Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 6Agua-solo CONF9 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1406,-1.412,.2062;-1.7056,-.7112,.7608;-3.0807,-1.3272,.3716;-.355,.6167,-1.641;3.172,1.1586,-.2234;-.7177,-1.367,-2.4969;-.9238,.5729,1.4512;-.0756,.2597,1.8312;1.5713,-.3396,2.1248;1.5757,-1.2979,2.1481;-.6591,1.1071,.691;2.0187,-.0961,1.2873;2.5558,.4287,-.2997;1.7489,.8014,-.7091;.1574,1.3611,-1.2227;.0105,2.1353,-1.7688;-1.2482,-.645,-2.1556;-1.665,-.9899,-1.3236; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212867/Gau-9323.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212867/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF9/ #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 6Agua-solo CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 4 5 6 7 7 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.9939 0.9584 1.6567 1.6543 0.9959 1.6292 0.9583 0.9587 0.9808 0.9661 1.777 0.9586 0.9802 1.7558 0.9786 1.7634 0.9587 0.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 8 8 10 5 5 12 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 12 14 14 14 16 16 6 18 18 105.703 102.122 114.734 108.8135 103.3123 104.1515 110.209 101.4218 105.4839 110.6378 105.8688 103.8666 110.4568 106.5908 124.0863 113.0988 103.5731 105.611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 7 9 13 1 1 15 7 9 13 1 2 4 8 12 14 18 2 4 8 12 14 18 7 17 9 13 15 17 7 17 9 13 15 17 4 2 6 1 8 5 4 2 6 1 8 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5325 167.8651 171.9821 170.8717 169.7155 178.1617 180.0661 174.3699 174.7026 181.7541 182.2365 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 11 11 8 8 10 10 5 5 12 12 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 142.0391 -108.8785 -99.4154 9.667 1.2008 118.0422 113.847 -129.3116 -18.2679 91.0952 -124.4244 -15.0613 110.1216 -1.8989 -136.7176 111.2619 157.7197 27.0889 -87.0432 142.3261 -25.4146 87.3908 114.3138 -132.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 291.6424529309 18 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= 204 RedAO= T EigKep= 3.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00218 0.00276 0.00382 0.00513 0.00727 0.00795 0.00952 0.01461 0.01608 0.01736 0.01884 0.02199 0.02620 0.02851 0.03383 0.03742 0.03980 0.04225 0.05428 0.06001 0.06553 0.07096 0.07263 0.07489 0.08126 0.08752 0.08911 0.09943 0.10467 0.12632 0.13501 0.14258 0.14954 0.15391 0.18127 0.45261 0.47465 0.48985 0.50102 0.51140 0.52289 0.54193 0.55725 0.55787 0.55861 0.56045 0.58000 -6.29885167e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.87504 1.81614 3.22843 3.20830 1.87706 3.18054 1.81629 1.81691 1.84982 1.83487 3.46643 1.81656 1.85168 3.38967 1.85067 3.41057 1.81749 1.86984 1.86104 1.79837 2.15336 2.00735 1.82710 1.82246 2.09406 1.76988 1.85276 2.12702 1.85934 1.88792 1.97650 1.86069 2.18080 2.09185 1.84249 1.85634 2.92982 2.98578 2.93724 2.94337 2.93954 2.92504 3.12824 3.12735 2.95606 3.00905 3.20541 3.21485 2.26284 -2.06900 -1.76946 0.18188 -0.05214 2.13828 2.00475 -2.08801 -0.34154 1.63583 -2.24104 -0.26367 2.16295 0.04722 -1.96057 2.20689 2.40866 0.03523 -1.57325 2.33651 -0.47120 1.59085 2.06216 -2.15898 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00049 0.00032 -0.00002 0.00043 0.00001 0.00002 -0.00001 0.00004 0.00047 0.00001 0.00001 0.00012 -0.00002 0.00047 0.00001 -0.00001 0.00001 -0.00027 -0.00031 0.00006 -0.00003 -0.00001 0.00003 -0.00025 -0.00003 0.00077 0.00008 -0.00008 0.00026 0.00003 -0.00019 -0.00029 -0.00024 -0.00005 0.00018 -0.00001 0.00015 0.00012 -0.00004 0.00019 -0.00009 -0.00002 -0.00011 0.00036 -0.00002 -0.00029 0.00015 0.00019 -0.00036 -0.00032 0.00022 -0.00028 -0.00009 -0.00058 0.00019 0.00001 0.00019 0.00001 0.00098 0.00026 0.00089 0.00017 -0.00132 -0.00152 -0.00031 -0.00050 0.00032 -0.00012 0.00037 -0.00008 0.00001 -0.00000 0.00006 -0.00019 0.00003 -0.00033 -0.00001 -0.00000 -0.00000 -0.00001 0.00005 -0.00000 0.00001 -0.00010 0.00000 -0.00008 -0.00001 -0.00001 0.00001 0.00007 -0.00003 0.00003 0.00002 0.00001 -0.00006 -0.00010 -0.00000 0.00010 -0.00003 -0.00011 -0.00002 -0.00002 0.00004 0.00009 0.00009 0.00000 -0.00009 -0.00003 -0.00006 0.00002 0.00002 0.00005 0.00014 -0.00002 -0.00007 0.00049 0.00002 0.00025 0.00014 0.00013 0.00015 0.00015 0.00003 0.00023 0.00004 0.00024 0.00044 0.00031 0.00043 0.00031 0.00001 -0.00005 -0.00012 -0.00018 -0.00014 -0.00012 -0.00009 -0.00008 -0.00021 -0.00008 -0.00018 -0.00004 -0.00000 0.00001 0.00055 0.00014 0.00001 0.00009 -0.00000 0.00001 -0.00001 0.00003 0.00052 0.00001 0.00001 0.00002 -0.00002 0.00039 0.00001 -0.00002 0.00002 -0.00020 -0.00034 0.00008 -0.00001 -0.00000 -0.00003 -0.00035 -0.00003 0.00087 0.00006 -0.00020 0.00024 0.00001 -0.00015 -0.00020 -0.00015 -0.00005 0.00009 -0.00004 0.00009 0.00014 -0.00001 0.00024 0.00005 -0.00004 -0.00019 0.00085 0.00000 -0.00004 0.00029 0.00033 -0.00021 -0.00017 0.00025 -0.00005 -0.00005 -0.00035 0.00063 0.00032 0.00063 0.00032 0.00099 0.00021 0.00077 -0.00001 -0.00146 -0.00164 -0.00040 -0.00058 0.00011 -0.00020 0.00019 -0.00012 1.87504 1.81614 3.22897 3.20844 1.87707 3.18064 1.81629 1.81693 1.84981 1.83490 3.46695 1.81657 1.85169 3.38969 1.85065 3.41095 1.81750 1.86981 1.86106 1.79817 2.15301 2.00743 1.82709 1.82246 2.09403 1.76952 1.85272 2.12789 1.85940 1.88773 1.97674 1.86070 2.18065 2.09164 1.84234 1.85629 2.92991 2.98574 2.93733 2.94351 2.93953 2.92528 3.12829 3.12731 2.95588 3.00991 3.20541 3.21480 2.26313 -2.06867 -1.76967 0.18172 -0.05189 2.13824 2.00470 -2.08835 -0.34091 1.63616 -2.24042 -0.26335 2.16394 0.04743 -1.95979 2.20688 2.40720 0.03360 -1.57365 2.33593 -0.47109 1.59065 2.06234 -2.15910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001410 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.149001e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.9922 0.9611 1.7084 1.6978 0.9933 1.6831 0.9611 0.9615 0.9789 0.971 1.8344 0.9613 0.9799 1.7937 0.9793 1.8048 0.9618 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 8 8 10 5 5 12 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 12 14 14 14 16 16 6 18 18 