Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF106 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:-.9102,-.3629,-2.0871;-.1112,-.9163,-1.9985;-.6179,.5515,-1.9479;1.7164,1.2569,1.184;-.607,-.4677,2.012;-1.3029,-.4112,1.2839;-2.3365,-.2239,.1231;-1.8695,-.4259,-.7345;-1.0478,-.8114,2.7908;-2.5179,.7178,.0516;.9532,1.8133,1.3653;.3431,1.2089,1.8177;1.4385,-1.7745,-1.622;2.1879,-1.4025,-2.0884;1.6092,-1.6157,-.6739;-.4543,2.1828,-.9556;-.3282,3.0728,-1.2842;.0917,2.1064,-.1467;1.8004,-1.2214,1.0478;.905,-1.0884,1.4283;2.2113,-1.9171,1.5634; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071394/Gau-31016.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071394/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF106 #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/ CONF106 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 5 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 12 20 7 8 10 12 18 14 15 19 17 18 20 21 0.9759 0.97 1.6594 1.8111 1.9163 0.9617 1.0088 0.9586 1.9369 1.7356 1.5655 0.9973 0.9617 0.9706 1.7647 0.9578 0.9763 1.7766 0.9571 0.9789 0.9819 0.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 1 6 6 6 9 9 12 6 6 8 1 4 4 12 5 2 2 14 3 3 17 15 15 20 1 1 1 3 5 5 5 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 16 16 19 19 19 3 8 8 16 9 12 20 12 20 20 8 10 10 7 12 18 18 11 14 15 15 17 18 18 20 21 21 105.9556 112.1973 95.3362 154.4841 106.8155 102.5595 112.2254 128.1313 123.0654 81.2837 107.7116 107.2684 102.8682 164.5852 103.0862 108.7807 101.3011 153.3929 112.5926 105.9282 105.844 128.6872 114.146 106.4193 107.9048 113.9747 106.31 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 13 11 5 1 5 13 11 5 2 6 15 18 20 2 6 15 18 20 13 7 19 16 19 13 7 19 16 19 4 13 3 6 1 4 13 3 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2998 174.9108 173.3285 176.1594 179.5962 184.1182 179.2544 179.7804 167.1546 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 8 8 2 8 2 3 1 1 9 9 12 12 20 20 6 9 20 6 6 9 9 12 12 6 10 4 18 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 3 8 8 16 16 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 8 8 12 12 16 16 16 16 19 19 19 19 14 15 14 15 16 16 7 7 17 18 8 10 8 10 8 10 11 11 11 15 21 15 21 15 21 1 1 5 5 3 17 3 17 20 21 20 21 -47.7742 65.8152 -147.723 -34.1337 -106.5189 8.401 103.1696 -6.4821 -154.2941 66.6081 -145.5804 105.0663 78.1881 -31.1652 -6.3687 -115.7221 -72.4025 164.1156 38.5686 -5.4109 -132.6588 128.2952 1.0473 -103.7633 128.9888 -74.8764 38.2403 -47.4494 65.1025 43.0662 -106.7257 -64.2061 146.002 28.0211 145.835 146.7157 -95.4704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 388.3858397509 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= 3.62D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00186 0.00266 0.00375 0.00388 0.00440 0.00616 0.00730 0.00832 0.01420 0.01466 0.01802 0.01995 0.02168 0.02324 0.02627 0.02767 0.03310 0.03904 0.03984 0.04585 0.04719 0.05104 0.05185 0.05594 0.06269 0.06504 0.06931 0.07295 0.07771 0.08294 0.08995 0.09317 0.09794 0.10329 0.10943 0.11255 0.12120 0.13157 0.13530 0.14422 0.16238 0.19055 0.43661 0.46641 0.49774 0.50026 0.51690 0.52267 0.52637 0.53597 0.55105 0.55560 0.55821 0.55977 0.56083 0.62767 -6.21263795e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.84368 1.83247 3.39496 3.47457 3.85367 1.82873 1.90195 1.81697 3.73739 3.34897 3.05126 1.86327 1.83288 1.83773 3.33524 1.81589 1.84612 3.44681 1.81664 1.86090 1.86011 1.81764 1.84342 1.99327 1.61524 2.58337 1.86809 1.69339 1.97122 2.30164 2.19637 1.35556 1.91288 1.86670 1.76501 2.69393 1.78839 1.99363 1.81987 2.58703 2.15649 1.92483 1.86197 2.24688 1.90208 1.86212 1.94685 2.06720 1.85940 2.97008 3.09360 3.00261 2.92478 3.02130 3.06040 3.27371 3.08981 3.14379 2.85216 -1.03598 1.15595 -2.72921 -0.53727 -1.89613 0.12870 1.77988 -0.11190 -2.61767 1.36680 -2.33148 2.07785 1.56160 -0.31226 0.20731 -1.66655 -1.21249 2.96839 0.74280 -0.18950 -2.59926 2.24540 -0.16436 -1.76832 2.10511 -1.57428 0.39228 -0.82253 1.26021 0.44314 -2.10791 -1.45374 2.27839 0.57828 2.74242 2.94213 -1.17692 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00035 0.00031 -0.00057 -0.00000 -0.00001 -0.00000 -0.00045 -0.00027 -0.00003 0.00003 -0.00002 0.00001 -0.00005 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00026 0.00006 0.00006 0.00014 -0.00015 -0.00016 0.00009 -0.00008 0.00025 0.00004 0.00007 0.00001 -0.00025 0.00005 0.00014 -0.00026 0.00016 -0.00002 0.00011 -0.00021 0.00001 0.00027 -0.00017 0.00003 -0.00024 -0.00015 -0.00020 0.00023 -0.00012 -0.00002 0.00008 -0.00003 -0.00018 0.00005 0.00032 0.00018 0.00039 0.00025 -0.00027 -0.00023 0.00062 0.00064 -0.00030 -0.00015 -0.00026 -0.00037 -0.00017 -0.00027 -0.00025 -0.00036 -0.00010 -0.00017 0.00003 0.00035 0.00034 0.00045 0.00043 0.00028 0.00027 -0.00051 -0.00024 0.00018 -0.00007 0.00030 0.00039 0.00029 0.00038 -0.00037 -0.00022 -0.00064 -0.00049 -0.00002 -0.00001 0.00026 0.00020 -0.00011 -0.00001 -0.00004 -0.00001 -0.00025 -0.00003 0.00008 -0.00003 -0.00000 0.00001 0.00004 -0.00000 -0.00001 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00005 -0.00005 -0.00002 0.00006 0.00006 0.00004 -0.00009 -0.00009 0.00004 -0.00003 0.00005 -0.00006 -0.00022 -0.00000 -0.00009 -0.00006 0.00001 -0.00011 -0.00006 0.00002 0.00008 -0.00008 -0.00004 0.00011 -0.00010 0.00001 0.00013 0.00001 0.00003 0.00015 -0.00022 -0.00019 0.00001 0.00012 0.00011 -0.00014 0.00003 -0.00006 0.00003 -0.00005 0.00017 0.00011 0.00011 0.00004 -0.00019 -0.00010 -0.00001 0.00005 0.00004 0.00010 -0.00002 0.00004 0.00035 0.00025 0.00038 0.00006 0.00000 0.00014 0.00008 -0.00000 -0.00006 -0.00018 -0.00016 -0.00005 -0.00018 -0.00030 -0.00021 -0.00025 -0.00016 0.00023 0.00031 0.00002 0.00010 -0.00004 0.00000 -0.00009 0.00051 -0.00068 -0.00001 -0.00004 -0.00001 -0.00070 -0.00030 0.00004 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00013 -0.00001 0.00000 -0.00000 -0.00001 0.00007 -0.00000 -0.00006 0.00023 0.00012 0.00012 0.00018 -0.00024 -0.00025 0.00012 -0.00011 0.00030 -0.00002 -0.00015 0.00000 -0.00034 -0.00001 0.00014 -0.00037 0.00010 0.00001 0.00019 -0.00029 -0.00004 0.00038 -0.00027 0.00004 -0.00011 -0.00014 -0.00017 0.00038 -0.00033 -0.00022 0.00009 0.00009 -0.00007 -0.00009 0.00035 0.00012 0.00042 0.00020 -0.00011 -0.00011 0.00073 0.00069 -0.00050 -0.00025 -0.00027 -0.00032 -0.00013 -0.00017 -0.00027 -0.00032 0.00025 0.00009 0.00042 0.00041 0.00034 0.00059 0.00052 0.00028 0.00021 -0.00069 -0.00040 0.00013 -0.00025 -0.00000 0.00018 0.00005 0.00023 -0.00014 0.00009 -0.00062 -0.00039 1.84363 1.83248 3.39487 3.47508 3.85299 1.82872 1.90190 1.81696 3.73669 3.34867 3.05131 1.86327 1.83286 1.83775 3.33523 1.81589 1.84611 3.44667 1.81663 1.86090 1.86011 1.81763 1.84349 1.99327 1.61518 2.58360 1.86821 1.69352 1.97140 2.30141 2.19612 1.35569 1.91278 1.86700 1.76499 2.69378 1.78839 1.99329 1.81986 2.58717 2.15612 1.92493 1.86197 2.24707 1.90179 1.86209 1.94723 2.06693 1.85944 2.96997 3.09346 3.00244 2.92516 3.02097 3.06018 3.27380 3.08989 3.14372 2.85207 -1.03564 1.15608 -2.72879 -0.53707 -1.89624 0.12859 1.78061 -0.11121 -2.61816 1.36655 -2.33175 2.07753 1.56147 -0.31243 0.20703 -1.66687 -1.21224 2.96848 0.74322 -0.18908 -2.59892 2.24599 -0.16384 -1.76804 2.10531 -1.57498 0.39187 -0.82240 1.25996 0.44314 -2.10773 -1.45369 2.27862 0.57814 2.74251 2.94150 -1.17732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001219 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.092004e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 5 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 12 20 7 8 10 12 18 14 15 19 17 18 20 21 0.9756 0.9697 1.7965 1.8387 2.0393 0.9677 1.0065 0.9615 1.9777 1.7722 1.6147 0.986 0.9699 0.9725 1.7649 0.9609 0.9769 1.824 0.9613 0.9847 0.9843 0.