Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF75 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0149,1.7209,-.7187;-.9019,1.6016,.2309;-.1101,1.7553,-1.0664;2.0415,1.1338,-.5252;-1.9799,-1.374,1.4295;-1.9872,-1.2687,.4317;-1.7174,-.9536,-1.1241;-1.6233,.0192,-1.1395;-1.7162,-2.2805,1.5962;-.8179,-1.2768,-1.3122;1.7701,1.5162,-1.3776;2.3111,2.2934,-1.5206;1.0443,-1.5265,-1.3882;1.3923,-1.2299,-.5367;1.3262,-.8371,-1.9962;-.3388,.5159,2.0431;-.579,.9124,2.8818;-.975,-.2437,1.8782;2.0045,.0431,.9369;1.1816,.229,1.4513;2.6912,-.191,1.5619; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071378/Gau-14976.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071378/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF75/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF75 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 8 11 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9637 0.9699 1.8555 1.9207 0.9729 1.8245 1.0033 0.9586 1.5776 1.6102 0.9775 0.9741 1.8804 0.9577 0.9665 0.9614 0.9582 1.0044 1.6566 0.9881 0.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 11 6 6 9 6 6 8 1 3 3 4 10 10 14 17 17 18 4 4 20 1 1 1 4 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 19 9 18 18 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 104.375 98.5326 104.9017 158.665 105.9193 102.2569 116.9247 103.0655 106.0477 103.7885 160.1692 100.3748 118.4404 106.991 106.2756 102.7496 103.3917 107.3294 127.9029 113.0634 108.7601 130.8958 107.6684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 7 5 16 1 5 7 5 16 3 6 10 18 20 3 6 10 18 20 11 7 13 16 19 11 7 13 16 19 10 2 3 1 3 10 2 3 1 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.4938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4788 167.344 172.8817 171.0782 192.9097 172.1704 172.0833 181.5172 185.7442 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 2 2 8 8 2 3 19 19 11 11 9 9 18 18 6 6 9 9 6 10 6 6 8 8 17 17 18 18 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 11 11 11 11 8 8 11 11 19 19 7 7 7 7 16 16 16 16 8 8 13 13 13 13 19 19 19 19 4 12 4 12 7 7 3 12 20 21 8 10 8 10 17 20 17 20 1 1 14 15 14 15 4 21 4 21 15.2937 -98.6251 -84.7063 161.3749 -37.269 70.171 47.2181 171.4262 -64.2174 159.8752 -156.7421 -49.6582 -36.2617 70.8222 146.1983 -64.6735 -99.7982 49.33 53.3278 -57.1081 -35.802 -142.3431 69.0352 -37.5058 -114.0248 34.621 105.6919 -105.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.9041781198 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= 3.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00273 0.00317 0.00448 0.00514 0.00726 0.01105 0.01175 0.01304 0.01485 0.01828 0.02113 0.02459 0.02586 0.02762 0.03161 0.03595 0.03894 0.04244 0.04448 0.05255 0.05625 0.05947 0.06613 0.07029 0.07510 0.08153 0.08571 0.09142 0.09809 0.10527 0.10916 0.11506 0.12590 0.13354 0.14287 0.14946 0.15326 0.16085 0.18134 0.21347 0.34704 0.46305 0.46986 0.49261 0.51692 0.52138 0.52842 0.53427 0.54643 0.55213 0.55742 0.55898 0.56029 0.56373 0.59826 2.46037 -2.20805245e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.83261 1.83567 3.55819 3.69388 1.84549 3.49635 1.88961 1.81520 3.09722 3.12976 1.84945 1.84617 3.56617 1.81679 1.83287 1.82768 1.81712 1.88703 3.26024 1.86468 1.81683 1.82521 1.74233 1.88185 2.67914 1.87422 1.81759 2.23383 1.78845 1.90298 1.79698 2.75771 1.75982 2.16645 1.87271 1.85310 1.84102 1.79155 1.87097 2.22942 1.95362 1.92203 2.26408 1.87043 2.93627 2.92774 2.85327 2.94671 2.94726 3.39209 3.07942 3.00847 3.18267 3.24245 0.20301 -1.85138 -1.56419 2.66461 -0.64440 1.25634 0.85332 -3.14109 -1.15848 2.75990 -3.02585 -1.16538 -0.64720 1.21327 2.59605 -1.08683 -1.52715 1.07316 0.97339 -1.00196 -0.47926 -2.32962 1.33210 -0.51826 -1.90067 0.68221 1.95711 -1.74320 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00005 0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 0.00003 0.00045 -0.00068 0.00002 -0.00041 0.00006 0.00006 -0.00012 -0.00025 -0.00010 -0.00002 -0.00058 0.00002 0.00004 -0.00010 0.00000 0.00004 0.00059 -0.00003 -0.00001 -0.00003 0.00027 0.00023 -0.00030 -0.00035 0.00018 -0.00002 0.00026 0.00011 -0.00007 -0.00050 0.00071 0.00041 -0.00014 0.00054 0.00007 0.00011 -0.00010 -0.00014 -0.00003 -0.00016 0.00028 0.00012 -0.00006 -0.00036 0.00035 0.00006 -0.00039 0.00056 0.00012 -0.00036 0.00012 0.00009 0.00001 -0.00061 -0.00023 -0.00085 -0.00107 -0.00092 0.00031 0.00112 -0.00017 -0.00053 0.00005 0.00005 -0.00005 -0.00005 -0.00014 -0.00056 -0.00050 -0.00092 0.00098 0.00079 0.00025 -0.00007 0.00057 0.00024 -0.00015 0.00027 0.00017 0.00059 0.00005 0.00000 0.00026 -0.00004 0.00001 0.00024 0.00004 -0.00001 0.00000 -0.00011 0.00004 0.00001 0.00010 0.00000 -0.00002 0.00006 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00007 -0.00026 -0.00019 -0.00017 -0.00032 0.00015 -0.00023 0.00017 0.00011 0.00009 0.00003 0.00002 -0.00006 -0.00003 -0.00002 0.00018 -0.00024 0.00008 -0.00002 0.00024 0.00035 0.00003 0.00021 0.00005 0.00001 0.00005 0.00034 -0.00009 0.00006 0.00020 -0.00010 0.00016 -0.00014 -0.00000 -0.00004 -0.00029 -0.00002 0.00001 0.00031 -0.00005 0.00002 -0.00040 -0.00033 0.00008 0.00017 -0.00021 -0.00012 0.00005 0.00041 0.00011 0.00016 -0.00004 0.00000 0.00010 -0.00005 -0.00007 -0.00023 -0.00002 0.00003 0.00070 -0.00072 0.00003 -0.00017 0.00010 0.00005 -0.00011 -0.00036 -0.00006 -0.00001 -0.00048 0.00002 0.00002 -0.00004 0.00002 0.00005 0.00059 -0.00003 0.00000 -0.00008 0.00030 0.00025 -0.00030 -0.00028 -0.00007 -0.00020 0.00008 -0.00021 0.00008 -0.00072 0.00088 0.00052 -0.00005 0.00056 0.00008 0.00004 -0.00013 -0.00016 0.00014 -0.00040 0.00036 0.00010 0.00018 -0.00001 0.00038 0.00027 -0.00034 0.00057 0.00017 -0.00002 0.00002 0.00014 0.00021 -0.00070 -0.00007 -0.00098 -0.00107 -0.00096 0.00002 0.00110 -0.00016 -0.00022 -0.00000 0.00007 -0.00045 -0.00038 -0.00005 -0.00039 -0.00071 -0.00105 0.00103 0.00120 0.00036 0.00008 0.00053 0.00025 -0.00005 0.00021 0.00010 0.00037 1.83259 1.83570 3.55889 3.69315 1.84552 3.49618 1.88971 1.81524 3.09711 3.12940 1.84939 1.84616 3.56569 1.81681 1.83290 1.82764 1.81714 1.88708 3.26083 1.86465 1.81683 1.82513 1.74263 1.88211 2.67884 1.87394 1.81752 2.23363 1.78853 1.90277 1.79706 2.75699 1.76069 2.16696 1.87266 1.85366 1.84111 1.79159 1.87084 2.22926 1.95377 1.92163 2.26444 1.87053 2.93645 2.92773 2.85365 2.94698 2.94692 3.39265 3.07959 3.00845 3.18269 3.24259 0.20322 -1.85209 -1.56426 2.66362 -0.64547 1.25538 0.85334 -3.13999 -1.15864 2.75969 -3.02585 -1.16531 -0.64765 1.21289 2.59599 -1.08722 -1.52787 1.07211 0.97442 -1.00076 -0.47890 -2.32954 1.33262 -0.51801 -1.90072 0.68242 1.95721 -1.74284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000017 0.001553 0.000473 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.021776e-07 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 1 1 1 3 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 8 11 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9698 0.9714 1.8829 1.9547 0.9766 1.8502 0.9999 0.9606 1.639 1.6562 0.9787 0.977 1.8871 0.9614 0.9699 0.9672 0.9616 0.9986 1.7252 0.9867 0.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 11 6 6 9 6 6 8 1 3 3 4 10 10 14 17 17 18 4 4 20 1 1 1 4 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 19 9 18 18 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 104.5766 99.8279 107.8222 153.5035 107.3847 104.1403 127.9891 102.4706 109.0324 102.9596 158.0054 100.83 124.1282 107.2984 106.1749 105.4829 102.6482 107.1984 127.7363 111.9344 110.1242 129.7224 107.1677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 5 7 5 16 1 5 7 5 3 6 10 18 20 3 6 10 18 11 7 13 16 19 11 7 13 16 10 2 3 1 3 10 2 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 168.