Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF34 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:-1.4266,2.0994,-1.1999;-.7742,2.1328,-.4676;-2.2513,2.3861,-.796;2.2553,1.2281,-1.477;-1.113,-.3503,1.7141;-1.4804,-.5364,.834;-1.613,-.6119,-1.1092;-2.3415,-.9348,-1.6495;-.5709,.4462,1.5608;-1.5925,.3642,-1.2354;2.3048,.746,-.6454;1.8663,-.1213,-.833;1.0205,-1.5831,-1.0617;.1049,-1.2787,-1.206;1.0019,-1.9304,-.1454;.7608,-2.3387,1.5986;.2553,-3.1574,1.5837;.0849,-1.6353,1.7259;.3901,1.8525,.8303;1.1556,1.477,.323;.7346,2.6033,1.3238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071449/Gau-9392.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071449/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #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/ CONF34 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 2 4 5 5 5 6 7 7 7 9 11 11 12 13 13 15 16 16 19 19 2 3 10 19 11 6 9 18 7 8 10 14 19 12 20 13 14 15 16 17 18 20 21 0.9813 0.9621 1.7435 1.766 0.9625 0.9717 0.9755 1.7568 1.9491 0.9628 0.9845 1.8453 1.8534 0.9898 1.6712 1.7042 0.9756 0.9801 1.8073 0.9623 0.9838 0.9922 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 5 6 6 6 8 8 10 4 4 12 12 12 14 15 15 17 2 2 2 9 9 20 1 1 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 10 10 9 18 18 7 8 10 14 10 14 14 12 20 20 14 15 15 17 18 18 9 20 21 20 21 21 104.2697 96.4468 102.9143 102.954 97.1121 102.6738 159.4066 128.6068 95.0495 90.1713 106.0358 123.6312 109.4005 104.6151 104.2552 100.8615 102.5944 100.8324 103.3542 104.3176 93.1494 104.4385 93.9146 101.1262 119.2882 108.3236 125.138 106.3349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 1 11 7 13 5 11 1 5 1 11 7 13 5 11 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 20 19 19 7 13 13 16 16 19 19 19 7 13 13 16 16 19 6 7 4 1 4 3 4 7 6 7 4 1 4 3 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.8897 176.1746 177.1713 178.4188 169.9816 174.0926 173.0415 174.494 181.4019 170.9076 183.5466 167.4673 179.9326 185.2093 181.1944 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 3 3 3 3 3 3 10 10 10 9 18 6 6 9 9 6 6 6 18 18 18 5 5 5 6 6 8 8 10 10 4 4 20 20 4 4 4 12 12 12 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 6 6 16 16 16 16 19 19 19 19 19 19 7 7 7 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 6 8 14 6 8 14 9 20 21 9 20 21 7 7 15 17 15 17 2 20 21 2 20 21 8 10 14 12 15 12 15 12 15 14 15 14 15 2 9 21 2 9 21 17 18 17 18 37.7036 169.5382 -52.2984 -67.7157 64.1189 -157.7177 66.0783 174.8465 -68.2771 -37.2028 71.5653 -171.5583 29.9521 -74.8556 38.676 -65.6572 -65.6315 -169.9647 27.5268 -74.1074 157.3561 125.6642 24.0301 -104.5064 -177.2742 -62.0966 47.3986 -78.8981 23.4146 143.9454 -113.7418 15.1208 117.4335 -65.7035 -171.6581 41.7018 -64.2528 36.003 132.3322 -89.2772 -71.4108 24.9184 163.309 177.9081 73.023 73.7755 -31.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 393.1227566228 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 19 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00186 0.00244 0.00328 0.00363 0.00522 0.00595 0.00649 0.01094 0.01191 0.01551 0.01636 0.01915 0.02702 0.02798 0.03541 0.03896 0.04025 0.04158 0.04429 0.04524 0.04799 0.05021 0.05200 0.05394 0.05505 0.05723 0.05910 0.06162 0.06412 0.06515 0.06623 0.06966 0.07088 0.07402 0.07731 0.08000 0.08325 0.08945 0.09868 0.10640 0.10979 0.13521 0.44679 0.46842 0.47476 0.47780 0.48055 0.49221 0.50247 0.50824 0.52695 0.54888 0.54966 0.54996 0.55023 0.63214 -1.32237094e-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 A44 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 1.85662 1.82394 3.35871 3.39367 1.82381 1.84472 1.84963 3.37081 3.58210 1.82315 1.86204 3.46561 3.47813 1.86681 3.29082 3.32798 1.84965 1.85177 3.48777 1.82357 1.86241 1.86789 1.82333 1.83532 1.71807 1.91184 1.80006 1.73438 1.80835 2.83682 2.25427 1.67924 1.49625 1.85818 2.16506 1.94777 1.83717 1.90892 1.78059 1.80528 1.72722 1.81532 1.95958 1.58986 1.83597 1.59616 1.78905 2.11749 1.85563 2.19650 1.85889 2.99635 2.93643 3.01016 3.12158 3.09839 2.94066 2.99012 2.98335 3.00159 3.18729 2.96750 3.24956 2.98991 3.20203 3.22291 3.13254 0.54800 2.87844 -0.94264 -1.33615 0.99429 -2.82680 1.36871 -3.05686 -0.98850 -0.57874 1.27888 -2.93595 0.38674 -1.47143 0.56767 -1.38370 -1.26551 3.06630 0.49881 -1.29050 2.78655 2.26137 0.47205 -1.73408 -2.97684 -0.93213 1.01035 -1.35972 0.40658 2.57531 -1.94157 0.28086 2.04717 -1.34918 3.08104 0.64301 -1.20996 0.76557 2.39595 -1.48917 -1.15042 0.47996 2.87802 -3.05994 1.38111 1.40161 -0.44053 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00010 0.00042 0.00001 0.00002 -0.00001 0.00001 0.00026 0.00001 0.00001 0.00030 0.00041 0.00000 0.00003 0.00042 -0.00001 0.00003 0.00005 0.00002 0.00003 0.00005 0.00002 0.00014 -0.00021 -0.00025 0.00004 -0.00035 0.00027 0.00008 -0.00032 -0.00012 -0.00004 -0.00000 0.00022 0.00021 0.00016 -0.00024 -0.00016 -0.00022 -0.00016 -0.00001 0.00036 0.00005 0.00008 -0.00002 -0.00005 0.00025 -0.00023 0.00006 -0.00006 0.00017 -0.00013 -0.00031 0.00029 0.00025 0.00020 -0.00004 0.00065 -0.00024 0.00014 0.00053 0.00028 -0.00012 -0.00007 -0.00005 -0.00032 -0.00028 -0.00058 -0.00029 -0.00036 -0.00067 -0.00038 -0.00015 -0.00037 -0.00046 0.00013 -0.00010 -0.00019 -0.00100 -0.00119 0.00009 -0.00031 0.00009 -0.00031 0.00028 0.00034 0.00070 -0.00008 -0.00001 0.00034 0.00114 0.00084 0.00105 0.00009 -0.00012 0.00051 0.00029 -0.00009 -0.00031 -0.00033 -0.00022 -0.00051 -0.00040 0.00085 0.00089 0.00054 0.00069 0.00073 0.00038 0.00009 -0.00007 0.00032 0.00016 -0.00002 -0.00002 -0.00008 -0.00005 -0.00002 0.00001 0.00000 -0.00021 -0.00055 -0.00001 -0.00001 -0.00050 -0.00022 -0.00005 0.00007 0.00012 0.00002 -0.00001 -0.00010 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00030 0.00001 0.00017 -0.00015 -0.00011 -0.00025 0.00007 0.00002 0.00002 0.00003 0.00013 0.00003 -0.00010 0.00013 0.00010 0.00029 -0.00001 -0.00022 0.00024 -0.00002 -0.00012 0.00003 0.00005 0.00005 -0.00001 0.00001 -0.00005 0.00018 0.00012 -0.00005 -0.00027 -0.00037 -0.00009 -0.00020 0.00004 -0.00007 -0.00013 0.00026 0.00019 0.00013 0.00028 0.00013 0.00016 -0.00013 0.00014 0.00025 -0.00003 0.00023 -0.00040 -0.00037 -0.00029 -0.00005 -0.00002 0.00006 -0.00011 0.00001 -0.00011 0.00010 -0.00011 0.00009 0.00006 0.00005 0.00000 0.00026 0.00025 0.00019 0.00007 0.00004 0.00017 -0.00028 0.00006 -0.00004 0.00030 -0.00018 0.00016 0.00017 0.00011 0.00012 0.00006 -0.00003 -0.00017 -0.00008 -0.00006 -0.00020 -0.00011 0.00001 -0.00002 -0.00010 -0.00013 -0.00004 -0.00001 0.00003 0.00037 -0.00001 0.00003 -0.00001 -0.00020 -0.00029 0.00000 -0.00000 -0.00021 0.00019 -0.00005 0.00010 0.00054 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00002 0.00001 0.00012 -0.00021 -0.00054 0.00005 -0.00019 0.00011 -0.00003 -0.00057 -0.00005 -0.00001 0.00002 0.00025 0.00034 0.00020 -0.00034 -0.00003 -0.00012 0.00013 -0.00002 0.00014 0.00029 0.00006 -0.00014 -0.00003 0.00030 -0.00018 0.00005 -0.00006 0.00012 0.00004 -0.00019 0.00024 -0.00001 -0.00017 -0.00012 0.00045 -0.00019 0.00007 0.00040 0.00054 0.00006 0.00005 0.00024 -0.00019 -0.00012 -0.00071 -0.00016 -0.00011 -0.00070 -0.00014 -0.00054 -0.00074 -0.00075 0.00007 -0.00013 -0.00013 -0.00111 -0.00119 -0.00002 -0.00021 -0.00002 -0.00021 0.00034 0.00040 0.00070 0.00017 0.00023 0.00054 0.00121 0.00088 0.00122 -0.00019 -0.00007 0.00047 0.00059 -0.00027 -0.00015 -0.00015 -0.00010 -0.00039 -0.00034 0.00082 0.00072 0.00046 0.00063 0.00053 0.00028 0.00010 -0.00009 0.00022 0.00003 1.85657 1.82393 3.35874 3.39404 1.82380 1.84475 1.84961 3.37061 3.58181 1.82315 1.86204 3.46540 3.47832 1.86676 3.29092 3.32853 1.84966 1.85178 3.48772 1.82357 1.86244 1.86791 1.82334 1.83544 1.71786 1.91130 1.80011 1.73419 1.80847 2.83678 2.25370 1.67920 1.49624 1.85819 2.16531 1.94811 1.83737 1.90858 1.78056 1.80516 1.72735 1.81530 1.95972 1.59015 1.83603 1.59602 1.78902 2.11779 1.85545 2.19655 1.85884 2.99647 2.93648 3.00997 3.12183 3.09838 2.94049 2.98999 2.98379 3.00139 3.18735 2.96790 3.25010 2.98997 3.20208 3.22315 3.13235 0.54788 2.87773 -0.94280 -1.33626 0.99359 -2.82694 1.36816 -3.05760 -0.98925 -0.57867 1.27875 -2.93608 0.38563 -1.47262 