Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF58 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0717,1.1947,-1.6484;-.1108,1.8757,-2.3027;-.5945,1.3179,-.9399;1.5729,1.0896,-.4926;-1.6256,1.2194,.5042;-1.9735,.2979,.3954;-2.3496,-1.3142,.0668;-3.1249,-1.2793,-.5021;-2.3946,1.797,.5358;-1.6002,-1.5143,-.5448;2.1726,.89,.2468;1.6292,1.079,1.0394;-.2272,-1.6551,-1.5766;.5024,-1.7958,-.9346;-.1411,-.7159,-1.8109;1.8193,-1.8197,.2551;1.9992,-.8519,.2747;2.571,-2.1956,-.2128;.4055,1.2198,2.3618;-.3787,1.2545,1.7775;.4173,.3129,2.6836; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071468/Gau-31057.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071468/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 4 15 5 11 6 9 20 7 8 10 13 12 17 19 14 15 16 17 18 20 21 0.9618 0.9803 1.8976 1.9293 1.7772 0.9728 0.991 0.9623 1.7825 1.6877 0.9623 0.9877 1.7232 0.9794 1.7507 1.8072 0.982 0.9718 1.7748 0.9846 0.9619 0.9786 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 4 1 3 3 3 6 6 9 6 6 8 4 4 12 10 10 14 1 14 14 17 12 12 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 4 15 4 15 15 11 6 9 20 9 20 20 8 10 10 12 17 17 14 15 15 13 17 18 18 20 21 21 105.8891 127.1326 128.5326 95.9914 96.3364 94.7982 164.1823 99.5582 117.1976 99.9948 106.3246 110.0185 121.5876 105.0688 98.3371 104.6244 103.4998 98.9302 97.1334 102.2535 97.8165 103.3076 161.1878 97.8007 105.0119 104.5297 96.2302 99.3821 104.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 7 11 13 11 5 1 5 7 11 13 11 5 3 6 10 12 14 17 20 3 6 10 12 14 17 20 5 7 13 19 16 16 19 5 7 13 19 16 16 19 10 15 3 3 4 6 4 10 15 3 3 4 6 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.1729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.2653 172.8052 172.3544 172.691 175.2119 170.9299 170.1474 178.0021 178.4323 172.6291 178.2315 177.7849 182.6744 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 4 4 4 15 15 15 2 3 15 2 3 4 1 1 3 3 9 9 20 20 3 3 6 6 9 9 6 6 8 8 4 4 12 12 4 4 17 17 10 10 15 15 10 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 4 4 4 15 15 15 11 11 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 15 15 6 9 20 6 9 20 6 9 20 11 11 11 13 13 13 12 17 8 10 8 10 8 10 12 21 12 21 12 21 14 15 14 15 14 18 14 18 20 21 20 21 17 18 17 18 1 1 121.0413 6.865 -127.6266 -107.0914 138.7323 4.2407 -12.2881 -126.4643 99.0441 155.9995 40.864 -56.038 -163.3936 -47.2536 49.3334 -46.8349 52.7786 -87.8109 19.0405 33.5534 140.4048 170.0341 -83.1145 -7.6697 -107.4056 95.0538 -4.6822 -137.6633 122.6008 80.0391 -24.7852 -173.125 82.0507 -7.7028 99.4623 96.8898 -155.945 11.6041 116.3011 -87.8669 16.8301 -92.0801 161.1201 7.8062 -98.9936 57.3706 -47.2613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 391.5067919456 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 35 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00105 0.00185 0.00422 0.00513 0.00671 0.00697 0.01011 0.01022 0.01238 0.01490 0.01645 0.02001 0.02320 0.03039 0.03847 0.03979 0.04147 0.04530 0.04636 0.04759 0.05202 0.05360 0.05488 0.05545 0.05671 0.06043 0.06271 0.06321 0.06583 0.06782 0.06862 0.06947 0.07626 0.07839 0.08144 0.08374 0.08678 0.10096 0.10905 0.11360 0.14548 0.15436 0.46105 0.47053 0.47707 0.48506 0.49090 0.49745 0.51229 0.51453 0.52883 0.54986 0.55096 0.55190 0.55647 0.59485 -7.01682843e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.82313 1.85550 3.52811 3.51469 3.42215 1.84700 1.86706 1.82360 3.39365 3.31131 1.82382 1.86666 3.33118 1.85422 3.34076 3.45202 1.85427 1.84687 3.44658 1.86498 1.82349 1.85581 1.82361 1.85837 2.20072 2.24452 1.74263 1.75768 1.56713 2.89307 1.75718 2.13394 1.70828 1.85803 1.90044 2.07476 1.94797 1.73136 1.83792 1.80210 1.75522 1.82514 1.83644 1.70820 1.81208 2.90081 1.65244 1.94215 1.83719 1.69513 1.92008 1.83464 2.90982 2.96043 3.01236 2.97589 2.98847 3.01109 2.99327 2.93168 3.04404 3.09263 3.13287 3.09207 3.08985 3.11803 2.18616 0.13862 -2.18264 -1.76438 2.47127 0.15001 -0.19574 -2.24328 1.71864 2.69222 0.61763 -1.14223 -2.87864 -0.76062 0.98437 -0.67706 1.20566 -1.67392 0.23788 0.56850 2.48031 2.87183 -1.49955 -0.29246 -2.24370 1.50766 -0.44357 -2.60564 1.72631 1.58939 -0.25752 -2.69572 1.74056 -0.22195 1.74099 1.62594 -2.69430 0.31326 2.19651 -1.48453 0.39872 -1.56146 2.84845 0.18898 -1.68429 0.82851 -1.05429 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00026 -0.00008 0.00033 -0.00002 -0.00000 0.00000 0.00006 0.00002 0.00001 -0.00002 0.00027 0.00001 -0.00011 -0.00018 0.00000 0.00001 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00008 -0.00001 -0.00022 0.00025 -0.00013 0.00008 -0.00039 0.00011 0.00023 -0.00005 -0.00003 0.00006 0.00007 -0.00011 -0.00008 0.00004 0.00028 0.00024 -0.00022 -0.00031 0.00003 0.00014 -0.00012 0.00013 0.00004 -0.00018 0.00035 -0.00002 -0.00017 0.00041 0.00012 0.00007 0.00025 -0.00017 -0.00002 -0.00015 0.00032 0.00043 0.00015 -0.00002 -0.00004 0.00029 0.00028 0.00068 0.00022 0.00021 0.00061 0.00015 0.00008 0.00048 0.00002 0.00093 0.00108 0.00085 -0.00067 -0.00040 -0.00065 -0.00102 -0.00068 0.00058 0.00048 0.00043 0.00033 0.00036 0.00026 -0.00023 -0.00050 -0.00059 -0.00086 -0.00070 -0.00097 -0.00030 -0.00023 -0.00032 -0.00025 0.00007 0.00015 0.00022 0.00030 0.00004 0.00003 -0.00035 -0.00036 0.00018 0.00014 -0.00014 -0.00019 0.00023 0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00026 -0.00008 0.00033 -0.00002 -0.00000 0.00000 0.00006 0.00002 0.00001 -0.00002 0.00027 0.00001 -0.00011 -0.00018 0.00000 0.00001 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00008 -0.00001 -0.00022 0.00025 -0.00013 0.00008 -0.00039 0.00011 0.00023 -0.00005 -0.00003 0.00006 0.00007 -0.00010 -0.00008 0.00004 0.00028 0.00024 -0.00022 -0.00031 0.00003 0.00014 -0.00012 0.00013 0.00004 -0.00018 0.00035 -0.00002 -0.00017 0.00041 0.00012 0.00007 0.00025 -0.00017 -0.00002 -0.00015 0.00032 0.00043 0.00015 -0.00002 -0.00004 0.00029 0.00028 0.00068 0.00022 0.00021 0.00061 0.00015 0.00008 0.00048 0.00002 0.00093 0.00108 0.00085 -0.00067 -0.00040 -0.00065 -0.00102 -0.00068 0.00058 0.00048 0.00043 0.00033 0.00036 0.00026 -0.00023 -0.00050 -0.00059 -0.00086 -0.00070 -0.00097 -0.00030 -0.00024 -0.00032 -0.00025 0.00007 0.00015 0.00022 0.00030 0.00004 0.00003 -0.00035 -0.00036 0.00018 0.00014 -0.00014 -0.00019 0.00023 0.00055 1.82313 1.85548 3.52836 3.51461 3.42248 1.84698 1.86705 1.82360 3.39371 3.31132 1.82383 1.86664 3.33145 1.85422 3.34066 3.45184 1.85427 1.84688 3.44653 1.86499 1.82349 1.85581 1.82361 1.85838 2.20081 2.24451 1.74240 1.75793 1.56701 2.89315 1.75679 2.13406 1.70851 1.85797 1.90041 2.07482 1.94805 1.73125 1.83784 1.80215 1.75549 1.82538 1.83622 1.70790 1.81211 2.90095 1.65232 1.94228 1.83723 1.69495 1.92044 1.83462 2.90965 2.96084 3.01248 2.97596 2.98872 3.01092 2.99325 2.93153 3.04437 3.09306 3.13302 3.09205 3.08980 3.11832 2.18644 0.13931 -2.18242 -1.76417 2.47188 0.15015 -0.19567 -2.24280 1.71866 2.69315 0.61870 -1.14138 -2.87931 -0.76103 0.98373 -0.67808 1.20498 -1.67335 0.23836 0.56893 2.48064 2.87219 -1.49928 -0.29269 -2.24420 1.50708 -0.44443 -2.60634 1.72534 1.58909 -0.25776 -2.69603 1.74031 -0.22188 1.74114 1.62617 -2.69400 0.31330 2.19654 -1.48488 0.39836 -1.56128 2.84859 0.18884 -1.68448 0.82874 -1.05374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.000830 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.691556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 4 15 5 11 6 9 20 7 8 10 13 12 17 19 14 15 16 17 18 20 21 0.9648 0.9819 1.867 1.8599 1.8109 0.9774 0.988 0.965 1.7958 1.7523 0.9651 0.9878 1.7628 0.9812 1.7679 1.8267 0.9812 0.9773 1.8238 0.9869 0.9649 0.9821 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 4 1 3 3 3 6 6 9 6 6 8 4 4 12 10 10 14 1 14 14 17 12 12 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 4 15 4 15 15 11 6 9 20 9 20 20 8 10 10 12 17 17 14 15 15 13 17 18 18 20 21 21 106.4769 126.092 128.6016 99.8451 100.7077 89.7902 165.7605 100.6791 122.2659 97.8774 106.4571 