Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF45 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:-.445,.4929,-1.9144;.0809,-.1878,-2.3827;.2142,.9559,-1.3728;1.4903,-.791,.2041;-1.8953,.4457,2.237;-1.8728,-.0399,1.3816;-1.6569,-.9064,-.0781;-1.2635,-.3374,-.8045;-1.7947,-.2225,2.9172;-2.4523,-1.2978,-.4433;1.2697,-1.726,.057;.3158,-1.7608,.1979;1.2043,-1.5792,-2.6743;1.355,-1.7604,-1.7218;.8364,-2.3846,-3.0393;1.4838,1.1374,.1067;1.0339,1.5505,.8878;2.344,1.5527,.0294;.1577,2.1407,2.156;-.2241,3.0058,1.997;-.6114,1.5279,2.2548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071393/Gau-40775.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071393/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF45/ #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/ CONF45 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 2 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9794 0.9707 1.6098 1.8119 0.9719 1.9308 0.984 0.9588 1.6792 1.7111 1.0031 0.9588 0.9648 1.7812 0.9812 0.9578 0.9915 0.9583 1.6506 0.9589 0.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 11 6 6 9 6 6 8 4 4 12 2 2 14 11 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 10 12 14 14 14 15 15 13 17 18 18 20 21 21 103.505 104.134 101.9224 160.6654 162.2649 105.684 108.0441 111.1855 112.3365 115.2816 106.3197 103.7088 99.1329 101.0936 94.6314 117.9646 105.8814 163.4435 112.2058 115.7144 106.8802 113.9893 105.5551 105.4359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 5 1 16 5 5 1 16 5 6 8 17 21 6 8 17 21 7 7 19 19 7 7 19 19 16 4 7 1 16 4 7 1 -1 -1 -1 -1 -2 -2 -2 -2 175.1893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6528 174.3282 173.4681 176.2739 181.7753 180.1567 180.1983 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 3 8 2 2 3 3 1 1 16 16 11 11 9 9 21 21 6 6 9 9 4 12 2 15 4 4 18 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 11 11 13 13 16 16 16 16 2 2 7 7 7 7 13 13 11 11 16 16 7 7 7 7 19 19 19 19 14 14 14 14 19 19 19 19 13 13 6 10 6 10 14 15 12 14 17 18 8 10 8 10 17 20 17 20 13 13 11 11 20 21 20 21 54.837 -51.3976 145.7978 -84.249 39.384 169.3372 3.0532 113.776 -51.1425 52.733 101.6658 -135.3306 -149.5548 87.1751 -32.2725 -155.5427 -14.5977 104.8063 100.2861 -140.3099 -58.2343 47.7946 5.7481 -115.061 -154.0489 -39.86 77.0199 -168.7911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 385.6646085146 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00122 0.00183 0.00378 0.00483 0.00582 0.00606 0.00760 0.01144 0.01429 0.01833 0.01883 0.02230 0.02748 0.03087 0.03340 0.04028 0.04226 0.04668 0.05221 0.06123 0.06208 0.06693 0.06853 0.07612 0.07794 0.08289 0.08797 0.09087 0.09275 0.10060 0.11294 0.12387 0.12738 0.14028 0.15705 0.15958 0.17586 0.18964 0.19956 0.23019 0.32882 0.41711 0.47048 0.48499 0.49876 0.50156 0.51978 0.52794 0.53458 0.53994 0.55551 0.55806 0.55860 0.55959 0.56835 0.58383 -5.62972063e-08 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 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 1.84623 1.84137 3.12757 3.51934 1.84099 3.66503 1.85753 1.81718 3.26052 3.32944 1.89299 1.81758 1.83387 3.39301 1.85828 1.81468 1.86957 1.81769 3.21904 1.81677 1.86347 1.80754 1.84746 1.80374 2.69163 2.82932 1.85428 1.93352 2.05237 2.00705 2.06656 1.86285 1.81290 1.74342 1.79543 1.68714 2.42338 1.87533 2.78752 1.97663 2.03818 1.86657 2.12704 1.84720 1.85547 3.02900 2.96064 2.96572 2.99777 3.10948 3.15179 3.10436 3.19154 0.85345 -1.03819 2.47660 -1.40462 0.60862 3.01058 0.27291 2.47788 -1.05990 0.79048 1.98236 -2.12081 -2.58454 1.45165 -0.37243 -2.61943 -0.40979 1.84405 1.69408 -2.33527 -0.78018 1.08429 -0.20816 -2.76060 -2.61838 -0.53950 1.38057 -2.82373 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00010 -0.00000 -0.00000 -0.00011 -0.00007 -0.00000 -0.00000 -0.00001 0.00013 -0.00002 -0.00001 0.00000 -0.00001 -0.00010 -0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00010 0.00001 -0.00000 0.00004 0.00018 0.00014 0.00013 -0.00001 -0.00001 -0.00002 -0.00023 0.00008 0.00039 0.00000 0.00007 0.00008 0.00006 -0.00000 0.00000 0.00005 -0.00001 -0.00011 0.00005 -0.00005 -0.00014 0.00007 -0.00000 -0.00007 -0.00008 0.00051 0.00054 -0.00012 0.00017 -0.00016 0.00013 -0.00077 -0.00026 0.00045 0.00020 -0.00043 -0.00031 0.00020 -0.00005 0.00044 0.00019 -0.00042 -0.00045 -0.00027 -0.00029 -0.00051 -0.00058 0.00069 0.00013 0.00042 0.00044 0.00030 0.00032 0.00001 -0.00004 -0.00023 -0.00044 -0.00001 -0.00024 -0.00000 -0.00001 -0.00008 -0.00011 0.00001 -0.00001 -0.00003 -0.00015 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00006 0.00003 0.00008 0.00002 -0.00006 -0.00002 0.00001 0.00011 0.00007 -0.00001 0.00002 0.00002 0.00011 -0.00010 -0.00004 -0.00019 -0.00002 0.00001 -0.00009 0.00008 -0.00002 0.00017 -0.00005 -0.00010 -0.00014 0.00007 0.00007 0.00017 0.00025 0.00012 -0.00001 -0.00028 -0.00022 -0.00034 0.00009 0.00018 -0.00002 0.00007 0.00010 -0.00018 0.00020 0.00013 -0.00027 -0.00030 -0.00031 -0.00033 -0.00014 -0.00016 0.00027 0.00041 0.00043 0.00057 -0.00038 -0.00035 0.00031 0.00059 0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00004 -0.00025 -0.00048 -0.00002 -0.00013 -0.00001 -0.00001 -0.00019 -0.00018 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00009 -0.00001 0.00000 0.00010 0.00006 0.00004 -0.00007 -0.00005 -0.00002 0.00006 0.00029 0.00022 0.00012 0.00000 0.00002 0.00008 -0.00033 0.00005 0.00020 -0.00002 0.00009 -0.00001 0.00014 -0.00002 0.00018 0.00001 -0.00011 -0.00025 0.00012 0.00002 0.00004 0.00032 0.00012 -0.00008 -0.00037 0.00029 0.00019 -0.00004 0.00034 -0.00018 0.00020 -0.00068 -0.00045 0.00065 0.00033 -0.00070 -0.00061 -0.00012 -0.00039 0.00030 0.00003 -0.00016 -0.00004 0.00016 0.00028 -0.00089 -0.00093 0.00100 0.00073 0.00045 0.00041 0.00031 0.00028 1.84623 1.84133 3.12732 3.51886 1.84096 3.66490 1.85753 1.81716 3.26032 3.32925 1.89299 1.81757 1.83383 3.39299 1.85826 1.81466 1.86955 1.81767 3.21895 1.81676 1.86347 1.80764 1.84752 1.80378 2.69156 2.82927 1.85425 1.93358 2.05266 2.00727 2.06668 1.86286 1.81292 1.74350 1.79510 1.68719 2.42358 1.87532 2.78761 1.97662 2.03832 1.86656 2.12722 1.84721 1.85537 3.02875 2.96076 2.96575 2.99781 3.10980 3.15191 3.10428 3.19117 0.85374 -1.03800 2.47656 -1.40428 0.60844 3.01078 0.27223 2.47743 -1.05925 0.79081 1.98166 -2.12142 -2.58466 1.45126 -0.37213 -2.61940 -0.40994 1.84401 1.69424 -2.33500 -0.78107 1.08336 -0.20717 -2.75987 -2.61794 -0.53908 1.38089 -2.82345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.001203 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.814884e-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 1 1 1 2 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.977 0.9744 1.655 1.8624 0.9742 1.9395 0.983 0.9616 1.7254 1.7619 1.0017 0.9618 0.9704 1.7955 0.9834 0.9603 0.9893 0.9619 1.7034 0.9614 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 11 6 6 9 6 6 8 4 4 12 2 2 14 11 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 10 12 14 14 14 15 15 13 17 18 18 20 21 21 103.5644 105.8519 103.3469 154.219 162.108 106.2422 110.7827 117.5923 114.9956 118.405 106.7336 103.8715 99.8905 102.8704 96.6661 138.8493 107.4488 159.7133 113.2528 116.7793 106.9469 121.8707 105.8368 106.3108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 5 1 16 5 5 1 16 6 8 17 21 6 8 17 7 7 19 19 7 7 19 16 4 7 1 16 4 7 -1 -1 -1 -1 -2 -2 -2 173.5487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.632 169.9235 171.7597 178.16 180.5841 177.8668 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 3 8 2 2 3 3 1 1 16 16 11 11 9 9 21 21 6 6 9 9 4 12 2 15 4 4 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 11 11 13 13 16 16 16 2 2 7 7 7 7 13 13 11 11 16 16 7 7 7 7 19 19 19 19 14 14 14 14 19 19 19 13 13 6 10 6 10 14 15 12 14 17 18 8 10 8 10 17 20 17 20 13 13 11 11 20 21 20 48.8989 -59.484 141.8987 -80.479 34.8712 172.4934 15.6364 141.9719 -60.7276 45.2914 113.5811 -121.5133 -148.0834 83.1735 -21.3389 -150.082 -23.4791 105.6561 97.0634 -133.8014 -44.701 62.1254 -11.9269 -158.1707 -150.0223 -30.911 79.