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 1 6 6 6 9 9 12 6 6 8 1 4 4 12 5 2 2 14 3 3 17 15 15 20 1 1 1 3 5 5 5 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 16 16 19 19 19 3 8 8 16 9 12 20 12 20 20 8 10 10 7 12 18 18 11 14 15 15 17 18 18 20 21 21 105.6205 114.2059 92.5462 148.0161 107.0335 97.0242 112.9425 131.8744 125.8427 77.6681 109.6001 106.9539 101.1278 154.351 102.467 114.2268 104.2708 148.2259 123.5575 110.2848 106.6829 128.7365 108.9813 106.6919 111.5463 118.4418 106.5356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 5 13 11 5 1 5 13 11 2 6 15 18 20 2 6 15 18 13 7 19 16 19 13 7 19 16 4 13 3 6 1 4 13 3 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2503 172.0368 167.5775 173.1079 175.348 187.5699 177.0328 180.1258 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 8 8 2 8 2 3 1 1 9 9 12 12 20 20 6 9 20 6 6 9 9 12 12 6 10 4 18 4 4 12 12 2 2 14 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 3 3 8 8 16 16 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 8 8 12 12 16 16 16 16 19 19 19 14 15 14 15 16 16 7 7 17 18 8 10 8 10 8 10 11 11 11 15 21 15 21 15 21 1 1 5 5 3 17 3 17 20 21 20 -59.3575 66.2313 -156.3722 -30.7834 -108.6402 7.3741 101.9798 -6.4114 -149.9813 78.3118 -133.5839 119.0519 89.4731 -17.8912 11.8779 -95.4864 -69.4708 170.0763 42.5593 -10.8574 -148.9264 128.6519 -9.4171 -101.3173 120.6137 -90.1997 22.4757 -47.1275 72.2049 25.3901 -120.7744 -83.2933 130.5423 33.1331 157.1289 168.5716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0176180290 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:-.9101,-.3629,-2.0871;-.1112,-.9163,-1.9985;-.6179,.5515,-1.9479;1.7164,1.2569,1.184;-.607,-.4677,2.0121;-1.3029,-.4111,1.2839;-2.3365,-.2239,.1231;-1.8695,-.4259,-.7345;-1.0478,-.8114,2.7908;-2.5179,.7178,.0516;.9532,1.8133,1.3653;.3431,1.2089,1.8177;1.4385,-1.7745,-1.6219;2.1879,-1.4025,-2.0884;1.6092,-1.6157,-.6739;-.4544,2.1828,-.9556;-.3282,3.0728,-1.2842;.0917,2.1064,-.1467;1.8004,-1.2214,1.0478;.905,-1.0884,1.4283;2.2113,-1.9171,1.5634; 0.000000 0.975895 0.000000 0.970013 1.553622 0.000000 4.496896 4.265106 3.969250 0.000000 4.111648 4.065946 4.088995 3.009672 0.000000 3.394128 3.528425 3.440985 3.450864 1.008773 0.000000 2.634170 3.151649 2.800691 4.443411 2.572644 1.565499 0.000000 1.659420 2.220286 1.998498 4.401211 3.023086 2.096477 0.997254 0.000000 4.900392 4.881205 4.949490 3.807950 0.958588 1.579874 3.020322 3.640270 0.000000 2.885562 3.558821 2.763192 4.416086 2.983321 2.066248 0.961662 1.531821 3.464527 0.000000 4.486255 4.460796 3.877809 0.961712 2.838202 3.169337 4.063865 4.170187 3.595136 3.869645 0.000000 4.391835 4.391609 3.941449 1.513158 1.936902 2.370437 3.479190 3.752575 2.638820 3.397887 0.970601 0.000000 2.779431 1.811090 3.121788 4.140023 4.370130 4.221160 4.438539 3.680894 5.155774 4.966423 4.693749 4.683114 0.000000 3.267838 2.351684 3.422098 4.243051 5.049685 4.953895 5.172079 4.387364 5.884394 5.587457 4.877915 5.047795 0.957848 0.000000 3.148605 2.281161 3.358578 3.422753 3.666580 3.710008 4.259211 3.676984 4.439671 4.796273 4.043112 3.973579 0.976300 1.543134 0.000000 2.822829 3.287784 1.916328 3.185453 3.981870 3.530441 3.240094 2.976024 4.832483 2.723725 2.739387 3.045560 4.437001 4.595566 4.332005 0.000000 3.575918 4.058320 2.623203 3.683687 4.845410 4.436573 4.108770 3.862469 5.675420 3.482091 3.201255 3.680523 5.170253 5.196737 5.109621 0.957086 0.000000 3.296392 3.550640 2.483027 2.265370 3.431433 3.214042 3.376327 3.256469 4.294351 2.962722 1.764717 2.174305 4.364815 4.525130 4.054014 0.978941 1.550488 0.000000 4.232238 3.609406 4.238628 2.483504 2.700661 3.216021 4.354787 4.156618 3.364290 4.837430 3.166718 2.936474 2.750384 3.165278 1.776616 4.548233 5.330077 3.926987 0.000000 4.022341 3.578520 4.050613 2.493704 1.735588 2.313954 3.599765 3.579723 2.397204 4.107797 2.902783 2.396871 3.171691 3.756591 2.278869 4.269864 5.118031 3.653665 0.981944 0.000000 5.048263 4.368423 5.140787 3.234715 3.200810 3.833499 5.062010 4.914940 3.653916 5.620818 3.941835 3.650594 3.280843 3.687946 2.336400 5.500934 6.281484 4.858605 0.958441 1.552877 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:.8216,2.1474,.2372;-.1421,2.1985,.0926;1.1824,1.6804,-.5327;-.6448,-1.6607,-1.6524;-.233,-1.6738,1.3289;.4485,-.9623,1.5453;1.5434,.1331,1.7737;1.2293,.9721,1.3354;-.2817,-2.2523,2.0917;2.3075,-.1122,1.2438;.2445,-1.9679,-1.4533;.2093,-2.1389,-.4986;-1.9085,2.0318,-.2709;-2.1251,2.2862,-1.1685;-2.1058,1.0776,-.2093;1.9486,.1768,-1.4407;2.5019,.1679,-2.2216;1.3485,-.5927,-1.518;-2.3078,-.6833,-.0881;-1.6369,-1.0213,.5443;-3.161,-.9548,.254; 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0.000000 0.975632 0.000000 0.969704 1.549732 0.000000 4.322355 4.032350 3.873507 0.000000 4.300117 4.266878 4.300684 2.972142 0.000000 3.582081 3.730745 3.620829 3.312734 1.006466 0.000000 2.719084 3.263646 2.782691 4.163844 2.615018 1.614658 0.000000 1.796537 2.369964 2.079100 4.202581 3.082088 2.155792 0.986000 0.000000 5.085822 5.091762 5.149353 3.824763 0.961501 1.582532 3.094906 3.689902 0.000000 2.818141 3.462155 2.551972 3.966897 3.003988 2.112158 0.969918 1.510656 3.570453 0.000000 4.383089 4.307372 3.822067 0.967725 2.850849 3.077644 3.812867 4.026051 3.657040 3.454347 0.000000 4.443775 4.415095 4.029199 1.512793 1.977740 2.326213 3.336784 3.716001 2.715617 3.133347 0.972486 0.000000 2.802989 1.838663 3.159795 3.797726 4.471524 4.329118 4.504767 3.775241 5.284593 4.797377 4.445367 4.603415 0.000000 3.452763 2.501475 3.678787 4.108135 5.260669 5.179909 5.359233 4.624919 6.098846 5.555516 4.836463 5.145837 0.960930 0.000000 3.220417 2.362314 3.449953 3.085725 3.784185 3.830534 4.339382 3.786470 4.589739 4.642319 3.813030 3.905609 0.976926 1.554592 0.000000 2.907502 3.387107 2.039274 3.252901 4.036471 3.487289 2.898672 2.875202 4.849291 2.106631 2.734839 3.059345 4.566102 5.018318 4.477976 0.000000 3.672552 4.181378 2.745213 3.837131 4.878827 4.364562 3.733384 3.753741 5.658778 2.851665 3.243450 3.691569 5.354529 5.704776 5.300691 0.961326 0.000000 3.326069 3.570179 2.536673 2.335210 3.530256 3.211168 3.111679 3.185895 4.379791 2.444320 1.764933 2.215154 4.377981 4.801604 4.099077 0.984746 1.561307 0.000000 4.320929 3.716503 4.354615 2.187554 2.725746 3.230989 4.350816 4.196274 3.436377 4.632744 2.951402 2.815690 2.794017 3.262112 1.823971 4.645593 5.459672 3.967349 0.000000 4.182830 3.755360 4.246134 2.317503 1.772199 2.354619 3.651258 3.659789 2.461856 4.014915 2.799822 2.356908 3.250619 3.906275 2.369492 4.406081 5.268857 3.768184 0.984328 0.000000 5.204435 4.547269 5.294320 2.902144 3.253337 3.910424 5.161269 5.042000 3.773503 5.505370 3.686301 3.497717 3.392176 3.756822 2.433752 5.588980 6.387997 4.874885 0.961854 1.559805 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:.996,2.1318,.4313;.0473,2.2752,.2549;1.3535,1.7281,-.3746;-.8986,-1.1659,-1.6224;-.4059,-1.8548,1.2265;.3696,-1.2487,1.4369;1.6417,-.2608,1.5501;1.3497,.6713,1.4159;-.4536,-2.5063,1.9321;2.1822,-.4036,.7575;-.0424,-1.6156,-1.5909;-.0558,-2.0315,-.712;-1.7577,2.1999,-.0874;-2.1785,2.6548,-.8219;-2.0569,1.2707,-.1246;2.0942,.0655,-1.2944;2.7338,.0085,-2.0098;1.3458,-.5271,-1.536;-2.3634,-.5274,-.1284;-1.7815,-.9946,.5135;-3.2582,-.8399,.0355; 1.1543848 1.0875920 0.8448907 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= 4.62D-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 -7.81895872e-01 -1.21360202e+00 -5.19123255e-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 -0.002339441 -0.001368158 -0.000863201 0.001863668 -0.001127103 -0.000979882 0.001344574 0.002782117 0.000304570 0.003749671 -0.002440004 0.000023691 0.002961649 0.001783733 -0.000291472 -0.001585134 -0.000638252 0.000199896 -0.000397173 -0.001266241 0.000144616 -0.000708959 -0.000489086 -0.000547994 -0.001329520 -0.001168404 0.002730091 -0.001507204 0.002957624 -0.000586228 -0.001377287 0.002191265 -0.001856655 -0.001738984 -0.002582199 0.002271799 -0.003764479 -0.001047396 -0.001516080 0.003395469 0.000653553 -0.002086563 0.001574998 0.000434203 0.002627877 -0.003143766 -0.004161910 -0.002436522 0.000383627 0.003780097 -0.001368684 0.001977707 0.001210207 0.002852919 0.000524975 0.002463220 -0.002893787 -0.001796244 0.000283679 0.002160567 0.001911853 -0.002250945 0.002111042 0.004161910 0.001994067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320401088284 -535.320401731000 -0.000000642717 -535.320401734726 -0.000000003725 -535.320401737601 -0.000000002876 -535.320401738038 -0.000000000437 -535.320401738055 -0.000000000017 -535.320401738 6 5.336081359366e+02 -2.043454529279e+03 5.859860697189e+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) PT4983.100S Mon Apr 24 13:08:00 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 -0.728971 0.434179 0.345501 0.281956 -0.821736 0.474870 -0.638738 0.396003 0.307328 0.258458 -0.593430 0.335554 -0.674910 0.261243 0.400118 -0.732241 0.297708 0.412405 -0.698792 0.400364 0.283130 -0.00000 -19.15199 -19.14241 -19.13260 -19.13145 -19.12762 -19.11592 -19.09920 -1.04558 -1.03101 -1.02498 -1.01780 -1.01443 -1.00348 -0.98502 -0.56966 -0.55563 -0.54704 -0.54429 -0.53474 -0.51861 -0.51416 -0.44873 -0.43458 -0.41970 -0.40592 -0.39438 -0.38470 -0.36072 -0.34708 -0.34246 -0.32989 -0.32850 -0.32056 -0.31702 -0.29493 -0.00946 0.02415 0.02927 0.04634 0.06868 0.08300 0.09450 0.10555 0.10926 0.12373 0.13744 0.13935 0.15382 0.15644 0.15957 0.16427 0.17111 0.18497 0.19390 0.19963 0.20213 0.21297 0.22456 0.23354 0.23805 0.24304 0.25118 0.25429 0.25948 0.26312 0.27047 0.27456 0.28898 0.29585 0.30484 0.32331 0.33097 0.36118 0.40502 0.41430 0.43797 0.46117 0.49489 0.50719 0.51983 0.52147 0.52921 0.54267 0.55887 0.56961 0.57902 0.58883 0.60380 0.62261 0.63452 0.65412 0.90892 0.92243 0.93586 0.95129 0.95778 0.96924 0.97841 0.98736 1.00052 1.01209 1.01956 1.02533 1.02673 1.04289 1.04902 1.05827 1.07251 1.07817 1.09596 1.09878 1.12479 1.21520 1.23288 1.25623 1.26808 1.27902 1.29722 1.30199 1.31098 1.32299 1.32970 1.34117 1.36203 1.38555 1.40232 1.41296 1.43146 1.45000 1.47187 1.52684 1.53501 1.54044 1.57811 1.59627 1.61612 1.63226 1.64187 1.64953 1.68202 1.71871 1.75305 1.75922 1.77153 1.79283 1.83495 1.84116 2.00259 2.01577 2.02449 2.03738 2.06811 2.10161 2.15536 2.17338 2.27423 2.29255 2.31724 2.33618 2.34542 2.40080 2.44939 2.46094 2.47699 2.48625 2.58328 2.60626 2.64039 2.66152 2.67802 2.69339 2.71687 2.74317 2.82812 2.84423 3.04642 3.07382 3.07911 3.09713 3.11056 3.11910 3.12159 3.13539 3.14081 3.15477 3.16504 3.17357 3.19739 3.20858 3.28640 3.29399 3.30796 3.31268 3.34486 3.35622 3.39333 3.64972 3.67456 3.67711 3.71095 3.72735 3.73959 3.76945 3.88384 3.89310 3.89782 3.90597 3.91731 3.93355 3.93901 4.96700 4.97593 4.98089 4.99227 4.99337 5.02700 5.04698 5.35959 5.38941 5.39859 5.40420 5.41310 5.44692 5.46894 5.61076 5.62159 5.63119 5.65198 5.66644 5.67127 5.70767 49.86275 49.88351 49.88958 49.90072 49.91115 49.92685 49.94805 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 -0.696375 0.417901 0.323719 0.298840 -0.802092 0.456481 -0.633395 0.360517 0.315969 0.300552 -0.590630 0.316998 -0.676002 0.270001 0.390488 -0.749424 0.304417 0.411354 -0.691267 0.382824 0.289125 -0.00000 -1.20173229e+00 -1.06088591e+00 -6.97945050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0545 -2.6965 -1.7740 4.4439 -36.2121 -49.5530 -46.4027 -0.8722 -5.3670 -11.6752 7.8439 -5.4971 -2.3468 -0.8722 -5.3670 -11.6752 -27.2870 -21.7533 -4.9733 -18.2471 -10.6285 -26.2295 -2.0222 -0.4172 4.1398 10.0820 -566.7916 -692.7125 -379.7320 18.2169 -48.3884 -35.5044 -98.6822 -46.0954 -42.3742 -227.4512 -167.4768 -165.0896 -25.9104 10.8194 1.1848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3204017 6.104E-9 1.152E-5 -0.7427692,0.6967259,0.0460433,-5.5154474,-4.5525574,-8.1792749 C01 [X(H14O7)] 1.2841988 0.0969553 1.182455 0.000039256 0.000006201 -0.000008932 -0.000024541 0.000008085 0.000000926 -0.000016844 0.000004712 0.000013633 -0.000007496 0.000003916 -0.000004727 -0.000022297 0.000018182 -0.000027537 0.000016400 -0.000010740 0.000013887 0.000006322 0.000017477 -0.000006722 -0.000007118 -0.000005351 0.000017137 0.000014716 -0.000001269 0.000000174 -0.000002566 -0.000009758 -0.000008541 0.000012238 0.000003658 0.000009278 -0.000007813 -0.000014403 0.000006564 0.000020008 -0.000003388 0.000002315 -0.000006476 -0.000002474 0.000004878 -0.000000407 0.000002566 0.000001901 0.000002616 -0.000002751 -0.000012147 0.000003221 -0.000003307 0.000011105 -0.000009256 -0.000005693 -0.000011796 -0.000015248 -0.000004838 -0.000001084 0.000008018 -0.000004895 0.000007829 -0.000002730 0.000004071 -0.000008142 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:-.8875,-.3762,-2.188;-.0595,-.8856,-2.1056;-.6366,.552,-2.0618;1.6689,.985,1.0206;-.6551,-.5183,2.1035;-1.3277,-.3841,1.3669;-2.2759,.0036,.1188;-1.9078,-.3847,-.7093;-1.1377,-.8398,2.8705;-2.1514,.9511,-.0473;.986,1.6402,1.2231;.3775,1.1397,1.7931;1.4967,-1.7371,-1.622;2.331,-1.622,-2.0845;1.6801,-1.5943,-.6731;-.6764,2.2082,-.8728;-.6711,3.1343,-1.1309;-.0018,2.1088,-.1624;1.7881,-1.1977,1.104;.8963,-1.1428,1.517;2.317,-1.7684,1.6694; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF106 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:-.8875,-.3762,-2.188;-.0595,-.8856,-2.1056;-.6366,.552,-2.0618;1.6689,.985,1.0206;-.6551,-.5183,2.1035;-1.3277,-.3841,1.3669;-2.2759,.0036,.1188;-1.9078,-.3847,-.7093;-1.1377,-.8398,2.8705;-2.1514,.9511,-.0473;.986,1.6402,1.2231;.3775,1.1397,1.7931;1.4967,-1.7371,-1.622;2.331,-1.622,-2.0845;1.6801,-1.5943,-.6731;-.6764,2.2082,-.8728;-.6711,3.1343,-1.1309;-.0018,2.1088,-.1624;1.7881,-1.1977,1.104;.8963,-1.1428,1.517;2.317,-1.7684,1.6694; Optimization 7H2O-solo/ CONF106 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/CONF106/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 5 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 12 20 7 8 10 12 18 14 15 19 17 18 20 21 0.9756 0.9697 1.7965 1.8387 2.0393 0.9677 1.0065 0.9615 1.9777 1.7722 1.6147 0.986 0.9699 0.9725 1.7649 0.9609 0.9769 1.824 0.9613 0.9847 0.9843 0.9619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 1 6 6 6 9 9 12 6 6 8 1 4 4 12 5 2 2 14 3 3 17 15 15 20 1 1 1 3 5 5 5 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 16 16 19 19 19 3 8 8 16 9 12 20 12 20 20 8 10 10 7 12 18 18 11 14 15 15 17 18 18 20 21 21 105.6205 114.2059 92.5462 148.0161 107.0335 97.0242 112.9425 131.8744 125.8427 77.6681 109.6001 106.9539 101.1278 154.351 102.467 114.2268 104.2708 148.2259 123.5575 110.2848 106.6829 128.7365 108.9813 106.6919 111.5463 118.4418 106.5356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 13 11 5 1 5 13 11 5 2 6 15 18 20 2 6 15 18 20 13 7 19 16 19 13 7 19 16 19 4 13 3 6 1 4 13 3 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2503 172.0368 167.5775 173.1079 175.348 187.5699 177.0328 180.1258 163.4169 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 8 8 2 8 2 3 1 1 9 9 12 12 20 20 6 9 20 6 6 9 9 12 12 6 10 4 18 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 3 8 8 16 16 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 8 8 12 12 16 16 16 16 19 19 19 19 14 15 14 15 16 16 7 7 17 18 8 10 8 10 8 10 11 11 11 15 21 15 21 15 21 1 1 5 5 3 17 3 17 20 21 20 21 -59.3575 66.2313 -156.3722 -30.7834 -108.6402 7.3741 101.9798 -6.4114 -149.9813 78.3118 -133.5839 119.0519 89.4731 -17.8912 11.8779 -95.4864 -69.4708 170.0763 42.5593 -10.8574 -148.9264 128.6519 -9.4171 -101.3173 120.6137 -90.1997 22.4757 -47.1275 72.2049 25.3901 -120.7744 -83.2933 130.5423 33.1331 157.1289 168.5716 -67.4327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00071 0.00112 0.00136 0.00147 0.00163 0.00207 0.00294 0.00310 0.00403 0.00436 0.00486 0.00655 0.00733 0.00853 0.01001 0.01189 0.01264 0.01371 0.01456 0.01517 0.01616 0.01713 0.01806 0.01851 0.01887 0.01948 0.02131 0.02280 0.02483 0.02840 0.03046 0.03464 0.03544 0.03947 0.04818 0.05641 0.06890 0.07153 0.07426 0.08135 0.09179 0.10145 0.38050 0.43700 0.44709 0.45558 0.47647 0.48344 0.49031 0.50386 0.50565 0.51631 0.54072 0.54180 0.54249 0.54357 Angle between quadratic step and forces= 66.72 degrees. 