108.8871 118.8752 111.6106 99.1994 105.305 103.253 100.5664 104.573 105.2205 97.8729 103.8245 166.2043 94.6778 111.2769 105.2635 97.1237 110.0127 105.1173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 5 7 11 13 11 5 1 5 7 11 13 11 3 6 10 12 14 17 20 3 6 10 12 14 17 5 7 13 19 16 16 19 5 7 13 19 16 16 10 15 3 3 4 6 4 10 15 3 3 4 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.7204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6201 172.5955 170.5058 171.2269 172.5228 171.5016 167.973 174.4109 177.1948 179.5002 177.1625 177.0351 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 4 4 4 15 15 15 2 3 15 2 3 4 1 1 3 3 9 9 20 20 3 3 6 6 9 9 6 6 8 8 4 4 12 12 4 4 17 17 10 10 15 15 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 5 5 5 5 5 5 5 5 5 4 4 4 15 15 15 11 11 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 15 6 9 20 6 9 20 6 9 20 11 11 11 13 13 13 12 17 8 10 8 10 8 10 12 21 12 21 12 21 14 15 14 15 14 18 14 18 20 21 20 21 17 18 17 18 1 125.2578 7.9426 -125.0561 -101.0915 141.5934 8.5947 -11.2152 -128.5304 98.4709 154.2528 35.3875 -65.4452 -164.9341 -43.5806 56.4005 -38.7927 69.0793 -95.9088 13.6297 32.5725 142.111 164.5438 -85.9177 -16.757 -128.5546 86.3827 -25.4149 -149.2919 98.9105 91.0653 -14.7549 -154.4532 99.7265 -12.7167 99.7515 93.1596 -154.3722 17.9483 125.8507 -85.0575 22.8449 -89.4651 163.2044 10.8278 -96.5027 47.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183754958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0717,1.1947,-1.6484;-.1108,1.8757,-2.3027;-.5945,1.3179,-.94;1.5729,1.0896,-.4926;-1.6256,1.2194,.5042;-1.9735,.2979,.3954;-2.3496,-1.3142,.0668;-3.1249,-1.2793,-.5021;-2.3946,1.797,.5358;-1.6003,-1.5143,-.5448;2.1726,.89,.2468;1.6292,1.079,1.0394;-.2272,-1.6551,-1.5766;.5024,-1.7958,-.9346;-.1411,-.7159,-1.8109;1.8193,-1.8197,.2551;1.9992,-.8519,.2747;2.571,-2.1956,-.2128;.4055,1.2198,2.3618;-.3787,1.2545,1.7775;.4173,.3129,2.6836; 0.000000 0.961830 0.000000 0.980252 1.549924 0.000000 1.897552 2.594095 2.224838 0.000000 2.741351 3.256388 1.777176 3.352689 0.000000 3.027299 3.638594 2.173794 3.740656 0.991022 0.000000 3.885804 4.560998 3.319948 4.634351 2.671149 1.687733 0.000000 4.201576 4.720327 3.652442 5.261321 3.082959 2.149192 0.962334 0.000000 3.349044 3.644064 2.376501 4.159229 0.962320 1.563426 3.146715 3.327821 0.000000 3.369272 4.098868 3.031322 4.105090 2.928198 2.075455 0.987744 1.543279 3.572591 0.000000 2.845864 3.561727 3.041164 0.972768 3.821130 4.190861 5.034022 5.773300 4.665415 4.543321 0.000000 3.108668 3.851261 2.986629 1.533061 3.301478 3.742274 4.743873 5.526295 4.118325 4.434444 0.979383 0.000000 2.866414 3.606627 3.062555 3.456763 3.814224 3.279173 2.705811 3.113266 4.590983 1.723240 3.944857 4.214901 0.000000 3.104625 3.965876 3.301312 3.109194 3.961078 3.504704 3.060800 3.689357 4.843885 2.156914 3.376230 3.664813 0.982033 0.000000 1.929325 2.638075 2.258459 2.816994 3.362895 3.042000 2.959959 3.306638 4.111000 2.090337 3.488010 3.805220 0.971821 1.532376 0.000000 3.970465 4.891211 4.135121 3.013958 4.600569 4.346184 4.203595 5.030959 5.560244 3.525091 2.732644 3.008924 2.751460 1.774845 3.054441 0.000000 3.406289 4.305269 3.593205 2.130734 4.181194 4.137593 4.378273 5.200326 5.137229 3.750561 1.750719 2.109516 3.004953 2.143327 2.991492 0.984586 0.000000 4.449929 5.304256 4.784729 3.444830 5.457763 5.219187 5.006672 5.776385 6.415466 4.239515 3.144911 3.630083 3.159447 2.227054 3.478273 0.961912 1.539446 0.000000 4.024136 4.738581 3.451234 3.086578 2.752417 3.221211 4.390756 5.187640 3.392382 4.466161 2.775674 1.807175 4.916951 4.468686 4.632141 3.959181 3.344809 4.793960 0.000000 3.455904 4.135908 2.726737 2.998179 1.782458 2.317041 3.661877 4.377084 2.429025 3.814660 2.997504 2.146458 4.442861 4.175665 4.100675 4.074237 3.514256 4.956278 0.978555 0.000000 4.434373 5.252120 3.894101 3.467989 3.121667 3.309372 4.141346 5.023087 3.837005 4.222781 3.058135 2.181540 4.736886 4.188700 4.644431 3.522936 3.108419 4.395431 0.962389 1.530121 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:-.1544,-.0281,2.0505;-.3501,-.2751,2.9592;-.496,-.7593,1.4941;1.5546,.0628,1.2309;-.9891,-1.8539,.1838;-1.5866,-1.2463,-.3221;-2.4656,-.0169,-1.0733;-3.3443,-.0637,-.6838;-1.5221,-2.6177,.4259;-2.0377,.7558,-.631;2.2853,.0737,.5888;2.1,-.7007,.0185;-1.1645,1.9558,.2448;-.3318,2.0257,-.271;-.9111,1.4062,1.0052;1.2426,1.9628,-1.0878;1.6711,1.2983,-.5012;1.6723,2.7941,-.865;1.4566,-1.9905,-1.0715;.5648,-2.0329,-.671;1.3291,-1.4708,-1.8714; 1.1959423 1.0893368 0.8610846 -19.12871 -19.12681 -19.12334 -19.12291 -19.12102 -19.11444 -19.11412 -1.03063 -1.01854 -1.01697 -1.01410 -1.00488 -0.99982 -0.99182 -0.54779 -0.53578 -0.53167 -0.52867 -0.52831 -0.52300 -0.52056 -0.43570 -0.41873 -0.41463 -0.40343 -0.39703 -0.39315 -0.37613 -0.33123 -0.32648 -0.32290 -0.32197 -0.32058 -0.31584 -0.31467 0.00735 0.04750 0.05319 0.05666 0.08332 0.09545 0.10718 0.11318 0.11400 0.12872 0.14235 0.15426 0.15669 0.16340 0.16439 0.17182 0.18321 0.18427 0.19602 0.20932 0.21142 0.21679 0.23174 0.23774 0.24310 0.25252 0.26489 0.26740 0.27177 0.28004 0.28328 0.28470 0.28764 0.30125 0.30663 0.35167 0.38316 0.39720 0.43187 0.44881 0.46504 0.48352 0.50718 0.52007 0.53081 0.53708 0.54573 0.55844 0.56857 0.58856 0.60706 0.61125 0.62344 0.64409 0.66295 0.67459 0.92888 0.94230 0.95669 0.96171 0.97242 0.98669 0.99808 1.00123 1.00659 1.02388 1.03459 1.04220 1.05750 1.07923 1.08493 1.09160 1.09247 1.10345 1.11859 1.13941 1.14967 1.21940 1.23069 1.24105 1.25068 1.27754 1.29215 1.30209 1.32052 1.33634 1.35531 1.37061 1.39724 1.39818 1.41370 1.43650 1.45006 1.46382 1.48423 1.50010 1.52209 1.55810 1.57970 1.58412 1.59615 1.61674 1.64432 1.65118 1.69104 1.69652 1.73563 1.74617 1.76605 1.79299 1.81192 1.85966 2.02362 2.03295 2.04107 2.04437 2.06098 2.19955 2.27586 2.30659 2.31285 2.32696 2.34466 2.36882 2.43677 2.47394 2.51264 2.59084 2.62341 2.63263 2.63835 2.69474 2.70451 2.72094 2.76027 2.76386 2.79045 2.79636 2.80504 2.84146 3.06035 3.07609 3.09013 3.09893 3.10917 3.11761 3.12272 3.13570 3.14583 3.15331 3.15986 3.17644 3.18537 3.20854 3.29271 3.30768 3.31887 3.33705 3.34145 3.37781 3.38212 3.68241 3.69859 3.71452 3.71802 3.72699 3.74895 3.76071 3.89427 3.91409 3.92393 3.92883 3.93697 3.94780 3.95502 4.99615 5.00646 5.02165 5.02759 5.03321 5.04698 5.06817 5.36870 5.39359 5.40898 5.42099 5.44666 5.48658 5.51776 5.65220 5.66605 5.67397 5.68802 5.69295 5.71591 5.74455 49.87914 49.89904 49.90494 49.91741 49.93326 49.94001 49.97529 1-A. -4.9728 -2.7311 3.6748 6.7596 -49.9898 -48.0267 -44.1580 16.1912 -7.0411 -3.7751 -2.5983 -0.6352 3.2335 16.1912 -7.0411 -3.7751 -70.2579 0.6445 37.0115 -3.2762 -3.2508 1.0552 -0.0281 -13.7885 9.1504 1.8046 -706.5920 -624.4278 -284.0667 66.3771 -35.9613 163.8334 -60.1350 -40.2669 2.0358 -230.0636 -220.1580 -185.7463 -16.1492 5.4617 0.5039 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:.0844,1.2195,-1.6129;.0124,1.8939,-2.2991;-.6186,1.4146,-.9558;1.5347,.9698,-.4641;-1.7137,1.3086,.4826;-2.0488,.3838,.3899;-2.3083,-1.3284,.123;-3.1287,-1.4929,-.358;-2.4908,1.8723,.5811;-1.5855,-1.4981,-.5286;2.1247,.7424,.2812;1.5801,.9496,1.0706;-.2087,-1.5839,-1.626;.5565,-1.8249,-1.061;-.0961,-.6245,-1.7748;1.9703,-1.9944,.0787;2.1087,-1.0226,.1804;2.7548,-2.3159,-.382;.3383,1.3678,2.3434;-.4495,1.3439,1.7575;.2238,.6257,2.9496; 0.000000 0.964760 0.000000 0.981887 1.559557 0.000000 1.866994 2.557058 2.253144 0.000000 2.762658 3.325602 1.810924 3.400496 0.000000 3.043001 3.709327 2.217815 3.730139 0.988004 0.000000 3.902621 4.651404 3.397544 4.516126 2.727104 1.752268 0.000000 4.388120 5.010416 3.887325 5.274784 3.249201 2.290763 0.965122 0.000000 3.445496 3.816006 2.465067 4.255767 0.965009 1.564482 3.238542 3.551564 0.000000 3.368912 4.146485 3.098578 3.978737 2.986048 2.144670 0.987791 1.552570 3.662027 0.000000 2.824605 3.527850 3.083546 0.977390 3.885214 4.190264 4.895398 5.744836 