0.56765 -1.38392 -1.26553 3.06609 0.49915 -1.29011 2.78725 2.26154 0.47229 -1.73354 -2.97563 -0.93125 1.01157 -1.35991 0.40652 2.57578 -1.94098 0.28059 2.04702 -1.34933 3.08094 0.64262 -1.21030 0.76639 2.39667 -1.48871 -1.14979 0.48049 2.87830 -3.05984 1.38102 1.40183 -0.44050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.001204 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.975554e-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 2 4 5 5 5 6 7 7 7 9 11 11 12 13 13 15 16 16 19 19 2 3 10 19 11 6 9 18 7 8 10 14 19 12 20 13 14 15 16 17 18 20 21 0.9825 0.9652 1.7774 1.7959 0.9651 0.9762 0.9788 1.7838 1.8956 0.9648 0.9854 1.8339 1.8405 0.9879 1.7414 1.7611 0.9788 0.9799 1.8456 0.965 0.9855 0.9884 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 5 6 6 6 8 8 10 4 4 12 12 12 14 15 15 17 2 2 2 9 9 20 1 1 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 10 10 9 18 18 7 8 10 14 10 14 14 12 20 20 14 15 15 17 18 18 9 20 21 20 21 21 105.1559 98.4382 109.5402 103.1357 99.3727 103.6109 162.5376 129.1602 96.2136 85.7291 106.4656 124.0487 111.5988 105.2622 109.373 102.0204 103.4347 98.9623 104.0102 112.2758 91.0923 105.1931 91.453 102.5049 121.3234 106.3199 125.85 106.5067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 1 11 7 13 5 11 1 5 1 11 7 13 5 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 19 19 7 13 13 16 16 19 19 19 7 13 13 16 16 6 7 4 1 4 3 4 7 6 7 4 1 4 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.6785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.2451 172.4694 178.8534 177.525 168.4873 171.3211 170.9331 171.9783 182.6181 170.025 186.1863 171.3092 183.4626 184.659 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 3 3 3 3 3 3 10 10 10 9 18 6 6 9 9 6 6 6 18 18 18 5 5 5 6 6 8 8 10 10 4 4 20 20 4 4 4 12 12 12 12 12 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 6 6 16 16 16 16 19 19 19 19 19 19 7 7 7 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 6 8 14 6 8 14 9 20 21 9 20 21 7 7 15 17 15 17 2 20 21 2 20 21 8 10 14 12 15 12 15 12 15 14 15 14 15 2 9 21 2 9 21 17 18 17 31.3983 164.9225 -54.0096 -76.5557 56.9684 -161.9636 78.4212 -175.1452 -56.6369 -33.1595 73.2741 -168.2176 22.1588 -84.3068 32.5252 -79.2803 -72.5084 175.6861 28.5797 -73.9404 159.6575 129.5668 27.0467 -99.3554 -170.5606 -53.4069 57.8888 -77.9064 23.2955 147.5541 -111.244 16.0921 117.294 -77.3022 176.5305 36.8417 -69.3257 43.8639 137.278 -85.3234 -65.9143 27.4998 164.8983 -175.3217 79.1318 80.3061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186077683 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:-1.4266,2.0994,-1.1999;-.7742,2.1328,-.4676;-2.2513,2.3861,-.796;2.2553,1.2281,-1.477;-1.113,-.3503,1.7141;-1.4804,-.5364,.834;-1.613,-.6119,-1.1091;-2.3415,-.9348,-1.6495;-.5709,.4462,1.5608;-1.5925,.3642,-1.2354;2.3048,.746,-.6454;1.8663,-.1213,-.833;1.0205,-1.583,-1.0617;.1049,-1.2787,-1.206;1.0019,-1.9304,-.1454;.7608,-2.3387,1.5986;.2553,-3.1574,1.5837;.0849,-1.6353,1.7259;.3901,1.8525,.8303;1.1556,1.477,.323;.7346,2.6033,1.3238; 0.000000 0.981304 0.000000 0.962068 1.534255 0.000000 3.793692 3.318932 4.702609 0.000000 3.819827 3.322703 3.883865 4.900992 0.000000 3.329753 3.052432 3.433969 4.733857 0.971703 0.000000 2.719295 2.940855 3.081188 4.299361 2.879075 1.949105 0.000000 3.200885 3.641864 3.429958 5.083137 3.628287 2.658535 0.962782 0.000000 3.329764 2.645883 3.484536 4.222263 0.975538 1.523441 3.055208 3.917673 0.000000 1.743481 2.094489 2.171417 3.950948 3.072470 2.259665 0.984520 1.555605 2.978152 0.000000 4.007797 3.381595 4.844703 0.962501 4.295407 4.261573 4.172319 5.041988 3.636945 3.960159 0.000000 3.988656 3.490964 4.821152 1.544967 3.926348 3.761849 3.524547 4.362818 3.463029 3.515818 0.989816 0.000000 4.423587 4.169119 5.150711 3.098331 3.711665 3.308122 2.807248 3.474053 3.678061 3.263424 2.692090 1.704228 0.000000 3.709085 3.599493 4.376151 3.313858 3.297251 2.688043 1.845281 2.509967 3.329739 2.362467 3.041944 2.140390 0.975605 0.000000 4.821726 4.446109 5.444166 3.649690 3.229088 3.010675 3.082970 3.798938 3.321597 3.631019 3.018423 2.119630 0.980107 1.534314 0.000000 5.684502 5.159442 6.093520 4.941169 2.734594 2.975890 3.993567 4.705912 3.087117 4.568987 4.115253 3.471577 2.777744 3.069139 1.807345 0.000000 6.181557 5.766624 6.532736 5.709691 3.125527 3.231780 4.149851 4.704995 3.697135 4.874800 4.940275 4.201635 3.172116 3.366661 2.247832 0.962310 0.000000 4.979285 4.443896 5.290528 4.813373 1.756771 2.110250 3.459375 4.215569 2.188592 3.947277 4.027677 3.466079 2.940875 2.953517 2.104671 0.983759 1.538153 0.000000 2.735517 1.765999 3.147508 3.031963 2.809393 3.034067 3.721199 4.623852 1.853385 3.226892 2.658643 2.973532 3.972459 3.745989 3.954344 4.277157 5.068051 3.613920 0.000000 3.061770 2.186181 3.699467 2.124024 3.228079 3.356070 3.752303 4.683718 2.361283 3.349474 1.671197 2.096676 3.361490 3.322002 3.442867 4.042585 4.886456 3.577861 0.992169 0.000000 3.360624 2.388955 3.668362 3.471045 3.505624 3.873434 4.665604 5.551630 2.532513 4.120464 3.129312 3.654539 4.826746 4.676095 4.773243 4.949640 5.786391 4.306910 0.962194 1.564358 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:-2.7445,-.5278,-.4001;-2.3071,-.0225,.3184;-3.14,-1.2821,.0473;-.8254,2.7164,-.8299;.4935,-1.4384,1.4101;.2372,-1.698,.5095;-.3937,-1.5323,-1.3272;-.538,-2.2271,-1.9779;-.0746,-.6649,1.5848;-1.2873,-1.1994,-1.0822;-.1057,2.4841,-.2346;.4453,1.8415,-.7476;1.3672,.6441,-1.5354;.7413,-.102,-1.5939;1.9739,.3746,-.8144;2.8368,-.2557,.6432;3.3804,-.9745,.3057;2.0325,-.7003,.9941;-1.2309,.7788,1.4667;-.812,1.4673,.888;-1.6084,1.2487,2.2166; 1.3289954 0.9853904 0.8858321 -19.12594 -19.12566 -19.12471 -19.12240 -19.12065 -19.11767 -19.11325 -1.02959 -1.01877 -1.01774 -1.01207 -1.00592 -0.99730 -0.99321 -0.54396 -0.53788 -0.53144 -0.52876 -0.52715 -0.52308 -0.52096 -0.43982 -0.42908 -0.40945 -0.40029 -0.39653 -0.38998 -0.37174 -0.32916 -0.32804 -0.32312 -0.32224 -0.32095 -0.31702 -0.31507 0.00816 0.04638 0.05075 0.06155 0.08261 0.09675 0.10535 0.11108 0.11856 0.14011 0.14466 0.14903 0.15291 0.15823 0.16183 0.17754 0.18101 0.18972 0.20114 0.20663 0.20944 0.22210 0.22594 0.23454 0.24618 0.25158 0.25704 0.26643 0.26816 0.27501 0.28218 0.28710 0.28944 0.30572 0.31891 0.36173 0.38229 0.39379 0.41263 0.45160 0.45765 0.49732 0.50821 0.51328 0.53560 0.54359 0.54926 0.55937 0.56366 0.58496 0.59574 0.61305 0.63739 0.64647 0.65360 0.68913 0.91258 0.92615 0.95586 0.96357 0.98104 0.99291 0.99728 1.01969 1.02643 1.04176 1.04683 1.05392 1.05901 1.07485 1.08507 1.09615 1.10064 1.10762 1.11662 1.12346 1.13234 1.21939 1.22252 1.23562 1.25389 1.26033 1.27127 1.30795 1.34117 1.34313 1.36248 1.38013 1.39094 1.39358 1.41292 1.42915 1.43905 1.47116 1.48319 1.49988 1.51494 1.54365 1.58869 1.59606 1.62296 1.63695 1.65313 1.68130 1.69371 1.70328 1.72343 1.73985 1.77429 1.80701 1.82870 1.85536 2.01508 2.02786 2.03319 2.06268 2.06818 2.19269 2.25432 2.30617 2.31248 2.33405 2.35328 2.37931 2.42652 2.45963 2.52413 2.57444 2.62307 2.63453 2.64604 2.70276 2.70458 2.72486 2.72905 2.74797 2.78336 2.80091 2.83537 2.86793 3.07267 3.07684 3.08712 3.09674 3.10249 3.11271 3.12225 3.13044 3.14769 3.15809 3.16371 3.17818 3.18617 3.19157 3.30609 3.30972 3.31920 3.32996 3.33788 3.37180 3.38810 3.66666 3.69381 3.70344 3.72073 3.73293 3.75361 3.76263 3.90644 3.91200 3.92388 3.92754 3.93578 3.94996 3.95768 4.99633 5.00378 5.01212 5.02811 5.03268 5.03863 5.06105 5.37626 5.39763 5.41058 5.43993 5.45139 5.47713 5.49860 5.66030 5.66741 5.67877 5.68463 5.68952 5.71093 5.73804 49.87477 49.87737 49.90716 49.92063 49.94165 49.94283 49.97942 1-A. -5.2950 -3.2556 -0.3799 6.2274 -46.8097 -44.1896 -49.0960 -6.2838 -5.9342 9.5682 -0.1112 2.5088 -2.3976 -6.2838 -5.9342 9.5682 -4.4076 -22.8063 6.4143 -26.2821 -31.5924 11.6699 -28.5404 4.0208 -21.6693 0.0584 -822.1644 -558.9680 -397.0301 -30.6497 -83.0069 -25.7941 38.6735 -11.4372 74.5456 -166.2850 -230.4797 -130.9835 7.5086 7.2879 -16.0667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4413,2.1326,-1.2007;-.8266,2.1632,-.4349;-2.25,2.5598,-.8923;2.4464,1.1756,-1.4261;-1.0996,-.3869,1.6278;-1.4519,-.5726,.7365;-1.6887,-.604,-1.1439;-2.4305,-.9434,-1.659;-.5819,.4332,1.4958;-1.6867,.3736,-1.2679;2.3257,.693,-.5991;1.8473,-.1345,-.8484;.9289,-1.6141,-1.1111;.0084,-1.2961,-1.2084;.9598,-1.9765,-.2012;.8737,-2.3165,1.6108;.4721,-3.1724,1.8037;.1466,-1.6599,1.7186;.3697,1.881,.8745;1.1438,1.5139,.3817;.7065,2.6085,1.4115; 0.000000 0.982479 0.000000 0.965185 1.546833 0.000000 4.010104 3.559504 4.925154 0.000000 3.803241 3.291230 4.044400 4.933689 0.000000 3.327351 3.041114 3.619702 4.788571 0.976186 0.000000 2.748306 2.983843 3.223000 4.510612 2.841899 1.895564 0.000000 3.263514 3.704368 3.590692 5.322457 3.589411 2.614126 0.964769 0.000000 3.301117 2.603904 3.606650 4.273041 0.978780 1.531413 3.044474 3.907068 0.000000 1.777355 2.153310 2.288693 4.213166 3.050925 2.228992 0.985351 1.562240 2.976981 0.000000 4.077379 3.482165 4.950591 0.965118 4.225819 4.201956 4.253777 5.140312 3.593050 4.080314 0.000000 4.009837 3.549649 4.903982 1.552190 3.857276 3.686257 3.579209 4.428367 3.423154 3.594861 0.987874 0.000000 4.434398 4.219860 5.251190 3.191319 3.622455 3.188560 2.805972 3.469232 3.642783 3.288899 2.745160 1.761094 0.000000 3.722604 3.641773 4.479765 3.478650 3.177730 2.537449 1.833921 2.505057 3.263675 2.380033 3.114176 2.204646 0.978792 0.000000 4.863067 4.514805 5.599907 3.694119 3.180113 2.943940 3.128467 3.832291 3.326185 3.696602 3.024980 2.144611 0.979912 1.543588 0.000000 5.749598 5.209934 6.308801 4.887834 2.759933 3.035418 4.133658 4.847108 3.113296 4.698838 4.006103 3.428725 2.811627 3.120562 1.845649 0.000000 6.389939 5.930224 6.894728 5.765019 3.203197 3.405857 4.467106 5.038271 3.769161 5.164296 4.914377 4.260701 3.336690 3.578926 2.384929 0.964990 0.000000 5.042478 4.494535 5.510565 4.818517 1.783754 2.168380 3.560513 4.308446 2.227444 4.051579 3.956781 3.436278 2.936177 2.952724 2.108808 0.985546 1.549513 0.000000 2.765721 1.795851 3.231863 3.178538 2.805277 3.059062 3.806061 4.715620 1.840547 3.330346 2.721956 3.035471 4.058498 3.816200 4.048015 4.291300 5.139244 3.646992 0.000000 3.093456 2.229531 3.772928 2.253670 3.193497 3.349240 3.851715 4.793553 2.321008 3.468903 1.741424 2.173705 3.472558 3.422510 3.543526 4.031776 4.943189 3.585330 0.988447 0.000000 3.415103 2.440832 3.748435 3.623818 3.504404 3.903065 4.752557 5.646642 2.529570 4.231032 3.214538 3.732599 4.923718 4.753635 4.866961 4.931792 5.798950 4.315877 0.964867 1.565233 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:-2.8058,-.406,-.3136;-2.3372,.14,.3554;-3.3917,-.9802,.195;-.5175,2.7576,-1.228;.4176,-1.2236,1.5319;.1448,-1.5891,.6688;-.5389,-1.7509,-1.0917;-.7109,-2.5478,-1.6077;-.1236,-.4118,1.6107;-1.417,-1.3456,-.9028;.1197,2.421,-.586;.5577,1.6556,-1.0311;1.376,.2233,-1.6478;.7064,-.4832,-1.5448;1.9974,.0711,-.9055;2.849,-.2108,.7075;3.487,-.9334,.6629;2.0331,-.6098,1.09;-1.1914,1.0693,1.3794;-.7312,1.6431,.7191;-1.5054,1.6544,2.0794; 1.3191088 0.9628735 0.8726394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.55D-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 -2.08320926e+00 -1.28084390e+00 -1.49464784e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000829490 -0.000109011 -0.002567651 0.001803897 0.000089793 0.002223259 -0.003407125 0.001704020 0.000523072 0.000917785 0.001682655 -0.002669099 -0.000792212 -0.000837112 0.002737342 -0.001080377 -0.000675523 -0.003508748 0.001367939 -0.001974478 0.001580640 -0.001390688 -0.000978090 -0.001028743 0.001471305 0.002796532 -0.000747893 -0.000225393 0.001344887 -0.000554227 0.001888076 -0.000315592 0.001115491 -0.000294897 -0.001138542 -0.000426562 0.001957033 -0.001242778 -0.001576373 -0.003118119 0.000926617 -0.000277852 0.000311153 -0.000915666 0.001550526 0.002928753 -0.000047964 -0.000018035 -0.000889268 -0.003102511 0.000485038 -0.001409407 0.001573572 0.000617335 -0.001916712 -0.001103472 0.000433536 0.000293804 0.000160839 0.000510381 0.000754965 0.002161826 0.001598564 0.003508748 0.001565622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361217108266 -535.361218219738 -0.000001111472 -535.361218221881 -0.000000002143 -535.361218232407 -0.000000010526 -535.361218232813 -0.000000000406 -535.361218232832 -0.000000000019 -535.361218233 6 5.335144749274e+02 -2.046271300236e+03 5.873029330815e+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) PT4063.400S Mon Apr 24 16:57:50 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 -0.723088 0.418034 0.312686 0.309792 -0.677678 0.324922 -0.763328 0.351177 0.365081 0.413173 -0.740930 0.425156 -0.763279 0.379039 0.393771 -0.757338 0.317480 0.419477 -0.788452 0.438117 0.346189 -0.00000 -19.12924 -19.12838 -19.12541 -19.12317 -19.12095 -19.11557 -19.11345 -1.02778 -1.01798 -1.01530 -1.01046 -1.00542 -0.99679 -0.99256 -0.54548 -0.53995 -0.53184 -0.52964 -0.52708 -0.52155 -0.51922 -0.43988 -0.42604 -0.40723 -0.39802 -0.39432 -0.38889 -0.37014 -0.33106 -0.32933 -0.32364 -0.32256 -0.32063 -0.31723 -0.31440 0.00791 0.04613 0.04935 0.06092 0.08046 0.09697 0.10675 0.10942 0.11764 0.13685 0.14370 0.14793 0.15465 0.15873 0.16438 0.17265 0.17776 0.18491 0.19622 0.20489 0.21011 0.22051 0.22369 0.23045 0.24690 0.24959 0.25900 0.26294 0.27125 0.27182 0.27886 0.28419 0.29140 0.30995 0.31589 0.35918 0.36441 0.38337 0.39782 0.43174 0.45593 0.49545 0.50616 0.52063 0.52903 0.53944 0.54505 0.55310 0.56990 0.58349 0.59000 0.60360 0.63301 0.64407 0.64850 0.67346 0.91908 0.92893 0.95666 0.97382 0.98515 1.00503 1.01084 1.02302 1.03210 1.03401 1.04052 1.05165 1.06255 1.07103 1.07576 1.08748 1.09270 1.10186 1.11007 1.11247 1.12710 1.22182 1.23423 1.24666 1.25490 1.26289 1.26990 1.31163 1.32632 1.33559 1.35297 1.36931 1.37917 1.38667 1.40203 1.41386 1.41825 1.46444 1.47477 1.48907 1.51568 1.55360 1.58463 1.59067 1.60989 1.63061 1.63510 1.67598 1.68695 1.69751 1.71749 1.74617 1.77398 1.79696 1.83297 1.84941 2.01638 2.03045 2.03355 2.05120 2.06309 2.17918 2.23477 2.28579 2.30941 2.32073 2.35319 2.35920 2.40431 2.43685 2.51738 2.55456 2.58079 2.58803 2.60002 2.67906 2.69152 2.70729 2.72395 2.73458 2.76585 2.79139 2.81051 2.85957 3.07123 3.07538 3.08068 3.09297 3.10036 3.10839 3.12317 3.12617 3.14645 3.15450 3.15863 3.16944 3.18136 3.18448 3.30217 3.30588 3.31653 3.32195 3.32860 3.35883 3.38761 3.67875 3.69519 3.70524 3.71780 3.72274 3.73919 3.75335 3.89850 3.90525 3.91872 3.92296 3.92872 3.94168 3.94958 4.99400 4.99952 5.00639 5.01880 5.02821 5.03091 5.05919 5.35345 5.38365 5.40424 5.43958 5.44251 5.46692 5.48364 5.65025 5.65690 5.66788 5.67269 5.67692 5.70825 5.74304 49.86732 49.87013 49.89806 49.91047 49.93269 49.93555 49.96773 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 -0.725241 0.408759 0.318880 0.313194 -0.705084 0.337499 -0.760416 0.354098 0.374384 0.408350 -0.729208 0.402813 -0.755144 0.389652 0.381290 -0.757502 0.324071 0.413618 -0.764928 0.421808 0.349107 -0.00000 -2.16445224e+00 -1.01906386e+00 2.10034108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5015 -2.5902 0.5339 6.1041 -43.3906 -39.3228 -51.2125 -6.6917 -3.2696 7.8029 1.2514 5.3191 -6.5706 -6.6917 -3.2696 7.8029 -9.6516 -18.7924 7.4603 -26.7114 -36.8254 22.5338 -26.6538 13.0410 -19.0644 -6.5678 -738.9494 -492.3840 -439.3272 -29.5884 -55.4080 -33.4411 45.6471 0.3748 55.2452 -179.5922 -231.4755 -115.0287 -5.9273 10.4018 -17.