952,.0557,-1.8665;1.6613,2.2902,.0492;2.2417,2.6946,.7056;-.67,1.3512,1.2178;-.5877,.3777,1.2633;2.1593,1.5102,-.2899;.1725,1.6676,.8237;3.003,.0958,-.9037;2.562,-.7262,-.5852;1.7961,-2.1818,.0326;2.3265,-2.5556,.747;.9299,-1.9594,.4425;-2.5968,1.4026,-.7245;-3.4106,1.7514,-.3409;-1.9198,1.471,-.0081;-2.584,-1.3493,-.8302;-2.2353,-1.6197,-1.6886;-2.6472,-.3669,-.8729; 1.2270161 0.8144622 0.5928668 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= 3.63D-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 -535.358190542984 -535.358190543 1 5.335126713380e+02 -1.997918703352e+03 5.632924405608e+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 7.8393 158.16 0.0379 0.000 35 36 0.68978 -535.070100757 2 Singlet-A 7.9767 155.43 0.0149 0.000 32 36 0.36060 33 36 -0.35604 34 36 0.44523 3 Singlet-A 8.0479 154.06 0.0390 0.000 32 36 -0.31868 32 37 -0.11880 33 36 0.30364 34 36 0.50193 34 38 0.12810 4 Singlet-A 8.0667 153.70 0.0537 0.000 31 36 0.64231 31 37 0.19196 32 36 -0.13206 5 Singlet-A 8.0920 153.22 0.1137 0.000 31 36 0.15602 32 36 0.43930 33 36 0.46567 33 37 -0.15210 6 Singlet-A 8.1097 152.88 0.1189 0.000 30 36 0.65930 30 37 -0.19156 7 Singlet-A 8.2353 150.55 0.1669 0.000 29 36 0.67473 29 38 -0.11147 8 Singlet-A 8.8329 140.37 0.0205 0.000 34 37 -0.11134 35 37 0.64041 35 38 0.11293 9 Singlet-A 8.9216 138.97 0.0042 0.000 32 37 0.29462 33 37 0.17112 34 36 0.13417 34 37 -0.32078 34 38 -0.20090 35 36 -0.10799 35 37 -0.17764 35 38 0.33462 10 Singlet-A 8.9515 138.51 0.0434 0.000 32 36 0.12789 32 37 0.17807 32 38 -0.14926 33 36 0.16318 33 37 0.39930 33 38 -0.17663 33 40 0.11461 34 37 0.36343 35 37 0.16469 11 Singlet-A 9.0021 137.73 0.0236 0.000 31 36 -0.21221 31 37 0.54544 31 39 -0.13819 32 37 -0.26189 12 Singlet-A 9.0347 137.23 0.0366 0.000 30 37 -0.12030 33 37 -0.23487 34 37 0.29314 34 38 0.11111 35 38 0.52709 13 Singlet-A 9.0525 136.96 0.0343 0.000 29 36 -0.11220 31 37 0.24397 32 37 0.39996 33 37 -0.31281 34 37 0.15124 34 38 -0.18560 35 38 -0.22648 14 Singlet-A 9.0688 136.72 0.0178 0.000 28 36 -0.13903 30 36 0.20462 30 37 0.58121 30 39 0.13118 34 37 0.12023 15 Singlet-A 9.1611 135.34 0.0020 0.000 28 36 0.13654 29 37 0.28470 31 38 -0.17909 32 37 -0.11900 32 38 -0.30480 33 37 0.10420 33 38 0.30603 34 38 -0.24892 16 Singlet-A 9.2227 134.43 0.0143 0.000 31 37 0.12623 31 38 -0.11170 32 37 0.19471 32 38 -0.26197 34 37 -0.26781 34 38 0.48480 34 39 0.12337 17 Singlet-A 9.2957 133.38 0.0068 0.000 28 36 0.39971 29 37 -0.36943 29 38 -0.22791 30 37 0.15706 30 38 0.13249 32 38 -0.20478 18 Singlet-A 9.3049 133.25 0.0015 0.000 28 36 0.22742 29 37 0.45216 31 38 0.16562 33 37 -0.18936 33 38 -0.35667 19 Singlet-A 9.3261 132.94 0.0272 0.000 29 38 0.11031 31 38 0.58441 32 38 -0.20785 33 38 0.18665 20 Singlet-A 9.3475 132.64 0.0058 0.000 28 36 0.28443 29 37 0.15002 29 38 -0.15884 30 38 0.19682 32 37 0.12533 32 38 0.33706 33 37 0.17113 33 38 0.29024 33 40 -0.10394 34 38 0.16928 PT1863.400S Mon Apr 24 19:31:30 2023 -19.13029 -19.12447 -19.12388 -19.12257 -19.12149 -19.12105 -19.11107 -1.02675 -1.01853 -1.01468 -1.00862 -1.00557 -0.99890 -0.99056 -0.54198 -0.53432 -0.53125 -0.53052 -0.52937 -0.52663 -0.52266 -0.43455 -0.42809 -0.41082 -0.40102 -0.39081 -0.38298 -0.36919 -0.33102 -0.32508 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00699 0.03864 0.04761 0.06577 0.07512 0.08980 0.10250 0.11002 0.11555 0.13146 0.13511 0.13853 0.14779 0.15271 0.15997 0.17455 0.17851 0.18559 0.18951 0.19417 0.20104 0.20994 0.21883 0.22405 0.23361 0.24283 0.25200 0.26082 0.26862 0.27032 0.27751 0.28094 0.29246 0.30300 0.30657 0.32583 0.34970 0.35300 0.36730 0.38058 0.40452 0.47315 0.48911 0.49407 0.50443 0.52889 0.53131 0.54791 0.56660 0.58364 0.60203 0.61339 0.62531 0.63843 0.65051 0.67157 0.90167 0.94188 0.95030 0.97110 0.97726 0.97878 0.98767 0.99997 1.00300 1.01430 1.02250 1.03635 1.04941 1.07060 1.08112 1.08812 1.09652 1.10872 1.11827 1.11999 1.14487 1.20091 1.23629 1.25786 1.26977 1.27487 1.28811 1.29412 1.29619 1.31246 1.31958 1.33504 1.34198 1.36532 1.38126 1.39739 1.41349 1.41739 1.43304 1.45037 1.46656 1.49046 1.54653 1.55757 1.60072 1.61095 1.61726 1.64393 1.66894 1.69072 1.72938 1.75655 1.76194 1.77722 1.81409 1.82400 2.01476 2.02364 2.02743 2.03118 2.03787 2.04699 2.26088 2.26600 2.28639 2.30570 2.32887 2.33556 2.38534 2.42173 2.55465 2.56242 2.58161 2.58984 2.59416 2.59897 2.69514 2.70707 2.72318 2.73849 2.74828 2.76650 2.79133 2.80163 3.07557 3.07959 3.08366 3.09044 3.09729 3.10309 3.10824 3.11652 3.12962 3.14575 3.14836 3.15668 3.17393 3.20703 3.28379 3.29799 3.30513 3.31128 3.32280 3.33644 3.36500 3.65408 3.66246 3.69974 3.71753 3.72869 3.73346 3.74437 3.88798 3.89451 3.89954 3.90831 3.91786 3.92770 3.94503 4.98578 4.98839 4.99319 5.00088 5.00607 5.03046 5.06432 5.35721 5.38662 5.38836 5.40619 5.41273 5.42238 5.47426 5.64455 5.64980 5.65513 5.65931 5.65990 5.68116 5.74686 49.85933 49.87496 49.89291 49.89559 49.91535 49.91750 49.94659 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 -0.756474 0.437615 0.331749 0.318640 -0.764205 0.320290 -0.818651 0.398523 0.437896 0.423823 -0.755392 0.436178 -0.751342 0.319033 0.428675 -0.752028 0.320371 0.422302 -0.733251 0.315188 0.421061 -0.00000 0.6318 -3.8007 1.5806 4.1645 -45.8256 -48.2717 -40.0452 -0.9780 1.2349 -3.0521 -1.1114 -3.5576 4.6690 -0.9780 1.2349 -3.0521 -17.3658 -16.2217 -12.3270 10.1150 22.6250 14.9079 14.1874 -27.5966 29.2203 -1.5677 -1278.8236 -776.3327 -207.1875 -120.4055 -3.1440 5.3798 -14.8089 -21.5047 -18.2305 -275.7956 -201.2533 -146.1297 2.1296 43.3133 37.6398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3581905 RMSD=9.456e-09 PG=C01 [X(H14O7)] 0 -0.6369944962 0.9802089332 -1.5251394568 0 -0.6053440317 1.7534553227 -0.9112187313 0 -1.1689119978 1.260522552 -2.2803742317 0 3.1434250128 -1.4942385064 0.3466449332 0 0.2211282575 -2.6140972367 1.078136996 0 -0.0016280455 -3.4989071618 0.7639217976 0 -1.7351478807 -0.7806177681 0.3755186648 0 -1.3714039616 -0.2526329584 -0.3631353022 0 1.045393043 -2.3690410957 0.5964214185 0 -1.0394427864 -1.4385881236 0.595163937 0 2.5014362511 -1.8832955921 -0.2597115265 0 2.2912093586 -1.1713350737 -0.9082160921 