Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF53 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.02,1.1139,-1.5345;-.8413,.7238,-1.191;.6007,.3721,-1.5307;.866,2.112,1.6694;.1395,-.8646,1.531;-.7681,-.724,1.234;-2.1056,-.4849,-.4264;-3.0425,-.3613,-.5843;.4094,-.0075,1.9394;-1.8485,-1.3231,-.8743;.8176,1.5507,2.4808;1.6846,1.6046,2.885;-1.0185,-2.6989,-1.507;-1.0888,-3.4455,-.9087;-.1065,-2.3616,-1.387;1.2559,-1.4035,-.7603;2.1632,-1.7023,-.686;.9311,-1.1967,.1637;.9723,2.8884,.19;.4546,3.6899,.1024;.6156,2.2614,-.4869; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071369/Gau-15779.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071369/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF53/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF53 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 7 7 9 10 11 13 13 15 16 16 19 19 2 3 21 7 11 19 6 9 18 8 10 11 13 12 14 15 16 17 18 20 21 0.9719 0.9672 1.6787 1.9089 0.9878 1.6742 0.9653 0.987 1.6144 0.9581 0.9845 1.6993 1.7269 0.9581 0.9593 0.9798 1.7795 0.9581 1.001 0.9581 0.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 2 2 8 4 4 9 10 10 14 13 15 15 17 4 4 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 21 21 7 9 18 18 8 10 10 9 12 12 14 15 15 16 17 18 18 20 21 21 103.4765 111.9467 106.1877 162.8106 104.9536 103.3212 113.2667 119.9974 100.5978 106.8687 105.7262 105.6766 113.79 110.8788 97.3698 105.0541 160.2407 125.7601 100.8278 107.4673 115.7476 106.7248 105.8357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 11 5 7 5 1 11 5 7 5 1 4 9 10 18 21 4 9 10 18 21 19 11 13 16 19 19 11 13 16 19 7 1 3 1 5 7 1 3 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7389 169.205 174.466 175.5053 185.3065 178.5983 171.1186 189.0965 180.9584 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 21 2 2 3 3 1 1 6 6 18 18 6 6 9 9 2 2 8 8 9 9 12 12 10 14 13 13 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 15 15 2 2 19 19 19 19 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 15 15 16 16 7 7 4 20 4 20 8 10 4 12 4 12 15 17 15 17 14 15 14 15 20 21 20 21 16 16 17 18 7.7226 -106.2087 45.5134 -77.5123 -65.8362 171.1381 -158.8223 -42.1499 -69.044 176.0352 40.745 -74.1758 -38.8629 -171.8714 -150.3762 76.6153 144.6657 37.4773 -88.2944 164.5172 126.4367 9.3235 -114.2413 128.6455 22.0726 -91.9389 148.3951 27.4415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 385.8595415443 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= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00163 0.00311 0.00398 0.00463 0.00622 0.01037 0.01268 0.01439 0.01563 0.01986 0.02124 0.02352 0.02668 0.02909 0.03190 0.03569 0.03915 0.04280 0.04467 0.04859 0.05297 0.05812 0.06544 0.06825 0.07260 0.07741 0.08610 0.08640 0.09141 0.09448 0.09804 0.10523 0.10938 0.12679 0.13443 0.14857 0.15657 0.16639 0.18619 0.20942 0.26141 0.33178 0.46534 0.47625 0.49871 0.49952 0.51492 0.52319 0.52895 0.54187 0.54758 0.55654 0.55902 0.55919 0.55999 0.57869 -7.22531495e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83890 1.83726 3.24477 3.67492 1.86117 3.27883 1.83557 1.85657 3.11627 1.81667 1.86206 3.34253 3.32233 1.81581 1.81697 1.85384 3.40406 1.81645 1.89240 1.81569 1.86869 1.80542 1.96912 1.90444 2.80373 1.84462 1.80497 1.99875 2.16499 1.76385 1.87340 1.88044 1.85845 2.13596 2.11766 1.75130 1.85283 2.78511 2.22283 1.78427 1.88158 