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3612182 8.477E-9 1.549E-5 -1.1093144,7.1366559,-6.0273415,5.2957562,3.240419,1.3071532 C01 [X(H14O7)] -1.8096058 1.5056196 -0.4752848 0.000009747 0.000007869 0.000011105 -0.000021007 -0.000008312 -0.000012321 0.000005122 -0.000021538 0.000006651 -0.000008019 -0.000004011 0.000006947 0.000003184 0.000005619 -0.000006007 -0.000006341 -0.000027633 -0.000015545 0.000049335 0.000030807 -0.000003568 -0.000012396 -0.000002346 0.000034192 0.000010607 -0.000009283 -0.000001255 -0.000021671 0.000001981 0.000004053 -0.000018624 -0.000021444 -0.000027620 0.000026298 0.000027666 -0.000003490 -0.000000281 0.000004618 0.000018668 -0.000029722 -0.000006501 0.000006996 -0.000003593 -0.000013437 -0.000016055 -0.000008110 0.000002441 -0.000013655 0.000006408 0.000012783 -0.000005320 0.000001599 0.000011967 0.000020282 0.000020013 0.000013412 -0.000003559 -0.000010260 0.000009569 0.000004346 0.000007710 -0.000014227 -0.000004845 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4413,2.1326,-1.2007;-.8266,2.1632,-.4349;-2.25,2.5598,-.8923;2.4464,1.1756,-1.4261;-1.0996,-.3869,1.6278;-1.4519,-.5726,.7365;-1.6887,-.604,-1.1439;-2.4305,-.9434,-1.659;-.5819,.4332,1.4958;-1.6867,.3736,-1.2679;2.3257,.693,-.5991;1.8473,-.1345,-.8484;.9289,-1.6141,-1.1111;.0084,-1.2961,-1.2084;.9598,-1.9765,-.2012;.8737,-2.3165,1.6108;.4721,-3.1724,1.8037;.1466,-1.6599,1.7186;.3697,1.881,.8745;1.1438,1.5139,.3817;.7065,2.6085,1.4115; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF34 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:-1.4413,2.1326,-1.2007;-.8266,2.1632,-.4349;-2.25,2.5598,-.8923;2.4464,1.1756,-1.4261;-1.0996,-.3869,1.6278;-1.4519,-.5726,.7365;-1.6887,-.604,-1.1439;-2.4305,-.9434,-1.659;-.5819,.4332,1.4958;-1.6867,.3736,-1.2679;2.3257,.693,-.5991;1.8473,-.1345,-.8484;.9289,-1.6141,-1.1111;.0084,-1.2961,-1.2084;.9598,-1.9765,-.2012;.8737,-2.3165,1.6108;.4721,-3.1724,1.8037;.1466,-1.6599,1.7186;.3697,1.881,.8745;1.1438,1.5139,.3817;.7065,2.6085,1.4115; Optimization 7H2O-solo/ CONF34 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/CONF34/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 2 4 5 5 5 6 7 7 7 9 11 11 12 13 13 15 16 16 19 19 2 3 10 19 11 6 9 18 7 8 10 14 19 12 20 13 14 15 16 17 18 20 21 0.9825 0.9652 1.7774 1.7959 0.9651 0.9762 0.9788 1.7838 1.8956 0.9648 0.9854 1.8339 1.8405 0.9879 1.7414 1.7611 0.9788 0.9799 1.8456 0.965 0.9855 0.9884 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 5 6 6 6 8 8 10 4 4 12 12 12 14 15 15 17 2 2 2 9 9 20 1 1 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 10 10 9 18 18 7 8 10 14 10 14 14 12 20 20 14 15 15 17 18 18 9 20 21 20 21 21 105.1559 98.4382 109.5402 103.1357 99.3727 103.6109 162.5376 129.1602 96.2136 85.7291 106.4656 124.0487 111.5988 105.2622 109.373 102.0204 103.4347 98.9623 104.0102 112.2758 91.0923 105.1931 91.453 102.5049 121.3234 106.3199 125.85 106.5067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 1 11 7 13 5 11 1 5 1 11 7 13 5 11 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 20 19 19 7 13 13 16 16 19 19 19 7 13 13 16 16 19 6 7 4 1 4 3 4 7 6 7 4 1 4 3 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.6785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.2451 172.4694 178.8534 177.525 168.4873 171.3211 170.9331 171.9783 182.6181 170.025 186.1863 171.3092 183.4626 184.659 179.4816 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 3 3 3 3 3 3 10 10 10 9 18 6 6 9 9 6 6 6 18 18 18 5 5 5 6 6 8 8 10 10 4 4 20 20 4 4 4 12 12 12 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 6 6 16 16 16 16 19 19 19 19 19 19 7 7 7 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 6 8 14 6 8 14 9 20 21 9 20 21 7 7 15 17 15 17 2 20 21 2 20 21 8 10 14 12 15 12 15 12 15 14 15 14 15 2 9 21 2 9 21 17 18 17 18 31.3983 164.9225 -54.0096 -76.5557 56.9684 -161.9636 78.4212 -175.1452 -56.6369 -33.1595 73.2741 -168.2176 22.1588 -84.3068 32.5252 -79.2803 -72.5084 175.6861 28.5797 -73.9404 159.6575 129.5668 27.0467 -99.3554 -170.5606 -53.4069 57.8888 -77.9064 23.2955 147.5541 -111.244 16.0921 117.294 -77.3022 176.5305 36.8417 -69.3257 43.8639 137.278 -85.3234 -65.9143 27.4998 164.8983 -175.3217 79.1318 80.3061 -25.2404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00036 0.00056 0.00082 0.00135 0.00146 0.00207 0.00246 0.00312 0.00337 0.00401 0.00516 0.00568 0.00666 0.00708 0.00744 0.00776 0.00846 0.00889 0.00957 0.01004 0.01089 0.01117 0.01182 0.01253 0.01294 0.01339 0.01450 0.01469 0.01503 0.01609 0.01724 0.01783 0.01889 0.02045 0.02188 0.04358 0.04946 0.05072 0.05255 0.05319 0.05768 0.06159 0.39262 0.41579 0.42381 0.42993 0.43134 0.44477 0.45471 0.46380 0.46910 0.52605 0.52650 0.52750 0.52781 0.52812 Angle between quadratic step and forces= 71.14 degrees. 1 2 3 0.00409500 0.00001836 0.00000000 0.00001810 0.00000970 0.00000970 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 A44 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 1.85662 1.82394 3.35871 3.39367 1.82381 1.84472 1.84963 3.37081 3.58210 1.82315 1.86204 3.46561 3.47813 1.86681 3.29082 3.32798 1.84965 1.85177 3.48777 1.82357 1.86241 1.86789 1.82333 1.83532 1.71807 1.91184 1.80006 1.73438 1.80835 2.83682 2.25427 1.67924 1.49625 1.85818 2.16506 1.94777 1.83717 1.90892 1.78059 1.80528 1.72722 1.81532 1.95958 1.58986 1.83597 1.59616 1.78905 2.11749 1.85563 2.19650 1.85889 2.99635 2.93643 3.01016 3.12158 3.09839 2.94066 2.99012 2.98335 3.00159 3.18729 2.96750 3.24956 2.98991 3.20203 3.22291 3.13254 0.54800 2.87844 -0.94264 -1.33615 0.99429 -2.82680 1.36871 -3.05686 -0.98850 -0.57874 1.27888 -2.93595 0.38674 -1.47143 0.56767 -1.38370 -1.26551 3.06630 0.49881 -1.29050 2.78655 2.26137 0.47205 -1.73408 -2.97684 -0.93213 1.01035 -1.35972 0.40658 2.57531 -1.94157 0.28086 2.04717 -1.34918 3.08104 0.64301 -1.20996 0.76557 2.39595 -1.48917 -1.15042 0.47996 2.87802 -3.05994 1.38111 1.40161 -0.44053 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00030 0.00100 -0.00004 0.00027 -0.00005 -0.00132 -0.00432 -0.00001 0.00002 -0.00142 0.00086 -0.00009 0.00038 0.00017 -0.00004 -0.00001 -0.00056 -0.00002 0.00008 -0.00006 -0.00003 -0.00016 -0.00008 -0.00311 -0.00011 0.00007 -0.00114 0.00184 -0.01105 -0.00052 -0.00121 0.00021 0.00612 0.00557 -0.00016 -0.00073 0.00068 -0.00209 0.00239 0.00012 -0.00066 0.00023 -0.00000 -0.00215 -0.00133 0.00243 0.00052 0.00013 -0.00005 0.00018 -0.00049 0.00020 -0.00161 -0.00225 0.00021 -0.00105 0.00024 -0.00052 -0.00046 -0.00109 -0.00175 0.00047 -0.00040 0.00038 0.00091 0.00208 -0.01134 0.00380 0.00306 -0.01036 0.00477 -0.00652 -0.00640 -0.00649 -0.00305 -0.00293 -0.00301 -0.00911 -0.00791 -0.00301 -0.00217 -0.00259 -0.00175 0.00522 0.00714 0.00659 0.00508 0.00699 0.00645 0.01147 0.00529 0.01081 -0.00457 -0.00263 0.00790 0.00984 -0.00596 -0.00402 0.00820 0.00770 0.00705 0.00655 -0.00676 -0.00921 -0.00846 -0.00658 -0.00904 -0.00828 -0.00092 -0.00099 0.00073 0.00066 -0.00010 -0.00001 -0.00030 0.00099 -0.00004 0.00027 -0.00005 -0.00132 -0.00432 -0.00001 0.00002 -0.00142 0.00086 -0.00009 0.00038 0.00017 -0.00004 -0.00001 -0.00056 -0.00002 0.00009 -0.00006 -0.00003 -0.00016 -0.00008 -0.00311 -0.00011 0.00008 -0.00115 0.00183 -0.01103 -0.00053 -0.00120 0.00014 0.00608 0.00555 -0.00016 -0.00073 0.00067 -0.00209 0.00239 0.00012 -0.00065 0.00023 -0.00000 -0.00215 -0.00133 0.00243 0.00052 0.00013 -0.00004 0.00018 -0.00049 0.00021 -0.00161 -0.00225 0.00021 -0.00105 0.00023 -0.00053 -0.00046 -0.00109 -0.00173 0.00047 -0.00041 0.00037 0.00091 0.00208 -0.01133 0.00380 0.00305 -0.01035 0.00478 -0.00652 -0.00640 -0.00649 -0.00305 -0.00292 -0.00302 -0.00911 -0.00790 -0.00301 -0.00217 -0.00259 -0.00175 0.00522 0.00714 0.00659 0.00508 0.00700 0.00645 0.01147 0.00530 0.01080 -0.00457 -0.00263 0.00793 0.00987 -0.00597 -0.00404 0.00819 0.00770 0.00705 0.00656 -0.00676 -0.00922 -0.00846 -0.00658 -0.00904 -0.00828 -0.00092 -0.00099 0.00073 0.00067 1.85651 1.82393 3.35841 3.39466 1.82377 1.84500 1.84957 3.36948 3.57778 1.82314 1.86206 3.46419 3.47899 1.86672 3.29120 3.32815 1.84961 1.85176 3.48721 1.82354 1.86250 1.86784 1.82330 1.83516 1.71799 1.90872 1.79995 1.73446 1.80720 2.83865 2.24324 1.67872 1.49505 1.85832 2.17114 1.95332 1.83701 1.90819 1.78126 1.80319 1.72961 1.81544 1.95893 1.59009 1.83596 1.59401 1.78772 2.11993 1.85615 2.19663 1.85885 2.99653 2.93594 3.01037 3.11997 3.09615 2.94087 2.98907 2.98358 3.00105 3.18683 2.96641 3.24783 2.99038 3.20162 3.22328 3.13345 0.55008 2.86711 -0.93884 -1.33310 0.98393 -2.82202 1.36218 -3.06326 -0.99499 -0.58179 1.27595 -2.93897 0.37763 -1.47933 0.56466 -1.38587 -1.26810 3.06455 0.50403 -1.28337 2.79314 2.26645 0.47905 -1.72763 -2.96537 -0.92683 1.02115 -1.36429 0.40396 2.58324 -1.93170 0.27488 2.04313 -1.34099 3.08874 0.65006 -1.20340 0.75881 2.38674 -1.49763 -1.15700 0.47092 2.86974 -3.06086 1.38012 1.40234 -0.43986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.017259 0.004101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.445057e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.1022632288 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) -0.0181828556 