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178146619 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:-.445,.4929,-1.9144;.0809,-.1878,-2.3827;.2142,.9559,-1.3728;1.4903,-.791,.204;-1.8953,.4457,2.237;-1.8728,-.0399,1.3816;-1.6569,-.9064,-.0781;-1.2635,-.3374,-.8045;-1.7947,-.2225,2.9172;-2.4523,-1.2978,-.4433;1.2697,-1.726,.057;.3158,-1.7608,.1979;1.2043,-1.5792,-2.6743;1.355,-1.7604,-1.7218;.8364,-2.3846,-3.0393;1.4838,1.1374,.1067;1.0339,1.5505,.8877;2.344,1.5527,.0294;.1577,2.1407,2.156;-.2241,3.0058,1.997;-.6114,1.5279,2.2548; 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0.000000 0.976980 0.000000 0.974412 1.533141 0.000000 3.088637 3.036549 2.605842 0.000000 4.466640 5.134001 4.255909 3.885328 0.000000 3.721570 4.338431 3.666920 3.432669 0.982965 0.000000 2.646526 3.038254 2.981317 3.069118 2.740514 1.761862 0.000000 1.655041 2.139391 2.105518 2.908725 3.272530 2.366248 1.001726 0.000000 5.143944 5.702257 4.930990 4.064537 0.961608 1.555528 3.153756 3.847337 0.000000 3.137932 3.459558 3.681265 3.941677 3.336928 2.375186 0.961823 1.575873 3.696145 0.000000 3.365625 3.141882 3.144085 0.974207 4.151747 3.572998 2.914414 2.923078 4.201697 3.652077 0.000000 3.111940 3.048853 3.075021 1.531062 3.508774 2.806643 2.015492 2.231326 3.583954 2.726566 0.970441 0.000000 2.774817 1.862355 2.975461 2.982710 6.121100 5.334140 3.977919 3.395394 6.455829 4.382427 2.739170 3.052571 0.000000 2.914328 2.204665 2.960788 2.184908 5.492278 4.750181 3.537741 3.142234 5.723583 4.051435 1.795505 2.223024 0.983361 0.000000 3.606975 2.661535 3.909329 3.743629 6.868464 6.044634 4.582413 4.095381 7.137523 4.849429 3.319669 3.623139 0.960286 1.566990 0.000000 2.842696 3.160144 1.916964 1.939451 4.022130 3.789538 3.802507 3.310494 4.521131 4.719870 2.882126 3.164105 3.822749 3.433207 4.755506 0.000000 3.331552 3.852787 2.450573 2.501051 3.445871 3.429500 3.882665 3.526920 3.989615 4.813451 3.426705 3.537109 4.706387 4.263543 5.639485 0.989332 0.000000 3.519826 3.709200 2.569347 2.523435 4.889988 4.725889 4.740442 4.209804 5.348655 5.648938 3.461957 3.926867 4.145550 3.833532 5.045949 0.961881 1.568042 0.000000 4.441866 5.152757 3.732472 3.763012 2.704234 3.145679 4.291440 4.203891 3.274998 5.144654 4.554998 4.416325 6.192805 5.684693 7.108329 2.682678 1.703443 3.187471 0.000000 4.767015 5.573274 4.103153 4.596968 3.151951 3.628235 4.790411 4.635421 3.833871 5.566353 5.392607 5.197113 6.803260 6.388816 7.737724 3.312576 2.356991 3.751335 0.961395 0.000000 4.346445 5.072226 3.800936 3.664836 1.725391 2.268647 3.643438 3.749808 2.332086 4.445383 4.299735 3.979352 6.122914 5.555298 6.994596 3.045494 2.188822 3.743501 0.986107 1.558589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1699,-.0942,-1.6664;-2.0702,-.1255,-1.2883;-.7205,-.8518,-1.2498;-.6007,-.547,1.3354;2.6058,1.3501,.2333;1.694,1.6177,-.0179;-.0007,1.9132,-.3986;-.4335,1.2155,-.9725;2.7643,1.7212,1.1062;-.2443,2.7667,-.7691;-1.1114,.2052,1.6854;-.7389,.9738,1.2246;-3.301,-.2499,.1038;-2.6695,-.0561,.8322;-4.1508,.1215,.353;.171,-1.8494,.1231;1.1532,-1.7684,.0365;-.0192,-2.775,.303;2.7941,-1.3285,-.0874;3.3115,-1.5146,-.8761;2.8207,-.3506,.0369; 1.6436840 0.8200438 0.7077079 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.99D-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 4.01961160e-01 5.15892819e-01 -3.34010683e-02 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 -0.001137010 0.000857092 -0.000174184 0.000975054 -0.000296992 -0.001633930 0.002483836 0.001737822 0.001201746 0.000362694 0.003270439 0.001250555 0.000471559 0.002437261 0.000614825 -0.000393696 -0.001743633 -0.001280897 0.002507525 -0.000601516 0.002384544 -0.000448905 -0.000050036 -0.001646234 -0.000838286 -0.002458524 0.002699440 -0.002728313 -0.001621499 -0.001123174 0.002098565 -0.001541494 -0.001545123 -0.004444218 0.000013720 0.001274271 -0.000287794 0.003607666 -0.001323448 0.000736395 -0.001883165 0.002256541 -0.000090930 -0.003547231 -0.002226356 -0.002249888 -0.003920223 -0.002853539 0.000844552 0.001081103 0.001211262 0.003235923 0.001715492 -0.000278315 0.001606767 -0.000735157 0.000004945 -0.001192212 0.003427275 0.000618526 -0.001511619 0.000251601 0.000568545 0.004444218 0.001858759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322184326361 -535.322185295572 -0.000000969211 -535.322185270363 0.000000025208 -535.322185325669 -0.000000055305 -535.322185325988 -0.000000000319 -535.322185326051 -0.000000000063 -535.322185326049 0.000000000002 -535.322185326 7 5.336100998325e+02 -2.035621740858e+03 5.820962892745e+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) PT5193.100S Mon Apr 24 13:03:55 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 -0.633013 0.370485 0.320563 0.343108 -0.669549 0.415961 -0.746776 0.403810 0.262654 0.289662 -0.600449 0.300055 -0.650204 0.365027 0.263638 -0.782090 0.454697 0.291018 -0.679807 0.265498 0.415712 -0.00000 -19.14006 -19.13902 -19.13492 -19.13232 -19.11887 -19.11464 -19.11412 -1.03727 -1.02978 -1.02514 -1.01223 -1.01167 -1.00298 -0.99498 -0.55878 -0.55394 -0.54835 -0.54342 -0.53844 -0.52587 -0.51830 -0.44559 -0.44191 -0.40613 -0.40289 -0.39145 -0.38393 -0.36351 -0.33913 -0.33747 -0.33279 -0.32776 -0.32158 -0.31048 -0.30876 -0.00467 0.02608 0.03004 0.04891 0.05503 0.08293 0.09637 0.11257 0.11609 0.12242 0.12517 0.14238 0.14360 0.14675 0.16961 0.17220 0.18585 0.18848 0.19072 0.19506 0.20539 0.21756 0.22237 0.22937 0.23145 0.23907 0.24365 0.25189 0.25408 0.26893 0.27834 0.28050 0.28685 0.29564 0.31437 0.31905 0.32811 0.35539 0.38778 0.41742 0.43393 0.48096 0.49485 0.50173 0.50757 0.52632 0.54427 0.55541 0.56013 0.57235 0.57969 0.58809 0.61240 0.61695 0.63096 0.64272 0.90944 0.92949 0.94332 0.95795 0.97174 0.98194 0.99124 1.00854 1.00988 1.01686 1.02642 1.03230 1.05085 1.05381 1.06389 1.06668 1.08069 1.08519 1.10169 1.11932 1.12085 1.19701 1.22380 1.24548 1.26339 1.28292 1.28743 1.29460 1.31887 1.32195 1.33007 1.35091 1.37255 1.38042 1.39132 1.41412 1.43429 1.44523 1.46601 1.47704 1.49217 1.55235 1.55503 1.59451 1.59961 1.60562 1.61608 1.67240 1.69473 1.70945 1.73137 1.75630 1.77854 1.79505 1.82525 1.84577 2.00958 2.01541 2.01979 2.03312 2.03888 2.15902 2.19876 2.24371 2.27667 2.29345 2.30864 2.32866 2.36337 2.43851 2.45804 2.48108 2.48940 2.50619 2.52243 2.63354 2.65675 2.67428 2.68926 2.70757 2.74042 2.76420 2.78113 2.80669 3.07259 3.08030 3.09439 3.10258 3.11485 3.11773 3.12188 3.13113 3.13812 3.15311 3.16212 3.16990 3.18759 3.20734 3.28857 3.29429 3.30932 3.31833 3.32027 3.35983 3.36993 3.65492 3.67825 3.69367 3.71107 3.73060 3.73445 3.77985 3.87534 3.89104 3.89899 3.91093 3.92262 3.93441 3.93951 4.96371 4.97431 4.98180 4.99667 5.00964 5.03384 5.05299 5.35569 5.37148 5.38313 5.40434 5.42046 5.44724 5.47963 5.63528 5.64786 