2.18128 1.87307 1.85921 2.97974 3.00442 2.83831 2.97843 3.02325 3.23912 3.12683 2.99470 3.33497 3.12745 0.20763 -1.84781 0.82186 -1.54368 -1.14744 2.77021 -2.99018 -0.89747 -1.19294 2.94997 0.73190 -1.40837 -0.69070 -3.07927 -2.64731 1.24730 2.73347 0.77359 -1.25359 3.06971 2.34182 0.17930 -1.65480 2.46587 0.07884 -2.13949 2.86602 0.70186 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00016 0.00015 -0.00003 0.00023 0.00000 -0.00003 0.00007 -0.00001 -0.00000 0.00024 -0.00033 -0.00000 -0.00001 -0.00007 0.00047 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00016 0.00001 0.00007 -0.00002 -0.00024 0.00021 -0.00009 0.00023 0.00012 -0.00005 0.00001 -0.00028 0.00049 0.00011 0.00012 0.00012 -0.00012 0.00009 0.00009 -0.00028 0.00002 0.00004 -0.00003 -0.00007 -0.00047 -0.00004 0.00015 0.00003 0.00001 0.00002 0.00011 -0.00017 0.00022 0.00030 0.00006 0.00031 0.00012 0.00037 -0.00092 -0.00060 0.00022 0.00049 -0.00002 0.00026 0.00022 0.00028 0.00033 0.00038 0.00048 0.00013 0.00054 0.00019 -0.00008 0.00006 -0.00049 -0.00034 -0.00006 -0.00072 0.00002 -0.00012 -0.00000 -0.00002 -0.00011 -0.00021 0.00002 -0.00009 -0.00000 0.00003 -0.00006 0.00000 0.00002 -0.00022 -0.00017 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00008 0.00012 0.00003 -0.00002 -0.00001 0.00009 0.00007 0.00011 -0.00006 0.00002 -0.00000 -0.00003 0.00027 -0.00008 -0.00003 -0.00003 -0.00010 -0.00004 -0.00005 -0.00011 0.00023 0.00001 -0.00026 0.00009 0.00005 0.00009 -0.00005 -0.00011 -0.00004 0.00009 -0.00011 0.00020 0.00001 -0.00007 0.00010 0.00014 0.00012 0.00015 0.00013 0.00019 -0.00021 -0.00024 -0.00017 -0.00020 0.00006 0.00026 0.00003 0.00023 -0.00009 -0.00011 0.00002 0.00000 -0.00011 -0.00019 -0.00010 -0.00018 0.00029 0.00003 -0.00049 -0.00030 0.00000 0.00000 -0.00028 -0.00006 -0.00002 0.00014 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00051 0.00000 -0.00001 -0.00005 0.00045 -0.00001 -0.00002 -0.00000 0.00003 -0.00003 -0.00024 0.00013 0.00010 -0.00003 -0.00025 0.00030 -0.00002 0.00034 0.00006 -0.00002 0.00000 -0.00031 0.00076 0.00002 0.00009 0.00009 -0.00022 0.00005 0.00005 -0.00039 0.00025 0.00005 -0.00030 0.00002 -0.00042 0.00005 0.00010 -0.00008 -0.00003 0.00011 -0.00000 0.00003 0.00023 0.00022 0.00016 0.00045 0.00024 0.00052 -0.00079 -0.00042 0.00000 0.00025 -0.00019 0.00006 0.00029 0.00053 0.00037 0.00061 0.00039 0.00002 0.00056 0.00019 -0.00020 -0.00012 -0.00059 -0.00052 0.00023 -0.00069 -0.00047 -0.00042 1.83890 1.83726 3.24450 3.67486 1.86115 3.27897 1.83557 1.85657 3.11629 1.81667 1.86208 3.34255 3.32183 1.81581 1.81696 1.85379 3.40451 1.81644 1.89238 1.81568 1.86872 1.80538 1.96888 1.90456 2.80383 1.84459 1.80472 1.99906 2.16497 1.76419 1.87346 1.88042 1.85846 2.13565 2.11842 1.75132 1.85292 2.78520 2.22261 1.78432 1.88162 2.18089 1.87333 1.85927 2.97944 3.00444 2.83789 2.97848 3.02335 3.23905 3.12681 2.99481 3.33497 3.12748 0.20786 -1.84759 0.82202 -1.54323 -1.14720 2.77073 -2.99097 -0.89789 -1.19294 2.95022 0.73171 -1.40831 -0.69041 -3.07874 -2.64694 1.24791 2.73386 0.77360 -1.25303 3.06991 2.34163 0.17918 -1.65539 2.46535 0.07907 -2.14018 2.86555 0.70143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001565 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.612406e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 7 7 9 10 11 13 13 15 16 16 19 19 2 3 21 7 11 19 6 9 18 8 10 11 13 12 14 15 16 17 18 20 21 0.9731 0.9722 1.7171 1.9447 0.9849 1.7351 0.9713 0.9825 1.6491 0.9613 0.9854 1.7688 1.7581 0.9609 0.9615 0.981 1.8013 0.9612 1.0014 0.9608 0.