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982479 0.000000 0.965185 1.546833 0.000000 4.010104 3.559504 4.925154 0.000000 3.803241 3.291230 4.044400 4.933689 0.000000 3.327351 3.041114 3.619702 4.788571 0.976186 0.000000 2.748306 2.983843 3.223000 4.510612 2.841899 1.895564 0.000000 3.263514 3.704368 3.590692 5.322457 3.589411 2.614126 0.964769 0.000000 3.301117 2.603904 3.606650 4.273041 0.978780 1.531413 3.044474 3.907068 0.000000 1.777355 2.153310 2.288693 4.213166 3.050925 2.228992 0.985351 1.562240 2.976981 0.000000 4.077379 3.482165 4.950591 0.965118 4.225819 4.201956 4.253777 5.140312 3.593050 4.080314 0.000000 4.009837 3.549649 4.903982 1.552190 3.857276 3.686257 3.579209 4.428367 3.423154 3.594861 0.987874 0.000000 4.434398 4.219860 5.251190 3.191319 3.622455 3.188560 2.805972 3.469232 3.642783 3.288899 2.745160 1.761094 0.000000 3.722604 3.641773 4.479765 3.478650 3.177730 2.537449 1.833921 2.505057 3.263675 2.380033 3.114176 2.204646 0.978792 0.000000 4.863067 4.514805 5.599907 3.694119 3.180113 2.943940 3.128467 3.832291 3.326185 3.696602 3.024980 2.144611 0.979912 1.543588 0.000000 5.749598 5.209934 6.308801 4.887834 2.759933 3.035418 4.133658 4.847108 3.113296 4.698838 4.006103 3.428725 2.811627 3.120562 1.845649 0.000000 6.389939 5.930224 6.894728 5.765019 3.203197 3.405857 4.467106 5.038271 3.769161 5.164296 4.914377 4.260701 3.336690 3.578926 2.384929 0.964990 0.000000 5.042478 4.494535 5.510565 4.818517 1.783754 2.168380 3.560513 4.308446 2.227444 4.051579 3.956781 3.436278 2.936177 2.952724 2.108808 0.985546 1.549513 0.000000 2.765721 1.795851 3.231863 3.178538 2.805277 3.059062 3.806061 4.715620 1.840547 3.330346 2.721956 3.035471 4.058498 3.816200 4.048015 4.291300 5.139244 3.646992 0.000000 3.093456 2.229531 3.772928 2.253670 3.193497 3.349240 3.851715 4.793553 2.321008 3.468903 1.741424 2.173705 3.472558 3.422510 3.543526 4.031776 4.943189 3.585330 0.988447 0.000000 3.415103 2.440832 3.748435 3.623818 3.504404 3.903065 4.752557 5.646642 2.529570 4.231032 3.214538 3.732599 4.923718 4.753635 4.866961 4.931792 5.798950 4.315877 0.964867 1.565233 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:-2.8058,-.406,-.3136;-2.3372,.14,.3554;-3.3917,-.9802,.195;-.5175,2.7576,-1.228;.4176,-1.2236,1.5319;.1448,-1.5891,.6688;-.5389,-1.7509,-1.0917;-.7109,-2.5478,-1.6077;-.1236,-.4118,1.6107;-1.417,-1.3456,-.9028;.1197,2.421,-.586;.5577,1.6556,-1.0311;1.376,.2233,-1.6478;.7064,-.4832,-1.5448;1.9974,.0711,-.9055;2.849,-.2108,.7075;3.487,-.9334,.6629;2.0331,-.6098,1.09;-1.1914,1.0693,1.3794;-.7312,1.6431,.7191;-1.5054,1.6544,2.0794; 1.3191088 0.9628735 0.8726394 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.55D-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 -535.361218232823 -535.361218233 1 5.335144707778e+02 -2.046271273857e+03 5.873029108516e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D+01 1.35D+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= 1.03D+00 1.31D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.27D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D-05 6.20D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.58D-08 2.17D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.77D-11 6.10D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.48D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.346 -0.404 75.621 -0.737 1.327 74.338 72.409 -0.514 70.722 -0.626 1.857 69.029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1785.300S Mon Apr 24 17:01:34 2023 -19.12924 -19.12838 -19.12541 -19.12317 -19.12095 -19.11557 -19.11345 -1.02778 -1.01798 -1.01530 -1.01046 -1.00542 -0.99679 -0.99256 -0.54548 -0.53995 -0.53184 -0.52964 -0.52708 -0.52155 -0.51922 -0.43988 -0.42604 -0.40723 -0.39802 -0.39432 -0.38889 -0.37014 -0.33106 -0.32933 -0.32364 -0.32256 -0.32063 -0.31723 -0.31440 0.00791 0.04613 0.04935 0.06092 0.08046 0.09697 0.10675 0.10942 0.11764 0.13685 0.14370 0.14793 0.15465 0.15873 0.16438 0.17265 0.17776 0.18491 0.19622 0.20489 0.21011 0.22051 0.22369 0.23045 0.24690 0.24959 0.25900 0.26294 0.27125 0.27182 0.27886 0.28419 0.29140 0.30995 0.31589 0.35918 0.36441 0.38337 0.39782 0.43174 0.45593 0.49545 0.50616 0.52063 0.52903 0.53944 0.54505 0.55310 0.56990 0.58349 0.59000 0.60360 0.63301 0.64407 0.64850 0.67346 0.91908 0.92893 0.95666 0.97382 0.98515 1.00503 1.01084 1.02302 1.03210 1.03401 1.04052 1.05165 1.06255 1.07103 1.07576 1.08748 1.09270 1.10186 1.11007 1.11247 1.12710 1.22182 1.23423 1.24666 1.25490 1.26289 1.26990 1.31163 1.32632 1.33559 1.35297 1.36931 1.37917 1.38667 1.40203 1.41386 1.41825 1.46444 1.47477 1.48907 1.51568 1.55360 1.58463 1.59067 1.60989 1.63061 1.63510 1.67598 1.68695 1.69751 1.71749 1.74617 1.77398 1.79696 1.83297 1.84941 2.01638 2.03045 2.03355 2.05120 2.06309 2.17918 2.23477 2.28579 2.30941 2.32073 2.35319 2.35920 2.40431 2.43685 2.51738 2.55456 2.58079 2.58803 2.60002 2.67906 2.69152 2.70729 2.72395 2.73458 2.76585 2.79139 2.81051 2.85957 3.07123 3.07538 3.08068 3.09297 3.10036 3.10839 3.12317 3.12617 3.14645 3.15450 3.15863 3.16944 3.18136 3.18448 3.30217 3.30588 3.31653 3.32195 3.32860 3.35883 3.38761 3.67875 3.69519 3.70524 3.71780 3.72274 3.73919 3.75335 3.89850 3.90525 3.91872 3.92296 3.92872 3.94168 3.94958 4.99400 4.99952 5.00639 5.01880 5.02821 5.03091 5.05919 5.35345 5.38365 5.40424 5.43958 5.44251 5.46692 5.48364 5.65025 5.65690 5.66788 5.67269 5.67692 5.70825 5.74304 49.86732 49.87013 49.89806 49.91047 49.93269 49.93555 49.96773 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 -0.725241 0.408759 0.318880 0.313194 -0.705084 0.337499 -0.760416 0.354098 0.374384 0.408350 -0.729208 0.402813 -0.755144 0.389652 0.381290 -0.757502 0.324071 0.413618 -0.764927 0.421808 0.349107 -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 0.002399 0.006800 0.002031 -0.013201 0.015798 -0.019813 0.005987 -0.00000 -2.16445220e+00 -1.01906385e+00 2.10034069e-01 7.83462699e+01 -4.03684364e-01 7.56209492e+01 -7.37200127e-01 1.32700343e+00 7.43384569e+01 -22.2561 -14.8662 -0.0014 -0.0013 -0.0007 11.6199 26.9829 38.3403 53.2507 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 24.1507 38.0001 52.7415 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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:-1.4413,2.1326,-1.2007;-.8266,2.1632,-.4349;-2.25,2.5598,-.8923;2.4464,1.1756,-1.4261;-1.0996,-.3869,1.6278;-1.4519,-.5726,.7365;-1.6887,-.604,-1.1439;-2.4305,-.9434,-1.659;-.5819,.4332,1.4958;-1.6867,.3736,-1.2679;2.3257,.693,-.5991;1.8473,-.1345,-.8484;.9289,-1.6141,-1.1111;.0084,-1.2961,-1.2084;.9598,-1.9765,-.2012;.8737,-2.3165,1.6108;.4721,-3.1724,1.8037;.1466,-1.6599,1.7186;.3697,1.881,.8745;1.1438,1.5139,.3817;.7065,2.6085,1.4115; 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:-1.4413,2.1326,-1.2007;-.8266,2.1632,-.4349;-2.25,2.5598,-.8923;2.4464,1.1756,-1.4261;-1.0996,-.3869,1.6278;-1.4519,-.5726,.7365;-1.6887,-.604,-1.1439;-2.4305,-.9434,-1.659;-.5819,.4332,1.4958;-1.6867,.3736,-1.2679;2.3257,.693,-.5991;1.8473,-.1345,-.8484;.9289,-1.6141,-1.1111;.0084,-1.2961,-1.2084;.9598,-1.9765,-.2012;.8737,-2.3165,1.6108;.4721,-3.1724,1.8037;.1466,-1.6599,1.7186;.3697,1.881,.8745;1.1438,1.5139,.3817;.7065,2.6085,1.4115; 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/ CONF34 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 35 390.1022632288 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) -0.0181828556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982479 0.000000 0.965185 1.546833 0.000000 4.010104 3.559504 4.925154 0.000000 3.803241 3.291230 4.044400 4.933689 0.000000 3.327351 3.041114 3.619702 4.788571 0.976186 0.000000 2.748306 2.983843 3.223000 4.510612 2.841899 1.895564 0.000000 3.263514 3.704368 3.590692 5.322457 3.589411 2.614126 0.964769 0.000000 3.301117 2.603904 3.606650 4.273041 0.978780 1.531413 3.044474 3.907068 0.000000 1.777355 2.153310 2.288693 4.213166 3.050925 2.228992 0.985351 1.562240 2.976981 0.000000 4.077379 3.482165 4.950591 0.965118 4.225819 4.201956 4.253777 5.140312 3.593050 4.080314 0.000000 4.009837 3.549649 4.903982 1.552190 3.857276 3.686257 3.579209 4.428367 3.423154 3.594861 