4.761250 4.409201 0.000000 3.084039 3.834589 3.026056 1.535506 3.365064 3.735201 4.605050 5.493508 4.202693 4.309174 0.981209 0.000000 2.818676 3.549173 3.099708 3.303125 3.883028 3.364733 2.744572 3.184725 4.693040 1.762785 3.807025 4.109675 0.000000 3.129805 3.957014 3.447649 3.020471 4.165964 3.710866 3.139307 3.766280 5.064724 2.231245 3.294129 3.645351 0.981238 0.000000 1.859895 2.574679 2.258744 2.630484 3.383731 3.084712 2.998502 3.458010 4.185582 2.129446 3.320789 3.658369 0.977323 1.541521 0.000000 4.092376 4.960446 4.403900 3.044808 4.964374 4.680314 4.330309 5.142137 5.924931 3.641260 2.748579 3.130964 2.796869 1.823849 3.095510 0.000000 3.512941 4.364396 3.830037 2.171247 4.487354 4.393842 4.427904 5.285911 5.449361 3.791531 1.767856 2.227331 2.991380 2.143360 2.973635 0.986906 0.000000 4.598422 5.377571 5.062245 3.505858 5.818292 5.564040 5.183171 5.940841 6.781210 4.419152 3.192110 3.762054 3.296336 2.352619 3.595635 0.964949 1.551296 0.000000 3.967261 4.683553 3.435542 3.077655 2.770742 3.237703 4.382317 5.244189 3.371018 4.490299 2.799158 1.826731 4.976749 4.672337 4.595440 4.369985 3.677848 5.180449 0.000000 3.414743 4.119697 2.719547 3.002092 1.795844 2.312986 3.642550 4.438568 2.414549 3.820131 3.027848 2.178603 4.480834 4.358518 4.059173 4.451689 3.825069 5.314008 0.982053 0.000000 4.603094 5.403817 4.072379 3.672875 3.210365 3.431503 4.268483 5.164109 3.812139 4.458892 3.278312 2.339821 5.099543 4.711749 4.897491 4.261105 3.733310 5.114523 0.965012 1.545958 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:-.1604,.043,2.0256;-.3834,.0108,2.9637;-.991,-.1415,1.5355;1.0016,-1.1124,1.131;-2.1873,-.3879,.1985;-2.063,.4472,-.3146;-1.4971,1.8817,-1.1466;-2.0545,2.6463,-.9562;-3.1347,-.4691,.3633;-.6612,2.0367,-.6435;1.475,-1.656,.4709;.7529,-1.9973,-.0991;.8001,2.0885,.3409;1.4685,1.5766,-.163;.5119,1.4705,1.0411;2.5654,.3888,-1.0072;2.2459,-.3928,-.4963;3.4844,.5092,-.739;-.7678,-2.4373,-1.0105;-1.3371,-1.7232,-.6495;-.6641,-2.2275,-1.9467; 1.1340948 1.0946998 0.8200258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.95644195e+00 -1.07449574e+00 1.44579538e+00 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 0.002684109 -0.002913132 -0.000360677 -0.000097273 0.001988436 -0.002338703 -0.001940505 0.000666822 0.002134143 -0.002222779 0.000643727 -0.003030374 0.002084671 0.000618772 0.000414287 -0.000463327 -0.000132651 0.000120591 -0.000180356 -0.001025657 0.002404871 -0.003163946 -0.000590135 -0.001317358 -0.002117426 0.001832769 0.000365079 0.001190480 -0.000623611 -0.000897311 0.003272503 -0.000245767 0.000317270 -0.001081439 0.000714310 0.001733895 -0.001173308 -0.002212732 -0.001150436 0.001284320 -0.000613871 0.000958619 0.000546526 0.003716745 -0.000876681 -0.001890660 -0.001620754 0.001326879 0.000735743 0.002182390 0.000011307 0.002763595 -0.002160310 -0.001031750 0.001906789 0.001999368 0.001341305 -0.002581170 0.000569509 -0.002473580 0.000443452 -0.002794227 0.002348625 0.003716745 0.001722522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361005008007 -535.361008606664 -0.000003598657 -535.361008623765 -0.000000017101 -535.361008642517 -0.000000018752 -535.361008644657 -0.000000002139 -535.361008644695 -0.000000000038 -535.361008644707 -0.000000000012 -535.361008645 7 5.335135879183e+02 -2.039668751904e+03 5.839902579668e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8045.700S Mon Apr 24 18:13:02 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 -0.739569 0.351726 0.388763 0.372985 -0.768030 0.439970 -0.759617 0.316765 0.339519 0.432287 -0.767788 0.391315 -0.753446 0.404201 0.360132 -0.765174 0.420843 0.322519 -0.702821 0.412364 0.303055 0.00000 -19.13125 -19.13039 -19.12345 -19.12294 -19.12052 -19.11366 -19.11329 -1.02898 -1.01679 -1.01383 -1.01317 -1.00444 -0.99758 -0.99069 -0.54968 -0.53632 -0.53207 -0.52954 -0.52719 -0.52029 -0.51965 -0.43709 -0.41595 -0.41367 -0.40123 -0.39314 -0.39206 -0.37249 -0.33247 -0.32766 -0.32291 -0.32175 -0.32033 -0.31616 -0.31407 0.00733 0.04701 0.05225 0.05551 0.08052 0.09718 0.10736 0.11322 0.11524 0.12231 0.14305 0.15355 0.15629 0.16194 0.16586 0.16780 0.17738 0.18052 0.19729 0.20816 0.21064 0.22143 0.22990 0.23341 0.23621 0.25132 0.25965 0.26547 0.27010 0.27572 0.27833 0.28374 0.28711 0.29556 0.31119 0.34097 0.36720 0.38845 0.41051 0.45565 0.45722 0.47195 0.49889 0.51797 0.52539 0.53625 0.54913 0.55719 0.57129 0.59261 0.60318 0.61208 0.62811 0.63967 0.64894 0.66359 0.93315 0.94525 0.95159 0.97409 0.97699 0.98538 0.99750 0.99906 1.01109 1.02695 1.03292 1.04088 1.05986 1.06831 1.08068 1.08597 1.09092 1.10542 1.11745 1.12178 1.13391 1.22689 1.23512 1.24253 1.25532 1.26905 1.27584 1.29816 1.31174 1.33561 1.33983 1.35814 1.38105 1.38598 1.40140 1.41509 1.42356 1.44446 1.47124 1.47993 1.53861 1.55734 1.57741 1.59948 1.60207 1.61500 1.62468 1.63104 1.67781 1.69924 1.74165 1.75418 1.77509 1.79697 1.80986 1.85059 2.02456 2.03331 2.03478 2.04569 2.05052 2.18953 2.26261 2.28931 2.30348 2.30943 2.34202 2.34468 2.39908 2.44472 2.52003 2.56342 2.58233 2.59218 2.60127 2.68507 2.69060 2.69433 2.73740 2.73801 2.78110 2.78561 2.79241 2.82685 3.06216 3.07556 3.08175 3.08720 3.10641 3.11351 3.11869 3.13020 3.13789 3.13943 3.15383 3.16824 3.18056 3.20475 3.28925 3.30792 3.31567 3.32338 3.33601 3.37039 3.37673 3.68014 3.69587 3.70724 3.71002 3.71911 3.73780 3.75035 3.89076 3.90740 3.91045 3.92207 3.92854 3.93137 3.94662 4.99373 5.00185 5.00606 5.01607 5.02575 5.03975 5.05927 5.35269 5.38240 5.39322 5.41353 5.44129 5.48424 5.49681 5.63972 5.64859 5.66808 5.67140 5.67768 5.70841 5.74853 49.86765 49.89074 49.89589 49.91623 49.92179 49.92751 49.96124 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 -0.733632 0.363739 0.379578 0.368347 -0.747938 0.420954 -0.751305 0.320665 0.343653 0.417845 -0.771311 0.401907 -0.764343 0.400815 0.372832 -0.766368 0.421614 0.324140 -0.721479 0.409301 0.310985 -0.00000 -2.24471599e+00 6.44471988e-01 1.20499885e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7055 1.6381 3.0628 6.6796 -31.3399 -62.5616 -41.7710 -2.5882 -3.0688 3.1388 13.8843 -17.3374 3.4531 -2.5882 -3.0688 3.1388 -22.5961 35.0245 35.7677 -26.1507 21.3262 7.0432 -15.0786 -15.3663 -9.4440 4.1090 -441.1665 -857.2032 -259.4931 24.3673 -23.7222 -83.0290 -24.2106 -8.8389 40.0405 -245.0776 -209.3038 -183.6837 -6.9556 -13.0997 9.0611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610086 1.581E-9 2.535E-5 6.1355523,-4.9346842,-1.2008681,-8.9226751,-2.2433858,-6.1349339 C01 [X(H14O7)] -2.1316106 1.2500612 -0.8942591 -0.000010626 0.000024743 0.000008231 0.000019972 -0.000006121 -0.000004339 -0.000000326 0.000003718 0.000009087 0.000051692 -0.000085055 -0.000041540 0.000014337 -0.000007947 -0.000008742 0.000024003 0.000033533 0.000012553 -0.000020274 -0.000014933 -0.000009529 -0.000020767 -0.000019421 -0.000012268 -0.000019948 -0.000005947 -0.000020133 0.000001787 0.000029620 0.000057755 -0.000036814 0.000071242 0.000033968 -0.000006543 -0.000020388 0.000006973 -0.000021171 0.000003234 -0.000041360 0.000008242 0.000015565 0.000034117 0.000003257 -0.000020392 -0.000019161 -0.000010306 -0.000043365 -0.000014034 -0.000002117 0.000035880 0.000002036 -0.000004540 -0.000005778 0.000007871 0.000036403 0.000010809 -0.000004949 0.000015775 0.000010723 0.000005090 -0.000022036 -0.000009719 -0.000001626 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:.0844,1.2195,-1.6129;.0124,1.8939,-2.2991;-.6186,1.4146,-.9558;1.5347,.9698,-.4641;-1.7137,1.3086,.4826;-2.0488,.3838,.3899;-2.3083,-1.3284,.123;-3.1287,-1.4929,-.358;-2.4908,1.8723,.5811;-1.5855,-1.4981,-.5286;2.1247,.7424,.2812;1.5801,.9496,1.0706;-.2087,-1.5839,-1.626;.5565,-1.8249,-1.061;-.0961,-.6245,-1.7748;1.9703,-1.9944,.0787;2.1087,-1.0226,.1804;2.7548,-2.3159,-.382;.3383,1.3678,2.3434;-.4495,1.3439,1.7575;.2238,.6257,2.9496; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF58 