1 2 0.00093566 0.00000098 0.00000127 0.00000023 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.84368 1.83247 3.39496 3.47457 3.85367 1.82873 1.90195 1.81697 3.73739 3.34897 3.05126 1.86327 1.83288 1.83773 3.33524 1.81589 1.84612 3.44681 1.81664 1.86090 1.86011 1.81764 1.84342 1.99327 1.61524 2.58337 1.86809 1.69339 1.97122 2.30164 2.19637 1.35556 1.91288 1.86670 1.76501 2.69393 1.78839 1.99363 1.81987 2.58703 2.15649 1.92483 1.86197 2.24688 1.90208 1.86212 1.94685 2.06720 1.85940 2.97008 3.09360 3.00261 2.92478 3.02130 3.06040 3.27371 3.08981 3.14379 2.85216 -1.03598 1.15595 -2.72921 -0.53727 -1.89613 0.12870 1.77988 -0.11190 -2.61767 1.36680 -2.33148 2.07785 1.56160 -0.31226 0.20731 -1.66655 -1.21249 2.96839 0.74280 -0.18950 -2.59926 2.24540 -0.16436 -1.76832 2.10511 -1.57428 0.39228 -0.82253 1.26021 0.44314 -2.10791 -1.45374 2.27839 0.57828 2.74242 2.94213 -1.17692 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 -0.00008 0.00001 0.00121 0.00074 -0.00245 -0.00006 -0.00007 -0.00001 -0.00330 0.00033 0.00011 -0.00009 -0.00000 0.00010 0.00001 -0.00002 0.00000 -0.00060 -0.00001 0.00000 -0.00007 -0.00002 0.00021 0.00022 -0.00035 0.00115 0.00021 0.00091 0.00042 -0.00094 -0.00049 0.00012 -0.00026 0.00002 -0.00003 -0.00122 0.00005 -0.00026 -0.00032 0.00185 0.00035 -0.00039 0.00003 0.00076 -0.00039 -0.00009 0.00065 -0.00046 0.00006 0.00030 -0.00031 0.00025 0.00050 -0.00045 -0.00048 0.00035 0.00010 -0.00005 -0.00021 -0.00043 -0.00038 -0.00023 -0.00018 0.00003 0.00018 0.00067 0.00057 -0.00002 -0.00022 -0.00093 -0.00073 -0.00043 -0.00022 -0.00079 -0.00059 0.00132 0.00062 0.00158 0.00200 0.00187 0.00249 0.00235 0.00110 0.00097 -0.00030 -0.00038 -0.00134 -0.00174 0.00114 0.00067 0.00124 0.00076 -0.00073 -0.00043 -0.00051 -0.00020 -0.00008 0.00001 0.00121 0.00074 -0.00245 -0.00006 -0.00007 -0.00001 -0.00330 0.00033 0.00011 -0.00009 -0.00000 0.00010 0.00001 -0.00002 0.00000 -0.00060 -0.00001 0.00000 -0.00007 -0.00002 0.00021 0.00022 -0.00035 0.00115 0.00021 0.00091 0.00042 -0.00094 -0.00049 0.00012 -0.00026 0.00002 -0.00003 -0.00122 0.00005 -0.00026 -0.00032 0.00185 0.00035 -0.00039 0.00003 0.00076 -0.00039 -0.00009 0.00065 -0.00046 0.00006 0.00030 -0.00031 0.00025 0.00050 -0.00045 -0.00048 0.00035 0.00010 -0.00005 -0.00021 -0.00043 -0.00038 -0.00023 -0.00018 0.00003 0.00017 0.00067 0.00057 -0.00002 -0.00022 -0.00093 -0.00073 -0.00043 -0.00022 -0.00079 -0.00059 0.00132 0.00062 0.00158 0.00200 0.00187 0.00249 0.00235 0.00110 0.00097 -0.00030 -0.00038 -0.00134 -0.00174 0.00114 0.00066 0.00124 0.00076 -0.00073 -0.00043 -0.00050 -0.00020 1.84360 1.83249 3.39617 3.47531 3.85122 1.82868 1.90188 1.81696 3.73408 3.34930 3.05137 1.86318 1.83288 1.83783 3.33525 1.81587 1.84613 3.44621 1.81663 1.86090 1.86004 1.81762 1.84363 1.99349 1.61488 2.58452 1.86830 1.69430 1.97164 2.30070 2.19588 1.35568 1.91263 1.86672 1.76498 2.69271 1.78843 1.99337 1.81955 2.58888 2.15683 1.92445 1.86200 2.24764 1.90169 1.86204 1.94750 2.06674 1.85946 2.97038 3.09329 3.00286 2.92528 3.02085 3.05992 3.27406 3.08990 3.14373 2.85196 -1.03641 1.15557 -2.72944 -0.53745 -1.89610 0.12888 1.78055 -0.11133 -2.61768 1.36658 -2.33241 2.07712 1.56117 -0.31248 0.20652 -1.66714 -1.21117 2.96901 0.74438 -0.18750 -2.59739 2.24788 -0.16201 -1.76722 2.10607 -1.57458 0.39189 -0.82388 1.25848 0.44428 -2.10725 -1.45251 2.27916 0.57755 2.74198 2.94162 -1.17713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.004144 0.000936 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.013793e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.5576826470 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) -0.0177607614 0.000000 0.975632 0.000000 0.969704 1.549732 0.000000 4.322355 4.032350 3.873507 0.000000 4.300117 4.266878 4.300684 2.972142 0.000000 3.582081 3.730745 3.620829 3.312734 1.006466 0.000000 2.719084 3.263646 2.782691 4.163844 2.615018 1.614658 0.000000 1.796537 2.369964 2.079100 4.202581 3.082088 2.155792 0.986000 0.000000 5.085822 5.091762 5.149353 3.824763 0.961501 1.582532 3.094906 3.689902 0.000000 2.818141 3.462155 2.551972 3.966897 3.003988 2.112158 0.969918 1.510656 3.570453 0.000000 4.383089 4.307372 3.822067 0.967725 2.850849 3.077644 3.812867 4.026051 3.657040 3.454347 0.000000 4.443775 4.415095 4.029199 1.512793 1.977740 2.326213 3.336784 3.716001 2.715617 3.133347 0.972486 0.000000 2.802989 1.838663 3.159795 3.797726 4.471524 4.329118 4.504767 3.775241 5.284593 4.797377 4.445367 4.603415 0.000000 3.452763 2.501475 3.678787 4.108135 5.260669 5.179909 5.359233 4.624919 6.098846 5.555516 4.836463 5.145837 0.960930 0.000000 3.220417 2.362314 3.449953 3.085725 3.784185 3.830534 4.339382 3.786470 4.589739 4.642319 3.813030 3.905609 0.976926 1.554592 0.000000 2.907502 3.387107 2.039274 3.252901 4.036471 3.487289 2.898672 2.875202 4.849291 2.106631 2.734839 3.059345 4.566102 5.018318 4.477976 0.000000 3.672552 4.181378 2.745213 3.837131 4.878827 4.364562 3.733384 3.753741 5.658778 2.851665 3.243450 3.691569 5.354529 5.704776 5.300691 0.961326 0.000000 3.326069 3.570179 2.536673 2.335210 3.530256 3.211168 3.111679 3.185895 4.379791 2.444320 1.764933 2.215154 4.377981 4.801604 4.099077 0.984746 1.561307 0.000000 4.320929 3.716503 4.354615 2.187554 2.725746 3.230989 4.350816 4.196274 3.436377 4.632744 2.951402 2.815690 2.794017 3.262112 1.823971 4.645593 5.459672 3.967349 0.000000 4.182830 3.755360 4.246134 2.317503 1.772199 2.354619 3.651258 3.659789 2.461856 4.014915 2.799822 2.356908 3.250619 3.906275 2.369492 4.406081 5.268857 3.768184 0.984328 0.000000 5.204435 4.547269 5.294320 2.902144 3.253337 3.910424 5.161269 5.042000 3.773503 5.505370 3.686301 3.497717 3.392176 3.756822 2.433752 5.588980 6.387997 4.874885 0.961854 1.559805 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:.996,2.1318,.4313;.0473,2.2752,.2549;1.3535,1.7281,-.3746;-.8986,-1.1659,-1.6224;-.4059,-1.8548,1.2265;.3696,-1.2487,1.4369;1.6417,-.2608,1.5501;1.3497,.6713,1.4159;-.4536,-2.5063,1.9321;2.1822,-.4036,.7575;-.0424,-1.6156,-1.5909;-.0558,-2.0315,-.712;-1.7577,2.1999,-.0874;-2.1785,2.6548,-.8219;-2.0569,1.2707,-.1246;2.0942,.0655,-1.2944;2.7338,.0085,-2.0098;1.3458,-.5271,-1.536;-2.3634,-.5274,-.1284;-1.7815,-.9946,.5135;-3.2582,-.8399,.0355; 1.1543848 1.0875920 0.8448907 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= 4.62D-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 -535.320401738056 -535.320401738 1 5.336081363420e+02 -2.043454521027e+03 5.859860610609e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 3.08D+01 1.14D+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= 1.81D+00 1.65D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.49D-02 1.46D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.04D-05 7.23D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.26D-08 2.20D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.89D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.35D-14 1.94D-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 61.