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 2 2 8 4 4 9 10 10 14 13 15 15 17 4 4 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 21 21 7 9 18 18 8 10 10 9 12 12 14 15 15 16 17 18 18 20 21 21 103.4428 112.8224 109.1162 160.6418 105.6892 103.4174 114.5202 124.0445 101.0611 107.3379 107.7414 106.4815 122.3817 121.3332 100.3422 106.1594 159.5748 127.3588 102.2311 107.8065 124.9783 107.3192 106.525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 11 5 7 5 1 11 5 7 5 4 9 10 18 21 4 9 10 18 19 11 13 16 19 19 11 13 16 7 1 3 1 5 7 1 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.1407 162.623 170.6517 173.2193 185.5881 179.1543 171.5837 191.0799 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 21 2 2 3 3 1 1 6 6 18 18 6 6 9 9 2 2 8 8 9 9 12 12 10 14 13 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 15 2 2 19 19 19 19 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 15 15 16 7 7 4 20 4 20 8 10 4 12 4 12 15 17 15 17 14 15 14 15 20 21 20 21 16 16 17 11.8962 -105.872 47.089 -88.4461 -65.7435 158.7214 -171.3246 -51.4214 -68.3505 169.0208 41.935 -80.6938 -39.5742 -176.4294 -151.6796 71.4651 156.6162 44.3232 -71.8253 175.8817 134.1765 10.2734 -94.8132 141.2838 4.5171 -122.584 164.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178016002 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:-.02,1.1139,-1.5345;-.8413,.7238,-1.191;.6007,.3721,-1.5307;.866,2.112,1.6694;.1395,-.8645,1.531;-.7681,-.724,1.234;-2.1056,-.4849,-.4264;-3.0425,-.3613,-.5843;.4094,-.0075,1.9394;-1.8485,-1.3231,-.8743;.8176,1.5507,2.4808;1.6846,1.6047,2.885;-1.0185,-2.6989,-1.507;-1.0888,-3.4455,-.9087;-.1065,-2.3616,-1.387;1.2559,-1.4035,-.7603;2.1632,-1.7023,-.686;.9311,-1.1967,.1637;.9723,2.8884,.19;.4546,3.6899,.1024;.6156,2.2614,-.4869; 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0.000000 0.973102 0.000000 0.972237 1.527107 0.000000 3.526588 3.677526 3.729997 0.000000 3.555215 3.209433 3.237198 3.147167 0.000000 3.277752 2.695061 3.148933 3.388739 0.971340 0.000000 2.880887 1.944685 3.053049 4.536931 2.871879 1.977793 0.000000 3.579547 2.607532 3.896173 5.151482 3.664914 2.711153 0.961343 0.000000 3.616612 3.392101 3.443592 2.271633 0.982457 1.557190 3.385414 4.116414 0.000000 3.156551 2.342651 3.084168 5.195106 3.115240 2.370819 0.985361 1.568343 3.826675 0.000000 4.123149 4.118419 4.205442 0.984890 2.745241 3.109591 4.587339 5.192489 1.768791 5.225734 0.000000 4.873811 4.974142 4.871436 1.558936 3.382302 3.909273 5.499489 6.131360 2.423301 6.085436 0.960884 0.000000 3.855916 3.385588 3.376749 6.192934 3.781772 3.414286 2.707778 3.291177 4.650893 1.758102 6.212964 6.946214 0.000000 4.756247 4.269751 4.223913 6.808114 4.098110 3.811180 3.346855 3.847752 5.042261 2.402806 6.712188 7.400171 0.961498 0.000000 3.436858 3.166710 2.766082 5.642491 3.324760 3.177425 2.934887 3.715023 4.154619 2.161612 5.683757 6.343771 0.981010 1.553024 0.000000 2.876250 3.005483 1.971346 4.403689 2.631002 2.928801 3.511880 4.460959 3.195047 3.182349 4.493423 4.997582 2.742137 3.239996 1.801349 0.000000 3.591616 3.870560 2.645351 4.760029 3.181205 3.679846 4.461489 5.412894 3.648044 4.118989 4.823294 5.163103 3.481449 3.836954 2.504033 