0 1.8917515445 0.0603623289 -2.0957884581 0 1.8710976622 -0.3277514005 -2.9791598158 0 0.9805350759 0.3968080139 -1.9396882994 0 -1.6483956422 1.2145024158 2.2463013333 0 -2.5526941368 1.4445957738 2.4923315296 0 -1.7325675357 0.4484979375 1.6279811984 0 -0.5996029661 2.9425205634 0.3759014268 0 0.3064230557 3.1552226793 0.6317118298 0 -0.9561872614 2.3945216199 1.1132023916 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.637,.9802,-1.5251;-.6053,1.7535,-.9112;-1.1689,1.2605,-2.2804;3.1434,-1.4942,.3466;.2211,-2.6141,1.0781;-.0016,-3.4989,.7639;-1.7351,-.7806,.3755;-1.3714,-.2526,-.3631;1.0454,-2.369,.5964;-1.0394,-1.4386,.5952;2.5014,-1.8833,-.2597;2.2912,-1.1713,-.9082;1.8918,.0604,-2.0958;1.8711,-.3278,-2.9792;.9805,.3968,-1.9397;-1.6484,1.2145,2.2463;-2.5527,1.4446,2.4923;-1.7326,.4485,1.628;-.5996,2.9425,.3759;.3064,3.1552,.6317;-.9562,2.3945,1.1132; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 365.7614015620 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) -0.0154379743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987831 0.000000 0.965345 1.560506 0.000000 4.890607 5.116933 5.752060 0.000000 4.520228 4.869919 5.312672 3.213873 0.000000 5.070106 5.545979 5.769095 3.752889 0.965008 0.000000 2.814063 3.058378 3.397152 4.930574 2.771703 3.247314 0.000000 1.846486 2.216221 2.450806 4.735932 3.192168 3.699303 0.978104 0.000000 4.306846 4.689658 5.133501 2.286789 0.985655 1.549486 3.209875 3.352736 0.000000 3.241640 3.556230 3.945970 4.190614 1.790007 2.313105 0.982433 1.560457 2.283043 0.000000 4.432913 4.827267 5.238142 0.964978 2.742939 3.150136 4.423580 4.203409 1.757548 3.669660 0.000000 3.685663 4.116361 4.446256 1.550875 3.211292 3.670251 4.244077 3.815215 2.291395 3.663990 0.985719 0.000000 2.750693 3.241181 3.292737 3.154196 4.474094 4.942796 4.468669 3.707861 3.723750 4.252056 2.742389 1.756978 0.000000 3.180481 3.839344 3.500368 3.747064 4.940793 5.251094 4.946106 4.166899 4.199218 4.741413 3.195691 2.275288 0.965093 0.000000 1.768788 2.326640 2.341408 3.671712 4.330071 4.842597 3.757852 2.904980 3.753129 3.724844 3.214706 2.289296 0.983808 1.548738 0.000000 3.911725 3.368733 4.552232 5.823016 4.417907 5.208217 2.736395 3.006388 4.777069 3.183703 5.753048 5.582445 5.720002 6.486203 5.010231 0.000000 4.475001 3.933411 4.972671 6.759178 5.115372 5.825252 3.178184 3.525581 5.575350 3.768544 6.647769 6.470720 6.536057 7.255919 5.764058 0.965002 0.000000 3.380113 3.069378 4.031418 5.402902 3.674064 4.395993 1.754820 2.141628 4.088974 2.260139 5.189165 5.024633 5.210835 5.900399 4.482395 0.988012 1.553036 0.000000 2.732402 1.752309 3.195157 5.804821 5.660630 6.480750 3.892457 3.369103 5.564830 4.408588 5.771391 5.189370 4.541248 5.296742 3.786746 2.753981 3.246170 3.011887 0.000000 3.205110 2.275281 3.774486 5.454112 5.787195 6.662568 4.441226 3.926615 5.573582 4.787044 5.567709 5.002985 4.419353 5.255255 3.830845 3.192900 3.816111 3.532194 0.965176 0.000000 3.010484 2.152287 3.584350 5.702358 5.145247 5.980442 3.351487 3.059315 5.192775 3.868853 5.669195 