5.65363 5.65654 5.66921 5.67746 5.68992 49.85990 49.86121 49.88492 49.90803 49.91370 49.91983 49.97376 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 -0.611480 0.343390 0.324314 0.337210 -0.669639 0.406677 -0.745787 0.396212 0.266197 0.294261 -0.604136 0.313124 -0.664478 0.354182 0.285208 -0.760664 0.441657 0.289126 -0.680720 0.271602 0.413744 -0.00000 2.43290441e-01 3.56551192e-01 1.31001402e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6184 0.9063 0.0033 1.0971 -42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655 1.1933 8.7648 -9.9581 -4.0303 -2.0770 1.5655 -29.1208 0.8664 -0.3158 -0.2979 10.6451 2.8854 18.0708 3.1739 -2.3447 17.2343 -974.0884 -351.3230 -345.5530 -76.4175 -62.4433 -6.6888 -16.7320 3.9992 0.5341 -295.1441 -224.9050 -113.3590 54.7200 4.2021 3.2049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3221853 1.952E-9 1.01E-5 0.3023743,3.2980437,-3.6004179,5.5586444,-1.6999656,3.9994673 C01 [X(H14O7)] -0.3579772 -0.0920174 0.2229481 0.000017976 -0.000004669 0.000033540 0.000004206 -0.000012172 -0.000008750 -0.000014767 -0.000002542 -0.000012005 0.000016130 -0.000005007 0.000001802 -0.000001995 0.000003974 0.000005290 0.000007725 -0.000004997 0.000006300 -0.000015597 0.000007347 -0.000004034 0.000004403 0.000007277 -0.000010629 -0.000006186 -0.000002005 -0.000006355 0.000003079 -0.000000500 0.000001737 -0.000019556 0.000011604 -0.000002335 0.000016704 0.000000790 -0.000011319 -0.000024095 0.000005178 -0.000008928 0.000013037 0.000004980 0.000013317 0.000002463 0.000000702 0.000007357 -0.000000172 0.000001517 -0.000002154 0.000003075 -0.000018980 -0.000002340 -0.000006723 0.000001375 0.000003758 0.000013854 0.000013554 -0.000001672 -0.000010851 -0.000006377 0.000009951 -0.000002711 -0.000001050 -0.000012532 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:-.4412,.5123,-1.9306;.0542,-.1569,-2.4417;.2435,.9305,-1.3776;1.3073,-.8076,.2466;-1.7555,.3552,2.3354;-1.8223,-.1053,1.4696;-1.7406,-.8942,-.1037;-1.3502,-.3353,-.8377;-1.6463,-.3328,2.9982;-2.5404,-1.2952,-.4566;1.044,-1.7324,.09;.0776,-1.7172,.1775;1.2515,-1.57,-2.6365;1.2832,-1.8244,-1.6871;1.343,-2.3742,-3.1533;1.4822,1.1162,.0736;1.0737,1.6146,.8243;2.3725,1.4618,-.041;.1589,2.252,2.1121;-.2598,3.1158,2.0585;-.5653,1.6029,2.275; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF45 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:-.4412,.5123,-1.9306;.0542,-.1569,-2.4417;.2435,.9305,-1.3776;1.3073,-.8076,.2466;-1.7555,.3552,2.3354;-1.8223,-.1053,1.4696;-1.7406,-.8942,-.1037;-1.3502,-.3353,-.8377;-1.6463,-.3328,2.9982;-2.5404,-1.2952,-.4566;1.044,-1.7324,.09;.0776,-1.7172,.1775;1.2515,-1.57,-2.6365;1.2832,-1.8244,-1.6871;1.343,-2.3742,-3.1533;1.4822,1.1162,.0736;1.0737,1.6146,.8243;2.3725,1.4618,-.041;.1589,2.252,2.1121;-.2598,3.1158,2.0585;-.5653,1.6029,2.275; Optimization 7H2O-solo/ CONF45 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/CONF45/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 2 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.977 0.9744 1.655 1.8624 0.9742 1.9395 0.983 0.9616 1.7254 1.7619 1.0017 0.9618 0.9704 1.7955 0.9834 0.9603 0.9893 0.9619 1.7034 0.9614 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 11 6 6 9 6 6 8 4 4 12 2 2 14 11 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 10 12 14 14 14 15 15 13 17 18 18 20 21 21 103.5644 105.8519 103.3469 154.219 162.108 106.2422 110.7827 117.5923 114.9956 118.405 106.7336 103.8715 99.8905 102.8704 96.6661 138.8493 107.4488 159.7133 113.2528 116.7793 106.9469 121.8707 105.8368 106.3108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 5 1 16 5 5 1 16 5 6 8 17 21 6 8 17 21 7 7 19 19 7 7 19 19 16 4 7 1 16 4 7 1 -1 -1 -1 -1 -2 -2 -2 -2 173.5487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.632 169.9235 171.7597 178.16 180.5841 177.8668 182.8618 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 3 8 2 2 3 3 1 1 16 16 11 11 9 9 21 21 6 6 9 9 4 12 2 15 4 4 18 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 11 11 13 13 16 16 16 16 2 2 7 7 7 7 13 13 11 11 16 16 7 7 7 7 19 19 19 19 14 14 14 14 19 19 19 19 13 13 6 10 6 10 14 15 12 14 17 18 8 10 8 10 17 20 17 20 13 13 11 11 20 21 20 21 48.8989 -59.484 141.8987 -80.479 34.8712 172.4934 15.6364 141.9719 -60.7276 45.2914 113.5811 -121.5133 -148.0834 83.1735 -21.3389 -150.082 -23.4791 105.6561 97.0634 -133.8014 -44.701 62.1254 -11.9269 -158.1707 -150.0223 -30.911 79.1011 -161.7876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00054 0.00065 0.00111 0.00148 0.00182 0.00252 0.00360 0.00436 0.00491 0.00735 0.00850 0.00959 0.00995 0.01081 0.01207 0.01537 0.01595 0.01771 0.01774 0.01892 0.01939 0.02022 0.02087 0.02283 0.02363 0.02482 0.02528 0.02636 0.02855 0.03650 0.04247 0.05659 0.06649 0.07104 0.07166 0.07544 0.08456 0.09973 0.11916 0.13718 0.19868 0.29573 0.41192 0.44020 0.45378 0.46111 0.47038 0.47986 0.49250 0.49849 0.50062 0.54091 0.54120 0.54151 0.54220 0.54574 Angle between quadratic step and forces= 75.99 degrees. 1 2 3 0.00133529 0.00000174 0.00000000 0.00000200 0.00000028 0.00000028 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 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 1.84623 1.84137 3.12757 3.51934 1.84099 3.66503 1.85753 1.81718 3.26052 3.32944 1.89299 1.81758 1.83387 3.39301 1.85828 1.81468 1.86957 1.81769 3.21904 1.81677 1.86347 1.80754 1.84746 1.80374 2.69163 2.82932 1.85428 1.93352 2.05237 2.00705 2.06656 1.86285 1.81290 1.74342 1.79543 1.68714 2.42338 1.87533 2.78752 1.97663 2.03818 1.86657 2.12704 1.84720 1.85547 3.02900 2.96064 2.96572 2.99777 3.10948 3.15179 3.10436 3.19154 0.85345 -1.03819 2.47660 -1.40462 0.60862 3.01058 0.27291 2.47788 -1.05990 0.79048 1.98236 -2.12081 -2.58454 1.45165 -0.37243 -2.61943 -0.40979 1.84405 1.69408 -2.33527 -0.78018 1.08429 -0.20816 -2.76060 -2.61838 -0.53950 1.38057 -2.82373 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00078 -0.00117 -0.00001 -0.00036 0.00001 -0.00001 -0.00017 -0.00040 0.00008 -0.00001 -0.00002 -0.00081 0.00006 -0.00001 -0.00003 -0.00001 0.00014 -0.00000 0.00002 0.00024 -0.00014 0.00050 0.00011 -0.00074 0.00001 -0.00047 0.00069 0.00048 0.00033 0.00005 0.00010 0.00050 -0.00062 0.00014 0.00148 0.00003 0.00014 -0.00071 0.00063 -0.00014 0.00062 0.00021 -0.00019 -0.00020 -0.00014 0.00064 0.00036 0.00036 0.00028 0.00006 -0.00080 0.00116 0.00057 0.00075 0.00192 0.00039 0.00156 -0.00246 -0.00073 0.00365 0.00317 -0.00381 -0.00411 -0.00177 -0.00263 -0.00112 -0.00198 0.00108 0.00187 0.00145 0.00224 -0.00381 -0.00371 0.00378 0.00181 -0.00122 -0.00073 -0.00133 -0.00085 0.00004 -0.00006 -0.00078 -0.00117 -0.00001 -0.00036 0.00001 -0.00001 -0.00017 -0.00040 0.00008 -0.00001 -0.00002 -0.00081 0.00006 -0.00001 -0.00003 -0.00001 0.00014 -0.00000 0.00002 0.00024 -0.00014 0.00050 0.00011 -0.00074 0.00001 -0.00047 0.00069 0.00048 0.00033 0.00005 0.00010 0.00050 -0.00062 0.00014 0.00148 0.00003 0.00014 -0.00071 0.00063 -0.00014 0.00062 0.00021 -0.00019 -0.00020 -0.00014 0.00064 0.00036 0.00036 0.00028 0.00006 -0.00080 0.00116 0.00057 0.00075 0.00192 0.00039 0.00156 -0.00246 -0.00073 0.00365 0.00317 -0.00381 -0.00411 -0.00177 -0.00263 -0.00112 -0.00198 0.00108 0.00187 0.00145 0.00224 -0.00381 -0.00371 0.00378 0.00181 -0.00122 -0.00073 -0.00133 -0.00085 1.84626 1.84131 3.12679 3.51817 1.84097 3.66467 1.85755 1.81717 3.26035 3.32904 1.89306 1.81757 1.83385 3.39221 1.85834 1.81466 1.86954 1.81768 3.21918 