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.7471 163.4802 168.8338 168.8656 194.3522 176.4378 172.3727 182.3537 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 2 2 8 8 2 3 19 19 11 11 9 9 18 18 6 6 9 9 6 10 6 6 8 8 17 17 18 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 11 11 11 11 8 8 11 11 19 19 7 7 7 7 16 16 16 16 8 8 13 13 13 13 19 19 19 4 12 4 12 7 7 3 12 20 21 8 10 8 10 17 20 17 20 1 1 14 15 14 15 4 21 4 11.6314 -106.0765 -89.6215 152.6707 -36.9213 71.9831 48.8918 -179.9713 -66.3758 158.1308 -173.3686 -66.7714 -37.0819 69.5153 148.7424 -62.2708 -87.4994 61.4873 55.771 -57.4081 -27.4598 -133.4774 76.3237 -29.6939 -108.9002 39.0876 112.134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185750637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0149,1.7209,-.7187;-.9019,1.6016,.2309;-.1101,1.7553,-1.0664;2.0416,1.1338,-.5252;-1.9799,-1.374,1.4295;-1.9872,-1.2686,.4317;-1.7174,-.9536,-1.1241;-1.6233,.0192,-1.1395;-1.7162,-2.2805,1.5962;-.8179,-1.2768,-1.3122;1.7701,1.5162,-1.3776;2.3111,2.2934,-1.5206;1.0443,-1.5265,-1.3882;1.3923,-1.2299,-.5367;1.3262,-.8371,-1.9962;-.3389,.5159,2.0431;-.579,.9124,2.8818;-.975,-.2437,1.8782;2.0045,.0431,.9369;1.1816,.229,1.4513;2.6912,-.1911,1.5619; 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1.3731951 0.9835657 0.8976735 -19.15259 -19.14433 -19.14381 -19.12806 -19.12651 -19.11329 -19.10500 -1.04966 -1.03654 -1.03087 -1.02188 -1.01407 -1.00681 -0.98952 -0.57789 -0.56458 -0.55910 -0.53850 -0.53597 -0.52593 -0.51524 -0.45502 -0.42971 -0.42225 -0.40169 -0.39676 -0.39375 -0.37186 -0.35221 -0.34407 -0.33712 -0.32875 -0.32108 -0.31155 -0.29978 -0.01342 0.02108 0.03293 0.04131 0.06259 0.07737 0.10222 0.10303 0.11447 0.11686 0.13232 0.14012 0.14642 0.15849 0.16134 0.16863 0.17837 0.18237 0.19766 0.20206 0.20650 0.21112 0.22010 0.22429 0.23922 0.24164 0.24900 0.25746 0.26375 0.26430 0.27530 0.27765 0.28506 0.30473 0.31021 0.32238 0.35122 0.37544 0.40278 0.42895 0.45784 0.46787 0.49757 0.50638 0.51479 0.51939 0.53180 0.54633 0.56064 0.56578 0.57523 0.60787 0.62027 0.62704 0.63738 0.65904 0.89529 0.92934 0.93479 0.94713 0.95687 0.98177 0.98803 0.99683 1.00169 1.01927 1.02181 1.03078 1.03701 1.04393 1.05882 1.06719 1.06900 1.07577 1.08863 1.09529 1.11666 1.19446 1.25323 1.26283 1.26986 1.27507 1.28061 1.29393 1.31385 1.33400 1.33514 1.35526 1.37452 1.38680 1.42665 1.43902 1.44841 1.46686 1.48360 1.50671 1.55542 1.57321 1.58127 1.60031 1.62446 1.62992 1.65061 1.66085 1.67726 1.71396 1.72845 1.75273 1.77007 1.79276 1.81136 1.83434 2.00679 2.01808 2.02615 2.03875 2.05675 2.12599 2.17052 2.24451 2.28817 2.29912 2.30998 2.33243 2.33907 2.43469 2.45359 2.48199 2.49230 2.55700 2.58395 2.62325 2.64519 2.66008 2.68857 2.71857 2.75583 2.78895 2.80284 2.81008 3.06460 3.06490 3.08888 3.10799 3.11442 3.12010 3.13327 3.13790 3.15012 3.15472 3.16949 3.17942 3.18639 3.23198 3.28734 3.29423 3.31172 3.31920 3.35612 3.36053 3.37948 3.63291 3.68219 3.69235 3.71246 3.72237 3.74118 3.78527 3.87967 3.89642 3.89925 3.90782 3.91537 3.92664 3.94535 4.96370 4.97785 4.98310 4.99081 5.00490 5.03288 5.06543 5.34143 5.35844 5.37449 5.41024 5.44079 5.45090 5.50080 5.64599 5.66380 5.67015 5.67714 5.70474 5.70770 5.71901 49.86593 49.88292 49.89644 49.90940 49.92132 49.92697 49.96881 1-A. -2.6031 5.6262 -1.6996 6.4279 -40.9881 -43.7625 -50.8861 2.0954 -4.7627 -1.3595 4.2241 1.4497 -5.6739 2.0954 -4.7627 -1.3595 -46.9207 43.5804 -14.6358 -7.3238 15.7107 -2.7300 5.3117 21.9749 -0.6824 8.2248 -762.7644 -460.4847 -472.3017 -10.7905 -86.5662 42.6272 -6.0614 -16.1193 -19.2839 -215.7084 -158.6917 -143.7499 0.3845 22.3832 -11.3726 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:-.9927,1.6557,-.6366;-.8383,1.507,.3092;-.1047,1.7636,-1.0153;2.1061,1.1539,-.533;-2.0202,-1.4041,1.4578;-1.9805,-1.3697,.4592;-1.6963,-1.0232,-1.1352;-1.6269,-.047,-1.1303;-2.0132,-2.3299,1.7136;-.7901,-1.3061,-1.3661;1.7959,1.5034,-1.3906;2.3968,2.209,-1.646;1.0912,-1.3581,-1.5052;1.433,-1.1718,-.6168;1.3358,-.5623,-1.9974;-.3826,.5624,2.0439;-.6211,1.0068,2.8625;-.999,-.2163,1.9403;2.0102,.0185,.9247;1.2009,.2137,1.4543;2.6969,-.2467,1.5431; 0.000000 0.969775 0.000000 0.971393 1.535656 0.000000 3.140910 3.082789 2.343505 0.000000 3.847633 3.345222 4.451836 5.247173 0.000000 3.365911 3.098772 3.938226 4.904392 0.999940 0.000000 2.814337 3.037225 3.211482 4.422738 2.640746 1.656195 0.000000 1.882911 2.260349 2.368241 3.966682 2.948595 2.097817 0.978686 0.000000 4.738108 4.251415 5.276845 5.843993 0.960560 1.580040 3.150124 3.667168 0.000000 3.057044 3.274513 3.164713 3.890170 3.081691 2.180069 0.976951 1.530069 3.468160 0.000000 2.892781 3.135012 1.954715 0.976593 5.579313 5.092832 4.317882 3.766597 6.232039 3.818490 0.000000 3.579672 3.844671 2.618000 1.560894 6.495964 6.033196 5.240399 4.641806 7.164912 4.752970 0.961404 0.000000 3.765662 3.901764 3.378576 2.878396 4.296732 3.646109 2.831766 3.040991 4.576193 1.887138 2.949157 3.801144 0.000000 3.725549 3.632177 3.337636 2.422577 4.035206 3.584585 3.175447 3.300352 4.318355 2.349851 2.808337 3.663039 0.969915 0.000000 3.491894 3.785376 2.906726 2.383914 4.889721 4.205278 3.185772 3.129707 5.301976 2.339051 2.201536 2.988213 0.967165 1.512267 0.000000 2.958515 2.027149 3.298301 3.630965 2.625298 2.966018 3.787711 3.463428 3.336627 3.909603 4.174542 4.904233 4.296030 3.658296 4.533158 0.000000 3.578132 2.610922 3.984578 4.357644 3.121427 3.643029 4.610781 4.250300 3.793658 4.822784 4.917047 5.556936 5.253723 4.590413 5.469040 0.961580 0.000000 3.185089 2.378275 3.668115 4.199591 1.638978 2.118225 3.255116 3.138660 2.355200 3.487544 4.675837 5.502284 4.188504 3.656036 4.590873 0.998572 1.577851 0.000000 3.759775 3.272423 3.358838 1.850191 4.307263 4.250849 4.366558 4.178089 4.724955 3.852809 2.758826 3.399396 2.940065 2.031332 3.054646 2.697012 3.414079 3.184703 0.000000 3.356124 2.672552 3.194681 2.377633 3.604507 3.690302 4.077906 3.839916 4.106936 3.772050 3.179774 3.876030 3.352779 2.502620 3.540451 1.725243 2.435521 2.293617 0.986745 0.000000 4.688724 4.134765 4.293716 2.573154 4.857814 4.930947 5.203530 5.087527 5.153038 4.663146 3.532855 4.036177 3.620143 2.668030 3.806226 3.223173 3.784424 3.717399 0.961425 1.567817 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:-.1095,-.3107,2.0078;.2475,.5196,1.6562;-1.0378,-.3183,1.7219;-2.373,.6111,.035;2.8314,.1337,-.433;2.3377,-.7198,-.2666;1.2596,-1.9096,.1398;.8324,-1.5431,.9404;3.2949,.0388,-1.2691;.5325,-1.9171,-.5127;-2.6414,-.1223,.6214;-3.5112,.0935,.9693;-1.029,-1.4472,-1.4625;-.9773,-.4901,-1.6108;-1.752,-1.524,-.8247;1.02,1.8646,.3511;1.4102,2.662,.7207;1.7692,1.3025,.0046;-1.2065,1.4672,-1.1181;-.3898,1.7384,-.6353;-1.3817,2.1416,-1.7805; 1.4137712 0.9769004 0.8703905 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= 4.11D-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 -1.02414216e+00 2.21350670e+00 -6.68655954e-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 -0.003342590 -0.001138769 -0.002268348 0.001003964 -0.000106558 0.004882242 0.003434754 0.001087394 -0.001302427 0.002181464 -0.001363424 0.003513874 -0.001102077 0.001013305 0.000747370 -0.000313377 -0.001383376 -0.000392108 -0.002462028 -0.000498825 -0.000720136 -0.000054011 0.002063250 -0.001139571 -0.000445773 -0.003509698 0.000938445 0.002141242 -0.001227040 -0.001001115 -0.004439308 -0.002382205 -0.002512130 0.002394566 0.002841263 -0.000938524 -0.003424748 -0.002399552 -0.000553842 0.002469789 0.001593353 0.003690714 0.002063524 0.002970978 -0.002726592 0.000035016 0.002067365 -0.003080586 -0.000575430 0.001477213 0.002799711 -0.000584849 -0.000025306 0.001240359 -0.000766574 -0.000629593 -0.005776076 -0.000745755 0.000364999 0.002312414 0.002532200 -0.000814775 0.002286327 0.005776076 0.002180700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321324728147 -535.321325257740 -0.000000529593 -535.321325245594 