106.6299 103.039 123.3784 115.0125 104.6853 104.4194 119.9807 101.4064 106.1551 121.8694 106.5326 108.1699 113.2452 106.6096 124.9507 119.8541 105.5666 106.3602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 15 7 9 13 1 1 15 7 9 13 2 4 8 12 14 18 2 4 8 12 14 7 17 9 13 15 17 7 17 9 13 15 4 2 6 1 8 5 4 2 6 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.8662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0724 168.2916 168.6428 168.4232 167.5926 179.2351 179.1842 169.37 172.4061 183.6565 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 18 18 2 2 3 3 2 2 11 11 8 8 10 10 5 5 12 12 14 14 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 129.6511 -118.5448 -101.3829 10.4212 -2.9875 122.5147 114.8638 -119.634 -19.5686 93.7264 -128.4023 -15.1073 123.9277 2.7055 -112.3321 126.4457 138.006 2.0187 -90.1405 133.8722 -26.9978 91.1491 118.1528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0138274923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1406,-1.412,.2062;-1.7056,-.7112,.7608;-3.0807,-1.3272,.3716;-.355,.6167,-1.6411;3.172,1.1586,-.2234;-.7177,-1.367,-2.4969;-.9238,.5729,1.4512;-.0756,.2597,1.8312;1.5713,-.3396,2.1248;1.5757,-1.2979,2.1481;-.6591,1.1071,.691;2.0186,-.0961,1.2873;2.5558,.4287,-.2997;1.7489,.8014,-.7091;.1574,1.3611,-1.2227;.0105,2.1352,-1.7688;-1.2482,-.645,-2.1556;-1.665,-.9899,-1.3236; 0.000000 0.993861 0.000000 0.958351 1.556203 0.000000 3.273536 3.058788 3.906255 0.000000 5.917431 5.315653 6.754991 3.839713 0.000000 3.055077 3.466768 3.716685 2.190621 5.165028 0.000000 2.640091 1.654333 3.070489 3.144422 4.463570 4.403757 0.000000 3.114314 2.178375 3.698526 3.501712 3.946734 4.668076 0.980804 0.000000 4.313786 3.568856 5.068543 4.336684 3.212650 5.258860 2.740824 1.776991 0.000000 4.194582 3.610529 4.983880 4.663790 3.769172 5.180822 3.198978 2.292058 0.958612 0.000000 2.962276 2.099066 3.448404 2.402362 3.939111 4.035694 0.966060 1.535760 3.020500 3.591873 0.000000 4.494355 3.811253 5.325175 3.836368 2.277482 4.839779 3.022024 2.192794 0.980199 1.543188 2.995610 0.000000 5.069529 4.536946 5.941751 3.210539 0.958256 4.332256 3.898012 3.390259 2.727249 3.151746 3.431850 1.755754 0.000000 4.567769 4.047453 5.387355 2.308452 1.545594 3.739312 3.444150 3.174138 3.060136 3.549744 2.802123 2.205454 0.978649 0.000000 3.874573 3.420444 4.500441 0.995851 3.182388 3.135540 2.989979 3.254791 4.012142 4.521520 2.096061 3.447885 2.733814 1.763435 0.000000 4.594623 4.176847 5.111295 1.567171 3.652006 3.650480 3.698910 4.060146 4.870401 5.438585 2.748810 4.283834 3.398395 2.433877 0.958695 0.000000 2.638712 2.952749 3.195361 1.629157 5.150160 0.958718 3.820609 4.252948 5.134616 5.188659 3.394014 4.777747 4.366623 3.628575 2.621072 3.076277 0.000000 1.656670 2.103290 2.234183 2.097159 5.405881 1.554428 3.269719 3.747039 4.773678 4.759168 3.076935 4.602730 4.569073 3.903993 2.976343 3.573847 0.992471 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1388,-1.3445,-.4916;-1.3555,-1.4675,.1077;-2.8737,-1.7713,-.0488;-.836,1.5366,.3555;2.9753,1.6073,-.1057;-1.9968,1.5351,-1.5022;-.0682,-1.4086,1.1451;.755,-1.57,.6371;2.1723,-1.4862,-.4317;1.9494,-1.816,-1.3037;-.0184,-.4741,1.3849;2.2786,-.5176,-.5374;2.2235,1.237,-.5704;1.439,1.4572,-.0285;-.0303,1.574,.9397;-.1936,2.2616,1.5875;-2.1427,1.2925,-.5863;-2.2496,.3058,-.585; 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0.000000 0.992228 0.000000 0.961058 1.566513 0.000000 3.347408 3.122945 4.064785 0.000000 6.177546 5.569209 7.036657 3.905012 0.000000 3.139534 3.558282 3.860022 2.316943 5.383846 0.000000 2.675909 1.697762 3.152546 3.103226 4.576671 4.456676 0.000000 3.230970 2.290408 3.810738 3.541957 4.130017 4.822439 0.978883 0.000000 4.625956 3.833861 5.339147 4.486147 3.393892 5.605417 2.790512 1.834358 0.000000 4.767415 4.100089 5.496991 4.997063 3.911686 5.750935 3.396358 2.459927 0.961283 0.000000 3.004415 2.158934 3.569693 2.330701 3.986199 4.070888 0.970974 1.540900 3.034479 3.745018 0.000000 4.804629 4.072662 5.608751 4.004835 2.441679 5.209808 3.054458 2.244091 0.979866 1.551890 2.991523 0.000000 5.271783 4.690320 6.149938 3.274100 0.961138 4.625813 3.829562 3.379568 2.755824 3.233584 3.303691 1.793737 0.000000 4.760507 4.202670 5.604532 2.378856 1.555176 4.022544 3.392894 3.190591 3.130938 3.719731 2.688653 2.296120 0.979332 0.000000 3.919478 3.457898 4.613238 0.993297 3.272659 3.276252 2.911826 3.258567 4.103752 4.759647 1.985802 3.568702 2.769923 1.804794 0.000000 4.577984 4.151693 5.162383 1.567740 3.755775 3.795788 3.573465 4.020783 4.927887 5.643868 2.614379 4.385026 3.454196 2.484166 0.961775 0.000000 2.681707 2.991268 3.342473 1.683071 5.260607 0.961469 3.811097 4.323232 5.357890 5.637641 3.372856 5.016421 4.509692 3.775055 2.668731 3.125838 0.000000 1.708410 2.160572 2.376743 2.169243 5.591851 1.561867 3.307057 3.865677 5.060229 5.287391 3.108225 4.897725 4.754355 4.088863 3.036665 3.602462 0.989476 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2716,-1.4038,-.411;-1.4445,-1.5176,.1251;-2.9501,-1.9357,.0138;-.8778,1.5462,.3373;2.9735,1.8546,-.2294;-2.2386,1.5264,-1.5378;-.0302,-1.3528,1.0498;.8005,-1.5637,.5768;2.3537,-1.4781,-.3953;2.3941,-1.8708,-1.2718;.0325,-.4019,1.2363;2.448,-.5114,-.5252;2.2683,1.2733,-.527;1.477,1.5011,.0031;-.0752,1.5559,.9224;-.2676,2.1631,1.643;-2.2406,1.2703,-.6111;-2.383,.2913,-.5928; 1.8701591 1.1585777 0.8508821 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.25525163e-01 9.76741821e-01 -4.56919934e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000912096 -0.000953224 -0.001562646 -0.000508457 0.000740703 0.001754924 -0.003696641 -0.000979907 0.001446058 -0.000820949 0.000302622 -0.001430602 0.003137478 0.002510938 -0.000852522 0.001145237 -0.003007652 -0.002324149 -0.001743592 -0.000788277 0.000827643 0.001381240 0.000571006 0.001359358 -0.001948817 0.001876133 0.001920719 0.001121187 -0.003609730 0.001004452 0.001651918 0.002739445 -0.002761946 0.001770261 -0.000649361 -0.001851310 -0.000215449 -0.002855477 0.002209083 -0.001606274 0.001894081 -0.001840884 0.000558428 -0.000536154 