5.229441 4.884330 5.670250 4.130605 1.776376 2.313696 2.157492 0.985428 1.550704 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:-.6398,-1.4596,1.0865;-1.3541,-1.5171,.4066;-.9476,-1.9766,1.8414;2.952,.0557,-1.8665;1.6613,2.2902,.0492;2.2417,2.6946,.7056;-.67,1.3512,1.2178;-.5877,.3777,1.2633;2.1593,1.5102,-.2899;.1725,1.6676,.8237;3.003,.0958,-.9037;2.562,-.7262,-.5852;1.7961,-2.1818,.0326;2.3265,-2.5556,.747;.9299,-1.9594,.4425;-2.5968,1.4026,-.7245;-3.4106,1.7514,-.3409;-1.9198,1.471,-.0081;-2.584,-1.3493,-.8302;-2.2353,-1.6197,-1.6886;-2.6472,-.3669,-.8729; 1.2270161 0.8144622 0.5928668 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= 2.62D-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 -535.363694091454 -535.377076810745 -0.013382719291 -535.377136851959 -0.000060041214 -535.377148505144 -0.000011653185 -535.377155158401 -0.000006653257 -535.377155204828 -0.000000046427 -535.377155210392 -0.000000005564 -535.377155210741 -0.000000000349 -535.377155211 8 5.334684424642e+02 -1.998026708028e+03 5.634257094425e+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. PT539.300S Mon Apr 24 19:32:39 2023 -19.12998 -19.12422 -19.12374 -19.12235 -19.12126 -19.12085 -19.11098 -1.02584 -1.01756 -1.01370 -1.00763 -1.00450 -0.99786 -0.98949 -0.54093 -0.53326 -0.53019 -0.52942 -0.52829 -0.52546 -0.52162 -0.43463 -0.42823 -0.41099 -0.40117 -0.39102 -0.38328 -0.36955 -0.33130 -0.32530 -0.32352 -0.32266 -0.32246 -0.32121 -0.31435 0.00575 0.03740 0.04603 0.06390 0.07316 0.08773 0.10111 0.10867 0.11487 0.13058 0.13358 0.13775 0.14619 0.15096 0.15862 0.17302 0.17721 0.18345 0.18783 0.19256 0.19896 0.20681 0.21655 0.22058 0.23049 0.24066 0.24883 0.25744 0.26450 0.26608 0.27471 0.27607 0.28982 0.30086 0.30266 0.31679 0.33895 0.34412 0.35706 0.36892 0.38293 0.45039 0.45935 0.47444 0.48389 0.49907 0.50936 0.51032 0.52738 0.54488 0.54805 0.55498 0.56938 0.57496 0.57785 0.58865 0.59313 0.61624 0.63456 0.64683 0.66283 0.68381 0.69924 0.70608 0.72534 0.73648 0.74117 0.76453 0.77545 0.78684 0.79394 0.80073 0.80375 0.81941 0.83189 0.84028 0.84710 0.85517 0.87401 0.87592 0.88503 0.89214 0.89762 0.91965 0.93083 0.93496 0.95212 0.96026 0.97304 0.98508 0.99385 1.01396 1.02163 1.02704 1.03347 1.03802 1.04834 1.05670 1.06660 1.07889 1.08890 1.09487 1.10317 1.11397 1.12144 1.12412 1.13714 1.14474 1.16108 1.17080 1.18030 1.19082 1.20436 1.21540 1.22754 1.23106 1.25130 1.26978 1.28635 1.29570 1.31565 1.32572 1.33217 1.33903 1.36623 1.40625 1.42359 1.45022 1.46476 1.51643 1.52780 1.53466 1.54331 1.54903 1.56133 1.56519 1.57669 1.59013 1.60258 1.60826 1.61786 1.64669 1.67405 1.68747 1.75088 1.76065 1.76716 1.82431 1.84054 1.87139 1.90117 1.93995 2.04734 2.17606 2.18177 2.19425 2.19723 2.21313 2.23988 2.24438 2.36480 2.67932 2.69730 2.71927 2.73980 2.74589 2.75120 2.76543 2.77778 2.79151 2.80961 2.81858 2.85685 2.88501 2.94323 3.05369 3.09235 3.10789 3.13608 3.13907 3.15637 3.16635 3.18397 3.19472 3.24289 3.24723 3.26079 3.26678 3.29685 3.30434 3.31588 3.32587 3.35161 3.37857 3.40041 3.41182 3.41789 3.43929 3.44221 3.45290 