1.81677 1.86349 1.80778 1.84733 1.80424 2.69174 2.82858 1.85428 1.93306 2.05306 2.00753 2.06689 1.86291 1.81300 1.74392 1.79481 1.68728 2.42486 1.87536 2.78766 1.97593 2.03881 1.86644 2.12766 1.84741 1.85528 3.02880 2.96049 2.96637 2.99813 3.10984 3.15206 3.10442 3.19074 0.85461 -1.03762 2.47735 -1.40270 0.60901 3.01214 0.27045 2.47714 -1.05625 0.79365 1.97855 -2.12491 -2.58631 1.44902 -0.37356 -2.62140 -0.40870 1.84592 1.69552 -2.33304 -0.78399 1.08058 -0.20438 -2.75879 -2.61960 -0.54023 1.37924 -2.82457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.004920 0.001336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109001e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.6107900780 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) -0.0176236527 0.000000 0.976980 0.000000 0.974412 1.533141 0.000000 3.088637 3.036549 2.605842 0.000000 4.466640 5.134001 4.255909 3.885328 0.000000 3.721570 4.338431 3.666920 3.432669 0.982965 0.000000 2.646526 3.038254 2.981317 3.069118 2.740514 1.761862 0.000000 1.655041 2.139391 2.105518 2.908725 3.272530 2.366248 1.001726 0.000000 5.143944 5.702257 4.930990 4.064537 0.961608 1.555528 3.153756 3.847337 0.000000 3.137932 3.459558 3.681265 3.941677 3.336928 2.375186 0.961823 1.575873 3.696145 0.000000 3.365625 3.141882 3.144085 0.974207 4.151747 3.572998 2.914414 2.923078 4.201697 3.652077 0.000000 3.111940 3.048853 3.075021 1.531062 3.508774 2.806643 2.015492 2.231326 3.583954 2.726566 0.970441 0.000000 2.774817 1.862355 2.975461 2.982710 6.121100 5.334140 3.977919 3.395394 6.455829 4.382427 2.739170 3.052571 0.000000 2.914328 2.204665 2.960788 2.184908 5.492278 4.750181 3.537741 3.142234 5.723583 4.051435 1.795505 2.223024 0.983361 0.000000 3.606975 2.661535 3.909329 3.743629 6.868464 6.044634 4.582413 4.095381 7.137523 4.849429 3.319669 3.623139 0.960286 1.566990 0.000000 2.842696 3.160144 1.916964 1.939451 4.022130 3.789538 3.802507 3.310494 4.521131 4.719870 2.882126 3.164105 3.822749 3.433207 4.755506 0.000000 3.331552 3.852787 2.450573 2.501051 3.445871 3.429500 3.882665 3.526920 3.989615 4.813451 3.426705 3.537109 4.706387 4.263543 5.639485 0.989332 0.000000 3.519826 3.709200 2.569347 2.523435 4.889988 4.725889 4.740442 4.209804 5.348655 5.648938 3.461957 3.926867 4.145550 3.833532 5.045949 0.961881 1.568042 0.000000 4.441866 5.152757 3.732472 3.763012 2.704234 3.145679 4.291440 4.203891 3.274998 5.144654 4.554998 4.416325 6.192805 5.684693 7.108329 2.682678 1.703443 3.187471 0.000000 4.767015 5.573274 4.103153 4.596968 3.151951 3.628235 4.790411 4.635421 3.833871 5.566353 5.392607 5.197113 6.803260 6.388816 7.737724 3.312576 2.356991 3.751335 0.961395 0.000000 4.346445 5.072226 3.800936 3.664836 1.725391 2.268647 3.643438 3.749808 2.332086 4.445383 4.299735 3.979352 6.122914 5.555298 6.994596 3.045494 2.188822 3.743501 0.986107 1.558589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1699,-.0942,-1.6664;-2.0702,-.1255,-1.2883;-.7205,-.8518,-1.2498;-.6007,-.547,1.3354;2.6058,1.3501,.2333;1.694,1.6177,-.0179;-.0007,1.9132,-.3986;-.4335,1.2155,-.9725;2.7643,1.7212,1.1062;-.2443,2.7667,-.7691;-1.1114,.2052,1.6854;-.7389,.9738,1.2246;-3.301,-.2499,.1038;-2.6695,-.0561,.8322;-4.1508,.1215,.353;.171,-1.8494,.1231;1.1532,-1.7684,.0365;-.0192,-2.775,.303;2.7941,-1.3285,-.0874;3.3115,-1.5146,-.8761;2.8207,-.3506,.0369; 1.6436840 0.8200438 0.7077079 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.99D-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 -535.322185326053 -535.322185326 1 5.336100945250e+02 -2.035621740553e+03 5.820962942765e+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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068014. 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 1.34D+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= 1.88D+00 2.79D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.44D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.43D-05 8.73D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.44D-08 1.88D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.25D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.98D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.644 0.358 61.775 0.404 0.675 55.213 74.324 -0.332 72.984 0.278 0.923 66.865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1604S Mon Apr 24 13:07:17 2023 -19.14006 -19.13902 -19.13492 -19.13232 -19.11887 -19.11464 -19.11412 -1.03727 -1.02978 -1.02514 -1.01223 -1.01167 -1.00298 -0.99498 -0.55878 -0.55394 -0.54835 -0.54342 -0.53844 -0.52587 -0.51830 -0.44559 -0.44191 -0.40613 -0.40289 -0.39145 -0.38393 -0.36351 -0.33913 -0.33747 -0.33279 -0.32776 -0.32158 -0.31048 -0.30876 -0.00467 0.02608 0.03004 0.04891 0.05503 0.08293 0.09637 0.11257 0.11609 0.12242 0.12517 0.14238 0.14360 0.14675 0.16961 0.17220 0.18585 0.18848 0.19072 0.19506 0.20539 0.21756 0.22237 0.22937 0.23145 0.23907 0.24365 0.25189 0.25408 0.26893 0.27834 0.28050 0.28685 0.29564 0.31437 0.31905 0.32811 0.35539 0.38778 0.41742 0.43393 0.48096 0.49485 0.50173 0.50757 0.52632 0.54427 0.55541 0.56013 0.57235 0.57969 0.58809 0.61240 0.61695 0.63096 0.64272 0.90944 0.92949 0.94332 0.95795 0.97174 0.98194 0.99124 1.00854 1.00988 1.01686 1.02642 1.03230 1.05085 1.05381 1.06389 1.06668 1.08069 1.08519 1.10169 1.11932 1.12085 1.19701 1.22380 1.24548 1.26339 1.28292 1.28743 1.29460 1.31887 1.32195 1.33007 1.35091 1.37255 1.38042 1.39132 1.41412 1.43429 1.44523 1.46601 1.47704 1.49217 1.55235 1.55503 1.59451 1.59961 1.60562 1.61608 1.67240 1.69473 1.70945 1.73137 1.75630 1.77854 1.79505 1.82525 1.84577 2.00958 2.01541 2.01979 2.03312 2.03888 2.15902 2.19876 2.24371 2.27667 2.29345 2.30864 2.32866 2.36337 2.43851 2.45804 2.48108 2.48940 2.50619 2.52243 2.63354 2.65675 2.67428 2.68926 2.70757 2.74042 2.76420 2.78113 2.80669 3.07259 3.08030 3.09439 3.10258 3.11486 3.11773 3.12188 3.13113 3.13812 3.15311 3.16212 3.16990 3.18759 3.20734 3.28857 3.29429 3.30932 3.31833 3.32027 3.35983 3.36993 3.65492 3.67825 3.69367 3.71107 3.73060 3.73445 3.77985 3.87534 3.89104 3.89899 3.91093 3.92262 3.93441 3.93951 4.96371 4.97431 4.98180 4.99667 5.00964 5.03384 5.05299 5.35569 5.37148 5.38313 5.40434 5.42046 5.44724 5.47963 5.63528 5.64786 5.65363 5.65654 5.66921 5.67746 5.68992 49.85990 49.86121 49.88492 49.90803 49.91370 49.91983 49.97376 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 -0.611480 0.343390 0.324314 0.337210 -0.669639 0.406677 -0.745787 0.396212 0.266196 0.294261 -0.604136 0.313124 -0.664478 0.354182 0.285208 -0.760663 0.441657 0.289126 -0.680720 0.271602 0.413744 -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 0.056225 0.003234 -0.055314 0.046198 -0.025088 -0.029880 0.004626 0.00000 2.43290561e-01 3.56551248e-01 1.31029834e-03 6.76437070e+01 3.58384728e-01 6.17750507e+01 4.03677583e-01 6.75366829e-01 5.52125738e+01 -0.0008 0.0007 0.0008 2.0036 3.8247 5.1898 32.6284 44.6314 52.7171 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 32.6280 44.6306 52.7168 78.5553 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-0.234936 -0.540961 20 0.535227e+00 -0.271462 -0.625065 21 0.420276e+00 -0.376465 -0.866844 22 0.404995e+00 -0.392550 -0.903880 23 0.372925e+00 -0.428378 -0.986377 24 0.327735e+00 -0.484477 -1.115549 25 0.311556e+00 -0.506464 -1.166176 26 0.289920e+00 -0.537722 -1.238150 27 0.265993e+00 -0.575130 -1.324286 28 0.259280e+00 -0.586231 -1.349847 0.231853e+07 6.365213 