0.003888326 -0.000360032 0.002597837 -0.001638047 -0.000288460 0.001668983 -0.000317903 -0.000489176 -0.001521964 0.000169446 0.003888326 0.001791333 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.843776805578 -458.843777744475 -0.000000938897 -458.843777736289 0.000000008186 -458.843777762730 -0.000000026442 -458.843777763178 -0.000000000448 -458.843777763197 -0.000000000018 -458.843777763204 -0.000000000007 -458.843777763 7 4.573820425584e+02 -1.659964177451e+03 4.565674334049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT4021.600S Fri Sep 30 02:25:10 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.704603 0.418640 0.271735 0.448182 0.261453 0.265235 -0.695467 0.410958 -0.656361 0.255338 0.322151 0.397844 -0.652589 0.390835 -0.773476 0.296839 -0.679984 0.423269 -0.00000 -19.14406 -19.13337 -19.13108 -19.12059 -19.11954 -19.10706 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51729 -0.44691 -0.42027 -0.40966 -0.39563 -0.38230 -0.36100 -0.34146 -0.32981 -0.32839 -0.32015 -0.31605 -0.30402 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09899 0.10659 0.11716 0.11914 0.13153 0.13983 0.14397 0.15931 0.16402 0.17569 0.18066 0.19910 0.20399 0.21446 0.21719 0.22789 0.23435 0.24110 0.24562 0.26503 0.26919 0.27601 0.27703 0.29001 0.29691 0.31775 0.32814 0.34446 0.35215 0.42376 0.44441 0.48224 0.49177 0.49839 0.50563 0.52807 0.54726 0.57617 0.58392 0.59767 0.61298 0.61608 0.64046 0.91302 0.93295 0.94202 0.95078 0.96401 0.98656 0.99054 1.00482 1.01553 1.01905 1.04032 1.05833 1.06152 1.07324 1.08326 1.08731 1.09746 1.11144 1.20760 1.23728 1.25343 1.26936 1.27103 1.28236 1.30787 1.33247 1.33844 1.35697 1.36196 1.37031 1.40114 1.40985 1.43709 1.45045 1.46521 1.51872 1.54190 1.57299 1.59397 1.61765 1.62573 1.65222 1.67817 1.73401 1.76556 1.78713 1.80373 1.82062 2.01104 2.01300 2.02065 2.02408 2.03180 2.18710 2.28388 2.28620 2.29908 2.31583 2.31753 2.38757 2.46838 2.48762 2.49405 2.49910 2.51085 2.64158 2.67666 2.69797 2.70214 2.70413 2.75091 2.78335 3.06147 3.08360 3.09144 3.09595 3.11578 3.12246 3.13331 3.14181 3.17864 3.18255 3.18790 3.23466 3.28776 3.29939 3.31260 3.31550 3.32634 3.36540 3.65722 3.68158 3.68511 3.72216 3.72705 3.75760 3.87596 3.89173 3.89387 3.90029 3.91687 3.93586 4.96232 4.97218 4.97741 4.98390 5.00472 5.02828 5.35751 5.37012 5.37680 5.39297 5.40501 5.46632 5.63748 5.64110 5.65286 5.66241 5.67711 5.71009 49.85893 49.87300 49.88098 49.89836 49.91043 49.94116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.696609 0.408292 0.274827 0.437492 0.270064 0.271730 -0.704701 0.407374 -0.659373 0.261214 0.336022 0.393122 -0.656950 0.381919 -0.752595 0.294473 -0.682349 0.416048 -0.00000 -5.13347946e-02 1.01924745e+00 -1.95596580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1305 2.5907 -0.4972 2.6412 -36.9055 -35.6561 -37.4446 6.2954 -1.5373 5.6151 -0.2368 1.0126 -0.7759 6.2954 -1.5373 5.6151 1.3334 12.2399 -5.1617 1.1306 1.8617 -4.7129 -2.9333 12.4351 0.7668 18.0108 -831.9448 -475.9112 -149.9837 134.7385 -17.2170 36.3034 33.3560 4.1069 22.5612 -190.7219 -159.3752 -95.1026 1.0991 -14.7492 -35.7589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8437778 1.837E-9 1.09E-5 2.3997175,2.4132047,-4.8129222,2.0312621,-1.4890925,-4.1701331 C01 [X(H12O6)] 0.3842627 0.1528928 -0.9532705 -0.000003937 -0.000012427 0.000024519 0.000005783 0.000011443 0.000004212 -0.000003115 0.000001124 -0.000009169 -0.000015022 -0.000021567 -0.000013816 -0.000000487 -0.000002174 -0.000011393 -0.000002653 -0.000003847 -0.000002444 -0.000005322 -0.000008340 0.000004878 -0.000012178 -0.000000907 -0.000008530 0.000026463 -0.000003890 0.000023696 -0.000007090 -0.000005821 -0.000001175 0.000001633 0.000004633 -0.000001730 -0.000020968 0.000008824 -0.000017278 0.000017560 0.000007039 0.000005652 0.000001115 -0.000006493 0.000012099 0.000002514 0.000011611 0.000000050 0.000000942 0.000001377 -0.000001097 0.000011388 0.000014694 0.000013610 0.000003372 0.000004721 -0.000022083 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3219,-1.3806,.134;-1.8369,-.7339,.7094;-3.2477,-1.334,.3876;-.3428,.6261,-1.6719;3.3011,1.1293,-.361;-.8598,-1.4124,-2.6441;-.884,.5003,1.3811;-.071,.1958,1.8333;1.6497,-.2918,2.2413;1.8584,-1.213,2.4199;-.5612,1.0054,.6173;2.118,-.062,1.4118;2.5919,.4947,-.2262;1.7985,.8663,-.6638;.1471,1.3532,-1.205;-.0622,2.1686,-1.6703;-1.2817,-.6548,-2.2288;-1.7564,-1.0018,-1.433; Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 6Agua-solo CONF9 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3219,-1.3806,.134;-1.8369,-.7339,.7094;-3.2477,-1.334,.3876;-.3428,.6261,-1.6719;3.3011,1.1293,-.361;-.8598,-1.4124,-2.6441;-.884,.5003,1.3811;-.071,.1958,1.8333;1.6497,-.2918,2.2413;1.8584,-1.213,2.4199;-.5612,1.0054,.6173;2.1181,-.062,1.4118;2.5919,.4947,-.2262;1.7985,.8663,-.6638;.1471,1.3532,-1.205;-.0622,2.1686,-1.6703;-1.2817,-.6548,-2.2288;-1.7564,-1.0018,-1.433; Optimization 6Agua-solo CONF9 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.9922 0.9611 1.7084 1.6978 0.9933 1.6831 0.9611 0.9615 0.9789 0.971 1.8344 0.9613 0.9799 1.7937 0.9793 1.8048 0.9618 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 8 8 10 5 5 12 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 12 14 14 14 16 16 6 18 18 106.6299 103.039 123.3784 115.0125 104.6853 104.4194 119.9807 101.4064 106.1551 121.8694 106.5326 108.1699 113.2452 106.6096 124.9507 119.8541 105.5666 106.3602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 7 9 13 1 1 15 7 9 13 1 2 4 8 12 14 18 2 4 8 12 14 18 7 17 9 13 15 17 7 17 9 13 15 17 4 2 6 1 8 5 4 2 6 1 8 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0724 168.2916 168.6428 168.4232 167.5926 179.2351 179.1842 169.37 172.4061 183.6565 184.1971 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 11 11 8 8 10 10 5 5 12 12 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 129.6511 -118.5448 -101.3829 10.4212 -2.9875 122.5147 114.8638 -119.634 -19.5686 93.7264 -128.4023 -15.1073 123.9277 2.7055 -112.3321 126.4457 138.006 2.0187 -90.1405 133.8722 -26.9978 91.1491 118.1528 -123.7004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00092 0.00117 0.00210 0.00318 0.00356 0.00477 0.00617 0.00650 0.00748 0.00891 0.01026 0.01195 0.01341 0.01434 0.01558 0.01680 0.01703 0.01814 0.01966 0.02049 0.02148 0.02258 0.02450 0.02691 0.02810 0.03219 0.03343 0.05116 0.05868 0.06490 0.06713 0.07627 0.08433 0.09706 0.13248 0.41773 0.43498 0.44543 0.46671 0.47330 0.48275 0.49430 0.54141 0.54182 0.54230 0.54299 0.54313 Angle between quadratic step and forces= 66.04 degrees. 