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0844,1.2195,-1.6129;.0124,1.8939,-2.2991;-.6186,1.4146,-.9558;1.5347,.9698,-.4641;-1.7137,1.3086,.4826;-2.0488,.3838,.3899;-2.3083,-1.3284,.123;-3.1287,-1.4929,-.358;-2.4908,1.8723,.5811;-1.5855,-1.4981,-.5286;2.1247,.7424,.2812;1.5801,.9496,1.0706;-.2087,-1.5839,-1.626;.5565,-1.8249,-1.061;-.0961,-.6245,-1.7748;1.9703,-1.9944,.0787;2.1087,-1.0226,.1804;2.7548,-2.3159,-.382;.3383,1.3678,2.3434;-.4495,1.3439,1.7575;.2238,.6257,2.9496; Optimization 7H2O-solo/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF58/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 4 15 5 11 6 9 20 7 8 10 13 12 17 19 14 15 16 17 18 20 21 0.9648 0.9819 1.867 1.8599 1.8109 0.9774 0.988 0.965 1.7958 1.7523 0.9651 0.9878 1.7628 0.9812 1.7679 1.8267 0.9812 0.9773 1.8238 0.9869 0.9649 0.9821 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 4 1 3 3 3 6 6 9 6 6 8 4 4 12 10 10 14 1 14 14 17 12 12 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 4 15 4 15 15 11 6 9 20 9 20 20 8 10 10 12 17 17 14 15 15 13 17 18 18 20 21 21 106.4769 126.092 128.6016 99.8451 100.7077 89.7902 165.7605 100.6791 122.2659 97.8774 106.4571 108.8871 118.8752 111.6106 99.1994 105.305 103.253 100.5664 104.573 105.2205 97.8729 103.8245 166.2043 94.6778 111.2769 105.2635 97.1237 110.0127 105.1173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 7 11 13 11 5 1 5 7 11 13 11 5 3 6 10 12 14 17 20 3 6 10 12 14 17 20 5 7 13 19 16 16 19 5 7 13 19 16 16 19 10 15 3 3 4 6 4 10 15 3 3 4 6 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.7204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.6201 172.5955 170.5058 171.2269 172.5228 171.5016 167.973 174.4109 177.1948 179.5002 177.1625 177.0351 178.65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 4 4 4 15 15 15 2 3 15 2 3 4 1 1 3 3 9 9 20 20 3 3 6 6 9 9 6 6 8 8 4 4 12 12 4 4 17 17 10 10 15 15 10 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 4 4 4 15 15 15 11 11 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 15 15 6 9 20 6 9 20 6 9 20 11 11 11 13 13 13 12 17 8 10 8 10 8 10 12 21 12 21 12 21 14 15 14 15 14 18 14 18 20 21 20 21 17 18 17 18 1 1 125.2578 7.9426 -125.0561 -101.0915 141.5934 8.5947 -11.2152 -128.5304 98.4709 154.2528 35.3875 -65.4452 -164.9341 -43.5806 56.4005 -38.7927 69.0793 -95.9088 13.6297 32.5725 142.111 164.5438 -85.9177 -16.757 -128.5546 86.3827 -25.4149 -149.2919 98.9105 91.0653 -14.7549 -154.4532 99.7265 -12.7167 99.7515 93.1596 -154.3722 17.9483 125.8507 -85.0575 22.8449 -89.4651 163.2044 10.8278 -96.5027 47.4699 -60.4066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00025 0.00028 0.00064 0.00092 0.00115 0.00144 0.00223 0.00267 0.00349 0.00385 0.00520 0.00542 0.00625 0.00640 0.00732 0.00807 0.00880 0.01017 0.01068 0.01083 0.01119 0.01212 0.01258 0.01282 0.01348 0.01371 0.01422 0.01562 0.01596 0.01691 0.01742 0.01747 0.01873 0.02101 0.02165 0.03939 0.04552 0.04884 0.05345 0.05692 0.06188 0.06381 0.40705 0.41381 0.41839 0.42718 0.43764 0.44556 0.46137 0.46693 0.47175 0.52584 0.52691 0.52712 0.52748 0.52826 Angle between quadratic step and forces= 74.45 degrees. 1 2 3 0.00509349 0.00002116 0.00000000 0.00002615 0.00000392 0.00000392 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.82313 1.85550 3.52811 3.51469 3.42215 1.84700 1.86706 1.82360 3.39365 3.31131 1.82382 1.86666 3.33118 1.85422 3.34076 3.45202 1.85427 1.84687 3.44658 1.86498 1.82349 1.85581 1.82361 1.85837 2.20072 2.24452 1.74263 1.75768 1.56713 2.89307 1.75718 2.13394 1.70828 1.85803 1.90044 2.07476 1.94797 1.73136 1.83792 1.80210 1.75522 1.82514 1.83644 1.70820 1.81208 2.90081 1.65244 1.94215 1.83719 1.69513 1.92008 1.83464 2.90982 2.96043 3.01236 2.97589 2.98847 3.01109 2.99327 2.93168 3.04404 3.09263 3.13287 3.09207 3.08985 3.11803 2.18616 0.13862 -2.18264 -1.76438 2.47127 0.15001 -0.19574 -2.24328 1.71864 2.69222 0.61763 -1.14223 -2.87864 -0.76062 0.98437 -0.67706 1.20566 -1.67392 0.23788 0.56850 2.48031 2.87183 -1.49955 -0.29246 -2.24370 1.50766 -0.44357 -2.60564 1.72631 1.58939 -0.25752 -2.69572 1.74056 -0.22195 1.74099 1.62594 -2.69430 0.31326 2.19651 -1.48453 0.39872 -1.56146 2.84845 0.18898 -1.68429 0.82851 -1.05429 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00068 0.00216 -0.00017 -0.00003 -0.00017 0.00002 0.00111 0.00117 -0.00000 -0.00015 0.00129 0.00003 -0.00001 -0.00129 0.00012 -0.00014 -0.00102 0.00009 -0.00000 -0.00008 0.00004 0.00009 -0.00363 0.00306 0.00051 -0.00015 0.00019 -0.00004 0.00183 -0.00156 -0.00066 -0.00027 -0.00372 0.00369 0.00638 -0.00103 0.00019 0.00041 -0.00337 0.00094 -0.00375 0.00166 -0.00014 -0.00275 0.00082 0.00071 0.00002 -0.00015 0.00070 -0.00035 -0.00041 0.00020 0.00090 0.00225 0.00181 -0.00024 -0.00031 0.00147 -0.00205 0.00048 0.00158 -0.00052 -0.00107 0.00340 0.01030 0.01033 0.00666 0.00616 0.00620 0.00252 0.00639 0.00642 0.00275 -0.01921 -0.01764 -0.01753 -0.01121 -0.00908 -0.00852 0.01889 0.01896 -0.00867 -0.00704 -0.00924 -0.00761 -0.00791 -0.00628 -0.00026 -0.00040 0.00066 0.00052 -0.00072 -0.00085 0.00511 0.00529 0.01199 0.01218 -0.00311 -0.00228 -0.00353 -0.00270 -0.00458 -0.00452 -0.00189 -0.00183 0.00223 0.00147 0.00347 0.00270 0.00328 0.00676 -0.00001 0.00002 0.00068 0.00216 -0.00017 -0.00003 -0.00017 0.00002 0.00111 0.00117 -0.00000 -0.00015 0.00129 0.00003 -0.00001 -0.00130 0.00012 -0.00014 -0.00102 0.00009 -0.00000 -0.00008 0.00004 0.00009 -0.00363 0.00306 0.00051 -0.00016 0.00019 -0.00006 0.00183 -0.00156 -0.00066 -0.00027 -0.00372 0.00369 0.00639 -0.00104 0.00018 0.00041 -0.00338 0.00094 -0.00375 0.00165 -0.00013 -0.00275 0.00081 0.00070 0.00002 -0.00015 0.00070 -0.00034 -0.00042 0.00020 0.00089 0.00225 0.00181 -0.00024 -0.00032 0.00147 -0.00206 0.00048 0.00157 -0.00051 -0.00107 0.00340 0.01030 0.01033 0.00666 0.00616 0.00620 0.00252 0.00639 0.00642 0.00275 -0.01921 -0.01764 -0.01752 -0.01121 -0.00907 -0.00852 0.01889 0.01897 -0.00868 -0.00704 -0.00925 -0.00761 -0.00791 -0.00627 -0.00026 -0.00040 0.00066 0.00053 -0.00072 -0.00086 0.00510 0.00529 0.01199 0.01217 -0.00310 -0.00228 -0.00353 -0.00271 -0.00459 -0.00453 -0.00189 -0.00183 0.00224 0.00147 0.00347 0.00270 0.00328 0.00676 1.82312 1.85552 3.52879 3.51685 3.42198 1.84697 1.86689 1.82363 3.39477 3.31248 1.82381 1.86650 3.33247 1.85425 3.34075 3.45073 1.85439 1.84673 3.44555 1.86508 1.82349 1.85574 1.82365 1.85847 2.19710 2.24758 1.74313 1.75752 1.56733 2.89300 1.75901 2.13238 1.70763 1.85776 1.89672 2.07845 1.95436 1.73032 1.83810 1.80251 1.75184 1.82609 1.83270 1.70986 1.81194 2.89806 1.65325 1.94285 1.83721 1.69497 1.92078 1.83430 2.90940 2.96063 3.01325 2.97814 2.99028 3.01085 2.99295 2.93315 3.04198 3.09311 3.13444 3.09156 3.08878 3.12143 2.19646 0.14896 -2.17598 -1.75822 2.47747 0.15253 -0.18935 -2.23686 1.72139 2.67301 0.59999 -1.15975 -2.88986 -0.76970 0.97585 -0.65817 1.22463 -1.68260 0.23084 0.55925 2.47269 2.86392 -1.50582 -0.29273 -2.24410 1.50833 -0.44305 -2.60636 1.72545 1.59449 -0.25223 -2.68373 1.75273 -0.22505 1.73871 1.62241 -2.69701 0.30867 2.19198 -1.48642 0.39689 -1.55922 2.84993 0.19245 -1.68159 0.83179 -1.04753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.025861 0.005098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.431006e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.8129895728 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) -0.0177352950 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964760 0.000000 0.981887 1.559557 0.000000 1.866994 2.557058 2.253144 0.000000 2.762658 3.325602 1.810924 3.400496 0.000000 3.043001 3.709327 2.217815 3.730139 0.988004 0.000000 3.902621 4.651404 3.397544 4.516126 2.727104 1.752268 0.000000 4.388120 5.010416 3.887325 5.274784 3.249201 2.290763 0.965122 0.000000 3.445496 3.816006 2.465067 4.255767 0.965009 1.564482 3.238542 3.551564 0.000000 3.368912 4.146485 3.098578 3.978737 2.986048 2.144670 0.987791 1.552570 3.662027 0.000000 2.824605 3.527850 3.083546 0.977390 3.885214 4.190264 4.895398 5.744836 