14.656445 1 0.686425e+01 0.836593 1.926327 2 0.516104e+01 0.712737 1.641139 3 0.445208e+01 0.648563 1.493371 4 0.316946e+01 0.500986 1.153562 5 0.311454e+01 0.493394 1.136082 6 0.243171e+01 0.385911 0.888594 7 0.192715e+01 0.284916 0.656043 8 0.178806e+01 0.252382 0.581131 9 0.174813e+01 0.242575 0.558549 10 0.162616e+01 0.211164 0.486223 11 0.158427e+01 0.199830 0.460126 12 0.150469e+01 0.177446 0.408584 13 0.147727e+01 0.169459 0.390193 14 0.144345e+01 0.159401 0.367035 15 0.137775e+01 0.139169 0.320449 16 0.134357e+01 0.128262 0.295333 17 0.131148e+01 0.117762 0.271157 18 0.129022e+01 0.110663 0.254811 19 0.126743e+01 0.102923 0.236988 20 0.123244e+01 0.090766 0.208996 21 0.115317e+01 0.061894 0.142515 22 0.114344e+01 0.058215 0.134045 23 0.112376e+01 0.050673 0.116678 24 0.109784e+01 0.040538 0.093343 25 0.108912e+01 0.037077 0.085374 26 0.107797e+01 0.032608 0.075083 27 0.106635e+01 0.027900 0.064241 28 0.106323e+01 0.026627 0.061310 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.888614e+06 5.948713 13.697419 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6184 0.9063 0.0033 1.0971 -42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655 1.1933 8.7648 -9.9581 -4.0303 -2.0770 1.5655 -29.1208 0.8664 -0.3158 -0.2979 10.6451 2.8854 18.0708 3.1739 -2.3447 17.2343 -974.0884 -351.3231 -345.5530 -76.4175 -62.4433 -6.6888 -16.7320 3.9992 0.5341 -295.1441 -224.9050 -113.3590 54.7200 4.2021 3.2049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3221853 1.585E-9 1.011E-5 0.1760833 0.193073 -535.1291124 -535.1281682 -535.1897123 0.302374,3.2980441,-3.6004181,5.5586435,-1.6999655,3.9994665 C01 [X(H14O7)] -0.3579771 -0.0920176 0.2229483 -0.6948004 -0.0724909 0.0946391 -0.0678366 -0.8082705 0.0584566 0.106395 0.025513 -0.8929577 0.3486419 -0.1581497 -0.0634772 -0.1952337 0.518113 0.0954731 -0.0748009 0.0899229 0.3825706 0.3555633 0.0688976 0.1529557 0.0827636 0.3461114 0.0670375 0.1726974 0.0701735 0.4748551 0.2912917 0.1153435 0.0376547 0.0646771 0.5723663 0.024357 0.0204457 -0.0005463 0.3029536 -0.767837 -0.165891 0.0541521 -0.1443041 -0.6092088 -0.1639537 0.0632539 -0.1320141 -0.8500696 0.3018312 0.00639 0.0006941 -0.0185587 0.3024895 0.2324675 -0.024094 0.248587 0.8117902 -0.775416 -0.0235674 0.2313058 -0.0659348 -0.7552217 0.0477271 0.2746751 0.0618263 -0.9097474 0.5370859 0.1898451 -0.3405396 0.2254995 0.4684379 -0.299488 -0.3393839 -0.2616214 0.5952651 0.3309337 0.0039511 -0.0364142 -0.0035425 0.1789314 0.058857 -0.0321917 0.0068086 0.3084966 0.2567333 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0.0208148 0.3239529 0.50155 0.3467126 -0.0239479 0.3585548 0.6441727 -0.0309059 -0.041259 -0.03663 0.319145 60.031481|1.4670542|60.7247184|-3.8624648|4.2606877|63.8751323 0.000017988 -0.000004659 0.000033537 0.000004207 -0.000012172 -0.000008754 -0.000014771 -0.000002543 -0.000012010 0.000016126 -0.000005039 0.000001803 -0.000001992 0.000003965 0.000005284 0.000007721 -0.000004994 0.000006312 -0.000015590 0.000007369 -0.000004077 0.000004364 0.000007238 -0.000010589 -0.000006186 -0.000002003 -0.000006357 0.000003100 -0.000000489 0.000001740 -0.000019578 0.000011634 -0.000002340 0.000016732 0.000000785 -0.000011317 -0.000024092 0.000005182 -0.000008926 0.000013036 0.000004979 0.000013321 0.000002463 0.000000697 0.000007353 -0.000000175 0.000001546 -0.000002125 0.000003110 -0.000019001 -0.000002379 -0.000006747 0.000001369 0.000003766 0.000013836 0.000013549 -0.000001668 -0.000010851 -0.000006380 0.000009953 -0.000002700 -0.000001034 -0.000012529 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:-.4412,.5123,-1.9306;.0542,-.1569,-2.4417;.2435,.9305,-1.3776;1.3073,-.8076,.2466;-1.7555,.3552,2.3354;-1.8223,-.1053,1.4696;-1.7406,-.8942,-.1037;-1.3502,-.3353,-.8377;-1.6463,-.3328,2.9982;-2.5404,-1.2952,-.4566;1.044,-1.7324,.09;.0776,-1.7172,.1775;1.2515,-1.57,-2.6365;1.2832,-1.8244,-1.6871;1.343,-2.3742,-3.1533;1.4822,1.1162,.0736;1.0737,1.6146,.8243;2.3725,1.4618,-.041;.1589,2.252,2.1121;-.2598,3.1158,2.0585;-.5653,1.6029,2.275; 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:-.4412,.5123,-1.9306;.0542,-.1569,-2.4417;.2435,.9305,-1.3776;1.3073,-.8076,.2466;-1.7555,.3552,2.3354;-1.8223,-.1053,1.4696;-1.7406,-.8942,-.1037;-1.3502,-.3353,-.8377;-1.6463,-.3328,2.9982;-2.5404,-1.2952,-.4566;1.044,-1.7324,.09;.0776,-1.7172,.1775;1.2515,-1.57,-2.6365;1.2832,-1.8244,-1.6871;1.343,-2.3742,-3.1533;1.4822,1.1162,.0736;1.0737,1.6146,.8243;2.3725,1.4618,-.041;.1589,2.252,2.1121;-.2598,3.1158,2.0585;-.5653,1.6029,2.275; 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/ CONF45 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 35 384.6107900780 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) -0.0176236527 0.000000 0.976980 0.000000 0.974412 1.533141 0.000000 3.088637 3.036549 2.605842 0.000000 4.466640 5.134001 4.255909 3.885328 0.000000 3.721570 4.338431 3.666920 3.432669 0.982965 0.000000 2.646526 3.038254 2.981317 3.069118 2.740514 1.761862 0.000000 1.655041 2.139391 2.105518 2.908725 3.272530 2.366248 1.001726 0.000000 5.143944 5.702257 4.930990 4.064537 0.961608 1.555528 3.153756 3.847337 0.000000 3.137932 3.459558 3.681265 3.941677 3.336928 2.375186 0.961823 1.575873 3.696145 0.000000 3.365625 3.141882 3.144085 0.974207 4.151747 3.572998 2.914414 2.923078 4.201697 3.652077 0.000000 3.111940 3.048853 3.075021 1.531062 3.508774 2.806643 2.015492 2.231326 3.583954 2.726566 0.970441 0.000000 2.774817 1.862355 2.975461 2.982710 6.121100 5.334140 3.977919 3.395394 6.455829 4.382427 2.739170 3.052571 0.000000 2.914328 2.204665 2.960788 2.184908 5.492278 4.750181 3.537741 3.142234 5.723583 4.051435 1.795505 2.223024 0.983361 0.000000 3.606975 2.661535 3.909329 3.743629 6.868464 6.044634 4.582413 4.095381 7.137523 4.849429 3.319669 3.623139 0.960286 1.566990 0.000000 2.842696 3.160144 1.916964 1.939451 4.022130 3.789538 3.802507 3.310494 4.521131 4.719870 2.882126 3.164105 3.822749 3.433207 4.755506 0.000000 3.331552 3.852787 2.450573 2.501051 3.445871 3.429500 3.882665 3.526920 3.989615 4.813451 3.426705 3.537109 4.706387 4.263543 5.639485 0.989332 0.000000 3.519826 3.709200 2.569347 2.523435 4.889988 4.725889 4.740442 4.209804 5.348655 5.648938 3.461957 3.926867 4.145550 3.833532 5.045949 0.961881 1.568042 0.000000 4.441866 5.152757 3.732472 3.763012 2.704234 3.145679 4.291440 4.203891 3.274998 5.144654 4.554998 4.416325 6.192805 5.684693 7.108329 2.682678 1.703443 3.187471 0.000000 4.767015 5.573274 4.103153 4.596968 3.151951 3.628235 4.790411 4.635421 3.833871 5.566353 5.392607 5.197113 6.803260 6.388816 7.737724 3.312576 2.356991 3.751335 0.961395 0.000000 4.346445 5.072226 3.800936 3.664836 1.725391 2.268647 3.643438 3.749808 2.332086 4.445383 4.299735 3.979352 6.122914 5.555298 6.994596 3.045494 2.188822 3.743501 0.986107 1.558589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1699,-.0942,-1.6664;-2.0702,-.1255,-1.2883;-.7205,-.8518,-1.2498;-.6007,-.547,1.3354;2.6058,1.3501,.2333;1.694,1.6177,-.0179;-.0007,1.9132,-.3986;-.4335,1.2155,-.9725;2.7643,1.7212,1.1062;-.2443,2.7667,-.7691;-1.1114,.2052,1.6854;-.7389,.9738,1.2246;-3.301,-.2499,.1038;-2.6695,-.0561,.8322;-4.1508,.1215,.353;.171,-1.8494,.1231;1.1532,-1.7684,.0365;-.0192,-2.775,.303;2.7941,-1.3285,-.0874;3.3115,-1.5146,-.8761;2.8207,-.3506,.0369; 1.6436840 0.8200438 0.7077079 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.99D-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 -535.322185326047 -535.322185326 1 5.336101026058e+02 -2.035621742290e+03 5.820962879332e+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. PT33.900S Mon Apr 24 13:07:22 2023 -19.14006 -19.13902 -19.13492 -19.13232 -19.11887 -19.11464 -19.11412 -1.03727 -1.02978 -1.02514 -1.01223 -1.01167 -1.00298 -0.99498 -0.55878 -0.55394 -0.54835 -0.54342 -0.53844 -0.52587 -0.51830 -0.44559 -0.44191 -0.40613 -0.40289 -0.39145 -0.38393 -0.36351 -0.33913 -0.33747 -0.33279 -0.32776 -0.32158 -0.31048 -0.30876 -0.00467 0.02608 0.03004 0.04891 0.05503 0.08293 0.09637 0.11257 0.11609 0.12242 0.12517 0.14238 0.14360 0.14675 0.16961 0.17220 0.18585 0.18848 0.19072 0.19506 0.20539 0.21756 0.22237 0.22937 0.23145 0.23907 0.24365 0.25189 0.25408 0.26893 0.27834 0.28050 0.28685 0.29564 0.31437 0.31905 0.32811 0.35539 0.38778 0.41742 0.43393 0.48096 0.49485 0.50173 0.50757 0.52632 0.54427 0.55541 0.56013 0.57235 0.57969 0.58809 0.61240 0.61695 0.63096 0.64272 0.90944 0.92949 0.94332 0.95795 0.97174 0.98194 0.99124 1.00854 1.00988 1.01686 1.02642 1.03230 1.05085 1.05381 1.06389 1.06668 1.08069 1.08519 1.10169 1.11932 1.12085 1.19701 1.22380 1.24548 1.26339 1.28292 1.28743 1.29460 1.31887 1.32195 1.33007 1.35091 1.37255 1.38042 1.39132 1.41412 1.43429 1.44523 1.46601 1.47704 1.49217 1.55235 1.55503 1.59451 1.59961 1.60562 1.61608 1.67240 1.69473 1.70945 1.73137 1.75630 1.77854 1.79505 1.82525 1.84577 2.00958 2.01541 2.01979 2.03312 2.03888 2.15902 2.19876 2.24371 2.27667 2.29345 2.30864 2.32866 2.36337 2.43851 2.45804 2.48108 2.48940 2.50619 2.52243 2.63354 2.65675 2.67428 2.68926 2.70757 2.74042 2.76420 2.78113 2.80669 3.07259 3.08030 3.09439 3.10258 3.11485 3.11773 3.12188 3.13113 3.13812 3.15311 3.16212 3.16990 3.18759 3.20734 3.28857 3.29429 3.30932 3.31833 3.32027 3.35983 3.36993 3.65492 3.67825 3.69367 3.71107 3.73060 3.73445 3.77985 3.87534 3.89104 3.89899 3.91093 3.92262 3.93441 3.93951 4.96371 4.97431 4.98180 4.99667 5.00964 5.03384 5.05299 5.35569 5.37148 5.38313 5.40434 5.42046 5.44724 5.47963 5.63528 5.64786 5.65363 5.65654 5.66921 5.67746 5.68992 49.85990 49.86121 49.88492 49.90803 49.91370 49.91983 49.97376 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 -0.611480 0.343390 0.324314 0.337210 -0.669639 0.406677 -0.745787 0.396212 0.266197 0.294261 -0.604136 0.313124 -0.664478 0.354182 0.285208 -0.760664 0.441657 0.289126 -0.680720 0.271602 0.413744 -0.00000 0.6184 0.9063 0.0033 1.0971 -42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655 1.1933 8.7648 -9.9581 -4.0303 -2.0770 1.5655 -29.1208 0.8664 -0.3158 -0.2979 10.6451 2.8854 18.0708 3.1739 -2.3447 17.2343 -974.0883 -351.3229 -345.5530 -76.4175 -62.4433 -6.6888 -16.7320 3.9992 0.5341 -295.1441 -224.9050 -113.3590 54.7200 4.2021 3.2049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3221853 RMSD=2.357e-09 Dipole=-0.3579772,-0.0920172,0.222948 Quadrupole=0.3023742,3.2980434,-3.6004176,5.5586449,-1.6999649,3.9994677 PG=C01 [X(H14O7)] 0 -0.4412046685 0.51233712 -1.9306128619 0 0.05421035 -0.1568677875 -2.4417090215 0 0.2434701148 0.9304563695 -1.3775529985 0 1.3072761625 -0.8076060726 0.2465977599 0 -1.7554968637 0.3552019384 2.3353941222 0 -1.8223214185 -0.1053086789 1.469550943 0 -1.7405547026 -0.8941656305 -0.1037188125 0 -1.3501551821 -0.3352836113 -0.8376771624 0 -1.6462774076 -0.3328305819 2.9982464573 0 -2.540397587 -1.2952148679 -0.4565842274 0 1.043985325 -1.732393235 0.0899876005 0 0.0776198229 -1.7171808476 0.1775236718 0 1.2514603278 -1.5700277257 -2.6364834484 0 1.2831886071 -1.8244327529 -1.6871305662 0 1.3429652632 -2.3741909525 -3.1532987533 0 1.4821995198 1.1161762901 0.073586861 0 1.0737152152 1.6145863052 0.8242565789 0 2.3724882534 1.4618326221 -0.0409668044 0 0.1589191015 2.2520482846 2.1120874828 0 -0.259788119 3.1158184762 2.0585480551 0 -0.5652543566 1.602858276 2.2749743083 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:-.4412,.5123,-1.9306;.0542,-.1569,-2.4417;.2435,.9305,-1.3776;1.3073,-.8076,.2466;-1.7555,.3552,2.3354;-1.8223,-.1053,1.4696;-1.7406,-.8942,-.1037;-1.3502,-.3353,-.8377;-1.6463,-.3328,2.9982;-2.5404,-1.2952,-.4566;1.044,-1.7324,.09;.0776,-1.7172,.1775;1.2515,-1.57,-2.6365;1.2832,-1.8244,-1.6871;1.343,-2.3742,-3.1533;1.4822,1.1162,.0736;1.0737,1.6146,.8243;2.3725,1.4618,-.041;.1589,2.252,2.1121;-.2598,3.1158,2.0585;-.5653,1.6029,2.275; 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/ CONF45 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 35 384.6107900780 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) -0.0176236527 0.000000 0.976980 0.000000 0.974412 1.533141 0.000000 3.088637 3.036549 2.605842 0.000000 4.466640 5.134001 4.255909 3.885328 0.000000 3.721570 4.338431 3.666920 3.432669 0.982965 0.000000 2.646526 3.038254 2.981317 3.069118 2.740514 1.761862 0.000000 1.655041 2.139391 2.105518 2.908725 3.272530 2.366248 1.001726 0.000000 5.143944 5.702257 4.930990 4.064537 0.961608 1.555528 3.153756 3.847337 0.000000 3.137932 3.459558 3.681265 3.941677 3.336928 2.375186 0.961823 1.575873 3.696145 0.000000 3.365625 3.141882 3.144085 0.974207 4.151747 3.572998 2.914414 2.923078 4.201697 3.652077 0.000000 3.111940 3.048853 3.075021 1.531062 3.508774 2.806643 2.015492 2.231326 3.583954 2.726566 0.970441 0.000000 2.774817 1.862355 2.975461 2.982710 6.121100 5.334140 3.977919 3.395394 6.455829 4.382427 2.739170 3.052571 0.000000 2.914328 2.204665 2.960788 2.184908 5.492278 4.750181 3.537741 3.142234 5.723583 4.051435 1.795505 2.223024 0.983361 0.000000 3.606975 2.661535 3.909329 3.743629 6.868464 6.044634 4.582413 4.095381 7.137523 4.849429 3.319669 3.623139 0.960286 1.566990 0.000000 2.842696 3.160144 1.916964 1.939451 4.022130 3.789538 3.802507 3.310494 4.521131 4.719870 2.882126 3.164105 3.822749 3.433207 4.755506 0.000000 3.331552 3.852787 2.450573 2.501051 3.445871 3.429500 3.882665 3.526920 3.989615 4.813451 3.426705 3.537109 4.706387 4.263543 5.639485 0.989332 0.000000 3.519826 3.709200 2.569347 2.523435 4.889988 4.725889 4.740442 4.209804 5.348655 5.648938 3.461957 3.926867 4.145550 3.833532 5.045949 0.961881 1.568042 0.000000 4.441866 5.152757 3.732472 3.763012 2.704234 3.145679 4.291440 4.203891 3.274998 5.144654 4.554998 4.416325 6.192805 5.684693 7.108329 2.682678 1.703443 3.187471 0.000000 4.767015 5.573274 4.103153 4.596968 3.151951 3.628235 4.790411 4.635421 3.833871 5.566353 5.392607 5.197113 6.803260 6.388816 7.737724 3.312576 2.356991 3.751335 0.961395 0.000000 4.346445 5.072226 3.800936 3.664836 1.725391 2.268647 3.643438 3.749808 2.332086 4.445383 4.299735 3.979352 6.122914 5.555298 6.994596 3.045494 2.188822 3.743501 0.986107 1.558589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1699,-.0942,-1.6664;-2.0702,-.1255,-1.2883;-.7205,-.8518,-1.2498;-.6007,-.547,1.3354;2.6058,1.3501,.2333;1.694,1.6177,-.0179;-.0007,1.9132,-.3986;-.4335,1.2155,-.9725;2.7643,1.7212,1.1062;-.2443,2.7667,-.7691;-1.1114,.2052,1.6854;-.7389,.9738,1.2246;-3.301,-.2499,.1038;-2.6695,-.0561,.8322;-4.1508,.1215,.353;.171,-1.8494,.1231;1.1532,-1.7684,.0365;-.0192,-2.775,.303;2.7941,-1.3285,-.0874;3.3115,-1.5146,-.8761;2.8207,-.3506,.0369; 1.6436840 0.8200438 0.7077079 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.99D-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 -535.322185326047 -535.322185326 1 5.336101026058e+02 -2.035621742290e+03 