0.000000012146 -535.321325274585 -0.000000028990 -535.321325274683 -0.000000000098 -535.321325274699 -0.000000000016 -535.321325275 6 5.336086116668e+02 -2.052713811533e+03 5.905975283092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4143S Mon Apr 24 11:40:21 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 -0.635092 0.299851 0.367866 0.370026 -0.706264 0.435493 -0.727068 0.361946 0.269515 0.385604 -0.695906 0.298970 -0.583104 0.323994 0.277539 -0.773807 0.301784 0.452890 -0.745717 0.411407 0.310072 -0.00000 -19.15633 -19.14921 -19.14792 -19.12441 -19.11896 -19.10790 -19.09919 -1.05035 -1.03770 -1.03230 -1.01343 -1.00877 -0.99949 -0.98290 -0.57707 -0.56696 -0.56101 -0.53606 -0.52581 -0.52042 -0.50577 -0.45355 -0.42871 -0.42504 -0.40092 -0.39161 -0.38940 -0.36557 -0.35286 -0.34680 -0.33907 -0.32534 -0.31298 -0.30611 -0.29421 -0.01347 0.01905 0.03152 0.04367 0.06680 0.08111 0.10087 0.10393 0.11407 0.11847 0.12889 0.14279 0.14893 0.16129 0.16601 0.16821 0.17797 0.18546 0.20132 0.20313 0.20746 0.21636 0.21905 0.22969 0.23909 0.24064 0.24843 0.25650 0.26077 0.26836 0.26954 0.27566 0.28558 0.30047 0.30090 0.30407 0.35342 0.36934 0.40989 0.42947 0.46031 0.46833 0.49190 0.50418 0.51600 0.52240 0.53522 0.55006 0.56087 0.56822 0.57909 0.60328 0.61602 0.62638 0.64538 0.65979 0.89787 0.92617 0.93257 0.94405 0.96587 0.97614 0.99191 0.99361 1.00191 1.01442 1.02236 1.03500 1.03814 1.04807 1.05707 1.06375 1.06938 1.07890 1.08835 1.09895 1.13093 1.19038 1.25130 1.26032 1.26903 1.27319 1.28293 1.29053 1.32066 1.33249 1.33802 1.36578 1.38310 1.39176 1.42151 1.42237 1.43806 1.44671 1.48280 1.50633 1.55603 1.56878 1.58375 1.59442 1.60425 1.63469 1.65482 1.66538 1.67835 1.71053 1.72700 1.77032 1.78449 1.79830 1.82000 1.84677 2.00266 2.01312 2.02722 2.03280 2.07368 2.16442 2.17363 2.23867 2.26718 2.29046 2.30458 2.31560 2.31711 2.41667 2.44874 2.45499 2.48966 2.49586 2.57331 2.61099 2.63362 2.66170 2.67642 2.73540 2.74953 2.77557 2.79700 2.82069 3.05680 3.06319 3.08296 3.10807 3.11636 3.11826 3.13452 3.13676 3.13968 3.14965 3.15779 3.17480 3.18977 3.23001 3.28199 3.29422 3.30360 3.31493 3.35513 3.36932 3.38561 3.66144 3.67476 3.69567 3.70092 3.70985 3.73087 3.77547 3.87277 3.89122 3.90079 3.90821 3.91475 3.93389 3.94374 4.95967 4.97400 4.97812 4.99368 5.00795 5.03454 5.07564 5.35599 5.35974 5.39062 5.40061 5.43212 5.44730 5.51004 5.62954 5.63433 5.64445 5.65428 5.67534 5.69172 5.72136 49.86119 49.87766 49.89048 49.90985 49.91617 49.92884 49.96349 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 -0.641488 0.314083 0.353769 0.358079 -0.714532 0.427320 -0.705207 0.347312 0.280350 0.382187 -0.693330 0.308705 -0.585613 0.314877 0.290978 -0.744937 0.300103 0.430740 -0.732102 0.400531 0.308175 -0.00000 -8.94328271e-01 2.32573752e+00 -7.88279014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2732 5.9114 -2.0036 6.6428 -36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250 7.0178 -0.6052 -6.4125 1.5543 -6.0871 -2.4250 -38.8525 47.1680 -20.1362 -3.6197 16.3045 -5.1846 5.0012 19.6365 1.3326 12.4759 -711.8632 -479.3681 -427.5108 -10.8839 -106.9221 44.8299 -11.2228 -16.2544 -24.8641 -222.2252 -163.8429 -138.1183 0.3648 15.1554 -18.1138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3213253 7.804E-9 1.825E-5 -1.4341558,-1.2004821,2.6346379,5.1865661,-1.7390836,-3.8729712 C01 [X(H14O7)] 1.8650351 0.4766514 1.7676847 0.000002753 -0.000011830 -0.000006913 0.000012157 0.000012770 0.000022656 0.000014571 0.000002783 -0.000010205 0.000016568 0.000007910 -0.000007667 -0.000039874 -0.000003783 0.000030868 0.000028315 0.000011684 -0.000033053 0.000025465 0.000007209 -0.000023594 -0.000068679 -0.000004324 -0.000013233 0.000012781 -0.000011306 0.000004630 -0.000002154 -0.000014896 0.000021696 -0.000047723 0.000008367 0.000019967 0.000016137 0.000002073 -0.000005069 -0.000020709 -0.000010049 -0.000002671 0.000010715 -0.000005844 0.000006963 0.000013992 0.000009959 -0.000009279 0.000007115 -0.000002742 -0.000027365 -0.000004601 0.000005470 0.000014629 -0.000013339 -0.000006460 0.000007363 0.000018361 -0.000013011 0.000021210 0.000013536 0.000022441 -0.000015650 0.000004614 -0.000006421 0.000004716 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:-.9927,1.6557,-.6366;-.8383,1.507,.3092;-.1047,1.7636,-1.0153;2.1061,1.1539,-.533;-2.0202,-1.4041,1.4578;-1.9805,-1.3697,.4592;-1.6963,-1.0232,-1.1352;-1.627,-.047,-1.1303;-2.0132,-2.3299,1.7136;-.7901,-1.3061,-1.3661;1.7959,1.5034,-1.3906;2.3968,2.209,-1.646;1.0912,-1.3581,-1.5052;1.433,-1.1718,-.6168;1.3358,-.5623,-1.9974;-.3826,.5624,2.0439;-.6211,1.0068,2.8625;-.999,-.2163,1.9403;2.0102,.0185,.9247;1.2009,.2137,1.4543;2.6969,-.2467,1.5431; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF75 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9927,1.6557,-.6366;-.8383,1.507,.3092;-.1047,1.7636,-1.0153;2.1061,1.1539,-.533;-2.0202,-1.4041,1.4578;-1.9805,-1.3697,.4592;-1.6963,-1.0232,-1.1352;-1.6269,-.047,-1.1303;-2.0132,-2.3299,1.7136;-.7901,-1.3061,-1.3661;1.7959,1.5034,-1.3906;2.3968,2.209,-1.646;1.0912,-1.3581,-1.5052;1.433,-1.1718,-.6168;1.3358,-.5623,-1.9974;-.3826,.5624,2.0439;-.6211,1.0068,2.8625;-.999,-.2163,1.9403;2.0102,.0185,.9247;1.2009,.2137,1.4543;2.6969,-.2467,1.5431; Optimization 7H2O-solo/ CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF75/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 1 1 1 3 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 8 11 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9698 0.9714 1.8829 1.9547 0.9766 1.8502 0.9999 0.9606 1.639 1.6562 0.9787 0.977 1.8871 0.9614 0.9699 0.9672 0.9616 0.9986 1.7252 0.9867 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 11 6 6 9 6 6 8 1 3 3 4 10 10 14 17 17 18 4 4 20 1 1 1 4 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 19 9 18 18 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 104.5766 99.8279 107.8222 153.5035 107.3847 104.1403 127.9891 102.4706 109.0324 102.9596 158.0054 100.83 124.1282 107.2984 106.1749 105.4829 102.6482 107.1984 127.7363 111.9344 110.1242 129.7224 107.1677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 7 5 16 1 5 7 5 16 3 6 10 18 20 3 6 10 18 20 11 7 13 16 19 11 7 13 16 19 10 2 3 1 3 10 2 3 1 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.2359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.7471 163.4802 168.8338 168.8656 194.3522 176.4378 172.3727 182.3537 185.7786 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 2 2 8 8 2 3 19 19 11 11 9 9 18 18 6 6 9 9 6 10 6 6 8 8 17 17 18 18 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 11 11 11 11 8 8 11 11 19 19 7 7 7 7 16 16 16 16 8 8 13 13 13 13 19 19 19 19 4 12 4 12 7 7 3 12 20 21 8 10 8 10 17 20 17 20 1 1 14 15 14 15 4 21 4 21 11.6314 -106.0765 -89.6215 152.6707 -36.9213 71.9831 48.8918 -179.9713 -66.3758 158.1308 -173.3686 -66.7714 -37.0819 69.5153 148.7424 -62.2708 -87.4994 61.4873 55.771 -57.4081 -27.4598 -133.4774 76.3237 -29.6939 -108.9002 39.0876 112.134 -99.8781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00103 0.00124 0.00160 0.00206 0.00310 0.00389 0.00473 0.00492 0.00618 0.00697 0.00888 0.00974 0.01071 0.01239 0.01371 0.01441 0.01585 0.01650 0.01717 0.01769 0.01880 0.02065 0.02120 0.02210 0.02484 0.02526 0.02820 0.02950 0.03240 0.03945 0.05394 0.05494 0.06636 0.07021 0.07612 0.08113 0.08400 0.09892 0.11647 0.12897 0.33683 0.41166 0.42434 0.44983 0.46639 0.48580 0.49128 0.49969 0.50110 0.50263 0.51849 0.54214 0.54240 0.54294 0.54483 0.78452 Angle between quadratic step and forces= 69.43 degrees. 