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.706 0.821 62.226 -0.408 -2.239 57.441 74.503 0.510 71.362 -0.536 -3.150 69.202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1731.400S Mon Apr 24 13:11:37 2023 -19.15199 -19.14241 -19.13260 -19.13145 -19.12762 -19.11592 -19.09920 -1.04558 -1.03101 -1.02498 -1.01780 -1.01443 -1.00348 -0.98502 -0.56966 -0.55563 -0.54704 -0.54429 -0.53474 -0.51861 -0.51416 -0.44873 -0.43458 -0.41970 -0.40592 -0.39438 -0.38470 -0.36072 -0.34708 -0.34246 -0.32989 -0.32850 -0.32056 -0.31702 -0.29493 -0.00946 0.02415 0.02927 0.04634 0.06868 0.08300 0.09450 0.10555 0.10926 0.12373 0.13744 0.13935 0.15382 0.15644 0.15957 0.16427 0.17111 0.18497 0.19390 0.19963 0.20213 0.21297 0.22456 0.23354 0.23805 0.24304 0.25118 0.25429 0.25948 0.26312 0.27047 0.27456 0.28898 0.29585 0.30484 0.32331 0.33097 0.36118 0.40502 0.41430 0.43797 0.46117 0.49489 0.50719 0.51983 0.52147 0.52921 0.54267 0.55887 0.56961 0.57902 0.58883 0.60380 0.62261 0.63452 0.65412 0.90892 0.92243 0.93586 0.95129 0.95778 0.96924 0.97841 0.98736 1.00052 1.01209 1.01956 1.02533 1.02673 1.04289 1.04902 1.05827 1.07251 1.07817 1.09596 1.09878 1.12479 1.21520 1.23288 1.25623 1.26808 1.27902 1.29722 1.30199 1.31098 1.32299 1.32970 1.34117 1.36203 1.38555 1.40232 1.41296 1.43146 1.45000 1.47187 1.52684 1.53501 1.54044 1.57811 1.59627 1.61612 1.63226 1.64187 1.64953 1.68202 1.71871 1.75305 1.75922 1.77153 1.79283 1.83495 1.84116 2.00259 2.01577 2.02449 2.03738 2.06811 2.10161 2.15536 2.17338 2.27423 2.29255 2.31724 2.33618 2.34542 2.40080 2.44939 2.46094 2.47699 2.48625 2.58328 2.60626 2.64039 2.66152 2.67802 2.69339 2.71687 2.74317 2.82812 2.84423 3.04642 3.07382 3.07911 3.09713 3.11056 3.11910 3.12159 3.13539 3.14081 3.15477 3.16504 3.17357 3.19739 3.20858 3.28640 3.29399 3.30796 3.31268 3.34486 3.35622 3.39333 3.64972 3.67456 3.67711 3.71095 3.72735 3.73959 3.76945 3.88384 3.89310 3.89782 3.90597 3.91731 3.93355 3.93901 4.96700 4.97593 4.98089 4.99227 4.99337 5.02700 5.04698 5.35959 5.38941 5.39859 5.40420 5.41310 5.44692 5.46894 5.61076 5.62159 5.63119 5.65198 5.66644 5.67127 5.70767 49.86275 49.88351 49.88958 49.90072 49.91115 49.92685 49.94805 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 -0.696375 0.417901 0.323719 0.298840 -0.802092 0.456481 -0.633395 0.360517 0.315969 0.300552 -0.590630 0.316999 -0.676002 0.270001 0.390488 -0.749425 0.304417 0.411354 -0.691267 0.382824 0.289125 -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 0.045244 -0.029643 0.027674 0.025209 -0.015513 -0.033653 -0.019319 0.00000 -1.20173242e+00 -1.06088607e+00 -6.97944680e-01 6.47064288e+01 8.21383851e-01 6.22257356e+01 -4.07971842e-01 -2.23898495e+00 5.74410594e+01 -2.5197 -0.8924 -0.0013 -0.0012 -0.0007 4.3440 41.9716 59.2495 64.8363 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 41.9701 59.2489 64.8358 76.3871 80.7989 100.4960 107.8397 159.2703 182.6280 189.0499 196.1705 231.3788 238.0210 252.0609 261.9770 285.0718 296.9648 314.5131 342.7668 385.2581 396.9980 411.4654 460.0543 479.0182 518.1895 537.6567 584.1689 605.0894 672.5992 710.4291 746.2529 787.5023 814.4199 900.0446 933.9992 1116.0713 1640.1834 1648.1727 1659.1739 1673.3937 1681.7156 1705.3729 1745.6304 3014.3578 3424.4184 3430.9233 3443.8372 3571.7767 3617.2111 3684.3128 3732.2020 3751.1654 3790.5739 3879.5279 3882.7633 3885.7077 3893.0195 4.8745 4.9212 6.4697 5.8630 6.2314 4.4484 4.5006 4.4894 4.3272 5.9424 1.2686 4.4990 4.5572 1.7746 2.4011 4.6698 1.3185 1.1868 3.7691 1.0783 1.0775 1.0579 1.0422 1.0453 1.0687 1.0584 1.0890 1.0430 1.0802 1.0571 1.0713 1.0570 1.0453 1.0496 1.0734 1.0396 1.0769 1.0759 1.0748 1.0707 1.0728 1.0740 1.0682 1.0706 1.0641 1.0623 1.0638 1.0602 1.0556 1.0555 1.0704 1.0672 1.0710 1.0670 1.0661 1.0674 1.0695 0.0051 0.0102 0.0160 0.0202 0.0240 0.0265 0.0308 0.0671 0.0850 0.1251 0.0288 0.1419 0.1521 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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:-.8875,-.3762,-2.188;-.0595,-.8856,-2.1056;-.6366,.552,-2.0618;1.6689,.985,1.0206;-.6551,-.5183,2.1035;-1.3277,-.3841,1.3669;-2.2759,.0036,.1188;-1.9078,-.3847,-.7093;-1.1377,-.8398,2.8705;-2.1514,.9511,-.0473;.986,1.6402,1.2231;.3775,1.1397,1.7931;1.4967,-1.7371,-1.622;2.331,-1.622,-2.0845;1.6801,-1.5943,-.6731;-.6764,2.2082,-.8728;-.6711,3.1343,-1.1309;-.0018,2.1088,-.1624;1.7881,-1.1977,1.104;.8963,-1.1428,1.517;2.317,-1.7684,1.6694; 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=readoutput=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:-.8875,-.3762,-2.188;-.0595,-.8856,-2.1056;-.6366,.552,-2.0618;1.6689,.985,1.0206;-.6551,-.5183,2.1035;-1.3277,-.3841,1.3669;-2.2759,.0036,.1188;-1.9078,-.3847,-.7093;-1.1377,-.8398,2.8705;-2.1514,.9511,-.0473;.986,1.6402,1.2231;.3775,1.1397,1.7931;1.4967,-1.7371,-1.622;2.331,-1.622,-2.0845;1.6801,-1.5943,-.6731;-.6764,2.2082,-.8728;-.6711,3.1343,-1.1309;-.0018,2.1088,-.1624;1.7881,-1.1977,1.104;.8963,-1.1428,1.517;2.317,-1.7684,1.6694; 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/ CONF106 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 35 388.5576826470 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) -0.0177607614 0.000000 0.975632 0.000000 0.969704 1.549732 0.000000 4.322355 4.032350 3.873507 0.000000 4.300117 4.266878 4.300684 2.972142 0.000000 3.582081 3.730745 3.620829 3.312734 1.006466 0.000000 2.719084 3.263646 2.782691 4.163844 2.615018 1.614658 0.000000 1.796537 2.369964 2.079100 4.202581 3.082088 2.155792 0.986000 0.000000 5.085822 5.091762 5.149353 3.824763 0.961501 1.582532 3.094906 3.689902 0.000000 2.818141 3.462155 2.551972 3.966897 3.003988 2.112158 0.969918 1.510656 3.570453 0.000000 4.383089 4.307372 3.822067 0.967725 2.850849 3.077644 3.812867 4.026051 3.657040 3.454347 0.000000 4.443775 4.415095 4.029199 1.512793 1.977740 2.326213 3.336784 3.716001 2.715617 3.133347 0.972486 0.000000 2.802989 1.838663 3.159795 3.797726 4.471524 4.329118 4.504767 3.775241 5.284593 4.797377 4.445367 4.603415 0.000000 3.452763 2.501475 3.678787 4.108135 5.260669 5.179909 5.359233 4.624919 6.098846 5.555516 4.836463 5.145837 0.960930 0.000000 3.220417 2.362314 3.449953 3.085725 3.784185 3.830534 4.339382 3.786470 4.589739 4.642319 3.813030 3.905609 0.976926 1.554592 0.000000 2.907502 3.387107 2.039274 3.252901 4.036471 3.487289 2.898672 2.875202 4.849291 2.106631 2.734839 3.059345 4.566102 5.018318 4.477976 0.000000 3.672552 4.181378 2.745213 3.837131 4.878827 4.364562 3.733384 3.753741 5.658778 2.851665 3.243450 3.691569 5.354529 5.704776 5.300691 0.961326 0.000000 3.326069 3.570179 2.536673 2.335210 3.530256 3.211168 3.111679 3.185895 4.379791 2.444320 1.764933 2.215154 4.377981 4.801604 4.099077 0.984746 1.561307 0.000000 4.320929 3.716503 4.354615 2.187554 2.725746 3.230989 4.350816 4.196274 3.436377 4.632744 2.951402 2.815690 2.794017 3.262112 1.823971 4.645593 5.459672 3.967349 0.000000 4.182830 3.755360 4.246134 2.317503 1.772199 2.354619 3.651258 3.659789 2.461856 4.014915 2.799822 2.356908 3.250619 3.906275 2.369492 4.406081 5.268857 3.768184 0.984328 0.000000 5.204435 4.547269 5.294320 2.902144 3.253337 3.910424 5.161269 5.042000 3.773503 5.505370 