1 2 3 0.00074979 0.00000136 0.00000000 0.00000128 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.87504 1.81614 3.22843 3.20830 1.87706 3.18054 1.81629 1.81691 1.84982 1.83487 3.46643 1.81656 1.85168 3.38967 1.85067 3.41057 1.81749 1.86984 1.86104 1.79837 2.15336 2.00735 1.82710 1.82246 2.09406 1.76988 1.85276 2.12702 1.85934 1.88792 1.97650 1.86069 2.18080 2.09185 1.84249 1.85634 2.92982 2.98578 2.93724 2.94337 2.93954 2.92504 3.12824 3.12735 2.95606 3.00905 3.20541 3.21485 2.26284 -2.06900 -1.76946 0.18188 -0.05214 2.13828 2.00475 -2.08801 -0.34154 1.63583 -2.24104 -0.26367 2.16295 0.04722 -1.96057 2.20689 2.40866 0.03523 -1.57325 2.33651 -0.47120 1.59085 2.06216 -2.15898 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00002 0.00001 0.00076 -0.00017 0.00006 -0.00060 -0.00001 0.00000 -0.00002 0.00001 0.00095 0.00002 0.00000 0.00003 -0.00002 0.00025 -0.00000 -0.00005 -0.00000 -0.00029 -0.00098 0.00004 0.00020 0.00001 -0.00166 -0.00069 -0.00017 0.00209 0.00008 -0.00016 0.00024 0.00004 -0.00000 0.00060 0.00029 0.00003 0.00006 -0.00012 -0.00013 0.00014 0.00014 0.00005 0.00020 -0.00013 0.00009 0.00123 -0.00006 0.00024 0.00082 0.00096 -0.00048 -0.00034 0.00058 0.00151 -0.00028 0.00066 0.00235 0.00092 0.00211 0.00069 0.00165 -0.00019 -0.00072 -0.00256 -0.00291 -0.00330 -0.00020 -0.00059 -0.00129 -0.00064 -0.00091 -0.00025 0.00002 0.00001 0.00076 -0.00017 0.00006 -0.00060 -0.00001 0.00000 -0.00002 0.00001 0.00095 0.00002 0.00000 0.00003 -0.00002 0.00025 -0.00000 -0.00005 -0.00000 -0.00029 -0.00098 0.00004 0.00020 0.00001 -0.00166 -0.00069 -0.00017 0.00209 0.00008 -0.00016 0.00024 0.00004 -0.00000 0.00060 0.00029 0.00003 0.00006 -0.00012 -0.00013 0.00014 0.00015 0.00005 0.00020 -0.00013 0.00009 0.00123 -0.00006 0.00024 0.00082 0.00096 -0.00048 -0.00034 0.00058 0.00151 -0.00027 0.00066 0.00234 0.00093 0.00211 0.00069 0.00166 -0.00019 -0.00071 -0.00256 -0.00291 -0.00330 -0.00020 -0.00059 -0.00129 -0.00064 -0.00091 -0.00025 1.87506 1.81614 3.22918 3.20814 1.87712 3.17995 1.81627 1.81692 1.84980 1.83489 3.46738 1.81658 1.85168 3.38971 1.85065 3.41082 1.81749 1.86979 1.86104 1.79808 2.15238 2.00739 1.82731 1.82247 2.09239 1.76919 1.85259 2.12911 1.85943 1.88776 1.97674 1.86073 2.18080 2.09245 1.84278 1.85637 2.92987 2.98566 2.93712 2.94351 2.93968 2.92509 3.12845 3.12723 2.95615 3.01028 3.20535 3.21509 2.26365 -2.06804 -1.76995 0.18155 -0.05156 2.13980 2.00448 -2.08735 -0.33919 1.63676 -2.23893 -0.26298 2.16460 0.04703 -1.96128 2.20433 2.40575 0.03193 -1.57345 2.33592 -0.47249 1.59021 2.06125 -2.15923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.002883 0.000750 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.517297e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1842352352 18 18 18 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) -0.0133115103 0.000000 0.992228 0.000000 0.961058 1.566513 0.000000 3.347408 3.122945 4.064785 0.000000 6.177546 5.569209 7.036657 3.905012 0.000000 3.139534 3.558282 3.860022 2.316943 5.383846 0.000000 2.675909 1.697762 3.152546 3.103226 4.576671 4.456676 0.000000 3.230970 2.290408 3.810738 3.541957 4.130017 4.822439 0.978883 0.000000 4.625956 3.833861 5.339147 4.486147 3.393892 5.605417 2.790512 1.834358 0.000000 4.767415 4.100089 5.496991 4.997063 3.911686 5.750935 3.396358 2.459927 0.961283 0.000000 3.004415 2.158934 3.569693 2.330701 3.986199 4.070888 0.970974 1.540900 3.034479 3.745018 0.000000 4.804629 4.072662 5.608751 4.004835 2.441679 5.209808 3.054458 2.244091 0.979866 1.551890 2.991523 0.000000 5.271783 4.690320 6.149938 3.274100 0.961138 4.625813 3.829562 3.379568 2.755824 3.233584 3.303691 1.793737 0.000000 4.760507 4.202670 5.604532 2.378856 1.555176 4.022544 3.392894 3.190591 3.130938 3.719731 2.688653 2.296120 0.979332 0.000000 3.919478 3.457898 4.613238 0.993297 3.272659 3.276252 2.911826 3.258567 4.103752 4.759647 1.985802 3.568702 2.769923 1.804794 0.000000 4.577984 4.151693 5.162383 1.567740 3.755775 3.795788 3.573465 4.020783 4.927887 5.643868 2.614379 4.385026 3.454196 2.484166 0.961775 0.000000 2.681707 2.991268 3.342473 1.683071 5.260607 0.961469 3.811097 4.323232 5.357890 5.637641 3.372856 5.016421 4.509692 3.775055 2.668731 3.125838 0.000000 1.708410 2.160572 2.376743 2.169243 5.591851 1.561867 3.307057 3.865677 5.060229 5.287391 3.108225 4.897725 4.754355 4.088863 3.036665 3.602462 0.989476 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2716,-1.4038,-.411;-1.4445,-1.5176,.1251;-2.9501,-1.9357,.0138;-.8778,1.5462,.3373;2.9735,1.8546,-.2294;-2.2386,1.5264,-1.5378;-.0302,-1.3528,1.0498;.8005,-1.5637,.5768;2.3537,-1.4781,-.3953;2.3941,-1.8708,-1.2718;.0325,-.4019,1.2363;2.448,-.5114,-.5252;2.2683,1.2733,-.527;1.477,1.5011,.0031;-.0752,1.5559,.9224;-.2676,2.1631,1.643;-2.2406,1.2703,-.6111;-2.383,.2913,-.5928; 1.8701591 1.1585777 0.8508821 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843777763209 -458.843777763 1 4.573820463519e+02 -1.659964178724e+03 4.565674308841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.56D+01 1.