0.961225 0.000000 2.977444 2.935841 2.262656 3.754723 1.649060 2.099112 3.173900 4.123923 2.242626 3.038981 3.686518 4.214292 3.027346 3.449175 2.238753 1.001414 1.586035 0.000000 2.701479 3.191224 3.135212 1.735085 4.119166 4.175007 4.684882 5.283798 3.502687 5.291674 2.708775 3.179728 6.214439 6.995443 5.660825 4.464414 4.849690 4.162119 0.000000 3.165517 3.619564 3.782114 2.417661 4.937968 4.877173 5.143739 5.615442 4.314856 5.818795 3.384986 3.840402 6.854664 7.678880 6.376663 5.306661 5.733577 5.040897 0.960820 0.000000 1.717061 2.278467 2.233147 2.238287 3.771342 3.709636 3.942831 4.578287 3.371218 4.475490 3.093068 3.720980 5.349514 6.174416 4.829984 3.786132 4.283001 3.601808 0.988868 1.562539 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:.1678,1.8111,-.1244;-.2565,1.415,.6567;-.2478,1.3437,-.8688;2.8807,-.4284,.1237;.0172,-1.7339,.0996;-.312,-1.2697,.8868;-1.3041,.2025,1.7586;-1.5202,.3645,2.6812;.9971,-1.6976,.1602;-2.1526,.1777,1.2582;2.735,-1.3902,.2778;3.3776,-1.8538,-.2657;-3.2864,.0978,-.0831;-3.9187,-.6224,-.1611;-2.6636,-.0032,-.8343;-1.1107,-.2089,-1.7237;-.9942,-.4733,-2.6405;-.6236,-.8697,-1.1502;2.8145,1.275,-.1998;3.3042,1.9466,.2822;1.8633,1.5438,-.1686; 1.6944797 0.7745246 0.7098545 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -2.80211912e-01 -3.86365311e-01 6.08432638e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000747907 0.002435915 -0.000639690 -0.002708298 -0.001516569 0.000842466 0.002269566 -0.003836329 -0.000538187 0.000961439 0.001277793 -0.000597532 0.000773106 -0.001308701 -0.000065439 -0.004301455 0.000679212 -0.001048212 0.004114811 0.002276766 0.002253653 -0.003385230 0.000483472 -0.000000001 -0.000557184 0.000405907 0.001089764 -0.001029183 -0.002190889 -0.001498208 -0.001809178 -0.001806840 0.000595046 0.002943496 0.001075876 0.002530499 -0.001744988 0.002014522 -0.000901326 -0.000148669 -0.003494712 0.000894072 0.002549498 -0.000231730 -0.000140861 -0.002181637 0.001960088 -0.003026441 0.003118042 -0.000988975 -0.000232278 0.000989903 -0.000373544 0.001582476 0.001400452 -0.000573272 0.001666534 -0.001039025 0.003574955 -0.000953667 -0.000963370 0.000137055 -0.001812667 0.004301455 0.001861043 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322987151354 -535.322987468401 -0.000000317047 -535.322987466143 0.000000002258 -535.322987474161 -0.000000008019 -535.322987474293 -0.000000000132 -535.322987474290 0.000000000003 -535.322987474 6 5.336090289618e+02 -2.033997549634e+03 5.813699543209e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4823.200S Mon Apr 24 10:41:26 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 -0.621851 0.349534 0.310170 0.419210 -0.662819 0.288256 -0.730058 0.307974 0.438058 0.390905 -0.693301 0.261916 -0.620665 0.259751 0.374434 -0.758821 0.304788 0.392917 -0.704256 0.268868 0.424992 -0.00000 -19.14171 -19.13747 -19.13682 -19.11808 -19.11791 -19.11368 -19.11062 -1.03824 -1.02639 -1.02056 -1.01463 -1.00739 -0.99565 -0.99256 -0.56701 -0.55338 -0.54342 -0.53939 -0.52796 -0.52429 -0.51969 -0.44347 -0.42369 -0.41451 -0.41096 -0.38319 -0.38131 -0.35967 -0.33982 -0.33747 -0.32917 -0.31860 -0.31767 -0.30980 -0.30694 -0.00238 0.02699 0.03115 0.04952 0.05498 0.09269 0.09355 0.10788 0.12198 0.12749 0.12944 0.13838 0.13862 0.15469 0.16642 0.17089 0.18612 0.19281 0.19694 0.20127 0.20809 0.21385 0.21904 