5.820962879332e+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 7.4377 166.70 0.0527 0.000 34 36 0.15983 35 36 0.67636 -535.048854580 2 Singlet-A 7.5258 164.75 0.0111 0.000 33 36 -0.12742 34 36 0.65240 34 38 -0.13831 35 36 -0.16634 3 Singlet-A 7.7925 159.11 0.0391 0.000 31 36 -0.10436 32 36 0.21686 33 36 0.59714 33 38 -0.13978 34 38 -0.15316 4 Singlet-A 7.8284 158.38 0.0384 0.000 32 36 0.62744 32 37 -0.11612 33 36 -0.21203 5 Singlet-A 7.9173 156.60 0.0565 0.000 31 36 0.64789 31 38 0.14954 32 37 -0.13034 33 36 0.10808 6 Singlet-A 8.0786 153.47 0.0633 0.000 29 36 0.11254 29 37 -0.11840 30 36 0.64076 30 37 -0.15314 7 Singlet-A 8.0948 153.17 0.0724 0.000 29 36 0.64002 29 37 0.14726 30 36 -0.10990 30 37 -0.12843 8 Singlet-A 8.2752 149.83 0.0175 0.000 33 36 0.21253 33 38 0.17551 33 39 0.17382 34 36 0.18463 34 37 -0.14974 34 38 0.49207 34 39 0.28085 9 Singlet-A 8.3451 148.57 0.0070 0.000 35 37 0.69165 10 Singlet-A 8.4458 146.80 0.0058 0.000 33 37 -0.18998 34 37 0.64294 34 38 0.13867 11 Singlet-A 8.4643 146.48 0.0322 0.000 35 38 0.67571 12 Singlet-A 8.6880 142.71 0.0129 0.000 33 37 -0.27601 33 38 0.46788 33 39 0.12293 34 38 -0.35898 34 39 0.13999 13 Singlet-A 8.7290 142.04 0.0041 0.000 28 36 0.18911 31 36 0.13860 32 36 0.16135 32 37 0.55836 32 38 -0.11173 32 40 -0.18834 14 Singlet-A 8.7689 141.39 0.0048 0.000 28 36 -0.21140 32 37 0.16144 33 37 0.52395 33 38 0.25333 34 37 0.19290 15 Singlet-A 8.8176 140.61 0.0046 0.000 28 36 0.31361 29 37 0.12934 30 36 0.17751 30 37 0.23460 31 37 -0.22029 31 38 -0.11713 32 37 -0.13997 32 38 -0.27698 32 39 0.11856 32 40 -0.13498 33 37 0.21383 33 38 0.13272 16 Singlet-A 8.8426 140.21 0.0015 0.000 28 36 0.18398 31 36 0.14087 31 37 -0.33234 31 38 -0.20310 31 40 0.21282 32 36 -0.14809 32 38 0.40504 32 39 -0.14294 17 Singlet-A 8.9270 138.89 0.0035 0.000 28 36 0.45949 29 37 -0.20518 30 36 -0.13556 30 37 -0.25272 31 37 0.20057 31 38 0.13652 32 37 -0.14246 32 40 0.12825 33 37 0.14126 18 Singlet-A 8.9361 138.74 0.0150 0.000 29 36 0.19250 29 37 -0.31532 29 39 -0.12582 30 37 0.31061 31 37 0.16840 31 38 -0.14686 34 39 0.13172 35 39 0.33926 19 Singlet-A 8.9922 137.88 0.0035 0.000 30 37 -0.26144 31 37 -0.17348 32 38 -0.20019 35 39 0.54100 20 Singlet-A 9.0128 137.56 0.0098 0.000 28 36 0.10946 29 37 0.35591 31 37 0.41398 31 38 -0.20190 31 39 0.10272 32 38 0.17528 34 39 -0.15338 35 39 0.13657 PT1576.900S Mon Apr 24 13:10:41 2023 -19.14006 -19.13902 -19.13492 -19.13232 -19.11887 -19.11464 -19.11412 -1.03727 -1.02978 -1.02514 -1.01223 -1.01167 -1.00298 -0.99498 -0.55878 -0.55394 -0.54835 -0.54342 -0.53844 -0.52587 -0.51830 -0.44559 -0.44191 -0.40613 -0.40289 -0.39145 -0.38393 -0.36351 -0.33913 -0.33747 -0.33279 -0.32776 -0.32158 -0.31048 -0.30876 -0.00467 0.02608 0.03004 0.04891 0.05503 0.08293 0.09637 0.11257 0.11609 0.12242 0.12517 0.14238 0.14360 0.14675 0.16961 0.17220 0.18585 0.18848 0.19072 0.19506 0.20539 0.21756 0.22237 0.22937 0.23145 0.23907 0.24365 0.25189 0.25408 0.26893 0.27834 0.28050 0.28685 0.29564 0.31437 0.31905 0.32811 0.35539 0.38778 0.41742 0.43393 0.48096 0.49485 0.50173 0.50757 0.52632 0.54427 0.55541 0.56013 0.57235 0.57969 0.58809 0.61240 0.61695 0.63096 0.64272 0.90944 0.92949 0.94332 0.95795 0.97174 0.98194 0.99124 1.00854 1.00988 1.01686 1.02642 1.03230 1.05085 1.05381 1.06389 1.06668 1.08069 1.08519 1.10169 1.11932 1.12085 1.19701 1.22380 1.24548 1.26339 1.28292 1.28743 1.29460 1.31887 1.32195 1.33007 1.35091 1.37255 1.38042 1.39132 1.41412 1.43429 1.44523 1.46601 1.47704 1.49217 1.55235 1.55503 1.59451 1.59961 1.60562 1.61608 1.67240 1.69473 1.70945 1.73137 1.75630 1.77854 1.79505 1.82525 1.84577 2.00958 2.01541 2.01979 2.03312 2.03888 2.15902 2.19876 2.24371 2.27667 2.29345 2.30864 2.32866 2.36337 2.43851 2.45804 2.48108 2.48940 2.50619 2.52243 2.63354 2.65675 2.67428 2.68926 2.70757 2.74042 2.76420 2.78113 2.80669 3.07259 3.08030 3.09439 3.10258 3.11485 3.11773 3.12188 3.13113 3.13812 3.15311 3.16212 3.16990 3.18759 3.20734 3.28857 3.29429 3.30932 3.31833 3.32027 3.35983 3.36993 3.65492 3.67825 3.69367 3.71107 3.73060 3.73445 3.77985 3.87534 3.89104 3.89899 3.91093 3.92262 3.93441 3.93951 4.96371 4.97431 4.98180 4.99667 5.00964 5.03384 5.05299 5.35569 5.37148 5.38313 5.40434 5.42046 5.44724 5.47963 5.63528 5.64786 5.65363 5.65654 5.66921 5.67746 5.68992 49.85990 49.86121 49.88492 49.90803 49.91370 49.91983 49.97376 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 -0.611480 0.343390 0.324314 0.337210 -0.669639 0.406677 -0.745787 0.396212 0.266197 0.294261 -0.604136 0.313124 -0.664478 0.354182 0.285208 -0.760664 0.441657 0.289126 -0.680720 0.271602 0.413744 -0.00000 0.6184 0.9063 0.0033 1.0971 -42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655 1.1933 8.7648 -9.9581 -4.0303 -2.0770 1.5655 -29.1208 0.8664 -0.3158 -0.2979 10.6451 2.8854 18.0708 3.1739 -2.3447 17.2343 -974.0883 -351.3229 -345.5530 -76.4175 -62.4433 -6.6888 -16.7320 3.9992 0.5341 -295.1441 -224.9050 -113.3590 54.7200 4.2021 3.2049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3221853 RMSD=2.357e-09 PG=C01 [X(H14O7)] 0 -0.4412046685 0.51233712 -1.9306128619 0 0.05421035 -0.1568677875 -2.4417090215 0 0.2434701148 0.9304563695 -1.3775529985 0 1.3072761625 -0.8076060726 0.2465977599 0 -1.7554968637 0.3552019384 2.3353941222 0 -1.8223214185 -0.1053086789 1.469550943 0 -1.7405547026 -0.8941656305 -0.1037188125 0 -1.3501551821 -0.3352836113 -0.8376771624 0 -1.6462774076 -0.3328305819 2.9982464573 0 -2.540397587 -1.2952148679 -0.4565842274 0 1.043985325 -1.732393235 0.0899876005 0 0.0776198229 -1.7171808476 0.1775236718 0 1.2514603278 -1.5700277257 -2.6364834484 0 1.2831886071 -1.8244327529 -1.6871305662 0 1.3429652632 -2.3741909525 -3.1532987533 0 1.4821995198 1.1161762901 0.073586861 0 1.0737152152 1.6145863052 0.8242565789 0 2.3724882534 1.4618326221 -0.0409668044 0 0.1589191015 2.2520482846 2.1120874828 0 -0.259788119 3.1158184762 2.0585480551 0 -0.5652543566 1.602858276 2.2749743083 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:-.4412,.5123,-1.9306;.0542,-.1569,-2.4417;.2435,.9305,-1.3776;1.3073,-.8076,.2466;-1.7555,.3552,2.3354;-1.8223,-.1053,1.4696;-1.7406,-.8942,-.1037;-1.3502,-.3353,-.8377;-1.6463,-.3328,2.9982;-2.5404,-1.2952,-.4566;1.044,-1.7324,.09;.0776,-1.7172,.1775;1.2515,-1.57,-2.6365;1.2832,-1.8244,-1.6871;1.343,-2.3742,-3.1533;1.4822,1.1162,.0736;1.0737,1.6146,.8243;2.3725,1.4618,-.041;.1589,2.252,2.1121;-.2598,3.1158,2.0585;-.5653,1.6029,2.275; 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/ CONF45 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 35 384.6107900780 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) -0.0176236527 0.000000 0.976980 0.000000 0.974412 1.533141 0.000000 3.088637 3.036549 2.605842 0.000000 4.466640 5.134001 4.255909 3.885328 0.000000 3.721570 4.338431 3.666920 3.432669 0.982965 0.000000 2.646526 3.038254 2.981317 3.069118 2.740514 1.761862 0.000000 1.655041 2.139391 2.105518 2.908725 3.272530 2.366248 1.001726 0.000000 5.143944 5.702257 4.930990 4.064537 0.961608 1.555528 3.153756 3.847337 0.000000 3.137932 3.459558 3.681265 3.941677 3.336928 2.375186 0.961823 1.575873 3.696145 0.000000 3.365625 3.141882 3.144085 0.974207 4.151747 3.572998 2.914414 2.923078 4.201697 3.652077 0.000000 3.111940 3.048853 3.075021 1.531062 3.508774 2.806643 2.015492 2.231326 3.583954 2.726566 0.970441 0.000000 2.774817 1.862355 2.975461 2.982710 6.121100 5.334140 3.977919 3.395394 