4.761250 4.409201 0.000000 3.084039 3.834589 3.026056 1.535506 3.365064 3.735201 4.605050 5.493508 4.202693 4.309174 0.981209 0.000000 2.818676 3.549173 3.099708 3.303125 3.883028 3.364733 2.744572 3.184725 4.693040 1.762785 3.807025 4.109675 0.000000 3.129805 3.957014 3.447649 3.020471 4.165964 3.710866 3.139307 3.766280 5.064724 2.231245 3.294129 3.645351 0.981238 0.000000 1.859895 2.574679 2.258744 2.630484 3.383731 3.084712 2.998502 3.458010 4.185582 2.129446 3.320789 3.658369 0.977323 1.541521 0.000000 4.092376 4.960446 4.403900 3.044808 4.964374 4.680314 4.330309 5.142137 5.924931 3.641260 2.748579 3.130964 2.796869 1.823849 3.095510 0.000000 3.512941 4.364396 3.830037 2.171247 4.487354 4.393842 4.427904 5.285911 5.449361 3.791531 1.767856 2.227331 2.991380 2.143360 2.973635 0.986906 0.000000 4.598422 5.377571 5.062245 3.505858 5.818292 5.564040 5.183171 5.940841 6.781210 4.419152 3.192110 3.762054 3.296336 2.352619 3.595635 0.964949 1.551296 0.000000 3.967261 4.683553 3.435542 3.077655 2.770742 3.237703 4.382317 5.244189 3.371018 4.490299 2.799158 1.826731 4.976749 4.672337 4.595440 4.369985 3.677848 5.180449 0.000000 3.414743 4.119697 2.719547 3.002092 1.795844 2.312986 3.642550 4.438568 2.414549 3.820131 3.027848 2.178603 4.480834 4.358518 4.059173 4.451689 3.825069 5.314008 0.982053 0.000000 4.603094 5.403817 4.072379 3.672875 3.210365 3.431503 4.268483 5.164109 3.812139 4.458892 3.278312 2.339821 5.099543 4.711749 4.897491 4.261105 3.733310 5.114523 0.965012 1.545958 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:-.1604,.043,2.0256;-.3834,.0108,2.9637;-.991,-.1415,1.5355;1.0016,-1.1124,1.131;-2.1873,-.3879,.1985;-2.063,.4472,-.3146;-1.4971,1.8817,-1.1466;-2.0545,2.6463,-.9562;-3.1347,-.4691,.3633;-.6612,2.0367,-.6435;1.475,-1.656,.4709;.7529,-1.9973,-.0991;.8001,2.0885,.3409;1.4685,1.5766,-.163;.5119,1.4705,1.0411;2.5654,.3888,-1.0072;2.2459,-.3928,-.4963;3.4844,.5092,-.739;-.7678,-2.4373,-1.0105;-1.3371,-1.7232,-.6495;-.6641,-2.2275,-1.9467; 1.1340948 1.0946998 0.8200258 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.59D-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 -535.361008644706 -535.361008645 1 5.335135931296e+02 -2.039668753133e+03 5.839902539850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D+01 1.10D+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= 1.09D+00 1.47D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-02 1.37D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.21D-05 6.72D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.63D-08 2.00D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.49D-11 6.58D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.69D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.477 0.565 74.833 -0.735 0.087 74.964 72.354 0.280 68.668 -1.029 0.059 70.148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1728.300S Mon Apr 24 18:16:40 2023 -19.13125 -19.13039 -19.12345 -19.12294 -19.12052 -19.11366 -19.11329 -1.02898 -1.01679 -1.01383 -1.01317 -1.00444 -0.99758 -0.99069 -0.54968 -0.53632 -0.53207 -0.52954 -0.52719 -0.52029 -0.51965 -0.43709 -0.41595 -0.41367 -0.40123 -0.39314 -0.39206 -0.37249 -0.33247 -0.32766 -0.32291 -0.32175 -0.32033 -0.31616 -0.31407 0.00733 0.04701 0.05225 0.05551 0.08052 0.09718 0.10736 0.11322 0.11524 0.12231 0.14305 0.15355 0.15629 0.16194 0.16586 0.16780 0.17738 0.18052 0.19729 0.20816 0.21064 0.22143 0.22990 0.23341 0.23621 0.25132 0.25965 0.26547 0.27010 0.27572 0.27833 0.28374 0.28711 0.29556 0.31119 0.34097 0.36720 0.38845 0.41051 0.45565 0.45722 0.47195 0.49889 0.51797 0.52539 0.53625 0.54913 0.55719 0.57129 0.59261 0.60318 0.61208 0.62811 0.63967 0.64894 0.66359 0.93315 0.94525 0.95159 0.97409 0.97699 0.98538 0.99750 0.99906 1.01109 1.02695 1.03292 1.04088 1.05986 1.06831 1.08068 1.08597 1.09092 1.10542 1.11745 1.12178 1.13391 1.22689 1.23512 1.24253 1.25532 1.26905 1.27584 1.29816 1.31174 1.33561 1.33983 1.35814 1.38105 1.38598 1.40140 1.41509 1.42356 1.44446 1.47124 1.47993 1.53861 1.55734 1.57741 1.59948 1.60207 1.61500 1.62468 1.63104 1.67781 1.69924 1.74165 1.75418 1.77509 1.79697 1.80986 1.85059 2.02456 2.03331 2.03478 2.04569 2.05052 2.18953 2.26261 2.28931 2.30348 2.30943 2.34202 2.34468 2.39908 2.44472 2.52003 2.56342 2.58233 2.59218 2.60127 2.68507 2.69060 2.69433 2.73740 2.73801 2.78110 2.78561 2.79241 2.82685 3.06216 3.07556 3.08175 3.08720 3.10641 3.11351 3.11869 3.13020 3.13789 3.13943 3.15383 3.16824 3.18056 3.20475 3.28925 3.30792 3.31567 3.32338 3.33601 3.37039 3.37673 3.68014 3.69587 3.70724 3.71002 3.71911 3.73780 3.75035 3.89076 3.90740 3.91045 3.92207 3.92854 3.93137 3.94662 4.99373 5.00185 5.00606 5.01607 5.02575 5.03975 5.05927 5.35269 5.38240 5.39322 5.41353 5.44129 5.48424 5.49681 5.63972 5.64859 5.66808 5.67140 5.67768 5.70841 5.74853 49.86765 49.89074 49.89589 49.91623 49.92179 49.92751 49.96124 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 -0.733632 0.363739 0.379578 0.368347 -0.747938 0.420954 -0.751305 0.320665 0.343653 0.417845 -0.771311 0.401907 -0.764343 0.400815 0.372832 -0.766368 0.421614 0.324140 -0.721479 0.409301 0.310985 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 0.009686 0.016669 -0.012795 -0.001058 0.009304 -0.020613 -0.001193 0.00000 -2.24471609e+00 6.44472002e-01 1.20499877e+00 7.74773608e+01 5.64632873e-01 7.48331671e+01 -7.35394445e-01 8.74262859e-02 7.49643219e+01 -16.0573 -7.1954 -0.0010 -0.0005 0.0009 14.2238 30.0209 37.9478 51.6012 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 26.2261 37.8111 51.4035 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0844,1.2195,-1.6129;.0124,1.8939,-2.2991;-.6186,1.4146,-.9558;1.5347,.9698,-.4641;-1.7137,1.3086,.4826;-2.0488,.3838,.3899;-2.3083,-1.3284,.123;-3.1287,-1.4929,-.358;-2.4908,1.8723,.5811;-1.5855,-1.4981,-.5286;2.1247,.7424,.2812;1.5801,.9496,1.0706;-.2087,-1.5839,-1.626;.5565,-1.8249,-1.061;-.0961,-.6245,-1.7748;1.9703,-1.9944,.0787;2.1087,-1.0226,.1804;2.7548,-2.3159,-.382;.3383,1.3678,2.3434;-.4495,1.3439,1.7575;.2238,.6257,2.9496; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0844,1.2195,-1.6129;.0124,1.8939,-2.2991;-.6186,1.4146,-.9558;1.5347,.9698,-.4641;-1.7137,1.3086,.4826;-2.0488,.3838,.3899;-2.3083,-1.3284,.123;-3.1287,-1.4929,-.358;-2.4908,1.8723,.5811;-1.5855,-1.4981,-.5286;2.1247,.7424,.2812;1.5801,.9496,1.0706;-.2087,-1.5839,-1.626;.5565,-1.8249,-1.061;-.0961,-.6245,-1.7748;1.9703,-1.9944,.0787;2.1087,-1.0226,.1804;2.7548,-2.3159,-.382;.3383,1.3678,2.3434;-.4495,1.3439,1.7575;.2238,.6257,2.9496; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.8129895728 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) -0.0177352950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964760 0.000000 0.981887 1.559557 0.000000 1.866994 2.557058 2.253144 0.000000 2.762658 3.325602 1.810924 3.400496 0.000000 3.043001 3.709327 2.217815 3.730139 0.988004 0.000000 3.902621 4.651404 3.397544 4.516126 2.727104 1.752268 0.000000 4.388120 5.010416 3.887325 5.274784 3.249201 2.290763 0.965122 0.000000 3.445496 3.816006 2.465067 4.255767 0.965009 1.564482 3.238542 3.551564 0.000000 3.368912 4.146485 3.098578 3.978737 2.986048 2.144670 0.987791 1.552570 3.662027 0.000000 2.824605 3.527850 3.083546 0.977390 3.885214 4.190264 4.895398 5.744836 4.761250 4.409201 0.000000 3.084039 3.834589 3.026056 1.535506 3.365064 3.735201 4.605050 5.493508 4.202693 4.309174 0.981209 0.000000 2.818676 3.549173 3.099708 3.303125 3.883028 3.364733 2.744572 3.184725 4.693040 1.762785 3.807025 4.109675 0.000000 3.129805 3.957014 3.447649 3.020471 4.165964 3.710866 3.139307 3.766280 5.064724 2.231245 3.294129 3.645351 0.981238 0.000000 1.859895 2.574679 2.258744 2.630484 3.383731 3.084712 2.998502 3.458010 4.185582 2.129446 3.320789 3.658369 0.977323 1.541521 0.000000 4.092376 4.960446 4.403900 3.044808 4.964374 4.680314 4.330309 5.142137 5.924931 3.641260 2.748579 3.130964 2.796869 1.823849 3.095510 