3.46286 3.48571 3.50010 3.52301 3.52551 3.54854 3.56206 3.57867 3.59299 3.63532 3.77264 3.77919 3.78259 3.78578 3.79288 3.85222 3.91618 4.00248 4.01697 4.01725 4.02517 4.03276 4.04918 4.13035 4.14179 4.19421 4.20280 4.21696 4.23846 4.24748 4.26322 4.28406 4.29399 4.29580 4.31042 4.32705 4.34988 4.40715 4.61308 4.63127 4.63492 4.64489 4.64950 4.66399 4.74686 4.83232 4.84149 4.84685 4.84831 4.85519 4.86638 4.89864 5.03298 5.05110 5.05550 5.06084 5.08248 5.11034 5.11271 5.12898 5.13686 5.14517 5.16472 5.18466 5.22606 5.25004 5.27222 5.27504 5.28112 5.28952 5.30715 5.32192 5.34709 5.35361 5.35655 5.37402 5.38154 5.39269 5.40721 5.42067 5.43138 5.44922 5.45367 5.46074 5.46699 5.48207 5.56615 5.57665 5.57867 5.58284 5.58457 5.58871 5.60297 5.61153 5.64548 5.65141 5.68846 5.69277 5.70688 5.71214 5.74068 5.77178 5.78208 5.78911 5.84557 5.90884 5.91567 5.93339 6.90722 6.92404 6.96307 6.97004 6.97509 6.98801 6.99617 7.00285 7.00578 7.01670 7.04695 7.07230 7.08681 7.14474 14.36613 14.37433 14.37734 14.38506 14.38735 14.39159 14.39395 14.39445 14.40030 14.40317 14.40563 14.41101 14.41985 14.42883 14.43587 14.44329 14.45233 14.45331 14.46242 14.48779 14.49955 14.65569 14.66112 14.66421 14.67166 14.67414 14.68453 14.70400 15.05046 15.05762 15.06281 15.06365 15.06660 15.06822 15.07530 49.99644 50.00095 50.00488 50.00775 50.01556 50.02531 50.07378 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 -0.786855 0.503731 0.293679 0.298346 -0.808322 0.300666 -0.927533 0.459784 0.502298 0.477584 -0.798998 0.501315 -0.813853 0.301148 0.506094 -0.813976 0.296695 0.511263 -0.784353 0.290341 0.490946 -0.00000 0.5786 -3.6851 1.4973 4.0195 -45.2974 -47.6168 -39.7981 -0.8966 1.1572 -2.9763 -1.0600 -3.3793 4.4394 -0.8966 1.1572 -2.9763 -16.9866 -15.3633 -12.0383 9.5578 21.6771 14.4250 13.6131 -26.7586 28.3847 -1.3811 -1265.7290 -771.0543 -205.7300 -116.4935 -2.7271 6.0822 -13.4259 -21.6628 -18.0675 -273.6085 -200.9475 -144.4167 1.6403 42.5668 36.2245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3771552 RMSD=7.942e-09 Dipole=0.2510483,0.5341482,-1.4671368 Quadrupole=-0.5990142,-2.072667,2.6716812,-0.2950978,2.2531004,1.9836408 PG=C01 [X(H14O7)] 0 -0.6369944962 0.9802089332 -1.5251394568 0 -0.6053440317 1.7534553227 -0.9112187313 0 -1.1689119978 1.260522552 -2.2803742317 0 3.1434250128 -1.4942385064 0.3466449332 0 0.2211282575 -2.6140972367 1.078136996 0 -0.0016280455 -3.4989071618 0.7639217976 0 -1.7351478807 -0.7806177681 0.3755186648 0 -1.3714039616 -0.2526329584 -0.3631353022 0 1.045393043 -2.3690410957 0.5964214185 0 -1.0394427864 -1.4385881236 0.595163937 0 2.5014362511 -1.8832955921 -0.2597115265 0 2.2912093586 -1.1713350737 -0.9082160921 0 1.8917515445 0.0603623289 -2.0957884581 0 1.8710976622 -0.3277514005 -2.9791598158 0 0.9805350759 0.3968080139 -1.9396882994 0 -1.6483956422 1.2145024158 2.2463013333 0 -2.5526941368 1.4445957738 2.4923315296 0 -1.7325675357 0.4484979375 1.6279811984 0 -0.5996029661 2.9425205634 0.3759014268 0 0.3064230557 3.1552226793 0.6317118298 0 -0.9561872614 2.3945216199 1.1132023916