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.54D+00 1.87D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.25D-02 1.29D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.91D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.52D-08 1.95D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.39D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.80D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.038 0.908 54.459 0.350 0.787 47.300 61.361 1.489 61.826 0.056 1.622 58.367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1263.700S Fri Sep 30 02:28:12 2022 -19.14406 -19.13337 -19.13107 -19.12059 -19.11954 -19.10706 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51729 -0.44691 -0.42027 -0.40966 -0.39563 -0.38230 -0.36100 -0.34146 -0.32981 -0.32839 -0.32015 -0.31605 -0.30402 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09899 0.10659 0.11716 0.11914 0.13153 0.13983 0.14397 0.15931 0.16402 0.17569 0.18066 0.19910 0.20399 0.21446 0.21719 0.22789 0.23435 0.24110 0.24562 0.26503 0.26919 0.27601 0.27703 0.29001 0.29691 0.31775 0.32814 0.34446 0.35215 0.42376 0.44441 0.48224 0.49177 0.49839 0.50563 0.52807 0.54726 0.57617 0.58392 0.59767 0.61298 0.61608 0.64046 0.91302 0.93295 0.94202 0.95078 0.96401 0.98656 0.99054 1.00482 1.01553 1.01905 1.04032 1.05833 1.06152 1.07324 1.08326 1.08731 1.09746 1.11144 1.20760 1.23728 1.25343 1.26936 1.27103 1.28236 1.30787 1.33247 1.33844 1.35697 1.36196 1.37031 1.40114 1.40985 1.43709 1.45045 1.46521 1.51872 1.54190 1.57299 1.59397 1.61765 1.62573 1.65222 1.67817 1.73401 1.76556 1.78713 1.80373 1.82062 2.01104 2.01300 2.02065 2.02408 2.03180 2.18710 2.28388 2.28620 2.29908 2.31583 2.31753 2.38757 2.46838 2.48762 2.49405 2.49910 2.51085 2.64158 2.67666 2.69797 2.70214 2.70413 2.75091 2.78335 3.06147 3.08360 3.09144 3.09595 3.11578 3.12246 3.13331 3.14181 3.17864 3.18255 3.18790 3.23466 3.28776 3.29939 3.31260 3.31550 3.32634 3.36540 3.65722 3.68158 3.68511 3.72216 3.72705 3.75760 3.87596 3.89173 3.89387 3.90029 3.91687 3.93586 4.96232 4.97218 4.97741 4.98390 5.00472 5.02828 5.35751 5.37012 5.37680 5.39297 5.40501 5.46632 5.63748 5.64110 5.65286 5.66241 5.67711 5.71009 49.85893 49.87300 49.88098 49.89836 49.91043 49.94116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.696609 0.408292 0.274827 0.437492 0.270064 0.271730 -0.704701 0.407374 -0.659373 0.261214 0.336022 0.393122 -0.656950 0.381919 -0.752596 0.294473 -0.682349 0.416048 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.013490 0.038695 -0.005037 -0.004967 -0.020631 0.005429 -0.00000 -5.13349977e-02 1.01924759e+00 -1.95596469e-01 5.60378545e+01 9.07799714e-01 5.44585751e+01 3.49950818e-01 7.87453804e-01 4.73001610e+01 -2.5912 -0.0015 -0.0009 0.0006 2.4047 3.5390 32.8443 37.2779 55.7589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8427 37.2771 55.7584 76.9524 100.1945 166.6951 194.6143 197.7847 215.2215 242.5867 251.9445 261.3001 267.1759 298.7744 302.1535 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3219,-1.3806,.134;-1.8369,-.7339,.7094;-3.2477,-1.334,.3876;-.3428,.6261,-1.6719;3.3011,1.1293,-.361;-.8598,-1.4124,-2.6441;-.884,.5003,1.3811;-.071,.1958,1.8333;1.6497,-.2918,2.2413;1.8584,-1.213,2.4199;-.5612,1.0054,.6173;2.1181,-.062,1.4118;2.5919,.4947,-.2262;1.7985,.8663,-.6638;.1471,1.3532,-1.205;-.0622,2.1686,-1.6703;-1.2817,-.6548,-2.2288;-1.7564,-1.0018,-1.433; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF9 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1842352352 18 18 18 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) -0.0133115103 0.000000 0.992228 0.000000 0.961058 1.566513 0.000000 3.347408 3.122945 4.064785 0.000000 6.177546 5.569209 7.036657 3.905012 0.000000 3.139534 3.558282 3.860022 2.316943 5.383846 0.000000 2.675909 1.697762 3.152546 3.103226 4.576671 4.456676 0.000000 3.230970 2.290408 3.810738 3.541957 4.130017 4.822439 0.978883 0.000000 4.625956 3.833861 5.339147 4.486147 3.393892 5.605417 2.790512 1.834358 0.000000 4.767415 4.100089 5.496991 4.997063 3.911686 5.750935 3.396358 2.459927 0.961283 0.000000 3.004415 2.158934 3.569693 2.330701 3.986199 4.070888 0.970974 1.540900 3.034479 3.745018 0.000000 4.804629 4.072662 5.608751 4.004835 2.441679 5.209808 3.054458 2.244091 0.979866 1.551890 2.991523 0.000000 5.271783 4.690320 6.149938 3.274100 0.961138 4.625813 3.829562 3.379568 2.755824 3.233584 3.303691 1.793737 0.000000 4.760507 4.202670 5.604532 2.378856 1.555176 4.022544 3.392894 3.190591 3.130938 3.719731 2.688653 2.296120 0.979332 0.000000 3.919478 3.457898 4.613238 0.993297 3.272659 3.276252 2.911826 3.258567 4.103752 4.759647 1.985802 3.568702 2.769923 1.804794 0.000000 4.577984 4.151693 5.162383 1.567740 3.755775 3.795788 3.573465 4.020783 4.927887 5.643868 2.614379 4.385026 3.454196 2.484166 0.961775 0.000000 2.681707 2.991268 3.342473 1.683071 5.260607 0.961469 3.811097 4.323232 5.357890 5.637641 3.372856 5.016421 4.509692 3.775055 2.668731 3.125838 0.000000 1.708410 2.160572 2.376743 2.169243 5.591851 1.561867 3.307057 3.865677 5.060229 5.287391 3.108225 4.897725 4.754355 4.088863 3.036665 3.602462 0.989476 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2716,-1.4038,-.411;-1.4445,-1.5176,.1251;-2.9501,-1.9357,.0138;-.8778,1.5462,.3373;2.9735,1.8546,-.2294;-2.2386,1.5264,-1.5378;-.0302,-1.3528,1.0498;.8005,-1.5637,.5768;2.3537,-1.4781,-.3953;2.3941,-1.8708,-1.2718;.0325,-.4019,1.2363;2.448,-.5114,-.5252;2.2683,1.2733,-.527;1.477,1.5011,.0031;-.0752,1.5559,.9224;-.2676,2.1631,1.643;-2.2406,1.2703,-.6111;-2.383,.2913,-.5928; 1.8701591 1.1585777 0.8508821 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843777763210 -458.843777763 1 4.573820405906e+02 -1.659964177215e+03 4.565674351363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT24.900S Fri Sep 30 02:28:15 2022 -19.14406 -19.13337 -19.13108 -19.12059 -19.11954 -19.10706 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51729 -0.44691 -0.42027 -0.40966 -0.39563 -0.38230 -0.36100 -0.34146 -0.32981 -0.32839 -0.32015 -0.31605 -0.30402 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09899 0.10659 0.11716 0.11914 0.13153 0.13983 0.14397 0.15931 0.16402 0.17569 0.18066 0.19910 0.20399 0.21446 0.21719 0.22789 0.23435 0.24110 0.24562 0.26503 0.26919 0.27601 0.27703 0.29001 0.29691 0.31775 0.32814 0.34446 0.35215 0.42376 0.44441 0.48224 0.49177 0.49839 0.50563 0.52807 0.54726 0.57617 0.58392 0.59767 0.61298 0.61608 0.64046 0.91302 0.93295 0.94202 0.95078 0.96401 0.98656 0.99054 1.00482 1.01553 1.01905 1.04032 1.05833 1.06152 1.07324 1.08326 1.08731 1.09746 1.11144 1.20760 1.23728 1.25343 1.26936 1.27103 1.28236 1.30787 1.33247 1.33844 1.35697 1.36196 1.37031 1.40114 1.40985 