0.987874 0.000000 4.434398 4.219860 5.251190 3.191319 3.622455 3.188560 2.805972 3.469232 3.642783 3.288899 2.745160 1.761094 0.000000 3.722604 3.641773 4.479765 3.478650 3.177730 2.537449 1.833921 2.505057 3.263675 2.380033 3.114176 2.204646 0.978792 0.000000 4.863067 4.514805 5.599907 3.694119 3.180113 2.943940 3.128467 3.832291 3.326185 3.696602 3.024980 2.144611 0.979912 1.543588 0.000000 5.749598 5.209934 6.308801 4.887834 2.759933 3.035418 4.133658 4.847108 3.113296 4.698838 4.006103 3.428725 2.811627 3.120562 1.845649 0.000000 6.389939 5.930224 6.894728 5.765019 3.203197 3.405857 4.467106 5.038271 3.769161 5.164296 4.914377 4.260701 3.336690 3.578926 2.384929 0.964990 0.000000 5.042478 4.494535 5.510565 4.818517 1.783754 2.168380 3.560513 4.308446 2.227444 4.051579 3.956781 3.436278 2.936177 2.952724 2.108808 0.985546 1.549513 0.000000 2.765721 1.795851 3.231863 3.178538 2.805277 3.059062 3.806061 4.715620 1.840547 3.330346 2.721956 3.035471 4.058498 3.816200 4.048015 4.291300 5.139244 3.646992 0.000000 3.093456 2.229531 3.772928 2.253670 3.193497 3.349240 3.851715 4.793553 2.321008 3.468903 1.741424 2.173705 3.472558 3.422510 3.543526 4.031776 4.943189 3.585330 0.988447 0.000000 3.415103 2.440832 3.748435 3.623818 3.504404 3.903065 4.752557 5.646642 2.529570 4.231032 3.214538 3.732599 4.923718 4.753635 4.866961 4.931792 5.798950 4.315877 0.964867 1.565233 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:-2.8058,-.406,-.3136;-2.3372,.14,.3554;-3.3917,-.9802,.195;-.5175,2.7576,-1.228;.4176,-1.2236,1.5319;.1448,-1.5891,.6688;-.5389,-1.7509,-1.0917;-.7109,-2.5478,-1.6077;-.1236,-.4118,1.6107;-1.417,-1.3456,-.9028;.1197,2.421,-.586;.5577,1.6556,-1.0311;1.376,.2233,-1.6478;.7064,-.4832,-1.5448;1.9974,.0711,-.9055;2.849,-.2108,.7075;3.487,-.9334,.6629;2.0331,-.6098,1.09;-1.1914,1.0693,1.3794;-.7312,1.6431,.7191;-1.5054,1.6544,2.0794; 1.3191088 0.9628735 0.8726394 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.55D-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 -535.361218232823 -535.361218233 1 5.335144768764e+02 -2.046271275819e+03 5.873029067152e+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. PT45S Mon Apr 24 17:01:40 2023 -19.12924 -19.12838 -19.12541 -19.12317 -19.12095 -19.11557 -19.11345 -1.02778 -1.01798 -1.01530 -1.01046 -1.00542 -0.99679 -0.99256 -0.54548 -0.53995 -0.53184 -0.52964 -0.52708 -0.52155 -0.51922 -0.43988 -0.42604 -0.40723 -0.39802 -0.39432 -0.38889 -0.37014 -0.33106 -0.32933 -0.32364 -0.32256 -0.32063 -0.31724 -0.31440 0.00791 0.04613 0.04935 0.06092 0.08046 0.09697 0.10675 0.10942 0.11764 0.13685 0.14370 0.14793 0.15465 0.15873 0.16438 0.17265 0.17776 0.18491 0.19622 0.20489 0.21011 0.22051 0.22369 0.23045 0.24690 0.24959 0.25900 0.26294 0.27125 0.27182 0.27886 0.28419 0.29140 0.30995 0.31589 0.35918 0.36441 0.38337 0.39782 0.43174 0.45593 0.49545 0.50616 0.52063 0.52903 0.53944 0.54505 0.55310 0.56990 0.58349 0.59000 0.60360 0.63301 0.64407 0.64850 0.67346 0.91908 0.92893 0.95666 0.97382 0.98515 1.00503 1.01084 1.02302 1.03210 1.03401 1.04052 1.05165 1.06255 1.07103 1.07576 1.08748 1.09270 1.10186 1.11007 1.11247 1.12710 1.22182 1.23423 1.24666 1.25490 1.26289 1.26990 1.31163 1.32632 1.33559 1.35297 1.36931 1.37917 1.38667 1.40203 1.41386 1.41825 1.46444 1.47477 1.48907 1.51568 1.55360 1.58463 1.59067 1.60989 1.63061 1.63510 1.67598 1.68695 1.69751 1.71749 1.74617 1.77398 1.79696 1.83297 1.84941 2.01638 2.03045 2.03355 2.05120 2.06309 2.17918 2.23477 2.28579 2.30941 2.32073 2.35319 2.35920 2.40431 2.43685 2.51738 2.55456 2.58079 2.58803 2.60002 2.67906 2.69152 2.70729 2.72395 2.73458 2.76585 2.79139 2.81051 2.85957 3.07123 3.07538 3.08068 3.09297 3.10036 3.10839 3.12317 3.12617 3.14645 3.15450 3.15863 3.16944 3.18136 3.18448 3.30217 3.30588 3.31653 3.32195 3.32860 3.35883 3.38761 3.67875 3.69519 3.70524 3.71780 3.72274 3.73919 3.75335 3.89850 3.90525 3.91872 3.92296 3.92872 3.94168 3.94958 4.99400 4.99952 5.00639 5.01880 5.02821 5.03091 5.05919 5.35345 5.38365 5.40424 5.43958 5.44251 5.46692 5.48364 5.65025 5.65690 5.66788 5.67269 5.67692 5.70825 5.74304 49.86732 49.87013 49.89806 49.91047 49.93269 49.93555 49.96773 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 -0.725241 0.408759 0.318880 0.313194 -0.705084 0.337500 -0.760416 0.354098 0.374384 0.408350 -0.729208 0.402813 -0.755144 0.389652 0.381290 -0.757502 0.324071 0.413618 -0.764928 0.421808 0.349107 -0.00000 -5.5015 -2.5902 0.5339 6.1041 -43.3906 -39.3228 -51.2125 -6.6917 -3.2696 7.8029 1.2514 5.3191 -6.5706 -6.6917 -3.2696 7.8029 -9.6516 -18.7924 7.4604 -26.7114 -36.8254 22.5338 -26.6538 13.0410 -19.0644 -6.5678 -738.9493 -492.3840 -439.3272 -29.5884 -55.4080 -33.4411 45.6471 0.3748 55.2452 -179.5921 -231.4755 -115.0287 -5.9273 10.4018 -17.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612182 RMSD=1.682e-09 Dipole=-1.8096057,1.5056196,-0.475285 Quadrupole=-1.1093145,7.1366566,-6.0273422,5.2957565,3.2404191,1.3071534 PG=C01 [X(H14O7)] 0 -1.4413143412 2.1326085561 -1.2006544217 0 -0.8265582341 2.1632327653 -0.4348852291 0 -2.250012015 2.5598006747 -0.8922766221 0 2.4464016959 1.1756434587 -1.4260823511 0 -1.0995525654 -0.3868952954 1.627761882 0 -1.451923342 -0.572648873 0.7365435117 0 -1.6886970989 -0.6039528414 -1.1439137501 0 -2.4304638454 -0.9434323648 -1.6590012053 0 -0.5818604362 0.4332185796 1.4957854711 0 -1.6866866791 0.3735588515 -1.2679467788 0 2.3257341228 0.6930053511 -0.5990686426 0 1.8472648958 -0.1345320145 -0.848354863 0 0.928940313 -1.6140906678 -1.1111045598 0 0.0083644381 -1.296116066 -1.208398928 0 0.9598155227 -1.9765410571 -0.2012121668 0 0.8737036129 -2.3164558823 1.610820798 0 0.4721301061 -3.1724496381 1.8037443853 0 0.146630701 -1.6599072108 1.7185651672 0 0.3696687507 1.8810479526 0.8745014949 0 1.1438222069 1.5138719771 0.3816562391 0 0.706511382 2.6084692622 1.411495576 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:-1.4413,2.1326,-1.2007;-.8266,2.1632,-.4349;-2.25,2.5598,-.8923;2.4464,1.1756,-1.4261;-1.0996,-.3869,1.6278;-1.4519,-.5726,.7365;-1.6887,-.604,-1.1439;-2.4305,-.9434,-1.659;-.5819,.4332,1.4958;-1.6867,.3736,-1.2679;2.3257,.693,-.5991;1.8473,-.1345,-.8484;.9289,-1.6141,-1.1111;.0084,-1.2961,-1.2084;.9598,-1.9765,-.2012;.8737,-2.3165,1.6108;.4721,-3.1724,1.8037;.1466,-1.6599,1.7186;.3697,1.881,.8745;1.1438,1.5139,.3817;.7065,2.6085,1.4115; 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/ CONF34 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 35 390.1022632288 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) -0.0181828556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982479 0.000000 0.965185 1.546833 0.000000 4.010104 3.559504 4.925154 0.000000 3.803241 3.291230 4.044400 4.933689 0.000000 3.327351 3.041114 3.619702 4.788571 0.976186 0.000000 2.748306 2.983843 3.223000 4.510612 2.841899 1.895564 0.000000 3.263514 3.704368 3.590692 5.322457 3.589411 2.614126 0.964769 0.000000 3.301117 2.603904 3.606650 4.273041 0.978780 1.531413 3.044474 3.907068 0.000000 1.777355 2.153310 2.288693 4.213166 3.050925 2.228992 0.985351 1.562240 2.976981 0.000000 4.077379 3.482165 4.950591 0.965118 4.225819 4.201956 4.253777 5.140312 3.593050 4.080314 0.000000 4.009837 3.549649 4.903982 1.552190 3.857276 3.686257 3.579209 4.428367 3.423154 3.594861 0.987874 0.000000 4.434398 4.219860 5.251190 3.191319 3.622455 3.188560 2.805972 3.469232 3.642783 3.288899 2.745160 1.761094 0.000000 3.722604 3.641773 4.479765 3.478650 3.177730 2.537449 1.833921 2.505057 3.263675 2.380033 3.114176 2.204646 0.978792 0.000000 4.863067 4.514805 5.599907 3.694119 3.180113 2.943940 3.128467 3.832291 3.326185 3.696602 3.024980 2.144611 0.979912 1.543588 0.000000 5.749598 5.209934 6.308801 4.887834 2.759933 3.035418 4.133658 4.847108 3.113296 4.698838 4.006103 3.428725 2.811627 3.120562 1.845649 0.000000 6.389939 5.930224 6.894728 5.765019 3.203197 3.405857 4.467106 5.038271 3.769161 5.164296 4.914377 4.260701 3.336690 3.578926 2.384929 0.964990 0.000000 5.042478 4.494535 5.510565 4.818517 1.783754 2.168380 3.560513 4.308446 2.227444 4.051579 3.956781 3.436278 2.936177 2.952724 2.108808 0.985546 1.549513 0.000000 2.765721 1.795851 