1 2 3 0.00203308 0.00001173 0.00000000 0.00000959 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.83261 1.83567 3.55819 3.69388 1.84549 3.49635 1.88961 1.81520 3.09722 3.12976 1.84945 1.84617 3.56617 1.81679 1.83287 1.82768 1.81712 1.88703 3.26024 1.86468 1.81683 1.82521 1.74233 1.88185 2.67914 1.87422 1.81759 2.23383 1.78845 1.90298 1.79698 2.75771 1.75982 2.16645 1.87271 1.85310 1.84102 1.79155 1.87097 2.22942 1.95362 1.92203 2.26408 1.87043 2.93627 2.92774 2.85327 2.94671 2.94726 3.39209 3.07942 3.00847 3.18267 3.24245 0.20301 -1.85138 -1.56419 2.66461 -0.64440 1.25634 0.85332 -3.14109 -1.15848 2.75990 -3.02585 -1.16538 -0.64720 1.21327 2.59605 -1.08683 -1.52715 1.07316 0.97339 -1.00196 -0.47926 -2.32962 1.33210 -0.51826 -1.90067 0.68221 1.95711 -1.74320 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00005 0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00343 -0.00033 -0.00003 0.00133 0.00011 0.00005 0.00045 0.00012 -0.00015 0.00004 -0.00090 0.00003 -0.00001 0.00006 0.00005 0.00006 0.00105 -0.00007 0.00000 -0.00026 0.00036 0.00126 -0.00086 -0.00034 -0.00088 -0.00240 0.00010 -0.00171 0.00010 -0.00348 0.00243 0.00195 -0.00005 0.00224 0.00003 -0.00009 -0.00020 -0.00084 0.00111 -0.00163 0.00138 0.00003 0.00031 0.00098 0.00182 0.00059 0.00041 0.00105 -0.00001 0.00095 -0.00038 0.00072 -0.00067 -0.00381 -0.00105 -0.00419 -0.00395 -0.00373 -0.00137 0.00231 0.00201 0.00260 0.00174 0.00157 -0.00226 -0.00243 -0.00131 -0.00161 -0.00472 -0.00502 0.00401 0.00579 0.00226 0.00145 0.00259 0.00178 -0.00026 0.00027 -0.00018 0.00036 0.00004 -0.00001 0.00343 -0.00033 -0.00003 0.00133 0.00011 0.00005 0.00045 0.00012 -0.00015 0.00004 -0.00090 0.00003 -0.00001 0.00006 0.00005 0.00006 0.00105 -0.00007 0.00000 -0.00026 0.00036 0.00126 -0.00086 -0.00035 -0.00088 -0.00240 0.00010 -0.00171 0.00010 -0.00349 0.00243 0.00195 -0.00006 0.00224 0.00003 -0.00009 -0.00020 -0.00084 0.00111 -0.00163 0.00138 0.00003 0.00032 0.00098 0.00182 0.00059 0.00041 0.00105 -0.00001 0.00095 -0.00038 0.00072 -0.00067 -0.00382 -0.00105 -0.00419 -0.00395 -0.00373 -0.00137 0.00231 0.00201 0.00260 0.00174 0.00157 -0.00226 -0.00243 -0.00132 -0.00161 -0.00472 -0.00502 0.00401 0.00579 0.00226 0.00146 0.00259 0.00178 -0.00026 0.00027 -0.00018 0.00036 1.83265 1.83565 3.56161 3.69354 1.84546 3.49768 1.88972 1.81525 3.09767 3.12988 1.84930 1.84621 3.56527 1.81682 1.83287 1.82774 1.81717 1.88709 3.26129 1.86461 1.81683 1.82494 1.74269 1.88311 2.67828 1.87387 1.81671 2.23143 1.78855 1.90127 1.79708 2.75423 1.76224 2.16840 1.87265 1.85534 1.84105 1.79146 1.87077 2.22858 1.95473 1.92040 2.26547 1.87046 2.93659 2.92872 2.85509 2.94729 2.94767 3.39313 3.07941 3.00942 3.18229 3.24317 0.20234 -1.85520 -1.56524 2.66041 -0.64835 1.25262 0.85196 -3.13878 -1.15647 2.76251 -3.02411 -1.16381 -0.64947 1.21084 2.59473 -1.08844 -1.53187 1.06814 0.97739 -0.99617 -0.47700 -2.32816 1.33469 -0.51648 -1.90093 0.68248 1.95693 -1.74285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000017 0.007570 0.002035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.622545e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.2048583067 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) -0.0185120244 0.000000 0.969775 0.000000 0.971393 1.535656 0.000000 3.140910 3.082789 2.343505 0.000000 3.847633 3.345222 4.451836 5.247173 0.000000 3.365911 3.098772 3.938226 4.904392 0.999940 0.000000 2.814337 3.037225 3.211482 4.422738 2.640746 1.656195 0.000000 1.882911 2.260349 2.368241 3.966682 2.948595 2.097817 0.978686 0.000000 4.738108 4.251415 5.276845 5.843993 0.960560 1.580040 3.150124 3.667168 0.000000 3.057044 3.274513 3.164713 3.890170 3.081691 2.180069 0.976951 1.530069 3.468160 0.000000 2.892781 3.135012 1.954715 0.976593 5.579313 5.092832 4.317882 3.766597 6.232039 3.818490 0.000000 3.579672 3.844671 2.618000 1.560894 6.495964 6.033196 5.240399 4.641806 7.164912 4.752970 0.961404 0.000000 3.765662 3.901764 3.378576 2.878396 4.296732 3.646109 2.831766 3.040991 4.576193 1.887138 2.949157 3.801144 0.000000 3.725549 3.632177 3.337636 2.422577 4.035206 3.584585 3.175447 3.300352 4.318355 2.349851 2.808337 3.663039 0.969915 0.000000 3.491894 3.785376 2.906726 2.383914 4.889721 4.205278 3.185772 3.129707 5.301976 2.339051 2.201536 2.988213 0.967165 1.512267 0.000000 2.958515 2.027149 3.298301 3.630965 2.625298 2.966018 3.787711 3.463428 3.336627 3.909603 4.174542 4.904233 4.296030 3.658296 4.533158 0.000000 3.578132 2.610922 3.984578 4.357644 3.121427 3.643029 4.610781 4.250300 3.793658 4.822784 4.917047 5.556936 5.253723 4.590413 5.469040 0.961580 0.000000 3.185089 2.378275 3.668115 4.199591 1.638978 2.118225 3.255116 3.138660 2.355200 3.487544 4.675837 5.502284 4.188504 3.656036 4.590873 0.998572 1.577851 0.000000 3.759775 3.272423 3.358838 1.850191 4.307263 4.250849 4.366558 4.178089 4.724955 3.852809 2.758826 3.399396 2.940065 2.031332 3.054646 2.697012 3.414079 3.184703 0.000000 3.356124 2.672552 3.194681 2.377633 3.604507 3.690302 4.077906 3.839916 4.106936 3.772050 3.179774 3.876030 3.352779 2.502620 3.540451 1.725243 2.435521 2.293617 0.986745 0.000000 4.688724 4.134765 4.293716 2.573154 4.857814 4.930947 5.203530 5.087527 5.153038 4.663146 3.532855 4.036177 3.620143 2.668030 3.806226 3.223173 3.784424 3.717399 0.961425 1.567817 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:-.1095,-.3107,2.0078;.2475,.5196,1.6562;-1.0378,-.3183,1.7219;-2.373,.6111,.035;2.8314,.1337,-.433;2.3377,-.7198,-.2666;1.2596,-1.9096,.1398;.8324,-1.5431,.9404;3.2949,.0388,-1.2691;.5325,-1.9171,-.5127;-2.6414,-.1223,.6214;-3.5112,.0935,.9693;-1.029,-1.4472,-1.4625;-.9773,-.4901,-1.6108;-1.752,-1.524,-.8247;1.02,1.8646,.3511;1.4102,2.662,.7207;1.7692,1.3025,.0046;-1.2065,1.4672,-1.1181;-.3898,1.7384,-.6353;-1.3817,2.1416,-1.7805; 1.4137712 0.9769004 0.8703905 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= 4.11D-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 -535.321325274706 -535.321325275 1 5.336086128375e+02 -2.052713840718e+03 5.905975563233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068000. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D+01 1.03D+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= 1.57D+00 2.06D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.58D-02 1.58D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.11D-05 8.82D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.16D-08 2.52D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.46D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.946 0.286 60.819 -1.383 -0.058 57.576 74.458 0.969 71.845 -2.084 -0.644 69.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1721.500S Mon Apr 24 11:43:59 2023 -19.15633 -19.14921 -19.14792 -19.12441 -19.11896 -19.10790 -19.09919 -1.05035 -1.03770 -1.03230 -1.01343 -1.00877 -0.99949 -0.98290 -0.57707 -0.56696 -0.56101 -0.53606 -0.52581 -0.52042 -0.50577 -0.45355 -0.42871 -0.42504 -0.40092 -0.39161 -0.38940 -0.36557 -0.35286 -0.34680 -0.33907 -0.32534 -0.31298 -0.30611 -0.29421 -0.01347 0.01905 0.03152 0.04367 0.06680 0.08111 0.10087 0.10393 0.11407 0.11847 0.12889 0.14279 0.14893 0.16129 0.16601 0.16821 0.17797 0.18546 0.20132 0.20313 0.20746 0.21636 0.21905 0.22969 0.23909 0.24064 0.24843 0.25650 0.26077 0.26836 0.26954 0.27566 0.28558 0.30047 0.30090 0.30407 0.35342 0.36934 0.40989 0.42947 0.46031 0.46833 0.49190 0.50418 0.51600 0.52240 0.53522 0.55006 0.56087 0.56822 0.57909 0.60328 0.61602 0.62638 0.64538 0.65979 0.89787 0.92617 0.93257 0.94405 0.96587 0.97614 0.99191 0.99361 1.00191 1.01442 1.02236 1.03500 1.03814 1.04807 1.05707 1.06375 1.06938 1.07890 1.08835 1.09895 1.13093 1.19038 1.25130 1.26032 1.26903 1.27319 1.28293 1.29053 1.32066 1.33249 1.33802 1.36578 1.38310 1.39176 1.42151 1.42237 1.43806 1.44671 1.48280 1.50633 1.55603 1.56878 1.58375 1.59442 1.60425 1.63469 1.65482 1.66538 1.67835 1.71053 1.72700 1.77032 1.78449 1.79830 1.82000 1.84677 2.00266 2.01312 2.02722 2.03280 2.07368 2.16442 2.17363 2.23867 2.26718 2.29046 2.30458 2.31560 2.31711 2.41667 2.44874 2.45499 