1.43709 1.45045 1.46521 1.51872 1.54190 1.57299 1.59397 1.61765 1.62573 1.65222 1.67817 1.73401 1.76556 1.78713 1.80373 1.82062 2.01104 2.01300 2.02065 2.02408 2.03180 2.18710 2.28388 2.28620 2.29908 2.31583 2.31753 2.38757 2.46838 2.48762 2.49405 2.49910 2.51085 2.64158 2.67666 2.69797 2.70214 2.70413 2.75091 2.78335 3.06147 3.08360 3.09144 3.09595 3.11578 3.12246 3.13331 3.14181 3.17864 3.18255 3.18790 3.23466 3.28776 3.29939 3.31260 3.31550 3.32634 3.36540 3.65722 3.68158 3.68511 3.72216 3.72705 3.75760 3.87596 3.89173 3.89387 3.90029 3.91687 3.93586 4.96232 4.97218 4.97741 4.98390 5.00472 5.02828 5.35751 5.37012 5.37680 5.39297 5.40501 5.46632 5.63748 5.64110 5.65286 5.66241 5.67711 5.71009 49.85893 49.87300 49.88098 49.89836 49.91043 49.94116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.696609 0.408292 0.274827 0.437492 0.270064 0.271730 -0.704701 0.407374 -0.659373 0.261214 0.336022 0.393122 -0.656950 0.381919 -0.752595 0.294473 -0.682349 0.416048 -0.00000 -0.1305 2.5907 -0.4972 2.6412 -36.9055 -35.6561 -37.4446 6.2954 -1.5373 5.6151 -0.2368 1.0126 -0.7759 6.2954 -1.5373 5.6151 1.3334 12.2399 -5.1617 1.1306 1.8617 -4.7129 -2.9333 12.4351 0.7668 18.0108 -831.9448 -475.9113 -149.9837 134.7385 -17.2170 36.3034 33.3560 4.1069 22.5612 -190.7219 -159.3752 -95.1026 1.0991 -14.7492 -35.7589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437778 RMSD=2.283e-09 Dipole=0.3842628,0.1528928,-0.9532704 Quadrupole=2.3997169,2.4132056,-4.8129225,2.0312628,-1.4890925,-4.1701324 PG=C01 [X(H12O6)] 0 -2.3218920552 -1.3805615454 0.1339821686 0 -1.8369258977 -0.7338506465 0.7093864574 0 -3.2477041874 -1.3339629443 0.3876217344 0 -0.3427544993 0.6261330984 -1.6719330608 0 3.3010788229 1.1292645213 -0.3610351629 0 -0.8598185502 -1.4124134837 -2.6441468233 0 -0.884037502 0.5003127993 1.3811299442 0 -0.0709768347 0.1958197364 1.8332671381 0 1.6496759037 -0.2917804428 2.2412717804 0 1.8583671845 -1.2129712214 2.4199366762 0 -0.5612144392 1.0054239347 0.6172986151 0 2.1180499147 -0.0620425028 1.4118237616 0 2.5918992622 0.4947111413 -0.2261582823 0 1.7984999997 0.8662863335 -0.6638110683 0 0.1470577894 1.3532491898 -1.2050013766 0 -0.062187556 2.1685624994 -1.6702890026 0 -1.2817431575 -0.654833149 -2.2288467309 0 -1.7564326481 -1.0017617859 -1.4329993566 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3219,-1.3806,.134;-1.8369,-.7339,.7094;-3.2477,-1.334,.3876;-.3428,.6261,-1.6719;3.3011,1.1293,-.361;-.8598,-1.4124,-2.6441;-.884,.5003,1.3811;-.071,.1958,1.8333;1.6497,-.2918,2.2413;1.8584,-1.213,2.4199;-.5612,1.0054,.6173;2.1181,-.062,1.4118;2.5919,.4947,-.2262;1.7985,.8663,-.6638;.1471,1.3532,-1.205;-.0622,2.1686,-1.6703;-1.2817,-.6548,-2.2288;-1.7564,-1.0018,-1.433; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF9 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1842352352 18 18 18 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) -0.0133115103 0.000000 0.992228 0.000000 0.961058 1.566513 0.000000 3.347408 3.122945 4.064785 0.000000 6.177546 5.569209 7.036657 3.905012 0.000000 3.139534 3.558282 3.860022 2.316943 5.383846 0.000000 2.675909 1.697762 3.152546 3.103226 4.576671 4.456676 0.000000 3.230970 2.290408 3.810738 3.541957 4.130017 4.822439 0.978883 0.000000 4.625956 3.833861 5.339147 4.486147 3.393892 5.605417 2.790512 1.834358 0.000000 4.767415 4.100089 5.496991 4.997063 3.911686 5.750935 3.396358 2.459927 0.961283 0.000000 3.004415 2.158934 3.569693 2.330701 3.986199 4.070888 0.970974 1.540900 3.034479 3.745018 0.000000 4.804629 4.072662 5.608751 4.004835 2.441679 5.209808 3.054458 2.244091 0.979866 1.551890 2.991523 0.000000 5.271783 4.690320 6.149938 3.274100 0.961138 4.625813 3.829562 3.379568 2.755824 3.233584 3.303691 1.793737 0.000000 4.760507 4.202670 5.604532 2.378856 1.555176 4.022544 3.392894 3.190591 3.130938 3.719731 2.688653 2.296120 0.979332 0.000000 3.919478 3.457898 4.613238 0.993297 3.272659 3.276252 2.911826 3.258567 4.103752 4.759647 1.985802 3.568702 2.769923 1.804794 0.000000 4.577984 4.151693 5.162383 1.567740 3.755775 3.795788 3.573465 4.020783 4.927887 5.643868 2.614379 4.385026 3.454196 2.484166 0.961775 0.000000 2.681707 2.991268 3.342473 1.683071 5.260607 0.961469 3.811097 4.323232 5.357890 5.637641 3.372856 5.016421 4.509692 3.775055 2.668731 3.125838 0.000000 1.708410 2.160572 2.376743 2.169243 5.591851 1.561867 3.307057 3.865677 5.060229 5.287391 3.108225 4.897725 4.754355 4.088863 3.036665 3.602462 0.989476 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2716,-1.4038,-.411;-1.4445,-1.5176,.1251;-2.9501,-1.9357,.0138;-.8778,1.5462,.3373;2.9735,1.8546,-.2294;-2.2386,1.5264,-1.5378;-.0302,-1.3528,1.0498;.8005,-1.5637,.5768;2.3537,-1.4781,-.3953;2.3941,-1.8708,-1.2718;.0325,-.4019,1.2363;2.448,-.5114,-.5252;2.2683,1.2733,-.527;1.477,1.5011,.0031;-.0752,1.5559,.9224;-.2676,2.1631,1.643;-2.2406,1.2703,-.6111;-2.383,.2913,-.5928; 1.8701591 1.1585777 0.8508821 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843777763210 -458.843777763 1 4.573820405906e+02 -1.659964177215e+03 4.565674351363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.4034 167.47 0.0186 0.000 30 31 0.69580 -458.571708122 2 Singlet-A 7.7224 160.55 0.0540 0.000 27 31 -0.12028 29 31 0.64169 29 33 -0.13740 30 32 -0.11086 3 Singlet-A 7.8302 158.34 0.0419 0.000 27 31 0.17627 28 31 0.61016 28 32 -0.15690 28 33 -0.11863 29 31 0.13759 29 32 -0.12136 4 Singlet-A 7.8578 157.78 0.0496 0.000 26 31 0.17074 27 31 0.59559 27 32 0.17099 28 31 -0.21483 5 Singlet-A 7.9586 155.79 0.0643 0.000 26 31 0.63106 26 32 -0.18586 27 31 -0.19475 27 32 0.10180 6 Singlet-A 8.1437 152.25 0.0768 0.000 25 31 0.66498 25 33 0.13992 7 Singlet-A 8.3184 149.05 0.0110 0.000 29 31 0.19421 29 33 0.18407 30 32 0.55456 30 33 -0.24888 30 35 0.13994 8 Singlet-A 8.4146 147.34 0.0148 0.000 28 31 0.10085 28 33 0.10587 29 32 0.22916 29 35 0.14794 30 32 0.35885 30 33 0.48421 9 Singlet-A 8.5337 145.29 0.0184 0.000 28 31 0.21578 28 32 0.40686 28 33 0.26861 28 35 0.23843 29 32 0.22495 29 33 0.20589 30 32 -0.12761 30 33 -0.10871 10 Singlet-A 8.6108 143.99 0.0124 0.000 28 