3.231863 3.178538 2.805277 3.059062 3.806061 4.715620 1.840547 3.330346 2.721956 3.035471 4.058498 3.816200 4.048015 4.291300 5.139244 3.646992 0.000000 3.093456 2.229531 3.772928 2.253670 3.193497 3.349240 3.851715 4.793553 2.321008 3.468903 1.741424 2.173705 3.472558 3.422510 3.543526 4.031776 4.943189 3.585330 0.988447 0.000000 3.415103 2.440832 3.748435 3.623818 3.504404 3.903065 4.752557 5.646642 2.529570 4.231032 3.214538 3.732599 4.923718 4.753635 4.866961 4.931792 5.798950 4.315877 0.964867 1.565233 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:-2.8058,-.406,-.3136;-2.3372,.14,.3554;-3.3917,-.9802,.195;-.5175,2.7576,-1.228;.4176,-1.2236,1.5319;.1448,-1.5891,.6688;-.5389,-1.7509,-1.0917;-.7109,-2.5478,-1.6077;-.1236,-.4118,1.6107;-1.417,-1.3456,-.9028;.1197,2.421,-.586;.5577,1.6556,-1.0311;1.376,.2233,-1.6478;.7064,-.4832,-1.5448;1.9974,.0711,-.9055;2.849,-.2108,.7075;3.487,-.9334,.6629;2.0331,-.6098,1.09;-1.1914,1.0693,1.3794;-.7312,1.6431,.7191;-1.5054,1.6544,2.0794; 1.3191088 0.9628735 0.8726394 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.55D-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 -535.361218232823 -535.361218233 1 5.335144768764e+02 -2.046271275819e+03 5.873029067152e+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 7.8706 157.53 0.0382 0.000 35 36 0.68505 -535.071978334 2 Singlet-A 7.9502 155.95 0.0411 0.000 32 36 -0.17575 33 36 -0.13504 34 36 0.64660 3 Singlet-A 8.0142 154.70 0.0375 0.000 31 36 0.13877 32 36 0.50856 32 37 -0.10030 33 36 -0.41904 4 Singlet-A 8.0559 153.91 0.0345 0.000 31 36 0.35600 32 36 0.28398 33 36 0.46349 33 37 0.13716 34 36 0.15800 5 Singlet-A 8.0731 153.58 0.0467 0.000 30 36 0.12426 31 36 0.55877 32 36 -0.28784 33 36 -0.16527 34 36 -0.15855 6 Singlet-A 8.2130 150.96 0.1294 0.000 29 36 -0.10525 30 36 0.65332 7 Singlet-A 8.2743 149.84 0.1755 0.000 29 36 0.67062 30 38 -0.11178 8 Singlet-A 8.8929 139.42 0.0398 0.000 33 36 -0.17157 33 37 0.36622 34 37 0.33623 35 37 0.38450 9 Singlet-A 9.0210 137.44 0.0266 0.000 33 37 -0.28706 34 37 -0.24243 35 37 0.55387 10 Singlet-A 9.0935 136.34 0.0239 0.000 33 37 0.21585 34 37 -0.33426 34 38 -0.14508 35 38 0.47926 11 Singlet-A 9.1051 136.17 0.0027 0.000 28 36 -0.12555 31 38 0.22802 33 37 0.30936 34 37 -0.33301 34 38 0.34192 35 38 -0.17369 12 Singlet-A 9.1347 135.73 0.0143 0.000 30 38 0.11517 31 37 0.13436 31 38 0.20768 32 36 0.14528 32 37 0.40238 32 38 0.33562 32 40 -0.10017 33 37 -0.14308 33 38 -0.14498 34 37 0.12128 34 38 0.10206 13 Singlet-A 9.1567 135.40 0.0235 0.000 28 36 -0.10993 31 37 -0.10211 31 38 0.12682 32 37 -0.18750 32 38 -0.11288 33 37 -0.16992 33 38 -0.13895 34 37 0.20203 34 38 0.29069 35 38 0.40824 35 39 -0.10279 14 Singlet-A 9.2138 134.56 0.0005 0.000 28 36 -0.12385 29 38 0.17545 30 38 0.17109 31 38 -0.17678 31 39 -0.13614 32 37 -0.30125 32 38 0.39024 33 38 -0.19085 35 38 -0.13983 15 Singlet-A 9.2571 133.93 0.0349 0.000 29 38 0.16962 31 38 0.42882 31 39 0.13754 32 37 -0.11511 32 39 -0.14674 34 38 -0.40072 34 39 0.10486 16 Singlet-A 9.2909 133.45 0.0263 0.000 28 36 0.15919 29 36 0.12792 29 37 0.15734 30 38 0.41790 31 37 -0.22004 31 39 -0.14580 32 38 -0.18048 32 40 0.10403 33 38 -0.13888 34 38 -0.11278 34 39 -0.16548 35 38 -0.13775 35 39 0.10237 17 Singlet-A 9.3432 132.70 0.0395 0.000 28 36 0.38947 29 38 0.18430 30 37 0.19561 30 38 0.11662 31 37 0.31161 32 38 -0.18799 33 38 -0.12386 34 39 0.16086 35 39 -0.21998 18 Singlet-A 9.3658 132.38 0.0097 0.000 28 36 -0.32030 29 37 0.15678 30 37 0.18056 31 37 0.40945 32 38 -0.20280 35 39 0.28915 19 Singlet-A 9.3713 132.30 0.0030 0.000 28 36 0.20778 29 37 -0.13867 29 38 0.19908 30 37 0.21266 31 37 -0.12566 33 38 0.14593 34 38 0.24393 35 39 0.44822 20 Singlet-A 9.3991 131.91 0.0045 0.000 28 36 0.13021 29 38 -0.21353 30 37 -0.20956 30 38 0.17957 31 37 0.26950 31 38 0.18186 32 37 -0.24570 32 38 0.10655 33 38 0.35443 34 38 0.11429 PT1639.700S Mon Apr 24 17:05:06 2023 -19.12924 -19.12838 -19.12541 -19.12317 -19.12095 -19.11557 -19.11345 -1.02778 -1.01798 -1.01530 -1.01046 -1.00542 -0.99679 -0.99256 -0.54548 -0.53995 -0.53184 -0.52964 -0.52708 -0.52155 -0.51922 -0.43988 -0.42604 -0.40723 -0.39802 -0.39432 -0.38889 -0.37014 -0.33106 -0.32933 -0.32364 -0.32256 -0.32063 -0.31724 -0.31440 0.00791 0.04613 0.04935 0.06092 0.08046 0.09697 0.10675 0.10942 0.11764 0.13685 0.14370 0.14793 0.15465 0.15873 0.16438 0.17265 0.17776 0.18491 0.19622 0.20489 0.21011 0.22051 0.22369 0.23045 0.24690 0.24959 0.25900 0.26294 0.27125 0.27182 0.27886 0.28419 0.29140 0.30995 0.31589 0.35918 0.36441 0.38337 0.39782 0.43174 0.45593 0.49545 0.50616 0.52063 0.52903 0.53944 0.54505 0.55310 0.56990 0.58349 0.59000 0.60360 0.63301 0.64407 0.64850 0.67346 0.91908 0.92893 0.95666 0.97382 0.98515 1.00503 1.01084 1.02302 1.03210 1.03401 1.04052 1.05165 1.06255 1.07103 1.07576 1.08748 1.09270 1.10186 1.11007 1.11247 1.12710 1.22182 1.23423 1.24666 1.25490 1.26289 1.26990 1.31163 1.32632 1.33559 1.35297 1.36931 1.37917 1.38667 1.40203 1.41386 1.41825 1.46444 1.47477 1.48907 1.51568 1.55360 1.58463 1.59067 1.60989 1.63061 1.63510 1.67598 1.68695 1.69751 1.71749 1.74617 1.77398 1.79696 1.83297 1.84941 2.01638 2.03045 2.03355 2.05120 2.06309 2.17918 2.23477 2.28579 2.30941 2.32073 2.35319 2.35920 2.40431 2.43685 2.51738 2.55456 2.58079 2.58803 2.60002 2.67906 2.69152 2.70729 2.72395 2.73458 2.76585 2.79139 2.81051 2.85957 3.07123 3.07538 3.08068 3.09297 3.10036 3.10839 3.12317 3.12617 3.14645 3.15450 3.15863 3.16944 3.18136 3.18448 3.30217 3.30588 3.31653 3.32195 3.32860 3.35883 3.38761 3.67875 3.69519 3.70524 3.71780 3.72274 3.73919 3.75335 3.89850 3.90525 3.91872 3.92296 3.92872 3.94168 3.94958 4.99400 4.99952 5.00639 5.01880 5.02821 5.03091 5.05919 5.35345 5.38365 5.40424 5.43958 5.44251 5.46692 5.48364 5.65025 5.65690 5.66788 5.67269 5.67692 5.70825 5.74304 49.86732 49.87013 49.89806 49.91047 49.93269 49.93555 49.96773 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 -0.725241 0.408759 0.318880 0.313194 -0.705084 0.337500 -0.760416 0.354098 0.374384 0.408350 -0.729208 0.402813 -0.755144 0.389652 0.381290 -0.757502 0.324071 0.413618 -0.764928 0.421808 0.349107 0.00000 -5.5015 -2.5902 0.5339 6.1041 -43.3906 -39.3228 -51.2125 -6.6917 -3.2696 7.8029 1.2514 5.3191 -6.5706 -6.6917 -3.2696 7.8029 -9.6516 -18.7924 7.4604 -26.7114 -36.8254 22.5338 -26.6538 13.0410 -19.0644 -6.5678 -738.9493 -492.3840 -439.3272 -29.5884 -55.4080 -33.4411 45.6471 0.3748 55.2452 -179.5921 -231.4755 -115.0287 -5.9273 10.4018 -17.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612182 RMSD=1.682e-09 PG=C01 [X(H14O7)] 0 -1.4413143412 2.1326085561 -1.2006544217 0 -0.8265582341 2.1632327653 -0.4348852291 0 -2.250012015 2.5598006747 -0.8922766221 0 2.4464016959 1.1756434587 -1.4260823511 0 -1.0995525654 -0.3868952954 1.627761882 0 -1.451923342 -0.572648873 0.7365435117 0 -1.6886970989 -0.6039528414 -1.1439137501 0 -2.4304638454 -0.9434323648 -1.6590012053 0 -0.5818604362 0.4332185796 1.4957854711 0 -1.6866866791 0.3735588515 -1.2679467788 0 2.3257341228 0.6930053511 -0.5990686426 0 1.8472648958 -0.1345320145 -0.848354863 0 0.928940313 -1.6140906678 -1.1111045598 0 0.0083644381 -1.296116066 -1.208398928 0 0.9598155227 -1.9765410571 -0.2012121668 0 0.8737036129 -2.3164558823 1.610820798 0 0.4721301061 -3.1724496381 1.8037443853 0 0.146630701 -1.6599072108 1.7185651672 0 0.3696687507 1.8810479526 0.8745014949 0 1.1438222069 1.5138719771 0.3816562391 0 0.706511382 2.6084692622 1.411495576 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:-1.4413,2.1326,-1.2007;-.8266,2.1632,-.4349;-2.25,2.5598,-.8923;2.4464,1.1756,-1.4261;-1.0996,-.3869,1.6278;-1.4519,-.5726,.7365;-1.6887,-.604,-1.1439;-2.4305,-.9434,-1.659;-.5819,.4332,1.4958;-1.6867,.3736,-1.2679;2.3257,.693,-.5991;1.8473,-.1345,-.8484;.9289,-1.6141,-1.1111;.0084,-1.2961,-1.2084;.9598,-1.9765,-.2012;.8737,-2.3165,1.6108;.4721,-3.1724,1.8037;.1466,-1.6599,1.7186;.3697,1.881,.8745;1.1438,1.5139,.3817;.7065,2.6085,1.4115; 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/ CONF34 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 35 390.1022632288 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) -0.0181828556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982479 