0.000000 3.512941 4.364396 3.830037 2.171247 4.487354 4.393842 4.427904 5.285911 5.449361 3.791531 1.767856 2.227331 2.991380 2.143360 2.973635 0.986906 0.000000 4.598422 5.377571 5.062245 3.505858 5.818292 5.564040 5.183171 5.940841 6.781210 4.419152 3.192110 3.762054 3.296336 2.352619 3.595635 0.964949 1.551296 0.000000 3.967261 4.683553 3.435542 3.077655 2.770742 3.237703 4.382317 5.244189 3.371018 4.490299 2.799158 1.826731 4.976749 4.672337 4.595440 4.369985 3.677848 5.180449 0.000000 3.414743 4.119697 2.719547 3.002092 1.795844 2.312986 3.642550 4.438568 2.414549 3.820131 3.027848 2.178603 4.480834 4.358518 4.059173 4.451689 3.825069 5.314008 0.982053 0.000000 4.603094 5.403817 4.072379 3.672875 3.210365 3.431503 4.268483 5.164109 3.812139 4.458892 3.278312 2.339821 5.099543 4.711749 4.897491 4.261105 3.733310 5.114523 0.965012 1.545958 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:-.1604,.043,2.0256;-.3834,.0108,2.9637;-.991,-.1415,1.5355;1.0016,-1.1124,1.131;-2.1873,-.3879,.1985;-2.063,.4472,-.3146;-1.4971,1.8817,-1.1466;-2.0545,2.6463,-.9562;-3.1347,-.4691,.3633;-.6612,2.0367,-.6435;1.475,-1.656,.4709;.7529,-1.9973,-.0991;.8001,2.0885,.3409;1.4685,1.5766,-.163;.5119,1.4705,1.0411;2.5654,.3888,-1.0072;2.2459,-.3928,-.4963;3.4844,.5092,-.739;-.7678,-2.4373,-1.0105;-1.3371,-1.7232,-.6495;-.6641,-2.2275,-1.9467; 1.1340948 1.0946998 0.8200258 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.59D-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 -535.361008644704 -535.361008645 1 5.335135854419e+02 -2.039668750935e+03 5.839902594751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT41.900S Mon Apr 24 18:16:45 2023 -19.13125 -19.13039 -19.12345 -19.12294 -19.12052 -19.11366 -19.11329 -1.02898 -1.01679 -1.01383 -1.01317 -1.00444 -0.99758 -0.99069 -0.54968 -0.53632 -0.53207 -0.52954 -0.52719 -0.52029 -0.51965 -0.43709 -0.41595 -0.41367 -0.40123 -0.39314 -0.39206 -0.37249 -0.33247 -0.32766 -0.32291 -0.32175 -0.32033 -0.31616 -0.31407 0.00733 0.04701 0.05225 0.05551 0.08052 0.09718 0.10736 0.11322 0.11524 0.12231 0.14305 0.15355 0.15629 0.16194 0.16586 0.16780 0.17738 0.18052 0.19729 0.20816 0.21064 0.22143 0.22990 0.23341 0.23621 0.25132 0.25965 0.26547 0.27010 0.27572 0.27833 0.28374 0.28711 0.29556 0.31119 0.34097 0.36720 0.38845 0.41051 0.45565 0.45722 0.47195 0.49889 0.51797 0.52539 0.53625 0.54913 0.55719 0.57129 0.59261 0.60318 0.61208 0.62811 0.63967 0.64894 0.66359 0.93315 0.94525 0.95159 0.97409 0.97699 0.98538 0.99750 0.99906 1.01109 1.02695 1.03292 1.04088 1.05986 1.06831 1.08068 1.08597 1.09092 1.10542 1.11745 1.12178 1.13391 1.22689 1.23512 1.24253 1.25532 1.26905 1.27584 1.29816 1.31174 1.33561 1.33983 1.35814 1.38105 1.38598 1.40140 1.41509 1.42356 1.44446 1.47124 1.47993 1.53861 1.55734 1.57741 1.59948 1.60207 1.61500 1.62468 1.63104 1.67781 1.69924 1.74165 1.75418 1.77509 1.79697 1.80986 1.85059 2.02456 2.03331 2.03478 2.04569 2.05052 2.18953 2.26261 2.28931 2.30348 2.30943 2.34202 2.34468 2.39908 2.44472 2.52003 2.56342 2.58233 2.59218 2.60127 2.68507 2.69060 2.69433 2.73740 2.73801 2.78110 2.78561 2.79241 2.82685 3.06216 3.07556 3.08175 3.08720 3.10641 3.11351 3.11869 3.13020 3.13789 3.13943 3.15383 3.16824 3.18056 3.20475 3.28925 3.30793 3.31567 3.32338 3.33601 3.37039 3.37673 3.68014 3.69587 3.70724 3.71002 3.71911 3.73780 3.75035 3.89076 3.90740 3.91045 3.92207 3.92854 3.93137 3.94662 4.99373 5.00185 5.00606 5.01607 5.02575 5.03975 5.05927 5.35269 5.38240 5.39322 5.41353 5.44129 5.48424 5.49681 5.63972 5.64859 5.66808 5.67140 5.67768 5.70841 5.74853 49.86765 49.89074 49.89589 49.91623 49.92179 49.92751 49.96124 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 -0.733632 0.363739 0.379578 0.368347 -0.747937 0.420954 -0.751305 0.320665 0.343653 0.417845 -0.771311 0.401907 -0.764343 0.400815 0.372832 -0.766368 0.421614 0.324140 -0.721479 0.409301 0.310985 -0.00000 -5.7055 1.6381 3.0628 6.6796 -31.3399 -62.5616 -41.7710 -2.5882 -3.0688 3.1388 13.8843 -17.3374 3.4531 -2.5882 -3.0688 3.1388 -22.5961 35.0245 35.7677 -26.1507 21.3262 7.0432 -15.0786 -15.3663 -9.4440 4.1090 -441.1665 -857.2033 -259.4931 24.3673 -23.7222 -83.0290 -24.2106 -8.8389 40.0405 -245.0776 -209.3038 -183.6837 -6.9556 -13.0997 9.0611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610086 RMSD=1.566e-09 Dipole=-2.1316106,1.2500612,-0.8942592 Quadrupole=6.1355517,-4.9346837,-1.200868,-8.9226749,-2.2433853,-6.1349332 PG=C01 [X(H14O7)] 0 0.0843830734 1.2195049981 -1.6129386151 0 0.0124061715 1.8938819657 -2.2990853166 0 -0.618641338 1.4146324955 -0.9558360757 0 1.5347229264 0.9697983225 -0.4641011876 0 -1.7137165133 1.3086474918 0.4825737471 0 -2.0487556752 0.3838205251 0.3898611829 0 -2.3082918113 -1.3284499839 0.123000216 0 -3.1286755477 -1.4928848641 -0.358031633 0 -2.4907586394 1.8723280739 0.5811237181 0 -1.5855098279 -1.4980635744 -0.5285743065 0 2.1247271161 0.7423564715 0.2811885041 0 1.5800549786 0.9495517654 1.0706014995 0 -0.2086692835 -1.5838647919 -1.6260066836 0 0.5565024257 -1.8248531741 -1.0609714221 0 -0.0961068395 -0.6245193181 -1.7748238384 0 1.9702739026 -1.9944017578 0.0787341483 0 2.1086600547 -1.0225538663 0.1804456613 0 2.7548363191 -2.3158700121 -0.3819682393 0 0.338306958 1.3678452872 2.3434082524 0 -0.4494690013 1.3438688285 1.7575219223 0 0.2238134548 0.625748906 2.9495705471 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0844,1.2195,-1.6129;.0124,1.8939,-2.2991;-.6186,1.4146,-.9558;1.5347,.9698,-.4641;-1.7137,1.3086,.4826;-2.0488,.3838,.3899;-2.3083,-1.3284,.123;-3.1287,-1.4929,-.358;-2.4908,1.8723,.5811;-1.5855,-1.4981,-.5286;2.1247,.7424,.2812;1.5801,.9496,1.0706;-.2087,-1.5839,-1.626;.5565,-1.8249,-1.061;-.0961,-.6245,-1.7748;1.9703,-1.9944,.0787;2.1087,-1.0226,.1804;2.7548,-2.3159,-.382;.3383,1.3678,2.3434;-.4495,1.3439,1.7575;.2238,.6257,2.9496; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.8129895728 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) -0.0177352950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964760 0.000000 0.981887 1.559557 0.000000 1.866994 2.557058 2.253144 0.000000 2.762658 3.325602 1.810924 3.400496 0.000000 3.043001 3.709327 2.217815 3.730139 0.988004 0.000000 3.902621 4.651404 3.397544 4.516126 2.727104 1.752268 0.000000 4.388120 5.010416 3.887325 5.274784 3.249201 2.290763 0.965122 0.000000 3.445496 3.816006 2.465067 4.255767 0.965009 1.564482 3.238542 3.551564 0.000000 3.368912 4.146485 3.098578 3.978737 2.986048 2.144670 0.987791 1.552570 3.662027 0.000000 2.824605 3.527850 3.083546 0.977390 3.885214 4.190264 4.895398 5.744836 4.761250 4.409201 0.000000 3.084039 3.834589 3.026056 1.535506 3.365064 3.735201 4.605050 5.493508 4.202693 4.309174 0.981209 0.000000 2.818676 3.549173 3.099708 3.303125 3.883028 3.364733 2.744572 3.184725 4.693040 1.762785 3.807025 4.109675 0.000000 3.129805 3.957014 3.447649 3.020471 4.165964 3.710866 3.139307 3.766280 5.064724 2.231245 3.294129 3.645351 0.981238 0.000000 1.859895 2.574679 2.258744 2.630484 3.383731 3.084712 2.998502 3.458010 4.185582 2.129446 3.320789 3.658369 0.977323 1.541521 0.000000 4.092376 4.960446 4.403900 3.044808 4.964374 4.680314 4.330309 5.142137 5.924931 3.641260 2.748579 3.130964 2.796869 1.823849 3.095510 0.000000 3.512941 4.364396 3.830037 2.171247 4.487354 4.393842 4.427904 5.285911 5.449361 3.791531 1.767856 2.227331 2.991380 2.143360 2.973635 0.986906 0.000000 4.598422 5.377571 5.062245 3.505858 5.818292 5.564040 5.183171 5.940841 6.781210 4.419152 3.192110 3.762054 3.296336 2.352619 3.595635 0.964949 1.551296 0.000000 3.967261 4.683553 3.435542 3.077655 2.770742 3.237703 4.382317 5.244189 3.371018 4.490299 2.799158 1.826731 4.976749 4.672337 4.595440 4.369985 3.677848 5.180449 0.000000 3.414743 4.119697 2.719547 3.002092 1.795844 2.312986 3.642550 4.438568 2.414549 3.820131 3.027848 2.178603 4.480834 4.358518 4.059173 4.451689 3.825069 5.314008 0.982053 0.000000 4.603094 5.403817 