2.48966 2.49586 2.57331 2.61099 2.63362 2.66170 2.67642 2.73540 2.74953 2.77557 2.79700 2.82069 3.05680 3.06319 3.08296 3.10807 3.11636 3.11826 3.13452 3.13676 3.13968 3.14965 3.15779 3.17480 3.18977 3.23001 3.28199 3.29422 3.30360 3.31493 3.35513 3.36932 3.38561 3.66144 3.67476 3.69567 3.70092 3.70985 3.73087 3.77547 3.87277 3.89122 3.90079 3.90821 3.91475 3.93389 3.94374 4.95967 4.97400 4.97812 4.99368 5.00795 5.03454 5.07564 5.35599 5.35974 5.39062 5.40061 5.43212 5.44730 5.51004 5.62954 5.63433 5.64445 5.65428 5.67534 5.69172 5.72136 49.86119 49.87766 49.89048 49.90985 49.91617 49.92884 49.96349 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 -0.641488 0.314083 0.353769 0.358079 -0.714532 0.427320 -0.705208 0.347312 0.280350 0.382187 -0.693330 0.308705 -0.585613 0.314877 0.290978 -0.744937 0.300103 0.430740 -0.732102 0.400532 0.308175 -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 0.026364 -0.006862 0.024291 -0.026546 0.020243 -0.014094 -0.023395 0.00000 -8.94327802e-01 2.32573761e+00 -7.88279105e-01 6.59458585e+01 2.85756703e-01 6.08187994e+01 -1.38259105e+00 -5.83874106e-02 5.75764038e+01 -5.5929 -4.8448 -3.4687 -0.0011 -0.0010 -0.0008 56.9768 61.9340 76.2729 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 56.9758 61.9330 76.2723 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-0.250090 -0.575854 20 0.485959e+00 -0.313400 -0.721631 21 0.423976e+00 -0.372658 -0.858077 22 0.363869e+00 -0.439054 -1.010960 23 0.354622e+00 -0.450234 -1.036702 24 0.322637e+00 -0.491286 -1.131227 25 0.314420e+00 -0.502490 -1.157025 26 0.301873e+00 -0.520176 -1.197749 27 0.276830e+00 -0.557787 -1.284352 28 0.239968e+00 -0.619846 -1.427249 0.678001e+06 5.831230 13.426904 1 0.415994e+01 0.619088 1.425502 2 0.387082e+01 0.587802 1.353465 3 0.324751e+01 0.511550 1.177888 4 0.321444e+01 0.507105 1.167654 5 0.275618e+01 0.440308 1.013847 6 0.247942e+01 0.394350 0.908023 7 0.193422e+01 0.286507 0.659706 8 0.191428e+01 0.282005 0.649339 9 0.168065e+01 0.225477 0.519180 10 0.160837e+01 0.206387 0.475223 11 0.154700e+01 0.189490 0.436317 12 0.149273e+01 0.173981 0.400605 13 0.146617e+01 0.166184 0.382652 14 0.145268e+01 0.162171 0.373412 15 0.140922e+01 0.148978 0.343034 16 0.133261e+01 0.124702 0.287138 17 0.131357e+01 0.118454 0.272751 18 0.129332e+01 0.111704 0.257209 19 0.125239e+01 0.097741 0.225057 20 0.119725e+01 0.078185 0.180027 21 0.115556e+01 0.062792 0.144583 22 0.111839e+01 0.048592 0.111886 23 0.111299e+01 0.046491 0.107050 24 0.109506e+01 0.039437 0.090808 25 0.109064e+01 0.037683 0.086768 26 0.108406e+01 0.035054 0.080714 27 0.107152e+01 0.030000 0.069078 28 0.105460e+01 0.023089 0.053165 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.791583e+06 5.898496 13.581789 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2732 5.9114 -2.0036 6.6428 -36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250 7.0178 -0.6052 -6.4125 1.5543 -6.0871 -2.4250 -38.8525 47.1681 -20.1362 -3.6197 16.3045 -5.1846 5.0012 19.6365 1.3326 12.4759 -711.8633 -479.3681 -427.5108 -10.8839 -106.9221 44.8299 -11.2228 -16.2544 -24.8641 -222.2252 -163.8429 -138.1183 0.3648 15.1554 -18.1138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3213253 2.194E-9 1.824E-5 0.1763264 0.1931457 -535.1281796 -535.1272354 -535.187339 -1.4341572,-1.2004821,2.6346393,5.1865647,-1.7390844,-3.8729711 C01 [X(H14O7)] 1.8650348 0.4766511 1.767685 -0.6411666 -0.0547023 0.0718952 -0.0294967 -0.8736513 0.0118798 0.0890061 -0.0051118 -0.6636516 0.2396318 -0.0160783 -0.0333861 -0.0254735 0.3622506 -0.0810111 -0.0011916 -0.0838007 0.4628765 0.5128437 -0.0068784 -0.0884577 -0.0108617 0.3203923 -0.0178935 -0.125214 -0.0274758 0.29848 0.2433878 -0.0215802 -0.0192965 -0.0277126 0.4111445 -0.1990842 -0.035871 -0.2022509 0.5600563 -0.7839495 -0.1985209 0.0251986 -0.1939469 -0.6230888 0.0140482 0.0665672 0.0969798 -1.0247282 0.3284731 0.0421355 -0.1139228 0.0356561 0.2593865 -0.1746291 -0.1561624 -0.1927498 1.0431281 -0.7466617 -0.004381 0.0580129 -0.0005053 -0.7718689 0.0112711 0.0413988 0.0152762 -0.9602178 0.3028087 0.0550765 0.0485852 0.0982778 0.6360653 0.0604777 0.0598096 0.0804959 0.311719 0.3361499 0.0100505 -0.0249006 0.0006059 0.176864 0.0076839 -0.0309151 -0.0579411 0.2859611 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-0.2505883 0.0451616 0.3252538 0.3027639 0.0084803 0.0033039 0.0157477 0.3238553 0.0207301 -0.0477378 0.0301895 0.1919253 62.1424261|3.5243177|59.988826|-2.1117138|-1.1526183|62.2098097 0.000002764 -0.000011836 -0.000006907 0.000012154 0.000012772 0.000022649 0.000014561 0.000002782 -0.000010203 0.000016562 0.000007929 -0.000007697 -0.000039857 -0.000003795 0.000030839 0.000028304 0.000011677 -0.000033005 0.000025444 0.000007191 -0.000023615 -0.000068679 -0.000004290 -0.000013224 0.000012780 -0.000011283 0.000004622 -0.000002129 -0.000014909 0.000021695 -0.000047723 0.000008340 0.000019998 0.000016149 0.000002084 -0.000005067 -0.000020689 -0.000009995 -0.000002625 0.000010697 -0.000005863 0.000006897 0.000013988 0.000009923 -0.000009257 0.000007134 -0.000002745 -0.000027389 -0.000004605 0.000005483 0.000014654 -0.000013353 -0.000006479 0.000007353 0.000018347 -0.000013008 0.000021168 0.000013501 0.000022457 -0.000015634 0.000004650 -0.000006435 0.000004746 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:-.9927,1.6557,-.6366;-.8383,1.507,.3092;-.1047,1.7636,-1.0153;2.1061,1.1539,-.533;-2.0202,-1.4041,1.4578;-1.9805,-1.3697,.4592;-1.6963,-1.0232,-1.1352;-1.627,-.047,-1.1303;-2.0132,-2.3299,1.7136;-.7901,-1.3061,-1.3661;1.7959,1.5034,-1.3906;2.3968,2.209,-1.646;1.0912,-1.3581,-1.5052;1.433,-1.1718,-.6168;1.3358,-.5623,-1.9974;-.3826,.5624,2.0439;-.6211,1.0068,2.8625;-.999,-.2163,1.9403;2.0102,.0185,.9247;1.2009,.2137,1.4543;2.6969,-.2467,1.5431; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9927,1.6557,-.6366;-.8383,1.507,.3092;-.1047,1.7636,-1.0153;2.1061,1.1539,-.533;-2.0202,-1.4041,1.4578;-1.9805,-1.3697,.4592;-1.6963,-1.0232,-1.1352;-1.6269,-.047,-1.1303;-2.0132,-2.3299,1.7136;-.7901,-1.3061,-1.3661;1.7959,1.5034,-1.3906;2.3968,2.209,-1.646;1.0912,-1.3581,-1.5052;1.433,-1.1718,-.6168;1.3358,-.5623,-1.9974;-.3826,.5624,2.0439;-.6211,1.0068,2.8625;-.999,-.2163,1.9403;2.0102,.0185,.9247;1.2009,.2137,1.4543;2.6969,-.2467,1.5431; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.2048583067 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) -0.0185120244 0.000000 0.969775 0.000000 0.971393 1.535656 0.000000 3.140910 3.082789 2.343505 0.000000 3.847633 3.345222 4.451836 5.247173 0.000000 3.365911 3.098772 3.938226 4.904392 0.999940 0.000000 2.814337 3.037225 3.211482 4.422738 2.640746 1.656195 0.000000 1.882911 2.260349 2.368241 3.966682 2.948595 2.097817 0.978686 0.000000 4.738108 4.251415 5.276845 5.843993 0.960560 1.580040 3.150124 3.667168 0.000000 3.057044 3.274513 3.164713 3.890170 3.081691 2.180069 0.976951 1.530069 3.468160 0.000000 2.892781 3.135012 1.954715 0.976593 5.579313 5.092832 4.317882 3.766597 6.232039 3.818490 0.000000 3.579672 3.844671 2.618000 1.560894 6.495964 6.033196 5.240399 4.641806 7.164912 4.752970 0.961404 0.000000 3.765662 3.901764 3.378576 2.878396 4.296732 3.646109 2.831766 3.040991 4.576193 1.887138 2.949157 3.801144 0.000000 3.725549 3.632177 3.337636 2.422577 4.035206 3.584585 3.175447 3.300352 4.318355 2.349851 2.808337 3.663039 0.969915 0.000000 3.491894 3.785376 2.906726 2.383914 4.889721 4.205278 3.185772 3.129707 5.301976 2.339051 2.201536 2.988213 0.967165 1.512267 0.000000 2.958515 2.027149 3.298301 3.630965 2.625298 2.966018 3.787711 3.463428 3.336627 3.909603 4.174542 4.904233 4.296030 3.658296 4.533158 0.000000 3.578132 2.610922 3.984578 4.357644 3.121427 3.643029 4.610781 4.250300 3.793658 4.822784 4.917047 5.556936 5.253723 4.590413 5.469040 0.961580 