32 0.13083 28 33 -0.12154 29 32 -0.33788 29 33 0.36914 29 35 -0.10429 30 32 -0.10862 30 33 0.39090 11 Singlet-A 8.7563 141.59 0.0075 0.000 24 31 0.31162 26 31 -0.13495 26 32 -0.29841 26 34 0.17325 27 32 0.15613 28 32 0.22657 29 32 -0.20652 29 33 -0.24815 30 34 0.11643 12 Singlet-A 8.7929 141.00 0.0076 0.000 26 31 -0.10431 26 32 0.17706 27 31 -0.20576 27 32 0.55556 27 34 0.17732 27 35 -0.16605 13 Singlet-A 8.8255 140.48 0.0121 0.000 26 31 0.14712 26 32 0.41348 26 33 0.10484 26 34 -0.17250 27 34 0.10624 28 32 0.15541 28 33 0.14107 29 32 -0.30435 29 33 -0.19042 30 35 -0.14803 14 Singlet-A 8.9070 139.20 0.0149 0.000 24 31 0.53965 26 32 0.15945 28 33 -0.17386 29 32 0.28837 15 Singlet-A 8.9595 138.38 0.0101 0.000 24 31 0.15138 28 32 -0.34961 28 33 0.26909 28 34 0.14198 28 35 0.10598 29 33 0.14064 29 34 0.13592 29 35 0.11968 30 34 0.40953 16 Singlet-A 9.0203 137.45 0.0068 0.000 24 31 -0.17997 28 32 0.23192 28 33 -0.26914 28 34 -0.14327 30 34 0.52784 17 Singlet-A 9.1143 136.03 0.0004 0.000 29 33 -0.25699 30 35 0.62327 18 Singlet-A 9.1474 135.54 0.0173 0.000 23 31 -0.10298 25 33 0.16537 25 34 -0.10326 26 33 0.16174 27 33 0.59315 27 35 -0.15483 19 Singlet-A 9.2533 133.99 0.0091 0.000 26 32 -0.12237 26 33 0.54965 26 35 0.13315 27 33 -0.19006 28 33 -0.20011 28 34 0.16417 28 35 0.11603 29 35 0.10238 20 Singlet-A 9.2637 133.84 0.0032 0.000 25 32 0.18074 25 33 -0.20029 26 33 -0.23230 27 33 0.15118 28 33 -0.29621 28 34 0.29795 28 35 0.26349 29 33 -0.11857 29 34 0.20401 29 35 0.11573 PT1262.300S Fri Sep 30 02:31:06 2022 -19.14406 -19.13337 -19.13108 -19.12059 -19.11954 -19.10706 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51729 -0.44691 -0.42027 -0.40966 -0.39563 -0.38230 -0.36100 -0.34146 -0.32981 -0.32839 -0.32015 -0.31605 -0.30402 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09899 0.10659 0.11716 0.11914 0.13153 0.13983 0.14397 0.15931 0.16402 0.17569 0.18066 0.19910 0.20399 0.21446 0.21719 0.22789 0.23435 0.24110 0.24562 0.26503 0.26919 0.27601 0.27703 0.29001 0.29691 0.31775 0.32814 0.34446 0.35215 0.42376 0.44441 0.48224 0.49177 0.49839 0.50563 0.52807 0.54726 0.57617 0.58392 0.59767 0.61298 0.61608 0.64046 0.91302 0.93295 0.94202 0.95078 0.96401 0.98656 0.99054 1.00482 1.01553 1.01905 1.04032 1.05833 1.06152 1.07324 1.08326 1.08731 1.09746 1.11144 1.20760 1.23728 1.25343 1.26936 1.27103 1.28236 1.30787 1.33247 1.33844 1.35697 1.36196 1.37031 1.40114 1.40985 1.43709 1.45045 1.46521 1.51872 1.54190 1.57299 1.59397 1.61765 1.62573 1.65222 1.67817 1.73401 1.76556 1.78713 1.80373 1.82062 2.01104 2.01300 2.02065 2.02408 2.03180 2.18710 2.28388 2.28620 2.29908 2.31583 2.31753 2.38757 2.46838 2.48762 2.49405 2.49910 2.51085 2.64158 2.67666 2.69797 2.70214 2.70413 2.75091 2.78335 3.06147 3.08360 3.09144 3.09595 3.11578 3.12246 3.13331 3.14181 3.17864 3.18255 3.18790 3.23466 3.28776 3.29939 3.31260 3.31550 3.32634 3.36540 3.65722 3.68158 3.68511 3.72216 3.72705 3.75760 3.87596 3.89173 3.89387 3.90029 3.91687 3.93586 4.96232 4.97218 4.97741 4.98390 5.00472 5.02828 5.35751 5.37012 5.37680 5.39297 5.40501 5.46632 5.63748 5.64110 5.65286 5.66241 5.67711 5.71009 49.85893 49.87300 49.88098 49.89836 49.91043 49.94116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.696609 0.408292 0.274827 0.437492 0.270064 0.271730 -0.704701 0.407374 -0.659373 0.261214 0.336022 0.393122 -0.656950 0.381919 -0.752595 0.294473 -0.682349 0.416048 0.00000 -0.1305 2.5907 -0.4972 2.6412 -36.9055 -35.6561 -37.4446 6.2954 -1.5373 5.6151 -0.2368 1.0126 -0.7759 6.2954 -1.5373 5.6151 1.3334 12.2399 -5.1617 1.1306 1.8617 -4.7129 -2.9333 12.4351 0.7668 18.0108 -831.9448 -475.9113 -149.9837 134.7385 -17.2170 36.3034 33.3560 4.1069 22.5612 -190.7219 -159.3752 -95.1026 1.0991 -14.7492 -35.7589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437778 RMSD=2.283e-09 PG=C01 [X(H12O6)] 0 -2.3218920552 -1.3805615454 0.1339821686 0 -1.8369258977 -0.7338506465 0.7093864574 0 -3.2477041874 -1.3339629443 0.3876217344 0 -0.3427544993 0.6261330984 -1.6719330608 0 3.3010788229 1.1292645213 -0.3610351629 0 -0.8598185502 -1.4124134837 -2.6441468233 0 -0.884037502 0.5003127993 1.3811299442 0 -0.0709768347 0.1958197364 1.8332671381 0 1.6496759037 -0.2917804428 2.2412717804 0 1.8583671845 -1.2129712214 2.4199366762 0 -0.5612144392 1.0054239347 0.6172986151 0 2.1180499147 -0.0620425028 1.4118237616 0 2.5918992622 0.4947111413 -0.2261582823 0 1.7984999997 0.8662863335 -0.6638110683 0 0.1470577894 1.3532491898 -1.2050013766 0 -0.062187556 2.1685624994 -1.6702890026 0 -1.2817431575 -0.654833149 -2.2288467309 0 -1.7564326481 -1.0017617859 -1.4329993566 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3219,-1.3806,.134;-1.8369,-.7339,.7094;-3.2477,-1.334,.3876;-.3428,.6261,-1.6719;3.3011,1.1293,-.361;-.8598,-1.4124,-2.6441;-.884,.5003,1.3811;-.071,.1958,1.8333;1.6497,-.2918,2.2413;1.8584,-1.213,2.4199;-.5612,1.0054,.6173;2.1181,-.062,1.4118;2.5919,.4947,-.2262;1.7985,.8663,-.6638;.1471,1.3532,-1.205;-.0622,2.1686,-1.6703;-1.2817,-.6548,-2.2288;-1.7564,-1.0018,-1.433; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF9 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 287.1842352352 18 18 18 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) -0.0133115103 0.000000 0.992228 0.000000 0.961058 1.566513 0.000000 3.347408 3.122945 4.064785 0.000000 6.177546 5.569209 7.036657 3.905012 0.000000 3.139534 3.558282 3.860022 2.316943 5.383846 0.000000 2.675909 1.697762 3.152546 3.103226 4.576671 4.456676 0.000000 3.230970 2.290408 3.810738 3.541957 4.130017 4.822439 0.978883 0.000000 4.625956 3.833861 5.339147 4.486147 3.393892 5.605417 2.790512 1.834358 0.000000 4.767415 4.100089 5.496991 4.997063 3.911686 5.750935 3.396358 2.459927 0.961283 0.000000 3.004415 2.158934 3.569693 2.330701 3.986199 4.070888 0.970974 1.540900 3.034479 3.745018 0.000000 4.804629 4.072662 5.608751 4.004835 2.441679 5.209808 3.054458 2.244091 0.979866 1.551890 2.991523 0.000000 5.271783 4.690320 6.149938 3.274100 0.961138 4.625813 3.829562 3.379568 2.755824 3.233584 3.303691 1.793737 0.000000 4.760507 4.202670 5.604532 