3.686301 3.497717 3.392176 3.756822 2.433752 5.588980 6.387997 4.874885 0.961854 1.559805 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:.996,2.1318,.4313;.0473,2.2752,.2549;1.3535,1.7281,-.3746;-.8986,-1.1659,-1.6224;-.4059,-1.8548,1.2265;.3696,-1.2487,1.4369;1.6417,-.2608,1.5501;1.3497,.6713,1.4159;-.4536,-2.5063,1.9321;2.1822,-.4036,.7575;-.0424,-1.6156,-1.5909;-.0558,-2.0315,-.712;-1.7577,2.1999,-.0874;-2.1785,2.6548,-.8219;-2.0569,1.2707,-.1246;2.0942,.0655,-1.2944;2.7338,.0085,-2.0098;1.3458,-.5271,-1.536;-2.3634,-.5274,-.1284;-1.7815,-.9946,.5135;-3.2582,-.8399,.0355; 1.1543848 1.0875920 0.8448907 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= 4.62D-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 -535.320401738050 -535.320401738 1 5.336081358544e+02 -2.043454520338e+03 5.859860608603e+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. PT26.600S Mon Apr 24 13:11:40 2023 -19.15199 -19.14241 -19.13260 -19.13145 -19.12762 -19.11592 -19.09920 -1.04558 -1.03101 -1.02498 -1.01780 -1.01443 -1.00348 -0.98502 -0.56966 -0.55563 -0.54704 -0.54429 -0.53474 -0.51861 -0.51416 -0.44873 -0.43458 -0.41970 -0.40592 -0.39438 -0.38470 -0.36072 -0.34708 -0.34246 -0.32989 -0.32850 -0.32056 -0.31702 -0.29493 -0.00946 0.02415 0.02927 0.04634 0.06868 0.08300 0.09450 0.10555 0.10926 0.12373 0.13744 0.13935 0.15382 0.15644 0.15957 0.16427 0.17111 0.18497 0.19390 0.19963 0.20213 0.21297 0.22456 0.23354 0.23805 0.24304 0.25118 0.25429 0.25948 0.26312 0.27047 0.27456 0.28898 0.29585 0.30484 0.32331 0.33097 0.36118 0.40502 0.41430 0.43797 0.46117 0.49489 0.50719 0.51983 0.52147 0.52921 0.54267 0.55887 0.56961 0.57902 0.58883 0.60380 0.62261 0.63452 0.65412 0.90892 0.92243 0.93586 0.95129 0.95778 0.96924 0.97841 0.98736 1.00052 1.01209 1.01956 1.02533 1.02673 1.04289 1.04902 1.05827 1.07251 1.07817 1.09596 1.09878 1.12479 1.21520 1.23288 1.25623 1.26808 1.27902 1.29722 1.30199 1.31098 1.32299 1.32970 1.34117 1.36203 1.38555 1.40232 1.41296 1.43146 1.45000 1.47187 1.52684 1.53501 1.54044 1.57811 1.59627 1.61612 1.63226 1.64187 1.64953 1.68202 1.71871 1.75305 1.75922 1.77153 1.79283 1.83495 1.84116 2.00259 2.01577 2.02449 2.03738 2.06811 2.10161 2.15536 2.17338 2.27423 2.29255 2.31724 2.33618 2.34542 2.40080 2.44939 2.46094 2.47699 2.48625 2.58328 2.60626 2.64039 2.66152 2.67802 2.69339 2.71687 2.74317 2.82812 2.84423 3.04642 3.07382 3.07911 3.09713 3.11056 3.11910 3.12159 3.13539 3.14081 3.15477 3.16504 3.17357 3.19739 3.20858 3.28640 3.29399 3.30796 3.31268 3.34486 3.35622 3.39333 3.64972 3.67456 3.67711 3.71095 3.72735 3.73959 3.76945 3.88384 3.89310 3.89782 3.90597 3.91731 3.93355 3.93901 4.96700 4.97593 4.98089 4.99227 4.99337 5.02700 5.04698 5.35959 5.38941 5.39859 5.40420 5.41310 5.44692 5.46894 5.61076 5.62159 5.63119 5.65198 5.66644 5.67127 5.70767 49.86275 49.88351 49.88958 49.90072 49.91115 49.92685 49.94805 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 -0.696375 0.417901 0.323719 0.298840 -0.802092 0.456481 -0.633395 0.360517 0.315969 0.300552 -0.590630 0.316998 -0.676002 0.270001 0.390488 -0.749424 0.304417 0.411354 -0.691267 0.382824 0.289125 -0.00000 -3.0545 -2.6965 -1.7740 4.4439 -36.2121 -49.5530 -46.4027 -0.8722 -5.3670 -11.6752 7.8439 -5.4971 -2.3468 -0.8722 -5.3670 -11.6752 -27.2870 -21.7533 -4.9733 -18.2471 -10.6285 -26.2295 -2.0222 -0.4172 4.1398 10.0820 -566.7916 -692.7126 -379.7321 18.2169 -48.3884 -35.5044 -98.6822 -46.0954 -42.3742 -227.4512 -167.4768 -165.0896 -25.9104 10.8194 1.1848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3204017 RMSD=1.353e-09 Dipole=1.2841988,0.0969551,1.1824551 Quadrupole=-0.7427701,0.6967266,0.0460435,-5.5154476,-4.5525571,-8.1792745 PG=C01 [X(H14O7)] 0 -0.8874705636 -0.3761920394 -2.1879817751 0 -0.0595030835 -0.8856465414 -2.1056140492 0 -0.6365923159 0.5519633476 -2.0618364039 0 1.6688864635 0.9850334253 1.0205777723 0 -0.6550760925 -0.5183321277 2.1034977137 0 -1.3277133944 -0.3841398488 1.3669339366 0 -2.2758929147 0.003611742 0.1188453226 0 -1.907812532 -0.3847418419 -0.7093422801 0 -1.1376508109 -0.8397984184 2.8704828357 0 -2.1514343365 0.9510620754 -0.0472554518 0 0.9860411454 1.6401515528 1.2231445497 0 0.3774547112 1.1396807515 1.7931269085 0 1.4966940302 -1.7371179853 -1.6219519957 0 2.3310474209 -1.6219903774 -2.0845377814 0 1.6800750749 -1.5943287187 -0.6730755844 0 -0.6763618033 2.2082470922 -0.872811166 0 -0.671112512 3.134271834 -1.1308763674 0 -0.0017533146 2.1087857215 -0.1623640292 0 1.7881004139 -1.1976772874 1.1039639079 0 0.8962946256 -1.1427641519 1.5169635011 0 2.3169713458 -1.7684099747 1.6694034652 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:-.8875,-.3762,-2.188;-.0595,-.8856,-2.1056;-.6366,.552,-2.0618;1.6689,.985,1.0206;-.6551,-.5183,2.1035;-1.3277,-.3841,1.3669;-2.2759,.0036,.1188;-1.9078,-.3847,-.7093;-1.1377,-.8398,2.8705;-2.1514,.9511,-.0473;.986,1.6402,1.2231;.3775,1.1397,1.7931;1.4967,-1.7371,-1.622;2.331,-1.622,-2.0845;1.6801,-1.5943,-.6731;-.6764,2.2082,-.8728;-.6711,3.1343,-1.1309;-.0018,2.1088,-.1624;1.7881,-1.1977,1.104;.8963,-1.1428,1.517;2.317,-1.7684,1.6694; 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/ CONF106 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 35 388.5576826470 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) -0.0177607614 0.000000 0.975632 0.000000 0.969704 1.549732 0.000000 4.322355 4.032350 3.873507 0.000000 4.300117 4.266878 4.300684 2.972142 0.000000 3.582081 3.730745 3.620829 3.312734 1.006466 0.000000 2.719084 3.263646 2.782691 4.163844 2.615018 1.614658 0.000000 1.796537 2.369964 2.079100 4.202581 3.082088 2.155792 0.986000 0.000000 5.085822 5.091762 5.149353 3.824763 0.961501 1.582532 3.094906 3.689902 0.000000 2.818141 3.462155 2.551972 3.966897 3.003988 2.112158 0.969918 1.510656 3.570453 0.000000 4.383089 4.307372 3.822067 0.967725 2.850849 3.077644 3.812867 4.026051 3.657040 3.454347 0.000000 4.443775 4.415095 4.029199 1.512793 1.977740 2.326213 3.336784 3.716001 2.715617 3.133347 0.972486 0.000000 2.802989 1.838663 3.159795 3.797726 4.471524 4.329118 4.504767 3.775241 5.284593 4.797377 4.445367 4.603415 0.000000 3.452763 2.501475 3.678787 4.108135 5.260669 5.179909 5.359233 4.624919 6.098846 5.555516 4.836463 5.145837 0.960930 0.000000 3.220417 2.362314 3.449953 3.085725 3.784185 3.830534 4.339382 3.786470 4.589739 4.642319 3.813030 3.905609 0.976926 1.554592 0.000000 2.907502 3.387107 2.039274 3.252901 4.036471 3.487289 2.898672 2.875202 4.849291 2.106631 2.734839 3.059345 4.566102 5.018318 4.477976 0.000000 3.672552 4.181378 2.745213 3.837131 4.878827 4.364562 3.733384 3.753741 5.658778 2.851665 3.243450 3.691569 5.354529 5.704776 5.300691 0.961326 0.000000 3.326069 3.570179 2.536673 2.335210 3.530256 3.211168 3.111679 3.185895 4.379791 2.444320 1.764933 2.215154 4.377981 4.801604 4.099077 0.984746 1.561307 0.000000 4.320929 3.716503 4.354615 2.187554 2.725746 3.230989 4.350816 4.196274 3.436377 4.632744 2.951402 2.815690 2.794017 3.262112 1.823971 4.645593 5.459672 3.967349 0.000000 4.182830 3.755360 4.246134 2.317503 1.772199 2.354619 3.651258 3.659789 2.461856 4.014915 2.799822 2.356908 3.250619 3.906275 2.369492 4.406081 5.268857 3.768184 0.984328 0.000000 5.204435 4.547269 5.294320 2.902144 3.253337 3.910424 5.161269 5.042000 3.773503 5.505370 3.686301 3.497717 3.392176 3.756822 2.433752 5.588980 6.387997 4.874885 0.961854 1.559805 