0.000000 3.185089 2.378275 3.668115 4.199591 1.638978 2.118225 3.255116 3.138660 2.355200 3.487544 4.675837 5.502284 4.188504 3.656036 4.590873 0.998572 1.577851 0.000000 3.759775 3.272423 3.358838 1.850191 4.307263 4.250849 4.366558 4.178089 4.724955 3.852809 2.758826 3.399396 2.940065 2.031332 3.054646 2.697012 3.414079 3.184703 0.000000 3.356124 2.672552 3.194681 2.377633 3.604507 3.690302 4.077906 3.839916 4.106936 3.772050 3.179774 3.876030 3.352779 2.502620 3.540451 1.725243 2.435521 2.293617 0.986745 0.000000 4.688724 4.134765 4.293716 2.573154 4.857814 4.930947 5.203530 5.087527 5.153038 4.663146 3.532855 4.036177 3.620143 2.668030 3.806226 3.223173 3.784424 3.717399 0.961425 1.567817 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:-.1095,-.3107,2.0078;.2475,.5196,1.6562;-1.0378,-.3183,1.7219;-2.373,.6111,.035;2.8314,.1337,-.433;2.3377,-.7198,-.2666;1.2596,-1.9096,.1398;.8324,-1.5431,.9404;3.2949,.0388,-1.2691;.5325,-1.9171,-.5127;-2.6414,-.1223,.6214;-3.5112,.0935,.9693;-1.029,-1.4472,-1.4625;-.9773,-.4901,-1.6108;-1.752,-1.524,-.8247;1.02,1.8646,.3511;1.4102,2.662,.7207;1.7692,1.3025,.0046;-1.2065,1.4672,-1.1181;-.3898,1.7384,-.6353;-1.3817,2.1416,-1.7805; 1.4137712 0.9769004 0.8703905 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= 4.11D-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 -535.321325274699 -535.321325275 1 5.336086113209e+02 -2.052713839841e+03 5.905975569629e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT32.100S Mon Apr 24 11:44:03 2023 -19.15632 -19.14921 -19.14792 -19.12441 -19.11896 -19.10790 -19.09919 -1.05035 -1.03770 -1.03230 -1.01343 -1.00877 -0.99949 -0.98290 -0.57707 -0.56696 -0.56101 -0.53606 -0.52581 -0.52042 -0.50577 -0.45355 -0.42871 -0.42504 -0.40092 -0.39161 -0.38940 -0.36557 -0.35286 -0.34680 -0.33907 -0.32534 -0.31298 -0.30611 -0.29421 -0.01347 0.01905 0.03152 0.04367 0.06680 0.08111 0.10087 0.10393 0.11407 0.11847 0.12889 0.14279 0.14893 0.16129 0.16601 0.16821 0.17797 0.18546 0.20132 0.20313 0.20746 0.21636 0.21905 0.22969 0.23909 0.24064 0.24843 0.25650 0.26077 0.26836 0.26954 0.27566 0.28558 0.30047 0.30090 0.30407 0.35342 0.36934 0.40989 0.42947 0.46031 0.46833 0.49190 0.50418 0.51600 0.52240 0.53522 0.55006 0.56087 0.56822 0.57909 0.60328 0.61602 0.62638 0.64538 0.65979 0.89787 0.92617 0.93257 0.94405 0.96587 0.97614 0.99191 0.99361 1.00191 1.01442 1.02236 1.03500 1.03814 1.04807 1.05707 1.06375 1.06938 1.07890 1.08835 1.09895 1.13093 1.19038 1.25130 1.26032 1.26903 1.27319 1.28293 1.29053 1.32066 1.33249 1.33802 1.36578 1.38310 1.39176 1.42151 1.42237 1.43806 1.44671 1.48280 1.50633 1.55603 1.56878 1.58375 1.59442 1.60425 1.63469 1.65482 1.66538 1.67835 1.71053 1.72700 1.77032 1.78449 1.79830 1.82000 1.84677 2.00266 2.01312 2.02722 2.03280 2.07368 2.16442 2.17363 2.23867 2.26718 2.29046 2.30458 2.31560 2.31711 2.41667 2.44874 2.45499 2.48966 2.49586 2.57331 2.61099 2.63362 2.66170 2.67642 2.73540 2.74953 2.77557 2.79700 2.82069 3.05680 3.06319 3.08296 3.10807 3.11636 3.11826 3.13452 3.13676 3.13968 3.14965 3.15779 3.17480 3.18977 3.23001 3.28199 3.29422 3.30360 3.31493 3.35513 3.36932 3.38561 3.66144 3.67476 3.69567 3.70092 3.70985 3.73087 3.77547 3.87277 3.89122 3.90079 3.90821 3.91475 3.93389 3.94374 4.95967 4.97400 4.97812 4.99368 5.00795 5.03454 5.07564 5.35599 5.35974 5.39062 5.40061 5.43212 5.44730 5.51004 5.62954 5.63433 5.64445 5.65428 5.67534 5.69172 5.72136 49.86119 49.87766 49.89048 49.90985 49.91617 49.92884 49.96349 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 -0.641488 0.314083 0.353769 0.358079 -0.714533 0.427320 -0.705207 0.347312 0.280350 0.382187 -0.693330 0.308705 -0.585613 0.314877 0.290978 -0.744937 0.300103 0.430740 -0.732101 0.400531 0.308175 -0.00000 -2.2732 5.9114 -2.0036 6.6428 -36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250 7.0178 -0.6052 -6.4126 1.5543 -6.0871 -2.4250 -38.8525 47.1680 -20.1362 -3.6197 16.3045 -5.1846 5.0012 19.6365 1.3326 12.4759 -711.8632 -479.3681 -427.5108 -10.8839 -106.9221 44.8299 -11.2228 -16.2544 -24.8641 -222.2252 -163.8429 -138.1183 0.3648 15.1554 -18.1138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3213253 RMSD=3.012e-09 Dipole=1.8650351,0.4766514,1.7676848 Quadrupole=-1.4341545,-1.2004817,2.6346362,5.1865675,-1.7390826,-3.8729714 PG=C01 [X(H14O7)] 0 -0.9927475723 1.655729777 -0.6365896484 0 -0.8383250229 1.5070347414 0.3091946427 0 -0.1047418936 1.7635555124 -1.0153026357 0 2.1060867333 1.15391553 -0.5330269239 0 -2.020215869 -1.4040519134 1.4577662078 0 -1.980492085 -1.3696542838 0.4592074696 0 -1.6962728499 -1.0232464866 -1.1352214565 0 -1.6269502463 -0.0470314449 -1.130293381 0 -2.0131539605 -2.329902111 1.713553755 0 -0.7900997065 -1.3060793907 -1.3660667539 0 1.7958836347 1.5033605569 -1.390579113 0 2.3968093627 2.2090299931 -1.6459531621 0 1.0911866334 -1.3580727903 -1.5051664798 0 1.4330491687 -1.1717843206 -0.6168181927 0 1.335773546 -0.56227165 -1.9973916625 0 -0.3825701554 0.5623545787 2.0438996146 0 -0.6211092476 1.0068469126 2.8625339915 0 -0.9990479557 -0.2163353435 1.9402542127 0 2.0102387134 0.0185481944 0.9246973672 0 1.2008784669 0.2136653541 1.4543493048 0 2.6969489186 -0.2467130114 1.5430853558 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9927,1.6557,-.6366;-.8383,1.507,.3092;-.1047,1.7636,-1.0153;2.1061,1.1539,-.533;-2.0202,-1.4041,1.4578;-1.9805,-1.3697,.4592;-1.6963,-1.0232,-1.1352;-1.6269,-.047,-1.1303;-2.0132,-2.3299,1.7136;-.7901,-1.3061,-1.3661;1.7959,1.5034,-1.3906;2.3968,2.209,-1.646;1.0912,-1.3581,-1.5052;1.433,-1.1718,-.6168;1.3358,-.5623,-1.9974;-.3826,.5624,2.0439;-.6211,1.0068,2.8625;-.999,-.2163,1.9403;2.0102,.0185,.9247;1.2009,.2137,1.4543;2.6969,-.2467,1.5431; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.2048583067 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) -0.0185120244 0.000000 0.969775 0.000000 0.971393 1.535656 0.000000 3.140910 3.082789 2.343505 0.000000 3.847633 3.345222 4.451836 5.247173 0.000000 3.365911 3.098772 3.938226 4.904392 0.999940 0.000000 2.814337 3.037225 3.211482 4.422738 2.640746 1.656195 0.000000 1.882911 2.260349 2.368241 3.966682 2.948595 2.097817 0.978686 0.000000 4.738108 4.251415 5.276845 5.843993 0.960560 1.580040 3.150124 3.667168 0.000000 3.057044 3.274513 3.164713 3.890170 3.081691 2.180069 0.976951 1.530069 3.468160 0.000000 2.892781 3.135012 1.954715 0.976593 5.579313 5.092832 4.317882 3.766597 6.232039 3.818490 0.000000 3.579672 3.844671 2.618000 1.560894 6.495964 6.033196 5.240399 4.641806 7.164912 4.752970 0.961404 0.000000 3.765662 3.901764 3.378576 2.878396 4.296732 3.646109 2.831766 3.040991 4.576193 1.887138 2.949157 3.801144 0.000000 3.725549 3.632177 3.337636 2.422577 4.035206 3.584585 3.175447 3.300352 4.318355 2.349851 2.808337 3.663039 0.969915 0.000000 3.491894 3.785376 2.906726 2.383914 4.889721 4.205278 3.185772 3.129707 5.301976 2.339051 2.201536 2.988213 0.967165 1.512267 0.000000 2.958515 2.027149 3.298301 3.630965 2.625298 2.966018 3.787711 3.463428 3.336627 3.909603 4.174542 4.904233 4.296030 3.658296 4.533158 0.000000 3.578132 2.610922 3.984578 4.357644 3.121427 3.643029 4.610781 4.250300 3.793658 4.822784 4.917047 5.556936 5.253723 4.590413 5.469040 0.961580 0.000000 3.185089 2.378275 3.668115 4.199591 1.638978 2.118225 3.255116 3.138660 2.355200 3.487544 4.675837 5.502284 4.188504 3.656036 4.590873 0.998572 1.577851 0.000000 3.759775 3.272423 3.358838 1.850191 4.307263 4.250849 4.366558 4.178089 4.724955 3.852809 2.758826 3.399396 2.940065 2.031332 3.054646 2.697012 3.414079 3.184703 0.000000 3.356124 2.672552 3.194681 2.377633 3.604507 3.690302 4.077906 3.839916 4.106936 3.772050 3.179774 3.876030 3.352779 2.502620 3.540451 1.725243 2.435521 2.293617 0.986745 0.000000 4.688724 4.134765 4.293716 2.573154 4.857814 4.930947 