0.22371 0.22763 0.24137 0.25446 0.25847 0.26321 0.26908 0.27475 0.28384 0.29938 0.30181 0.32328 0.33027 0.33404 0.35167 0.36480 0.41617 0.44409 0.48938 0.49864 0.50036 0.51042 0.52426 0.54439 0.55234 0.57081 0.57318 0.58499 0.59238 0.61072 0.61438 0.62123 0.67245 0.91730 0.92413 0.95318 0.95748 0.97064 0.97799 0.99228 0.99375 1.00572 1.01941 1.03160 1.03829 1.04973 1.05451 1.06721 1.07427 1.08132 1.08937 1.09903 1.12203 1.13118 1.20984 1.22740 1.26149 1.26460 1.27725 1.28773 1.30174 1.30587 1.33307 1.34116 1.35622 1.37036 1.38168 1.39217 1.41521 1.43076 1.45069 1.46859 1.48655 1.53101 1.54960 1.56430 1.57736 1.59533 1.63002 1.64498 1.65776 1.68482 1.68731 1.72858 1.75942 1.78857 1.79616 1.84507 1.85810 2.00684 2.02125 2.02587 2.03234 2.04447 2.14766 2.19988 2.25515 2.28953 2.30740 2.31487 2.32476 2.36722 2.39303 2.46681 2.47632 2.48822 2.49824 2.50500 2.60734 2.63417 2.66306 2.69352 2.70443 2.74759 2.76560 2.78771 2.82960 3.06092 3.07060 3.10077 3.10345 3.11285 3.12786 3.13469 3.14320 3.15146 3.15744 3.16675 3.17372 3.19564 3.21538 3.29077 3.30956 3.31220 3.31787 3.32084 3.33939 3.40143 3.67234 3.67690 3.69241 3.70180 3.71558 3.75568 3.76542 3.88916 3.89253 3.90004 3.91608 3.92056 3.94514 3.94687 4.96420 4.97265 4.98175 4.99077 5.00311 5.02117 5.05361 5.35486 5.38652 5.39208 5.39624 5.41063 5.43848 5.47672 5.62764 5.64597 5.65811 5.66902 5.67431 5.69216 5.71699 49.85704 49.87984 49.88202 49.89821 49.92157 49.93831 49.96318 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 -0.621425 0.339622 0.316797 0.410841 -0.657034 0.304863 -0.715356 0.311618 0.418637 0.375750 -0.691329 0.267144 -0.629303 0.268141 0.364799 -0.740226 0.309638 0.381721 -0.701866 0.273632 0.413337 -0.00000 -3.67550462e-01 -3.52656618e-01 -1.93102128e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9342 -0.8964 -0.0491 1.2956 -37.0938 -52.5921 -36.1040 5.4958 -1.7715 6.9944 4.8362 -10.6621 5.8260 5.4958 -1.7715 6.9944 5.0271 1.9206 0.8879 16.8034 -21.3507 2.2538 -21.2406 -0.3753 -0.6385 9.5715 -1017.5344 -491.3117 -184.6460 90.4497 -6.3832 11.4544 19.2438 -20.0483 28.9657 -215.3953 -249.9506 -124.4226 54.2740 -0.4385 -0.4250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3229875 5.916E-9 1.001E-5 5.6558276,4.8184649,-10.4742925,-0.9212073,1.9519024,2.3703957 C01 [X(H14O7)] -0.0697378 -0.4885089 0.1277833 0.000017060 0.000000954 0.000000639 -0.000000872 -0.000002603 0.000014239 -0.000009455 0.000000170 -0.000005582 0.000007328 0.000014377 0.000001488 0.000007751 -0.000005389 -0.000008420 0.000002427 0.000001253 -0.000000280 0.000013953 0.000021809 -0.000005897 -0.000003734 -0.000006015 -0.000001180 -0.000002070 0.000014867 0.000013121 0.000004258 -0.000009204 -0.000013263 -0.000011072 -0.000007566 -0.000001811 0.000002716 -0.000002374 -0.000000368 -0.000033413 -0.000001314 0.000027589 0.000014753 -0.000007954 -0.000014110 0.000006412 0.000004211 -0.000004420 -0.000002425 0.000011585 -0.000001816 0.000000443 -0.000007775 0.000001598 -0.000004516 -0.000005539 0.000004921 0.000002293 -0.000020270 0.000004387 -0.000004223 0.000003474 0.000007309 -0.000007614 0.000003303 -0.000018146 