0.000000 0.965185 1.546833 0.000000 4.010104 3.559504 4.925154 0.000000 3.803241 3.291230 4.044400 4.933689 0.000000 3.327351 3.041114 3.619702 4.788571 0.976186 0.000000 2.748306 2.983843 3.223000 4.510612 2.841899 1.895564 0.000000 3.263514 3.704368 3.590692 5.322457 3.589411 2.614126 0.964769 0.000000 3.301117 2.603904 3.606650 4.273041 0.978780 1.531413 3.044474 3.907068 0.000000 1.777355 2.153310 2.288693 4.213166 3.050925 2.228992 0.985351 1.562240 2.976981 0.000000 4.077379 3.482165 4.950591 0.965118 4.225819 4.201956 4.253777 5.140312 3.593050 4.080314 0.000000 4.009837 3.549649 4.903982 1.552190 3.857276 3.686257 3.579209 4.428367 3.423154 3.594861 0.987874 0.000000 4.434398 4.219860 5.251190 3.191319 3.622455 3.188560 2.805972 3.469232 3.642783 3.288899 2.745160 1.761094 0.000000 3.722604 3.641773 4.479765 3.478650 3.177730 2.537449 1.833921 2.505057 3.263675 2.380033 3.114176 2.204646 0.978792 0.000000 4.863067 4.514805 5.599907 3.694119 3.180113 2.943940 3.128467 3.832291 3.326185 3.696602 3.024980 2.144611 0.979912 1.543588 0.000000 5.749598 5.209934 6.308801 4.887834 2.759933 3.035418 4.133658 4.847108 3.113296 4.698838 4.006103 3.428725 2.811627 3.120562 1.845649 0.000000 6.389939 5.930224 6.894728 5.765019 3.203197 3.405857 4.467106 5.038271 3.769161 5.164296 4.914377 4.260701 3.336690 3.578926 2.384929 0.964990 0.000000 5.042478 4.494535 5.510565 4.818517 1.783754 2.168380 3.560513 4.308446 2.227444 4.051579 3.956781 3.436278 2.936177 2.952724 2.108808 0.985546 1.549513 0.000000 2.765721 1.795851 3.231863 3.178538 2.805277 3.059062 3.806061 4.715620 1.840547 3.330346 2.721956 3.035471 4.058498 3.816200 4.048015 4.291300 5.139244 3.646992 0.000000 3.093456 2.229531 3.772928 2.253670 3.193497 3.349240 3.851715 4.793553 2.321008 3.468903 1.741424 2.173705 3.472558 3.422510 3.543526 4.031776 4.943189 3.585330 0.988447 0.000000 3.415103 2.440832 3.748435 3.623818 3.504404 3.903065 4.752557 5.646642 2.529570 4.231032 3.214538 3.732599 4.923718 4.753635 4.866961 4.931792 5.798950 4.315877 0.964867 1.565233 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:-2.8058,-.406,-.3136;-2.3372,.14,.3554;-3.3917,-.9802,.195;-.5175,2.7576,-1.228;.4176,-1.2236,1.5319;.1448,-1.5891,.6688;-.5389,-1.7509,-1.0917;-.7109,-2.5478,-1.6077;-.1236,-.4118,1.6107;-1.417,-1.3456,-.9028;.1197,2.421,-.586;.5577,1.6556,-1.0311;1.376,.2233,-1.6478;.7064,-.4832,-1.5448;1.9974,.0711,-.9055;2.849,-.2108,.7075;3.487,-.9334,.6629;2.0331,-.6098,1.09;-1.1914,1.0693,1.3794;-.7312,1.6431,.7191;-1.5054,1.6544,2.0794; 1.3191088 0.9628735 0.8726394 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.59D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366765551189 -535.380086715615 -0.013321164425 -535.380147110374 -0.000060394759 -535.380158257630 -0.000011147256 -535.380164532775 -0.000006275145 -535.380164578670 -0.000000045895 -535.380164590732 -0.000000012063 -535.380164590969 -0.000000000237 -535.380164591 8 5.334673179250e+02 -2.046396289618e+03 5.874561331071e+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. PT461.700S Mon Apr 24 17:06:04 2023 -19.12894 -19.12808 -19.12523 -19.12291 -19.12068 -19.11552 -19.11331 -1.02684 -1.01706 -1.01419 -1.00940 -1.00435 -0.99575 -0.99145 -0.54442 -0.53890 -0.53066 -0.52843 -0.52599 -0.52054 -0.51813 -0.43997 -0.42606 -0.40740 -0.39823 -0.39458 -0.38900 -0.37041 -0.33135 -0.32962 -0.32384 -0.32279 -0.32083 -0.31755 -0.31462 0.00677 0.04459 0.04737 0.05912 0.07881 0.09548 0.10528 0.10859 0.11673 0.13611 0.14261 0.14652 0.15314 0.15675 0.16286 0.17083 0.17578 0.18244 0.19347 0.20091 0.20580 0.21865 0.22117 0.22704 0.24184 0.24662 0.25339 0.25971 0.26878 0.26984 0.27611 0.28188 0.28969 0.30428 0.30631 0.34443 0.35262 0.36485 0.38751 0.40581 0.44085 0.47300 0.48554 0.49325 0.50047 0.50476 0.51334 0.51812 0.53423 0.54261 0.54508 0.55744 0.56896 0.57299 0.59278 0.60943 0.62811 0.63523 0.64394 0.66728 0.67557 0.68025 0.70318 0.71351 0.72296 0.74265 0.74574 0.75906 0.76824 0.79273 0.80010 0.82301 0.83511 0.84041 0.84761 0.85940 0.86509 0.87172 0.88552 0.89610 0.90622 0.92996 0.93226 0.94329 0.95451 0.96083 0.96630 0.96773 0.97562 0.99219 0.99941 1.00813 1.02866 1.03428 1.04713 1.05414 1.06136 1.06372 1.06705 1.08677 1.09821 1.10291 1.11141 1.12469 1.13118 1.14817 1.16517 1.18089 1.18755 1.20547 1.21474 1.23247 1.23828 1.24898 1.26329 1.28950 1.30432 1.31191 1.33115 1.33864 1.35399 1.35606 1.37257 1.39709 1.40250 1.42178 1.42218 1.46345 1.48115 1.50457 1.50742 1.52819 1.53897 1.55300 1.56919 1.58313 1.59207 1.59578 1.61395 1.63522 1.64558 1.69322 1.72651 1.74327 1.76228 1.83002 1.84256 1.86838 1.92038 1.96463 2.04283 2.05534 2.06870 2.14147 2.17058 2.20190 2.21595 2.23698 2.28706 2.30984 2.34766 2.69055 2.69390 2.69889 2.72772 2.74175 2.75064 2.76539 2.80992 2.82633 2.84531 2.85842 2.89591 2.96626 3.00852 3.09242 3.11378 3.14215 3.15242 3.17668 3.18101 3.21044 3.22691 3.23916 3.25784 3.26719 3.28567 3.30515 3.30734 3.32741 3.33972 3.36452 3.39625 3.40770 3.41976 3.43363 3.44174 3.46543 3.47477 3.47706 3.48272 3.49420 3.49863 3.51722 3.53352 3.54343 3.56493 3.57554 3.60849 3.63104 3.80374 3.82415 3.82851 3.85769 3.86579 3.92906 3.98226 4.01849 4.02075 4.03264 4.04889 4.06200 4.10970 4.13683 4.14814 4.16340 4.17076 4.18706 4.21062 4.22544 4.28062 4.31814 4.33466 4.33574 4.34427 4.37260 4.38438 4.41464 4.63578 4.63901 4.64170 4.64863 4.65144 4.73136 4.76828 4.83957 4.85818 4.85886 4.86484 4.88241 4.88989 4.90313 5.01990 5.02391 5.02652 5.03920 5.05926 5.14455 5.14815 5.16309 5.17598 5.18204 5.19583 5.21544 5.25178 5.25351 5.28149 5.29150 5.29429 5.30425 5.30759 5.31591 5.34394 5.35366 5.36050 5.37745 5.39503 5.40548 5.40954 5.42117 5.42620 5.43309 5.45099 5.45796 5.48065 5.51287 5.53243 5.55292 5.57705 5.58667 5.59421 5.60258 5.60600 5.61152 5.62560 5.66171 5.69477 5.71377 5.71963 5.74247 5.76534 5.78430 5.79329 5.83216 5.84767 5.88251 5.90056 5.94228 6.92740 6.93694 6.94863 6.96879 6.98806 6.99979 7.00666 7.01532 7.03254 7.04409 7.07712 7.08550 7.10945 7.16151 14.35170 14.36518 14.37389 14.37534 14.37898 14.38517 14.38683 14.39394 14.39908 14.40211 14.40726 14.41746 14.44298 14.45166 14.45381 14.46660 14.46981 14.48209 14.48476 14.50031 14.50968 14.66488 14.67079 14.67585 14.67959 14.68668 14.69071 14.70452 15.05889 15.06173 15.06732 15.06905 15.07080 15.08381 15.09341 50.00548 50.00776 50.01588 50.02878 50.03958 50.07259 50.07803 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 -0.772717 0.470100 0.292040 0.293761 -0.770091 0.357131 -0.728410 0.306951 0.399318 0.449375 -0.798102 0.492601 -0.829483 0.414112 0.416544 -0.793374 0.292474 0.482508 -0.752692 0.471070 0.306883 -0.00000 -5.3128 -2.4226 0.5027 5.8607 -43.0306 -39.0310 -50.5364 -6.3224 -3.0945 7.6602 1.1688 5.1683 -6.3371 -6.3224 -3.0945 7.6602 -8.8271 -17.9397 7.2693 -25.7612 -35.3583 21.4194 -26.1125 12.6445 -18.4200 -6.4961 -733.9557 -487.8827 -433.6857 -26.4810 -52.4573 -32.4236 45.2545 -0.7913 53.5462 -179.7505 -229.4162 -114.5419 -5.6130 10.6285 -17.1191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801646 RMSD=8.247e-09 Dipole=-1.718767,1.4650434,-0.4648661 Quadrupole=-1.0024589,6.8005439,-5.798085,5.1008638,3.249947,1.2908185 PG=C01 [X(H14O7)] 0 -1.4413143412 2.1326085561 -1.2006544217 0 -0.8265582341 2.1632327653 -0.4348852291 0 -2.250012015 2.5598006747 -0.8922766221 0 2.4464016959 1.1756434587 -1.4260823511 0 -1.0995525654 -0.3868952954 1.627761882 0 -1.451923342 -0.572648873 0.7365435117 0 -1.6886970989 -0.6039528414 -1.1439137501 0 -2.4304638454 -0.9434323648 -1.6590012053 0 -0.5818604362 0.4332185796 1.4957854711 0 -1.6866866791 0.3735588515 -1.2679467788 0 2.3257341228 0.6930053511 -0.5990686426 0 1.8472648958 -0.1345320145 -0.848354863 0 0.928940313 -1.6140906678 -1.1111045598 0 0.0083644381 -1.296116066 -1.208398928 0 0.9598155227 -1.9765410571 -0.2012121668 0 0.8737036129 -2.3164558823 1.610820798 0 0.4721301061 -3.1724496381 1.8037443853 0 0.146630701 -1.6599072108 1.7185651672 0 0.3696687507 1.8810479526 0.8745014949 0 1.1438222069 1.5138719771 0.3816562391 0 0.706511382 2.6084692622 1.411495576