5.203530 5.087527 5.153038 4.663146 3.532855 4.036177 3.620143 2.668030 3.806226 3.223173 3.784424 3.717399 0.961425 1.567817 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:-.1095,-.3107,2.0078;.2475,.5196,1.6562;-1.0378,-.3183,1.7219;-2.373,.6111,.035;2.8314,.1337,-.433;2.3377,-.7198,-.2666;1.2596,-1.9096,.1398;.8324,-1.5431,.9404;3.2949,.0388,-1.2691;.5325,-1.9171,-.5127;-2.6414,-.1223,.6214;-3.5112,.0935,.9693;-1.029,-1.4472,-1.4625;-.9773,-.4901,-1.6108;-1.752,-1.524,-.8247;1.02,1.8646,.3511;1.4102,2.662,.7207;1.7692,1.3025,.0046;-1.2065,1.4672,-1.1181;-.3898,1.7384,-.6353;-1.3817,2.1416,-1.7805; 1.4137712 0.9769004 0.8703905 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= 4.11D-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 -535.321325274700 -535.321325275 1 5.336086113209e+02 -2.052713839841e+03 5.905975569629e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 6.9273 178.98 0.0141 0.000 34 36 0.10814 35 36 0.69201 -535.066752028 2 Singlet-A 7.1780 172.73 0.0236 0.000 33 36 0.11865 34 36 0.67993 35 36 -0.10136 3 Singlet-A 7.3472 168.75 0.0257 0.000 33 36 0.68294 34 36 -0.11249 4 Singlet-A 7.6957 161.11 0.0241 0.000 32 36 0.65318 32 37 0.17455 35 37 0.12540 5 Singlet-A 7.8389 158.16 0.0066 0.000 32 36 -0.11649 34 37 0.11681 35 37 0.66677 6 Singlet-A 7.8723 157.49 0.0427 0.000 29 36 -0.10388 31 36 0.64073 31 37 -0.20874 7 Singlet-A 8.0349 154.31 0.0567 0.000 29 36 -0.24594 30 36 0.61891 30 37 0.11705 8 Singlet-A 8.0945 153.17 0.0156 0.000 34 37 0.59466 35 38 0.28859 35 39 -0.15447 9 Singlet-A 8.1327 152.45 0.0572 0.000 29 36 0.61791 29 38 0.12714 30 36 0.22465 30 37 0.10589 31 36 0.12618 10 Singlet-A 8.1948 151.30 0.0090 0.000 33 37 -0.13027 34 37 -0.32581 35 38 0.56766 35 39 -0.14288 11 Singlet-A 8.3216 148.99 0.0078 0.000 33 37 0.60967 34 38 0.20823 35 38 0.18870 35 39 0.10465 12 Singlet-A 8.3854 147.86 0.0074 0.000 32 37 0.11802 32 39 0.10985 33 37 -0.26236 34 38 0.26752 35 38 0.15339 35 39 0.51211 13 Singlet-A 8.5032 145.81 0.0250 0.000 32 36 -0.18543 32 37 0.49447 32 38 -0.24335 32 39 0.21095 32 40 0.10120 35 39 -0.28634 14 Singlet-A 8.5208 145.51 0.0112 0.000 33 37 -0.10148 33 38 0.16478 34 38 0.58675 35 38 -0.11253 35 39 -0.25335 15 Singlet-A 8.6424 143.46 0.0105 0.000 28 36 -0.21793 31 37 -0.10280 32 37 0.12397 33 38 0.58845 33 39 -0.10702 34 38 -0.13755 34 39 0.10918 35 39 0.10516 16 Singlet-A 8.7164 142.24 0.0348 0.000 28 36 0.38031 31 36 0.14102 31 37 0.34893 31 38 0.12431 33 38 0.28230 34 39 -0.25668 17 Singlet-A 8.7546 141.62 0.0045 0.000 28 36 -0.13811 30 37 -0.14031 31 36 0.17610 31 37 0.39369 31 38 0.20817 32 37 0.11179 32 39 -0.10126 34 39 0.41595 18 Singlet-A 8.8150 140.65 0.0130 0.000 28 36 0.45593 30 36 0.14084 30 37 -0.12201 31 37 -0.19748 32 37 0.18946 32 39 -0.21715 33 39 -0.14074 34 39 0.25040 19 Singlet-A 8.8599 139.94 0.0445 0.000 28 36 0.16865 30 37 0.13620 32 37 -0.16187 32 39 0.23606 33 38 0.11006 33 39 0.31154 33 40 -0.10149 34 39 0.34320 34 40 -0.13191 35 40 0.27294 20 Singlet-A 8.9325 138.80 0.0318 0.000 30 37 -0.28102 32 37 0.12413 32 38 0.13338 32 39 -0.25154 33 39 0.44743 33 40 -0.13574 34 39 -0.17047 35 40 0.13198 PT1662.900S Mon Apr 24 11:47:32 2023 -19.15632 -19.14921 -19.14792 -19.12441 -19.11896 -19.10790 -19.09919 -1.05035 -1.03770 -1.03230 -1.01343 -1.00877 -0.99949 -0.98290 -0.57707 -0.56696 -0.56101 -0.53606 -0.52581 -0.52042 -0.50577 -0.45355 -0.42871 -0.42504 -0.40092 -0.39161 -0.38940 -0.36557 -0.35286 -0.34680 -0.33907 -0.32534 -0.31298 -0.30611 -0.29421 -0.01347 0.01905 0.03152 0.04367 0.06680 0.08111 0.10087 0.10393 0.11407 0.11847 0.12889 0.14279 0.14893 0.16129 0.16601 0.16821 0.17797 0.18546 0.20132 0.20313 0.20746 0.21636 0.21905 0.22969 0.23909 0.24064 0.24843 0.25650 0.26077 0.26836 0.26954 0.27566 0.28558 0.30047 0.30090 0.30407 0.35342 0.36934 0.40989 0.42947 0.46031 0.46833 0.49190 0.50418 0.51600 0.52240 0.53522 0.55006 0.56087 0.56822 0.57909 0.60328 0.61602 0.62638 0.64538 0.65979 0.89787 0.92617 0.93257 0.94405 0.96587 0.97614 0.99191 0.99361 1.00191 1.01442 1.02236 1.03500 1.03814 1.04807 1.05707 1.06375 1.06938 1.07890 1.08835 1.09895 1.13093 1.19038 1.25130 1.26032 1.26903 1.27319 1.28293 1.29053 1.32066 1.33249 1.33802 1.36578 1.38310 1.39176 1.42151 1.42237 1.43806 1.44671 1.48280 1.50633 1.55603 1.56878 1.58375 1.59442 1.60425 1.63469 1.65482 1.66538 1.67835 1.71053 1.72700 1.77032 1.78449 1.79830 1.82000 1.84677 2.00266 2.01312 2.02722 2.03280 2.07368 2.16442 2.17363 2.23867 2.26718 2.29046 2.30458 2.31560 2.31711 2.41667 2.44874 2.45499 2.48966 2.49586 2.57331 2.61099 2.63362 2.66170 2.67642 2.73540 2.74953 2.77557 2.79700 2.82069 3.05680 3.06319 3.08296 3.10807 3.11636 3.11826 3.13452 3.13676 3.13968 3.14965 3.15779 3.17480 3.18977 3.23001 3.28199 3.29422 3.30360 3.31493 3.35513 3.36932 3.38561 3.66144 3.67476 3.69567 3.70092 3.70985 3.73087 3.77547 3.87277 3.89122 3.90079 3.90821 3.91475 3.93389 3.94374 4.95967 4.97400 4.97812 4.99368 5.00795 5.03454 5.07564 5.35599 5.35974 5.39062 5.40061 5.43212 5.44730 5.51004 5.62954 5.63433 5.64445 5.65428 5.67534 5.69172 5.72136 49.86119 49.87766 49.89048 49.90985 49.91617 49.92884 49.96349 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 -0.641488 0.314083 0.353769 0.358079 -0.714533 0.427320 -0.705207 0.347312 0.280350 0.382187 -0.693330 0.308705 -0.585613 0.314877 0.290978 -0.744937 0.300103 0.430740 -0.732101 0.400531 0.308175 -0.00000 -2.2732 5.9114 -2.0036 6.6428 -36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250 7.0178 -0.6052 -6.4126 1.5543 -6.0871 -2.4250 -38.8525 47.1680 -20.1362 -3.6197 16.3045 -5.1846 5.0012 19.6365 1.3326 12.4759 -711.8632 -479.3681 -427.5108 -10.8839 -106.9221 44.8299 -11.2228 -16.2544 -24.8641 -222.2252 -163.8429 -138.1183 0.3648 15.1554 -18.1138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3213253 RMSD=3.012e-09 PG=C01 [X(H14O7)] 0 -0.9927475723 1.655729777 -0.6365896484 0 -0.8383250229 1.5070347414 0.3091946427 0 -0.1047418936 1.7635555124 -1.0153026357 0 2.1060867333 1.15391553 -0.5330269239 0 -2.020215869 -1.4040519134 1.4577662078 0 -1.980492085 -1.3696542838 0.4592074696 0 -1.6962728499 -1.0232464866 -1.1352214565 0 -1.6269502463 -0.0470314449 -1.130293381 0 -2.0131539605 -2.329902111 1.713553755 0 -0.7900997065 -1.3060793907 -1.3660667539 0 1.7958836347 1.5033605569 -1.390579113 0 2.3968093627 2.2090299931 -1.6459531621 0 1.0911866334 -1.3580727903 -1.5051664798 0 1.4330491687 -1.1717843206 -0.6168181927 0 1.335773546 -0.56227165 -1.9973916625 0 -0.3825701554 0.5623545787 2.0438996146 0 -0.6211092476 1.0068469126 2.8625339915 0 -0.9990479557 -0.2163353435 1.9402542127 0 2.0102387134 0.0185481944 0.9246973672 0 1.2008784669 0.2136653541 1.4543493048 0 2.6969489186 -0.2467130114 1.5430853558 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9927,1.6557,-.6366;-.8383,1.507,.3092;-.1047,1.7636,-1.0153;2.1061,1.1539,-.533;-2.0202,-1.4041,1.4578;-1.9805,-1.3697,.4592;-1.6963,-1.0232,-1.1352;-1.6269,-.047,-1.1303;-2.0132,-2.3299,1.7136;-.7901,-1.3061,-1.3661;1.7959,1.5034,-1.3906;2.3968,2.209,-1.646;1.0912,-1.3581,-1.5052;1.433,-1.1718,-.6168;1.3358,-.5623,-1.9974;-.3826,.5624,2.0439;-.6211,1.0068,2.8625;-.999,-.2163,1.9403;2.0102,.0185,.9247;1.2009,.2137,1.4543;2.6969,-.2467,1.5431; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 393.2048583067 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) -0.0185120244 0.000000 0.969775 0.000000 0.971393 1.535656 0.000000 3.140910 3.082789 2.343505 0.000000 3.847633 3.345222 4.451836 5.247173 0.000000 3.365911 3.098772 3.938226 4.904392 0.999940 0.000000 2.814337 3.037225 3.211482 4.422738 2.640746 1.656195 0.000000 1.882911 2.260349 2.368241 3.966682 2.948595 2.097817 0.978686 0.000000 4.738108 4.251415 5.276845 5.843993 0.960560 1.580040 3.150124 3.667168 0.000000 