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:.996,2.1318,.4313;.0473,2.2752,.2549;1.3535,1.7281,-.3746;-.8986,-1.1659,-1.6224;-.4059,-1.8548,1.2265;.3696,-1.2487,1.4369;1.6417,-.2608,1.5501;1.3497,.6713,1.4159;-.4536,-2.5063,1.9321;2.1822,-.4036,.7575;-.0424,-1.6156,-1.5909;-.0558,-2.0315,-.712;-1.7577,2.1999,-.0874;-2.1785,2.6548,-.8219;-2.0569,1.2707,-.1246;2.0942,.0655,-1.2944;2.7338,.0085,-2.0098;1.3458,-.5271,-1.536;-2.3634,-.5274,-.1284;-1.7815,-.9946,.5135;-3.2582,-.8399,.0355; 1.1543848 1.0875920 0.8448907 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= 4.62D-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 -535.320401738050 -535.320401738 1 5.336081358544e+02 -2.043454520338e+03 5.859860608603e+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 7.0478 175.92 0.0222 0.000 35 36 0.69634 -535.061399813 2 Singlet-A 7.5493 164.23 0.0172 0.000 33 36 0.57783 33 38 -0.14799 34 36 -0.33955 3 Singlet-A 7.6008 163.12 0.0760 0.000 33 36 0.32986 34 36 0.59684 4 Singlet-A 7.7885 159.19 0.0257 0.000 31 36 0.32393 32 36 0.60544 5 Singlet-A 7.8439 158.06 0.0233 0.000 31 36 0.56812 31 37 -0.19725 32 36 -0.27234 32 37 0.16525 35 37 0.10548 6 Singlet-A 7.9342 156.27 0.0080 0.000 35 37 0.67079 35 38 0.13829 7 Singlet-A 7.9894 155.19 0.0091 0.000 29 36 -0.23798 30 36 0.62628 30 38 0.14767 8 Singlet-A 8.1022 153.03 0.0171 0.000 29 36 -0.20634 35 37 -0.13799 35 38 0.63616 9 Singlet-A 8.1260 152.58 0.1148 0.000 29 36 0.58894 29 37 0.11051 30 36 0.23983 30 38 0.10986 35 38 0.20320 10 Singlet-A 8.4580 146.59 0.0169 0.000 28 36 0.14425 31 37 -0.12079 33 36 0.18659 33 37 -0.26083 33 38 0.42713 33 39 -0.25707 34 37 -0.24471 34 38 -0.11057 11 Singlet-A 8.4640 146.48 0.0106 0.000 31 36 0.15579 31 37 0.19483 32 36 -0.13598 32 37 -0.17697 33 37 -0.11613 33 38 0.22884 33 39 -0.13802 34 37 0.48978 34 38 0.10451 12 Singlet-A 8.5574 144.89 0.0038 0.000 31 36 -0.11326 31 37 -0.19691 32 37 0.24121 34 37 0.32708 34 38 -0.18005 35 39 0.45210 13 Singlet-A 8.5897 144.34 0.0202 0.000 31 37 0.22337 31 38 0.10380 32 37 -0.31914 33 37 -0.10912 34 37 -0.17942 34 38 -0.31891 35 39 0.35513 14 Singlet-A 8.6759 142.91 0.0162 0.000 28 36 -0.20946 33 38 0.14810 34 37 -0.17905 34 38 0.47961 34 39 0.10114 35 39 0.35078 15 Singlet-A 8.7039 142.45 0.0244 0.000 28 36 -0.33356 33 37 0.46747 33 38 0.22775 33 39 -0.16940 34 38 -0.25567 16 Singlet-A 8.7733 141.32 0.0340 0.000 28 36 -0.28277 31 37 0.39981 32 37 0.38599 33 37 -0.25617 34 38 -0.12636 17 Singlet-A 8.8122 140.70 0.0016 0.000 28 36 0.45101 31 37 0.31112 32 37 0.26126 33 37 0.31778 18 Singlet-A 8.9353 138.76 0.0059 0.000 30 36 -0.14896 30 37 -0.12998 30 38 0.36874 30 39 0.16023 31 38 0.29759 32 38 0.41515 19 Singlet-A 9.0390 137.17 0.0103 0.000 30 37 -0.18598 30 38 0.42597 30 39 0.17440 31 38 -0.28145 32 38 -0.36115 20 Singlet-A 9.1334 135.75 0.0063 0.000 31 37 -0.14422 31 38 0.51683 32 37 0.14515 32 38 -0.37827 33 39 -0.11102 34 39 -0.11011 PT1590.400S Mon Apr 24 13:15:00 2023 -19.15199 -19.14241 -19.13260 -19.13145 -19.12762 -19.11592 -19.09920 -1.04558 -1.03101 -1.02498 -1.01780 -1.01443 -1.00348 -0.98502 -0.56966 -0.55563 -0.54704 -0.54429 -0.53474 -0.51861 -0.51416 -0.44873 -0.43458 -0.41970 -0.40592 -0.39438 -0.38470 -0.36072 -0.34708 -0.34246 -0.32989 -0.32850 -0.32056 -0.31702 -0.29493 -0.00946 0.02415 0.02927 0.04634 0.06868 0.08300 0.09450 0.10555 0.10926 0.12373 0.13744 0.13935 0.15382 0.15644 0.15957 0.16427 0.17111 0.18497 0.19390 0.19963 0.20213 0.21297 0.22456 0.23354 0.23805 0.24304 0.25118 0.25429 0.25948 0.26312 0.27047 0.27456 0.28898 0.29585 0.30484 0.32331 0.33097 0.36118 0.40502 0.41430 0.43797 0.46117 0.49489 0.50719 0.51983 0.52147 0.52921 0.54267 0.55887 0.56961 0.57902 0.58883 0.60380 0.62261 0.63452 0.65412 0.90892 0.92243 0.93586 0.95129 0.95778 0.96924 0.97841 0.98736 1.00052 1.01209 1.01956 1.02533 1.02673 1.04289 1.04902 1.05827 1.07251 1.07817 1.09596 1.09878 1.12479 1.21520 1.23288 1.25623 1.26808 1.27902 1.29722 1.30199 1.31098 1.32299 1.32970 1.34117 1.36203 1.38555 1.40232 1.41296 1.43146 1.45000 1.47187 1.52684 1.53501 1.54044 1.57811 1.59627 1.61612 1.63226 1.64187 1.64953 1.68202 1.71871 1.75305 1.75922 1.77153 1.79283 1.83495 1.84116 2.00259 2.01577 2.02449 2.03738 2.06811 2.10161 2.15536 2.17338 2.27423 2.29255 2.31724 2.33618 2.34542 2.40080 2.44939 2.46094 2.47699 2.48625 2.58328 2.60626 2.64039 2.66152 2.67802 2.69339 2.71687 2.74317 2.82812 2.84423 3.04642 3.07382 3.07911 3.09713 3.11056 3.11910 3.12159 3.13539 3.14081 3.15477 3.16504 3.17357 3.19739 3.20858 3.28640 3.29399 3.30796 3.31268 3.34486 3.35622 3.39333 3.64972 3.67456 3.67711 3.71095 3.72735 3.73959 3.76945 3.88384 3.89310 3.89782 3.90597 3.91731 3.93355 3.93901 4.96700 4.97593 4.98089 4.99227 4.99337 5.02700 5.04698 5.35959 5.38941 5.39859 5.40420 5.41310 5.44692 5.46894 5.61076 5.62159 5.63119 5.65198 5.66644 5.67127 5.70767 49.86275 49.88351 49.88958 49.90072 49.91115 49.92685 49.94805 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 -0.696375 0.417901 0.323719 0.298840 -0.802092 0.456481 -0.633395 0.360517 0.315969 0.300552 -0.590630 0.316998 -0.676002 0.270001 0.390488 -0.749424 0.304417 0.411354 -0.691267 0.382824 0.289125 -0.00000 -3.0545 -2.6965 -1.7740 4.4439 -36.2121 -49.5530 -46.4027 -0.8722 -5.3670 -11.6752 7.8439 -5.4971 -2.3468 -0.8722 -5.3670 -11.6752 -27.2870 -21.7533 -4.9733 -18.2471 -10.6285 -26.2295 -2.0222 -0.4172 4.1398 10.0820 -566.7916 -692.7126 -379.7321 18.2169 -48.3884 -35.5044 -98.6822 -46.0954 -42.3742 -227.4512 -167.4768 -165.0896 -25.9104 10.8194 1.1848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3204017 RMSD=1.353e-09 PG=C01 [X(H14O7)] 0 -0.8874705636 -0.3761920394 -2.1879817751 0 -0.0595030835 -0.8856465414 -2.1056140492 0 -0.6365923159 0.5519633476 -2.0618364039 0 1.6688864635 0.9850334253 1.0205777723 0 -0.6550760925 -0.5183321277 2.1034977137 0 -1.3277133944 -0.3841398488 1.3669339366 0 -2.2758929147 0.003611742 0.1188453226 0 -1.907812532 -0.3847418419 -0.7093422801 0 -1.1376508109 -0.8397984184 2.8704828357 0 -2.1514343365 0.9510620754 -0.0472554518 0 0.9860411454 1.6401515528 1.2231445497 0 0.3774547112 1.1396807515 1.7931269085 0 1.4966940302 -1.7371179853 -1.6219519957 0 2.3310474209 -1.6219903774 -2.0845377814 0 1.6800750749 -1.5943287187 -0.6730755844 0 -0.6763618033 2.2082470922 -0.872811166 0 -0.671112512 3.134271834 -1.1308763674 0 -0.0017533146 2.1087857215 -0.1623640292 0 1.7881004139 -1.1976772874 1.1039639079 0 0.8962946256 -1.1427641519 1.5169635011 0 2.3169713458 -1.7684099747 1.6694034652 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:-.8875,-.3762,-2.188;-.0595,-.8856,-2.1056;-.6366,.552,-2.0618;1.6689,.985,1.0206;-.6551,-.5183,2.1035;-1.3277,-.3841,1.3669;-2.2759,.0036,.1188;-1.9078,-.3847,-.7093;-1.1377,-.8398,2.8705;-2.1514,.9511,-.0473;.986,1.6402,1.2231;.3775,1.1397,1.7931;1.4967,-1.7371,-1.622;2.331,-1.622,-2.0845;1.6801,-1.5943,-.6731;-.6764,2.2082,-.8728;-.6711,3.1343,-1.1309;-.0018,2.1088,-.1624;1.7881,-1.1977,1.104;.8963,-1.1428,1.517;2.317,-1.7684,1.6694; 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/ CONF106 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 35 388.5576826470 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) -0.0177607614 0.000000 0.975632 0.000000 0.969704 1.549732 0.000000 4.322355 4.032350 3.873507 0.000000 4.300117 4.266878 4.300684 2.972142 0.000000 3.582081 3.730745 3.620829 3.312734 1.006466 0.000000 2.719084 3.263646 2.782691 4.163844 2.615018 1.614658 0.000000 1.796537 2.369964 2.079100 4.202581 3.082088 2.155792 0.986000 0.000000 5.085822 5.091762 5.149353 3.824763 0.961501 1.582532 3.094906 3.689902 0.000000 2.818141 3.462155 2.551972 3.966897 3.003988 2.112158 0.969918 1.510656 3.570453 0.000000 4.383089 4.307372 3.822067 0.967725 2.850849 3.077644 3.812867 4.026051 3.657040 