4.072379 3.672875 3.210365 3.431503 4.268483 5.164109 3.812139 4.458892 3.278312 2.339821 5.099543 4.711749 4.897491 4.261105 3.733310 5.114523 0.965012 1.545958 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:-.1604,.043,2.0256;-.3834,.0108,2.9637;-.991,-.1415,1.5355;1.0016,-1.1124,1.131;-2.1873,-.3879,.1985;-2.063,.4472,-.3146;-1.4971,1.8817,-1.1466;-2.0545,2.6463,-.9562;-3.1347,-.4691,.3633;-.6612,2.0367,-.6435;1.475,-1.656,.4709;.7529,-1.9973,-.0991;.8001,2.0885,.3409;1.4685,1.5766,-.163;.5119,1.4705,1.0411;2.5654,.3888,-1.0072;2.2459,-.3928,-.4963;3.4844,.5092,-.739;-.7678,-2.4373,-1.0105;-1.3371,-1.7232,-.6495;-.6641,-2.2275,-1.9467; 1.1340948 1.0946998 0.8200258 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.59D-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 -535.361008644705 -535.361008645 1 5.335135854419e+02 -2.039668750935e+03 5.839902594751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8556 157.83 0.0171 0.000 35 36 0.68389 -535.072320491 2 Singlet-A 7.8942 157.06 0.0479 0.000 34 36 0.66774 3 Singlet-A 8.0055 154.87 0.0017 0.000 31 36 0.24666 32 36 0.59953 33 36 0.16746 34 36 -0.10661 4 Singlet-A 8.0460 154.09 0.0913 0.000 30 36 0.14413 31 36 0.52698 32 36 -0.12241 33 36 -0.38013 33 37 0.10678 5 Singlet-A 8.0476 154.06 0.0675 0.000 31 36 0.32951 32 36 -0.27755 33 36 0.51772 33 37 -0.11694 6 Singlet-A 8.1531 152.07 0.1193 0.000 30 36 0.65679 31 36 -0.11822 7 Singlet-A 8.2704 149.91 0.1309 0.000 29 36 0.67560 8 Singlet-A 8.9060 139.21 0.0429 0.000 33 36 -0.17117 33 37 -0.43149 33 40 -0.13386 34 37 0.13265 35 37 0.44271 9 Singlet-A 9.0443 137.09 0.0414 0.000 32 37 0.10519 33 37 0.36948 34 37 -0.23363 35 37 0.50012 10 Singlet-A 9.0680 136.73 0.0070 0.000 31 38 0.16431 31 39 0.12573 32 36 -0.12339 32 38 -0.20479 33 37 0.17111 34 37 0.39804 34 38 -0.14164 34 39 0.12009 35 38 0.33601 11 Singlet-A 9.0765 136.60 0.0073 0.000 31 36 -0.10037 31 39 0.11601 32 38 0.28176 33 37 0.12954 34 37 0.39710 34 38 0.29092 35 38 -0.28311 12 Singlet-A 9.1263 135.85 0.0260 0.000 31 37 0.27225 31 38 0.16276 31 39 0.20489 32 37 0.10999 33 37 -0.17728 33 39 0.10121 34 37 -0.26209 34 38 0.22497 34 39 0.23680 35 38 0.14133 35 39 0.15932 13 Singlet-A 9.2002 134.76 0.0009 0.000 31 37 -0.22088 31 38 -0.17990 32 38 0.35916 32 39 -0.11872 34 38 0.10808 34 39 0.12659 35 38 0.43648 14 Singlet-A 9.2251 134.40 0.0524 0.000 30 39 -0.15735 31 37 -0.25590 31 39 -0.16533 32 38 -0.29270 34 38 0.40485 35 39 0.23957 15 Singlet-A 9.2441 134.12 0.0085 0.000 29 38 -0.10527 29 39 0.12962 30 38 -0.16171 30 39 0.30389 31 37 -0.19855 31 38 -0.10605 34 39 0.38912 35 38 -0.19192 35 39 0.21983 16 Singlet-A 9.2874 133.50 0.0509 0.000 28 36 0.28157 29 37 -0.10301 30 37 0.22728 31 37 0.27992 31 38 -0.17759 31 39 -0.12520 32 37 -0.27132 35 39 0.30893 17 Singlet-A 9.3011 133.30 0.0102 0.000 29 37 -0.18895 30 37 0.19046 31 38 -0.12702 31 39 -0.16134 32 37 0.54006 18 Singlet-A 9.3364 132.80 0.0224 0.000 29 37 0.10463 30 37 -0.13008 30 38 0.10917 30 39 -0.19254 31 37 -0.11355 31 38 0.13479 32 38 0.21088 33 38 -0.16824 34 38 -0.32592 35 39 0.39486 19 Singlet-A 9.3647 132.39 0.0118 0.000 28 36 -0.15003 29 39 -0.10438 30 37 0.11086 30 38 0.16312 30 39 -0.25204 31 37 0.10761 31 39 -0.20637 32 37 -0.15634 34 39 0.42399 35 38 -0.11955 35 39 -0.22574 20 Singlet-A 9.4236 131.57 0.0064 0.000 28 36 -0.28608 29 37 -0.10155 29 38 -0.11436 30 37 0.37670 30 38 -0.11428 31 38 0.21431 32 37 -0.17795 33 38 -0.29355 33 39 -0.12404 PT1670.200S Mon Apr 24 18:20:15 2023 -19.13125 -19.13039 -19.12345 -19.12294 -19.12052 -19.11366 -19.11329 -1.02898 -1.01679 -1.01383 -1.01317 -1.00444 -0.99758 -0.99069 -0.54968 -0.53632 -0.53207 -0.52954 -0.52719 -0.52029 -0.51965 -0.43709 -0.41595 -0.41367 -0.40123 -0.39314 -0.39206 -0.37249 -0.33247 -0.32766 -0.32291 -0.32175 -0.32033 -0.31616 -0.31407 0.00733 0.04701 0.05225 0.05551 0.08052 0.09718 0.10736 0.11322 0.11524 0.12231 0.14305 0.15355 0.15629 0.16194 0.16586 0.16780 0.17738 0.18052 0.19729 0.20816 0.21064 0.22143 0.22990 0.23341 0.23621 0.25132 0.25965 0.26547 0.27010 0.27572 0.27833 0.28374 0.28711 0.29556 0.31119 0.34097 0.36720 0.38845 0.41051 0.45565 0.45722 0.47195 0.49889 0.51797 0.52539 0.53625 0.54913 0.55719 0.57129 0.59261 0.60318 0.61208 0.62811 0.63967 0.64894 0.66359 0.93315 0.94525 0.95159 0.97409 0.97699 0.98538 0.99750 0.99906 1.01109 1.02695 1.03292 1.04088 1.05986 1.06831 1.08068 1.08597 1.09092 1.10542 1.11745 1.12178 1.13391 1.22689 1.23512 1.24253 1.25532 1.26905 1.27584 1.29816 1.31174 1.33561 1.33983 1.35814 1.38105 1.38598 1.40140 1.41509 1.42356 1.44446 1.47124 1.47993 1.53861 1.55734 1.57741 1.59948 1.60207 1.61500 1.62468 1.63104 1.67781 1.69924 1.74165 1.75418 1.77509 1.79697 1.80986 1.85059 2.02456 2.03331 2.03478 2.04569 2.05052 2.18953 2.26261 2.28931 2.30348 2.30943 2.34202 2.34468 2.39908 2.44472 2.52003 2.56342 2.58233 2.59218 2.60127 2.68507 2.69060 2.69433 2.73740 2.73801 2.78110 2.78561 2.79241 2.82685 3.06216 3.07556 3.08175 3.08720 3.10641 3.11351 3.11869 3.13020 3.13789 3.13943 3.15383 3.16824 3.18056 3.20475 3.28925 3.30793 3.31567 3.32338 3.33601 3.37039 3.37673 3.68014 3.69587 3.70724 3.71002 3.71911 3.73780 3.75035 3.89076 3.90740 3.91045 3.92207 3.92854 3.93137 3.94662 4.99373 5.00185 5.00606 5.01607 5.02575 5.03975 5.05927 5.35269 5.38240 5.39322 5.41353 5.44129 5.48424 5.49681 5.63972 5.64859 5.66808 5.67140 5.67768 5.70841 5.74853 49.86765 49.89074 49.89589 49.91623 49.92179 49.92751 49.96124 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 -0.733632 0.363739 0.379578 0.368347 -0.747937 0.420954 -0.751305 0.320665 0.343653 0.417845 -0.771311 0.401907 -0.764343 0.400815 0.372832 -0.766368 0.421614 0.324140 -0.721479 0.409301 0.310985 -0.00000 -5.7055 1.6381 3.0628 6.6796 -31.3399 -62.5616 -41.7710 -2.5882 -3.0688 3.1388 13.8843 -17.3374 3.4531 -2.5882 -3.0688 3.1388 -22.5961 35.0245 35.7677 -26.1507 21.3262 7.0432 -15.0786 -15.3663 -9.4440 4.1090 -441.1665 -857.2033 -259.4931 24.3673 -23.7222 -83.0290 -24.2106 -8.8389 40.0405 -245.0776 -209.3038 -183.6837 -6.9556 -13.0997 9.0611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610086 RMSD=1.566e-09 PG=C01 [X(H14O7)] 0 0.0843830734 1.2195049981 -1.6129386151 0 0.0124061715 1.8938819657 -2.2990853166 0 -0.618641338 1.4146324955 -0.9558360757 0 1.5347229264 0.9697983225 -0.4641011876 0 -1.7137165133 1.3086474918 0.4825737471 0 -2.0487556752 0.3838205251 0.3898611829 0 -2.3082918113 -1.3284499839 0.123000216 0 -3.1286755477 -1.4928848641 -0.358031633 0 -2.4907586394 1.8723280739 0.5811237181 0 -1.5855098279 -1.4980635744 -0.5285743065 0 2.1247271161 0.7423564715 0.2811885041 0 1.5800549786 0.9495517654 1.0706014995 0 -0.2086692835 -1.5838647919 -1.6260066836 0 0.5565024257 -1.8248531741 -1.0609714221 0 -0.0961068395 -0.6245193181 -1.7748238384 0 1.9702739026 -1.9944017578 0.0787341483 0 2.1086600547 -1.0225538663 0.1804456613 0 2.7548363191 -2.3158700121 -0.3819682393 0 0.338306958 1.3678452872 2.3434082524 0 -0.4494690013 1.3438688285 1.7575219223 0 0.2238134548 0.625748906 2.9495705471 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0844,1.2195,-1.6129;.0124,1.8939,-2.2991;-.6186,1.4146,-.9558;1.5347,.9698,-.4641;-1.7137,1.3086,.4826;-2.0488,.3838,.3899;-2.3083,-1.3284,.123;-3.1287,-1.4929,-.358;-2.4908,1.8723,.5811;-1.5855,-1.4981,-.5286;2.1247,.7424,.2812;1.5801,.9496,1.0706;-.2087,-1.5839,-1.626;.5565,-1.8249,-1.061;-.0961,-.6245,-1.7748;1.9703,-1.9944,.0787;2.1087,-1.0226,.1804;2.7548,-2.3159,-.382;.3383,1.3678,2.3434;-.4495,1.3439,1.7575;.2238,.6257,2.9496; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 386.8129895728 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) -0.0177352950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964760 0.000000 0.981887 1.559557 0.000000 1.866994 2.557058 2.253144 0.000000 2.762658 3.325602 1.810924 3.400496 0.000000 3.043001 3.709327 2.217815 3.730139 0.988004 0.000000 