3.057044 3.274513 3.164713 3.890170 3.081691 2.180069 0.976951 1.530069 3.468160 0.000000 2.892781 3.135012 1.954715 0.976593 5.579313 5.092832 4.317882 3.766597 6.232039 3.818490 0.000000 3.579672 3.844671 2.618000 1.560894 6.495964 6.033196 5.240399 4.641806 7.164912 4.752970 0.961404 0.000000 3.765662 3.901764 3.378576 2.878396 4.296732 3.646109 2.831766 3.040991 4.576193 1.887138 2.949157 3.801144 0.000000 3.725549 3.632177 3.337636 2.422577 4.035206 3.584585 3.175447 3.300352 4.318355 2.349851 2.808337 3.663039 0.969915 0.000000 3.491894 3.785376 2.906726 2.383914 4.889721 4.205278 3.185772 3.129707 5.301976 2.339051 2.201536 2.988213 0.967165 1.512267 0.000000 2.958515 2.027149 3.298301 3.630965 2.625298 2.966018 3.787711 3.463428 3.336627 3.909603 4.174542 4.904233 4.296030 3.658296 4.533158 0.000000 3.578132 2.610922 3.984578 4.357644 3.121427 3.643029 4.610781 4.250300 3.793658 4.822784 4.917047 5.556936 5.253723 4.590413 5.469040 0.961580 0.000000 3.185089 2.378275 3.668115 4.199591 1.638978 2.118225 3.255116 3.138660 2.355200 3.487544 4.675837 5.502284 4.188504 3.656036 4.590873 0.998572 1.577851 0.000000 3.759775 3.272423 3.358838 1.850191 4.307263 4.250849 4.366558 4.178089 4.724955 3.852809 2.758826 3.399396 2.940065 2.031332 3.054646 2.697012 3.414079 3.184703 0.000000 3.356124 2.672552 3.194681 2.377633 3.604507 3.690302 4.077906 3.839916 4.106936 3.772050 3.179774 3.876030 3.352779 2.502620 3.540451 1.725243 2.435521 2.293617 0.986745 0.000000 4.688724 4.134765 4.293716 2.573154 4.857814 4.930947 5.203530 5.087527 5.153038 4.663146 3.532855 4.036177 3.620143 2.668030 3.806226 3.223173 3.784424 3.717399 0.961425 1.567817 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:-.1095,-.3107,2.0078;.2475,.5196,1.6562;-1.0378,-.3183,1.7219;-2.373,.6111,.035;2.8314,.1337,-.433;2.3377,-.7198,-.2666;1.2596,-1.9096,.1398;.8324,-1.5431,.9404;3.2949,.0388,-1.2691;.5325,-1.9171,-.5127;-2.6414,-.1223,.6214;-3.5112,.0935,.9693;-1.029,-1.4472,-1.4625;-.9773,-.4901,-1.6108;-1.752,-1.524,-.8247;1.02,1.8646,.3511;1.4102,2.662,.7207;1.7692,1.3025,.0046;-1.2065,1.4672,-1.1181;-.3898,1.7384,-.6353;-1.3817,2.1416,-1.7805; 1.4137712 0.9769004 0.8703905 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= 2.53D-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 -535.326965928589 -535.343021160948 -0.016055232359 -535.343132415847 -0.000111254899 -535.343203914229 -0.000071498382 -535.343217986266 -0.000014072037 -535.343218185946 -0.000000199679 -535.343218219231 -0.000000033286 -535.343218224283 -0.000000005052 -535.343218224341 -0.000000000057 -535.343218224368 -0.000000000028 -535.343218224 10 5.335461325695e+02 -2.052798090527e+03 5.907223934509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT560.600S Mon Apr 24 11:48:43 2023 -19.15375 -19.14698 -19.14582 -19.12338 -19.11875 -19.10767 -19.09907 -1.04710 -1.03464 -1.02909 -1.01135 -1.00673 -0.99753 -0.98120 -0.57366 -0.56383 -0.55779 -0.53370 -0.52407 -0.51864 -0.50442 -0.45153 -0.42718 -0.42435 -0.40016 -0.39185 -0.38921 -0.36589 -0.35116 -0.34521 -0.33798 -0.32480 -0.31304 -0.30623 -0.29474 -0.01328 0.01865 0.03131 0.04314 0.06572 0.08068 0.10166 0.10498 0.11370 0.11737 0.12865 0.14170 0.14805 0.16027 0.16431 0.16648 0.17750 0.18443 0.19735 0.20020 0.20422 0.21315 0.21708 0.22682 0.23471 0.23784 0.24669 0.25432 0.25857 0.26365 0.26666 0.27283 0.27907 0.29504 0.29664 0.30098 0.34517 0.35252 0.38954 0.41637 0.42848 0.43846 0.46304 0.47514 0.49043 0.49488 0.50272 0.51843 0.51996 0.53635 0.54370 0.55185 0.55333 0.57836 0.58846 0.59843 0.60784 0.64093 0.65374 0.65716 0.66095 0.67408 0.69043 0.70702 0.72326 0.73169 0.75070 0.75887 0.78307 0.78897 0.79192 0.80984 0.81982 0.83293 0.83537 0.86378 0.86934 0.87566 0.88609 0.90092 0.90388 0.91313 0.92299 0.93048 0.93324 0.94187 0.95812 0.97111 0.98415 0.99312 1.00019 1.00865 1.01965 1.02423 1.03733 1.04383 1.05174 1.05656 1.06604 1.07696 1.08319 1.09305 1.10369 1.12324 1.13496 1.15913 1.17115 1.17508 1.18279 1.19341 1.20351 1.22480 1.23801 1.24924 1.25592 1.25918 1.27990 1.28508 1.31186 1.31535 1.33127 1.34308 1.36076 1.36703 1.38461 1.38926 1.40979 1.44298 1.46473 1.47779 1.48748 1.50031 1.50576 1.52426 1.53758 1.56647 1.57490 1.58616 1.62097 1.65774 1.67118 1.70117 1.71634 1.74950 1.77023 1.81690 1.82618 1.84854 1.89228 1.92016 1.93857 2.01067 2.02571 2.05974 2.07610 2.11838 2.16138 2.19246 2.21470 2.23249 2.30278 2.65362 2.66799 2.68791 2.69982 2.72936 2.75698 2.76772 2.78134 2.81750 2.87685 2.90189 2.93719 2.93954 2.96297 3.06886 3.10821 3.12522 3.15609 3.18751 3.20221 3.21312 3.23070 3.23844 3.25727 3.28914 3.29797 3.30814 3.32810 3.33698 3.35535 3.37077 3.37581 3.39410 3.40278 3.41340 3.42584 3.44238 3.44696 3.45778 3.46678 3.48422 3.48979 3.50356 3.52254 3.53154 3.55210 3.57221 3.58282 3.62262 3.77744 3.80071 3.82119 3.85372 3.90083 3.91468 3.97906 3.98252 3.99583 4.01687 4.03426 4.06858 4.10022 4.11223 4.12569 4.14295 4.16152 4.19215 4.22324 4.24340 4.29185 4.31682 4.33788 4.34377 4.36075 4.37123 4.38764 4.41505 4.60322 4.62332 4.63080 4.66030 4.69553 4.72106 4.75209 4.79789 4.81912 4.85061 4.86134 4.86899 4.87667 4.89347 5.03588 5.04625 5.05146 5.07994 5.09029 5.11757 5.13950 5.15715 5.16438 5.17140 5.18977 5.20777 5.21995 5.23227 5.24171 5.24988 5.26303 5.26910 5.28885 5.29570 5.30954 5.31899 5.32266 5.32830 5.36128 5.39433 5.41073 5.42158 5.44013 5.44833 5.45360 5.47286 5.48466 5.49284 5.50726 5.51372 5.53935 5.56435 5.59159 5.59693 5.60084 5.60239 5.61136 5.62752 5.65872 5.67335 5.71791 5.72522 5.74850 5.75872 5.76888 5.78782 5.79969 5.81707 5.83130 5.89590 6.89454 6.93442 6.94786 6.97821 6.98934 6.99346 7.00245 7.02935 7.05206 7.06116 7.07608 7.07779 7.09887 7.13630 14.33144 14.33926 14.34996 14.36243 14.37471 14.38357 14.38980 14.40238 14.40318 14.40558 14.41578 14.42135 14.43460 14.43996 14.44890 14.45849 14.46370 14.46544 14.47476 14.49110 14.50190 14.66005 14.66414 14.66795 14.67610 14.68235 14.69887 14.70718 15.02777 15.03943 15.04606 15.05875 15.10274 15.10897 15.11348 49.97823 49.99838 50.01346 50.02554 50.03811 50.07185 50.07897 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 -0.612756 0.296149 0.333081 0.352984 -0.725796 0.485509 -0.718032 0.334895 0.228730 0.370052 -0.622039 0.266115 -0.555830 0.295516 0.258033 -0.716793 0.248083 0.481780 -0.684067 0.427419 0.256965 -0.00000 -2.1142 5.5482 -1.8799 6.2279 -36.9642 -44.1486 -49.7010 1.6238 -5.7689 -2.3776 6.6404 -0.5440 -6.0964 1.6238 -5.7689 -2.3776 -36.5536 44.8125 -19.1976 -3.1904 15.2959 -4.4670 4.8351 18.2629 1.0960 12.2854 -711.7110 -476.0365 -420.4393 -8.6668 -104.7378 42.7028 -9.6013 -15.1098 -24.8639 -220.7930 -164.1481 -136.4597 -0.4703 15.6667 -17.4278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3432182 RMSD=1.517e-09 Dipole=1.7442107,0.444668,1.662441 Quadrupole=-1.4053272,-1.2114962,2.6168234,4.8698343,-1.674833,-3.7219511 PG=C01 [X(H14O7)] 0 -0.9927475723 1.655729777 -0.6365896484 0 -0.8383250229 1.5070347414 0.3091946427 0 -0.1047418936 1.7635555124 -1.0153026357 0 2.1060867333 1.15391553 -0.5330269239 0 -2.020215869 -1.4040519134 1.4577662078 0 -1.980492085 -1.3696542838 0.4592074696 0 -1.6962728499 -1.0232464866 -1.1352214565 0 -1.6269502463 -0.0470314449 -1.130293381 0 -2.0131539605 -2.329902111 1.713553755 0 -0.7900997065 -1.3060793907 -1.3660667539 0 1.7958836347 1.5033605569 -1.390579113 0 2.3968093627 2.2090299931 -1.6459531621 0 1.0911866334 -1.3580727903 -1.5051664798 0 1.4330491687 -1.1717843206 -0.6168181927 0 1.335773546 -0.56227165 -1.9973916625 0 -0.3825701554 0.5623545787 2.0438996146 0 -0.6211092476 1.0068469126 2.8625339915 0 -0.9990479557 -0.2163353435 1.9402542127 0 2.0102387134 0.0185481944 0.9246973672 0 1.2008784669 0.2136653541 1.4543493048 0 2.6969489186 -0.2467130114 1.5430853558