6.455829 4.382427 2.739170 3.052571 0.000000 2.914328 2.204665 2.960788 2.184908 5.492278 4.750181 3.537741 3.142234 5.723583 4.051435 1.795505 2.223024 0.983361 0.000000 3.606975 2.661535 3.909329 3.743629 6.868464 6.044634 4.582413 4.095381 7.137523 4.849429 3.319669 3.623139 0.960286 1.566990 0.000000 2.842696 3.160144 1.916964 1.939451 4.022130 3.789538 3.802507 3.310494 4.521131 4.719870 2.882126 3.164105 3.822749 3.433207 4.755506 0.000000 3.331552 3.852787 2.450573 2.501051 3.445871 3.429500 3.882665 3.526920 3.989615 4.813451 3.426705 3.537109 4.706387 4.263543 5.639485 0.989332 0.000000 3.519826 3.709200 2.569347 2.523435 4.889988 4.725889 4.740442 4.209804 5.348655 5.648938 3.461957 3.926867 4.145550 3.833532 5.045949 0.961881 1.568042 0.000000 4.441866 5.152757 3.732472 3.763012 2.704234 3.145679 4.291440 4.203891 3.274998 5.144654 4.554998 4.416325 6.192805 5.684693 7.108329 2.682678 1.703443 3.187471 0.000000 4.767015 5.573274 4.103153 4.596968 3.151951 3.628235 4.790411 4.635421 3.833871 5.566353 5.392607 5.197113 6.803260 6.388816 7.737724 3.312576 2.356991 3.751335 0.961395 0.000000 4.346445 5.072226 3.800936 3.664836 1.725391 2.268647 3.643438 3.749808 2.332086 4.445383 4.299735 3.979352 6.122914 5.555298 6.994596 3.045494 2.188822 3.743501 0.986107 1.558589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1699,-.0942,-1.6664;-2.0702,-.1255,-1.2883;-.7205,-.8518,-1.2498;-.6007,-.547,1.3354;2.6058,1.3501,.2333;1.694,1.6177,-.0179;-.0007,1.9132,-.3986;-.4335,1.2155,-.9725;2.7643,1.7212,1.1062;-.2443,2.7667,-.7691;-1.1114,.2052,1.6854;-.7389,.9738,1.2246;-3.301,-.2499,.1038;-2.6695,-.0561,.8322;-4.1508,.1215,.353;.171,-1.8494,.1231;1.1532,-1.7684,.0365;-.0192,-2.775,.303;2.7941,-1.3285,-.0874;3.3115,-1.5146,-.8761;2.8207,-.3506,.0369; 1.6436840 0.8200438 0.7077079 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.96D-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 -535.327896039690 -535.343954305925 -0.016058266234 -535.344059117443 -0.000104811518 -535.344118418538 -0.000059301095 -535.344132289720 -0.000013871183 -535.344132508242 -0.000000218521 -535.344132556401 -0.000000048159 -535.344132560777 -0.000000004376 -535.344132560816 -0.000000000039 -535.344132560839 -0.000000000024 -535.344132561 10 5.335495231195e+02 -2.035702728668e+03 5.822159065623e+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. PT537S Mon Apr 24 13:11:49 2023 -19.13790 -19.13738 -19.13394 -19.13164 -19.11770 -19.11412 -19.11329 -1.03489 -1.02727 -1.02285 -1.00971 -1.00942 -1.00076 -0.99259 -0.55630 -0.55106 -0.54593 -0.54132 -0.53582 -0.52370 -0.51621 -0.44457 -0.44104 -0.40552 -0.40199 -0.39133 -0.38375 -0.36350 -0.33792 -0.33650 -0.33229 -0.32756 -0.32098 -0.31020 -0.30850 -0.00494 0.02528 0.02948 0.04832 0.05405 0.08201 0.09595 0.11223 0.11542 0.12233 0.12571 0.14143 0.14291 0.14588 0.16857 0.17049 0.18348 0.18454 0.18913 0.19122 0.20239 0.21386 0.21985 0.22720 0.22854 0.23678 0.24032 0.24646 0.25274 0.26759 0.27523 0.27690 0.28474 0.29247 0.30771 0.31098 0.32216 0.34624 0.37136 0.40583 0.41853 0.45788 0.47233 0.47628 0.48374 0.49704 0.51352 0.51514 0.52617 0.53661 0.54403 0.55236 0.56983 0.57428 0.58171 0.59047 0.59795 0.60596 0.61774 0.62888 0.64269 0.67355 0.68532 0.72088 0.72380 0.73898 0.75531 0.77378 0.77906 0.78891 0.80374 0.82082 0.82504 0.82986 0.83560 0.83974 0.84717 0.86408 0.86689 0.88376 0.88901 0.91168 0.91857 0.92956 0.93584 0.94237 0.95784 0.96091 0.97237 0.98620 1.00306 1.00772 1.01838 1.02538 1.03916 1.04918 1.05178 1.06883 1.07209 1.08255 1.09991 1.11021 1.11862 1.12471 1.13339 1.14546 1.15163 1.16247 1.18445 1.19339 1.20235 1.21065 1.22050 1.23337 1.24245 1.25729 1.27721 1.29124 1.29316 1.29855 1.32470 1.34187 1.35814 1.36378 1.37930 1.40049 1.42503 1.43535 1.46442 1.47116 1.50534 1.51368 1.52254 1.53319 1.55323 1.56317 1.57410 1.58009 1.58804 1.60785 1.62273 1.67105 1.70447 1.72675 1.76890 1.78371 1.81367 1.86158 1.88504 1.94994 1.97969 1.98016 2.02012 2.03525 2.10233 2.11215 2.17171 2.18826 2.20390 2.23263 2.31403 2.67637 2.68850 2.70413 2.71320 2.72716 2.73785 2.76476 2.79183 2.83086 2.84627 2.86466 2.88661 2.91006 2.93614 3.08910 3.10119 3.12723 3.13171 3.15825 3.16646 3.18393 3.22671 3.23045 3.25953 3.27920 3.28973 3.29687 3.32793 3.34425 3.35786 3.37123 3.39132 3.39366 3.41089 3.41982 3.43663 3.44192 3.45173 3.46600 3.47835 3.48603 3.49731 3.50686 3.52781 3.53245 3.54922 3.57277 3.59228 3.60378 3.76071 3.78624 3.79667 3.82530 3.85726 3.89234 3.95911 3.98992 4.00132 4.02039 4.02395 4.04784 4.11635 4.12798 4.13702 4.15354 4.18758 4.21691 4.23137 4.25756 4.26433 4.29190 4.30607 4.34360 4.35173 4.37275 4.39164 4.40228 4.61868 4.63110 4.63835 4.64568 4.64886 4.69773 4.73901 4.81226 4.82412 4.82944 4.84397 4.87853 4.88332 4.89714 5.02888 5.05019 5.07120 5.07645 5.09888 5.10961 5.12075 5.14777 5.15909 5.16833 5.18522 5.19289 5.23331 5.24100 5.24949 5.26424 5.28031 5.28244 5.29463 5.31159 5.31648 5.33318 5.34505 5.38467 5.38680 5.39058 5.40474 5.40975 5.44432 5.45814 5.46703 5.47825 5.48348 5.48661 5.49621 5.51604 5.56427 5.57263 5.57500 5.58294 5.58657 5.59897 5.60755 5.61836 5.65493 5.66894 5.71821 5.72723 5.75081 5.76722 5.77503 5.79414 5.81023 5.82936 5.86425 5.90702 6.91250 6.92713 6.95172 6.96204 6.97491 7.00033 7.01105 7.02731 7.02865 7.04383 7.07081 7.07531 7.08562 7.14809 14.34233 14.35846 14.36272 14.36822 14.37354 14.38952 14.39186 14.40161 14.40975 14.41315 14.41764 14.42454 14.42805 14.43424 14.44080 14.44897 14.45517 14.46264 14.47737 14.49410 14.51770 14.65045 14.65485 14.66251 14.67342 14.67402 14.69577 14.71147 15.03008 15.04664 15.05739 15.06166 15.08061 15.09335 15.10441 49.99211 50.00302 50.00865 50.01610 50.02572 50.04400 50.08141 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 -0.624159 0.331047 0.313403 0.326346 -0.687470 0.446664 -0.732102 0.464801 0.232353 0.247283 -0.610021 0.292859 -0.650952 0.399212 0.235357 -0.700473 0.474775 0.241511 -0.702429 0.232333 0.469660 -0.00000 0.6409 0.8204 -0.0193 1.0412 -41.9399 -34.7621 -52.6591 -3.8155 -1.9077 1.4523 1.1805 8.3583 -9.5387 -3.8155 -1.9077 1.4523 -27.4085 0.5161 -0.2710 -0.0366 9.7021 2.3183 17.1182 3.2545 -2.1099 16.4815 -970.8238 -352.8236 -338.1366 -72.4173 -58.3608 -7.2857 -16.8921 3.4545 0.6102 -292.1685 -223.7418 -113.4195 52.9172 4.2625 2.7515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3441326 RMSD=1.396e-09 Dipole=-0.338334,-0.061813,0.2225382 Quadrupole=0.3006933,3.0716955,-3.3723889,5.3205003,-1.6261905,3.8292192 PG=C01 [X(H14O7)] 0 -0.4412046685 0.51233712 -1.9306128619 0 0.05421035 -0.1568677875 -2.4417090215 0 0.2434701148 0.9304563695 -1.3775529985 0 1.3072761625 -0.8076060726 0.2465977599 0 -1.7554968637 0.3552019384 2.3353941222 0 -1.8223214185 -0.1053086789 1.469550943 0 -1.7405547026 -0.8941656305 -0.1037188125 0 -1.3501551821 -0.3352836113 -0.8376771624 0 -1.6462774076 -0.3328305819 2.9982464573 0 -2.540397587 -1.2952148679 -0.4565842274 0 1.043985325 -1.732393235 0.0899876005 0 0.0776198229 -1.7171808476 0.1775236718 0 1.2514603278 -1.5700277257 -2.6364834484 0 1.2831886071 -1.8244327529 -1.6871305662 0 1.3429652632 -2.3741909525 -3.1532987533 0 1.4821995198 1.1161762901 0.073586861 0 1.0737152152 1.6145863052 0.8242565789 0 2.3724882534 1.4618326221 -0.0409668044 0 0.1589191015 2.2520482846 2.1120874828 0 -0.259788119 3.1158184762 2.0585480551 0 -0.5652543566 1.602858276 2.2749743083