3.902621 4.651404 3.397544 4.516126 2.727104 1.752268 0.000000 4.388120 5.010416 3.887325 5.274784 3.249201 2.290763 0.965122 0.000000 3.445496 3.816006 2.465067 4.255767 0.965009 1.564482 3.238542 3.551564 0.000000 3.368912 4.146485 3.098578 3.978737 2.986048 2.144670 0.987791 1.552570 3.662027 0.000000 2.824605 3.527850 3.083546 0.977390 3.885214 4.190264 4.895398 5.744836 4.761250 4.409201 0.000000 3.084039 3.834589 3.026056 1.535506 3.365064 3.735201 4.605050 5.493508 4.202693 4.309174 0.981209 0.000000 2.818676 3.549173 3.099708 3.303125 3.883028 3.364733 2.744572 3.184725 4.693040 1.762785 3.807025 4.109675 0.000000 3.129805 3.957014 3.447649 3.020471 4.165964 3.710866 3.139307 3.766280 5.064724 2.231245 3.294129 3.645351 0.981238 0.000000 1.859895 2.574679 2.258744 2.630484 3.383731 3.084712 2.998502 3.458010 4.185582 2.129446 3.320789 3.658369 0.977323 1.541521 0.000000 4.092376 4.960446 4.403900 3.044808 4.964374 4.680314 4.330309 5.142137 5.924931 3.641260 2.748579 3.130964 2.796869 1.823849 3.095510 0.000000 3.512941 4.364396 3.830037 2.171247 4.487354 4.393842 4.427904 5.285911 5.449361 3.791531 1.767856 2.227331 2.991380 2.143360 2.973635 0.986906 0.000000 4.598422 5.377571 5.062245 3.505858 5.818292 5.564040 5.183171 5.940841 6.781210 4.419152 3.192110 3.762054 3.296336 2.352619 3.595635 0.964949 1.551296 0.000000 3.967261 4.683553 3.435542 3.077655 2.770742 3.237703 4.382317 5.244189 3.371018 4.490299 2.799158 1.826731 4.976749 4.672337 4.595440 4.369985 3.677848 5.180449 0.000000 3.414743 4.119697 2.719547 3.002092 1.795844 2.312986 3.642550 4.438568 2.414549 3.820131 3.027848 2.178603 4.480834 4.358518 4.059173 4.451689 3.825069 5.314008 0.982053 0.000000 4.603094 5.403817 4.072379 3.672875 3.210365 3.431503 4.268483 5.164109 3.812139 4.458892 3.278312 2.339821 5.099543 4.711749 4.897491 4.261105 3.733310 5.114523 0.965012 1.545958 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:-.1604,.043,2.0256;-.3834,.0108,2.9637;-.991,-.1415,1.5355;1.0016,-1.1124,1.131;-2.1873,-.3879,.1985;-2.063,.4472,-.3146;-1.4971,1.8817,-1.1466;-2.0545,2.6463,-.9562;-3.1347,-.4691,.3633;-.6612,2.0367,-.6435;1.475,-1.656,.4709;.7529,-1.9973,-.0991;.8001,2.0885,.3409;1.4685,1.5766,-.163;.5119,1.4705,1.0411;2.5654,.3888,-1.0072;2.2459,-.3928,-.4963;3.4844,.5092,-.739;-.7678,-2.4373,-1.0105;-1.3371,-1.7232,-.6495;-.6641,-2.2275,-1.9467; 1.1340948 1.0946998 0.8200258 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.15D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366502752382 -535.379915636044 -0.013412883662 -535.379976615687 -0.000060979642 -535.379988139770 -0.000011524083 -535.379994530683 -0.000006390913 -535.379994576676 -0.000000045993 -535.379994585720 -0.000000009043 -535.379994585998 -0.000000000278 -535.379994586 8 5.334654125862e+02 -2.039792062285e+03 5.841427577395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT471S Mon Apr 24 18:21:14 2023 -19.13096 -19.13019 -19.12319 -19.12282 -19.12026 -19.11355 -19.11320 -1.02808 -1.01584 -1.01275 -1.01215 -1.00336 -0.99650 -0.98958 -0.54870 -0.53528 -0.53099 -0.52830 -0.52601 -0.51929 -0.51859 -0.43719 -0.41603 -0.41389 -0.40134 -0.39337 -0.39235 -0.37279 -0.33274 -0.32795 -0.32311 -0.32199 -0.32061 -0.31639 -0.31432 0.00615 0.04531 0.05067 0.05379 0.07857 0.09542 0.10590 0.11278 0.11446 0.12082 0.14197 0.15204 0.15514 0.15976 0.16401 0.16636 0.17573 0.17933 0.19491 0.20577 0.20794 0.21803 0.22607 0.22980 0.23366 0.24758 0.25624 0.26207 0.26810 0.27262 0.27530 0.27954 0.28326 0.29370 0.30092 0.33141 0.35049 0.36842 0.39402 0.41402 0.44317 0.45083 0.48005 0.49110 0.49254 0.49703 0.51529 0.51858 0.53278 0.54572 0.55306 0.56262 0.56999 0.57254 0.57859 0.58235 0.60649 0.63906 0.64435 0.66875 0.67951 0.68843 0.70408 0.70818 0.72223 0.73470 0.74714 0.76243 0.78165 0.80069 0.80273 0.82133 0.83360 0.84945 0.85381 0.86345 0.86820 0.87201 0.87592 0.88563 0.91031 0.91997 0.92455 0.93283 0.94518 0.95085 0.95864 0.97171 0.98374 0.99346 1.00178 1.01518 1.02045 1.03305 1.04691 1.05063 1.05374 1.06112 1.07208 1.08046 1.09681 1.10338 1.11356 1.12157 1.12846 1.13397 1.16017 1.16542 1.18399 1.20443 1.21087 1.22313 1.22594 1.26161 1.27322 1.28440 1.30310 1.30547 1.31290 1.33380 1.34157 1.36142 1.37439 1.38022 1.40583 1.42503 1.44367 1.45851 1.48355 1.49146 1.51969 1.52117 1.53729 1.54609 1.57228 1.57890 1.59377 1.60868 1.61297 1.63966 1.65601 1.70073 1.71789 1.73158 1.75502 1.81322 1.84373 1.85777 1.91540 1.97076 2.00283 2.04294 2.10328 2.16233 2.18789 2.19480 2.21796 2.22054 2.31266 2.31730 2.33318 2.69508 2.70573 2.72237 2.73134 2.74428 2.75067 2.76045 2.78328 2.81491 2.85112 2.85745 2.86471 2.94893 3.00516 3.06988 3.08682 3.13521 3.15246 3.17331 3.20106 3.20648 3.23263 3.23485 3.24663 3.25035 3.28129 3.30843 3.31680 3.32556 3.34173 3.36308 3.37670 3.39082 3.41706 3.43612 3.44177 3.44691 3.47114 3.47467 3.48338 3.49575 3.50658 3.52074 3.53193 3.54225 3.56467 3.56655 3.60786 3.63545 3.78812 3.80448 3.81022 3.83322 3.88080 3.93874 3.97749 4.01801 4.02528 4.03988 4.05010 4.07423 4.11492 4.13190 4.14131 4.14947 4.17375 4.19946 4.20533 4.21212 4.26189 4.31269 4.31589 4.32494 4.34468 4.37561 4.40674 4.42419 4.63556 4.63908 4.64545 4.65446 4.65870 4.73652 4.77473 4.82903 4.84578 4.85528 4.85851 4.88156 4.89009 4.89866 5.01902 5.02380 5.02984 5.03756 5.04493 5.14467 5.14643 5.16218 5.18389 5.19257 5.19914 5.20756 5.25805 5.26221 5.27097 5.28409 5.28521 5.30483 5.30913 5.32418 5.33596 5.34228 5.35835 5.37777 5.38149 5.39435 5.40809 5.41649 5.42930 5.43650 5.45185 5.46325 5.46694 5.52115 5.53523 5.57576 5.58347 5.58763 5.59333 5.59926 5.60159 5.61009 5.63507 5.65520 5.68843 5.70687 5.72457 5.73767 5.75997 5.77922 5.80243 5.83238 5.83586 5.88195 5.91276 5.93173 6.92475 6.94013 6.95742 6.97620 6.98689 6.99533 7.00506 7.02042 7.02658 7.03778 7.07692 7.08812 7.10501 7.16898 14.36014 14.36199 14.36738 14.37179 14.37663 14.38435 14.38786 14.39185 14.39715 14.40753 14.41595 14.41707 14.43347 14.44348 14.45874 14.46600 14.47360 14.47898 14.48051 14.49034 14.50271 14.66748 14.67197 14.67458 14.67848 14.68428 14.69153 14.69767 15.05313 15.06020 15.06539 15.07008 15.07202 15.08557 15.08918 50.00472 50.00899 50.01538 50.02441 50.05533 50.06059 50.08308 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 -0.706638 0.322766 0.412437 0.389762 -0.747645 0.471563 -0.810398 0.296231 0.298617 0.502200 -0.841403 0.443992 -0.842005 0.437687 0.398046 -0.812313 0.500203 0.296582 -0.777790 0.481805 0.286301 -0.00000 -5.5320 1.5520 2.9303 6.4496 -31.4311 -61.4348 -41.3746 -2.4612 -3.0174 2.9491 13.3157 -16.6880 3.3722 -2.4612 -3.0174 2.9491 -22.1773 33.2851 34.8043 -25.1039 20.7625 6.7731 -14.4057 -14.6628 -9.3998 4.0307 -444.0763 -842.5513 -257.0506 23.9186 -23.8145 -80.4691 -22.0804 -8.5586 38.7807 -242.7516 -207.7698 -182.9037 -8.6875 -12.4834 8.6018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799946 RMSD=8.781e-09 Dipole=-2.0620029,1.2125583,-0.8465496 Quadrupole=5.8562577,-4.6633531,-1.1929046,-8.584466,-2.1476819,-5.9384383 PG=C01 [X(H14O7)] 0 0.0843830734 1.2195049981 -1.6129386151 0 0.0124061715 1.8938819657 -2.2990853166 0 -0.618641338 1.4146324955 -0.9558360757 0 1.5347229264 0.9697983225 -0.4641011876 0 -1.7137165133 1.3086474918 0.4825737471 0 -2.0487556752 0.3838205251 0.3898611829 0 -2.3082918113 -1.3284499839 0.123000216 0 -3.1286755477 -1.4928848641 -0.358031633 0 -2.4907586394 1.8723280739 0.5811237181 0 -1.5855098279 -1.4980635744 -0.5285743065 0 2.1247271161 0.7423564715 0.2811885041 0 1.5800549786 0.9495517654 1.0706014995 0 -0.2086692835 -1.5838647919 -1.6260066836 0 0.5565024257 -1.8248531741 -1.0609714221 0 -0.0961068395 -0.6245193181 -1.7748238384 0 1.9702739026 -1.9944017578 0.0787341483 0 2.1086600547 -1.0225538663 0.1804456613 0 2.7548363191 -2.3158700121 -0.3819682393 0 0.338306958 1.3678452872 2.3434082524 0 -0.4494690013 1.3438688285 1.7575219223 0 0.2238134548 0.625748906 2.9495705471