3.454347 0.000000 4.443775 4.415095 4.029199 1.512793 1.977740 2.326213 3.336784 3.716001 2.715617 3.133347 0.972486 0.000000 2.802989 1.838663 3.159795 3.797726 4.471524 4.329118 4.504767 3.775241 5.284593 4.797377 4.445367 4.603415 0.000000 3.452763 2.501475 3.678787 4.108135 5.260669 5.179909 5.359233 4.624919 6.098846 5.555516 4.836463 5.145837 0.960930 0.000000 3.220417 2.362314 3.449953 3.085725 3.784185 3.830534 4.339382 3.786470 4.589739 4.642319 3.813030 3.905609 0.976926 1.554592 0.000000 2.907502 3.387107 2.039274 3.252901 4.036471 3.487289 2.898672 2.875202 4.849291 2.106631 2.734839 3.059345 4.566102 5.018318 4.477976 0.000000 3.672552 4.181378 2.745213 3.837131 4.878827 4.364562 3.733384 3.753741 5.658778 2.851665 3.243450 3.691569 5.354529 5.704776 5.300691 0.961326 0.000000 3.326069 3.570179 2.536673 2.335210 3.530256 3.211168 3.111679 3.185895 4.379791 2.444320 1.764933 2.215154 4.377981 4.801604 4.099077 0.984746 1.561307 0.000000 4.320929 3.716503 4.354615 2.187554 2.725746 3.230989 4.350816 4.196274 3.436377 4.632744 2.951402 2.815690 2.794017 3.262112 1.823971 4.645593 5.459672 3.967349 0.000000 4.182830 3.755360 4.246134 2.317503 1.772199 2.354619 3.651258 3.659789 2.461856 4.014915 2.799822 2.356908 3.250619 3.906275 2.369492 4.406081 5.268857 3.768184 0.984328 0.000000 5.204435 4.547269 5.294320 2.902144 3.253337 3.910424 5.161269 5.042000 3.773503 5.505370 3.686301 3.497717 3.392176 3.756822 2.433752 5.588980 6.387997 4.874885 0.961854 1.559805 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:.996,2.1318,.4313;.0473,2.2752,.2549;1.3535,1.7281,-.3746;-.8986,-1.1659,-1.6224;-.4059,-1.8548,1.2265;.3696,-1.2487,1.4369;1.6417,-.2608,1.5501;1.3497,.6713,1.4159;-.4536,-2.5063,1.9321;2.1822,-.4036,.7575;-.0424,-1.6156,-1.5909;-.0558,-2.0315,-.712;-1.7577,2.1999,-.0874;-2.1785,2.6548,-.8219;-2.0569,1.2707,-.1246;2.0942,.0655,-1.2944;2.7338,.0085,-2.0098;1.3458,-.5271,-1.536;-2.3634,-.5274,-.1284;-1.7815,-.9946,.5135;-3.2582,-.8399,.0355; 1.1543848 1.0875920 0.8448907 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= 2.98D-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 -535.326002272267 -535.341785203475 -0.015782931208 -535.341889291117 -0.000104087642 -535.341955910321 -0.000066619204 -535.341970111991 -0.000014201670 -535.341970318182 -0.000000206192 -535.341970354167 -0.000000035985 -535.341970358883 -0.000000004716 -535.341970358891 -0.000000000009 -535.341970359 9 5.335469719565e+02 -2.043531920479e+03 5.861030562781e+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. PT494S Mon Apr 24 13:16:02 2023 -19.14973 -19.14028 -19.13169 -19.12965 -19.12678 -19.11574 -19.09961 -1.04251 -1.02828 -1.02236 -1.01557 -1.01189 -1.00156 -0.98370 -0.56635 -0.55267 -0.54408 -0.54199 -0.53239 -0.51741 -0.51294 -0.44712 -0.43358 -0.41896 -0.40558 -0.39395 -0.38451 -0.36145 -0.34562 -0.34094 -0.32911 -0.32764 -0.32042 -0.31699 -0.29585 -0.00951 0.02356 0.02848 0.04589 0.06805 0.08156 0.09401 0.10580 0.10914 0.12359 0.13675 0.13851 0.15180 0.15567 0.15795 0.16339 0.16905 0.18313 0.19244 0.19758 0.19910 0.21127 0.22117 0.23061 0.23564 0.24088 0.24862 0.25141 0.25550 0.26098 0.26789 0.27068 0.28684 0.29117 0.30011 0.31545 0.32215 0.35206 0.38142 0.39854 0.41809 0.43924 0.45500 0.47699 0.47834 0.49820 0.49965 0.51346 0.51914 0.52510 0.54096 0.54432 0.54544 0.56338 0.57518 0.59653 0.60551 0.61504 0.63336 0.64867 0.65791 0.67948 0.69867 0.71979 0.72970 0.74128 0.76985 0.77313 0.78173 0.79405 0.80922 0.81647 0.82438 0.83156 0.83834 0.85096 0.86375 0.87362 0.88466 0.89513 0.89766 0.91545 0.91844 0.92909 0.93197 0.93453 0.94470 0.95622 0.96657 0.98620 1.00187 1.00786 1.01089 1.02171 1.02505 1.03198 1.05671 1.06426 1.07651 1.08786 1.09095 1.11227 1.11903 1.12597 1.13288 1.13763 1.15131 1.16224 1.17470 1.17843 1.19296 1.19993 1.22134 1.22782 1.24097 1.26363 1.27752 1.28129 1.29972 1.30778 1.33873 1.34087 1.35612 1.36297 1.37640 1.39022 1.40685 1.41481 1.44311 1.46846 1.49709 1.50470 1.52850 1.53575 1.54592 1.56174 1.58231 1.60660 1.61369 1.63698 1.66801 1.67890 1.69480 1.74005 1.78116 1.79467 1.81961 1.83585 1.84817 1.89222 1.90664 1.94688 1.97539 2.03053 2.05743 2.12307 2.14391 2.18876 2.20000 2.22603 2.28508 2.65002 2.66092 2.67041 2.71159 2.71648 2.73986 2.77482 2.81362 2.83652 2.85085 2.87801 2.91133 2.91536 2.95007 3.07986 3.08175 3.11390 3.12586 3.17324 3.17960 3.19849 3.21879 3.24466 3.27155 3.29244 3.31010 3.32417 3.33473 3.34282 3.35797 3.37460 3.38759 3.40706 3.41057 3.42709 3.42921 3.44676 3.45182 3.46690 3.48159 3.48738 3.49484 3.50677 3.51384 3.51734 3.52934 3.55444 3.57604 3.65142 3.75414 3.79971 3.80986 3.84755 3.86805 3.90733 3.93626 3.98659 4.00552 4.02011 4.02923 4.06646 4.10310 4.10929 4.14094 4.15438 4.18367 4.19989 4.21024 4.24997 4.27900 4.30883 4.32484 4.34689 4.36285 4.37853 4.38292 4.39156 4.60943 4.63111 4.63685 4.64729 4.68601 4.68916 4.71503 4.80702 4.81158 4.82879 4.83468 4.84424 4.86537 4.89391 5.02777 5.05767 5.06286 5.07041 5.08272 5.12057 5.14149 5.15229 5.15822 5.17336 5.17982 5.19309 5.20558 5.22966 5.24937 5.26164 5.26586 5.26992 5.28598 5.29362 5.29861 5.31435 5.34008 5.34979 5.36956 5.37669 5.40954 5.41469 5.43040 5.44425 5.44709 5.46762 5.47575 5.47875 5.49508 5.52631 5.54609 5.55705 5.57318 5.57980 5.59257 5.59503 5.60695 5.61329 5.62887 5.64923 5.69338 5.70884 5.73980 5.74521 5.76208 5.77441 5.79209 5.80723 5.86416 5.89427 6.89422 6.94554 6.96115 6.97306 6.99161 7.00652 7.01983 7.02134 7.02943 7.04464 7.05883 7.06702 7.09031 7.11977 14.34086 14.34729 14.35825 14.36466 14.37272 14.38573 14.38878 14.40409 14.40587 14.40810 14.41333 14.42287 14.42682 14.43724 14.44217 14.45884 14.46607 14.46724 14.47152 14.49684 14.53452 14.64696 14.65394 14.66044 14.66229 14.66752 14.68270 14.71626 15.03396 15.04277 15.07162 15.07522 15.09273 15.09814 15.10901 49.97503 49.99403 50.00669 50.03020 50.04026 50.05405 50.07213 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 -0.713408 0.417104 0.313611 0.280561 -0.768917 0.523962 -0.645359 0.370116 0.260324 0.265265 -0.590859 0.301003 -0.664447 0.230924 0.423040 -0.694185 0.261994 0.447020 -0.673800 0.405518 0.250534 -0.00000 -2.8763 -2.5379 -1.6233 4.1653 -36.2592 -48.8604 -45.8984 -0.7843 -4.9922 -10.9362 7.4135 -5.1877 -2.2257 -0.7843 -4.9922 -10.9362 -25.8245 -19.9944 -4.5846 -17.5213 -9.9581 -25.3323 -1.5539 -0.6744 4.7159 9.8013 -568.7901 -684.9042 -376.0588 18.9440 -46.5695 -34.9062 -93.3288 -43.3626 -39.9122 -226.5780 -166.5133 -163.0249 -24.8822 10.5646 0.9781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3419704 RMSD=9.247e-09 Dipole=1.1968377,0.0778793,1.1166815 Quadrupole=-0.6549606,0.6252262,0.0297343,-5.1883194,-4.2328602,-7.679573 PG=C01 [X(H14O7)] 0 -0.8874705636 -0.3761920394 -2.1879817751 0 -0.0595030835 -0.8856465414 -2.1056140492 0 -0.6365923159 0.5519633476 -2.0618364039 0 1.6688864635 0.9850334253 1.0205777723 0 -0.6550760925 -0.5183321277 2.1034977137 0 -1.3277133944 -0.3841398488 1.3669339366 0 -2.2758929147 0.003611742 0.1188453226 0 -1.907812532 -0.3847418419 -0.7093422801 0 -1.1376508109 -0.8397984184 2.8704828357 0 -2.1514343365 0.9510620754 -0.0472554518 0 0.9860411454 1.6401515528 1.2231445497 0 0.3774547112 1.1396807515 1.7931269085 0 1.4966940302 -1.7371179853 -1.6219519957 0 2.3310474209 -1.6219903774 -2.0845377814 0 1.6800750749 -1.5943287187 -0.6730755844 0 -0.6763618033 2.2082470922 -0.872811166 0 -0.671112512 3.134271834 -1.1308763674 0 -0.0017533146 2.1087857215 -0.1623640292 0 1.7881004139 -1.1976772874 1.1039639079 0 0.8962946256 -1.1427641519 1.5169635011 0 2.3169713458 -1.7684099747 1.6694034652