2.378856 1.555176 4.022544 3.392894 3.190591 3.130938 3.719731 2.688653 2.296120 0.979332 0.000000 3.919478 3.457898 4.613238 0.993297 3.272659 3.276252 2.911826 3.258567 4.103752 4.759647 1.985802 3.568702 2.769923 1.804794 0.000000 4.577984 4.151693 5.162383 1.567740 3.755775 3.795788 3.573465 4.020783 4.927887 5.643868 2.614379 4.385026 3.454196 2.484166 0.961775 0.000000 2.681707 2.991268 3.342473 1.683071 5.260607 0.961469 3.811097 4.323232 5.357890 5.637641 3.372856 5.016421 4.509692 3.775055 2.668731 3.125838 0.000000 1.708410 2.160572 2.376743 2.169243 5.591851 1.561867 3.307057 3.865677 5.060229 5.287391 3.108225 4.897725 4.754355 4.088863 3.036665 3.602462 0.989476 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2716,-1.4038,-.411;-1.4445,-1.5176,.1251;-2.9501,-1.9357,.0138;-.8778,1.5462,.3373;2.9735,1.8546,-.2294;-2.2386,1.5264,-1.5378;-.0302,-1.3528,1.0498;.8005,-1.5637,.5768;2.3537,-1.4781,-.3953;2.3941,-1.8708,-1.2718;.0325,-.4019,1.2363;2.448,-.5114,-.5252;2.2683,1.2733,-.527;1.477,1.5011,.0031;-.0752,1.5559,.9224;-.2676,2.1631,1.643;-2.2406,1.2703,-.6111;-2.383,.2913,-.5928; 1.8701591 1.1585777 0.8508821 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= 342 RedAO= T EigKep= 3.55D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.848637797728 -458.862722314071 -0.014084516343 -458.862812194665 -0.000089880594 -458.862860050155 -0.000047855490 -458.862872661110 -0.000012610955 -458.862872778571 -0.000000117462 -458.862872805686 -0.000000027114 -458.862872808535 -0.000000002849 -458.862872808585 -0.000000000050 -458.862872809 9 4.573289717074e+02 -1.660021216027e+03 4.566584477857e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT452.700S Fri Sep 30 02:32:07 2022 -19.14207 -19.13226 -19.13008 -19.11980 -19.11916 -19.10673 -1.03534 -1.02190 -1.01631 -1.00807 -1.00359 -0.98843 -0.55847 -0.54827 -0.54246 -0.53297 -0.52867 -0.51565 -0.44586 -0.41987 -0.40920 -0.39515 -0.38249 -0.36131 -0.34025 -0.32935 -0.32789 -0.31991 -0.31601 -0.30430 -0.00198 0.02939 0.03746 0.05232 0.05651 0.09791 0.10663 0.11698 0.11926 0.13057 0.13917 0.14287 0.15873 0.16283 0.17416 0.17879 0.19752 0.20225 0.21324 0.21383 0.22606 0.22976 0.23811 0.24348 0.26200 0.26570 0.27111 0.27528 0.28617 0.29464 0.31214 0.32157 0.33771 0.34155 0.40622 0.42145 0.46388 0.47112 0.47731 0.48216 0.49395 0.49898 0.52559 0.52801 0.54299 0.54953 0.55654 0.56791 0.58478 0.62509 0.63989 0.67474 0.68977 0.69549 0.70095 0.72750 0.74055 0.74195 0.75709 0.78231 0.79300 0.81279 0.82027 0.83083 0.83407 0.84114 0.85677 0.85842 0.87149 0.88518 0.89868 0.91965 0.92685 0.93650 0.94744 0.96383 0.98149 0.99364 0.99716 1.02309 1.03371 1.03593 1.05318 1.05811 1.06201 1.07472 1.09014 1.10540 1.10854 1.11786 1.12453 1.13783 1.14023 1.15290 1.17920 1.18679 1.19599 1.21206 1.21927 1.24370 1.25696 1.27636 1.29112 1.30652 1.32751 1.35183 1.36255 1.38568 1.39732 1.42383 1.45470 1.46931 1.48603 1.50588 1.52408 1.53366 1.56053 1.56248 1.56766 1.61202 1.61394 1.65317 1.66186 1.68182 1.73460 1.76588 1.79613 1.83790 1.84864 1.90268 2.00064 2.03019 2.10140 2.15322 2.18143 2.19383 2.22623 2.28615 2.67894 2.69721 2.70950 2.72028 2.73523 2.74075 2.77072 2.80141 2.81465 2.86268 2.88297 2.94510 3.04159 3.06425 3.12666 3.13838 3.16749 3.17257 3.19506 3.23734 3.25105 3.26715 3.30781 3.32212 3.32885 3.33599 3.34886 3.38499 3.38988 3.39503 3.41787 3.43000 3.43304 3.44375 3.47159 3.47577 3.50495 3.50635 3.51420 3.53192 3.56220 3.58664 3.74592 3.76461 3.77214 3.79204 3.83225 3.94836 3.98114 4.00207 4.01433 4.03539 4.03657 4.10407 4.11630 4.16160 4.17765 4.18297 4.21158 4.25334 4.29288 4.30842 4.32450 4.33711 4.35190 4.36842 4.62218 4.63118 4.63741 4.63924 4.64653 4.73361 4.80463 4.82297 4.83347 4.84366 4.86155 4.87587 5.07381 5.07772 5.09062 5.11090 5.11878 5.11989 5.12768 5.13910 5.15036 5.16540 5.18948 5.23446 5.25428 5.26538 5.27164 5.27865 5.31444 5.32336 5.34354 5.36184 5.38106 5.39096 5.40741 5.41763 5.45002 5.46348 5.47075 5.47937 5.49032 5.51651 5.52926 5.56140 5.57636 5.58139 5.58975 5.59408 5.59918 5.62124 5.65306 5.69513 5.71880 5.74006 5.77606 5.77990 5.78694 5.81448 5.83234 5.89644 6.91853 6.93327 6.94698 6.98006 6.99105 6.99192 7.01102 7.02562 7.05015 7.06541 7.07861 7.13035 14.35153 14.35555 14.36355 14.36643 14.36924 14.39454 14.39820 14.40097 14.40634 14.41671 14.42160 14.43263 14.43472 14.45104 14.46119 14.47403 14.49058 14.49562 14.65347 14.65949 14.66310 14.67044 14.67248 14.69077 15.04191 15.05145 15.05906 15.06546 15.07606 15.09896 49.98533 49.99671 50.00267 50.01366 50.02707 50.05982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.730629 0.487484 0.233995 0.496944 0.233619 0.228695 -0.743793 0.419509 -0.663782 0.224372 0.339132 0.438045 -0.668070 0.420194 -0.732384 0.247141 -0.701937 0.471463 -0.00000 -0.1353 2.4369 -0.4712 2.4857 -36.6029 -35.3395 -37.1686 5.8788 -1.4361 5.3313 -0.2326 1.0308 -0.7983 5.8788 -1.4361 5.3313 1.1391 11.1344 -5.0541 1.1130 1.6853 -4.6105 -2.8976 11.9741 0.9747 17.0052 -828.3171 -475.1119 -148.8852 130.0262 -16.2116 32.7823 31.9241 3.8852 21.7731 -188.2528 -159.1086 -93.9464 0.5748 -14.0512 -34.2461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8628728 RMSD=8.217e-09 Dipole=0.357651,0.1413634,-0.8991542 Quadrupole=2.2193081,2.2545668,-4.4738749,1.9332434,-1.3841758,-3.9715587 PG=C01 [X(H12O6)] 0 -2.3218920552 -1.3805615454 0.1339821686 0 -1.8369258977 -0.7338506465 0.7093864574 0 -3.2477041874 -1.3339629443 0.3876217344 0 -0.3427544993 0.6261330984 -1.6719330608 0 3.3010788229 1.1292645213 -0.3610351629 0 -0.8598185502 -1.4124134837 -2.6441468233 0 -0.884037502 0.5003127993 1.3811299442 0 -0.0709768347 0.1958197364 1.8332671381 0 1.6496759037 -0.2917804428 2.2412717804 0 1.8583671845 -1.2129712214 2.4199366762 0 -0.5612144392 1.0054239347 0.6172986151 0 2.1180499147 -0.0620425028 1.4118237616 0 2.5918992622 0.4947111413 -0.2261582823 0 1.7984999997 0.8662863335 -0.6638110683 0 0.1470577894 1.3532491898 -1.2050013766 0 -0.062187556 2.1685624994 -1.6702890026 0 -1.2817431575 -0.654833149 -2.2288467309 0 -1.7564326481 -1.0017617859 -1.4329993566