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:-.0055,1.0445,-1.4932;-.8396,.6789,-1.1502;.5994,.2836,-1.4744;.8969,2.1899,1.7178;.0904,-.8455,1.5166;-.804,-.6896,1.1712;-2.1013,-.5423,-.3144;-3.0542,-.4158,-.316;.3586,-.0049,1.9487;-1.9146,-1.3742,-.8084;.8003,1.6131,2.5103;1.5715,1.7742,3.0604;-1.0303,-2.6712,-1.5999;-1.0969,-3.5806,-1.2948;-.1076,-2.3901,-1.421;1.2669,-1.4296,-.7631;2.1913,-1.6893,-.7182;.9594,-1.2298,.1688;1.0066,2.932,.1533;.6519,3.7959,-.0726;.6315,2.2937,-.5022; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF53 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0055,1.0445,-1.4932;-.8396,.6789,-1.1502;.5994,.2836,-1.4744;.8969,2.1899,1.7178;.0904,-.8455,1.5166;-.804,-.6896,1.1712;-2.1013,-.5423,-.3144;-3.0542,-.4158,-.316;.3586,-.0049,1.9487;-1.9146,-1.3742,-.8084;.8003,1.6131,2.5103;1.5715,1.7742,3.0604;-1.0303,-2.6712,-1.5999;-1.0969,-3.5806,-1.2949;-.1076,-2.3901,-1.421;1.2669,-1.4296,-.7631;2.1913,-1.6893,-.7182;.9594,-1.2298,.1688;1.0066,2.932,.1533;.6519,3.7959,-.0726;.6315,2.2937,-.5022; Optimization 7H2O-solo/ CONF53 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF53/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 7 7 9 10 11 13 13 15 16 16 19 19 2 3 21 7 11 19 6 9 18 8 10 11 13 12 14 15 16 17 18 20 21 0.9731 0.9722 1.7171 1.9447 0.9849 1.7351 0.9713 0.9825 1.6491 0.9613 0.9854 1.7688 1.7581 0.9609 0.9615 0.981 1.8013 0.9612 1.0014 0.9608 0.9889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 2 2 8 4 4 9 10 10 14 13 15 15 17 4 4 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 21 21 7 9 18 18 8 10 10 9 12 12 14 15 15 16 17 18 18 20 21 21 103.4428 112.8224 109.1162 160.6418 105.6892 103.4174 114.5202 124.0445 101.0611 107.3379 107.7414 106.4815 122.3817 121.3332 100.3422 106.1594 159.5748 127.3588 102.2311 107.8065 124.9783 107.3192 106.525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 11 5 7 5 1 11 5 7 5 1 4 9 10 18 21 4 9 10 18 21 19 11 13 16 19 19 11 13 16 19 7 1 3 1 5 7 1 3 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.7264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1407 162.623 170.6517 173.2193 185.5881 179.1543 171.5837 191.0799 179.1899 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 21 2 2 3 3 1 1 6 6 18 18 6 6 9 9 2 2 8 8 9 9 12 12 10 14 13 13 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 15 15 2 2 19 19 19 19 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 15 15 16 16 7 7 4 20 4 20 8 10 4 12 4 12 15 17 15 17 14 15 14 15 20 21 20 21 16 16 17 18 11.8962 -105.872 47.089 -88.4461 -65.7435 158.7214 -171.3246 -51.4214 -68.3505 169.0208 41.935 -80.6938 -39.5742 -176.4294 -151.6796 71.4651 156.6162 44.3232 -71.8253 175.8817 134.1765 10.2734 -94.8132 141.2838 4.5171 -122.584 164.2111 40.2135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00050 0.00072 0.00138 0.00229 0.00265 0.00341 0.00460 0.00571 0.00696 0.00747 0.00945 0.00992 0.01177 0.01281 0.01347 0.01411 0.01599 0.01743 0.01809 0.01932 0.01957 0.02012 0.02137 0.02270 0.02342 0.02397 0.02511 0.02801 0.02993 0.03608 0.04037 0.04783 0.06054 0.06829 0.07064 0.07350 0.08065 0.08728 0.09499 0.12189 0.21203 0.24781 0.41267 0.44135 0.45223 0.46376 0.46499 0.48052 0.48959 0.49394 0.50102 0.54174 0.54298 0.54322 0.54373 0.54410 Angle between quadratic step and forces= 52.21 degrees. 1 2 3 0.00112653 0.00000113 0.00000000 0.00000084 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83890 1.83726 3.24477 3.67492 1.86117 3.27883 1.83557 1.85657 3.11627 1.81667 1.86206 3.34253 3.32233 1.81581 1.81697 1.85384 3.40406 1.81645 1.89240 1.81569 1.86869 1.80542 1.96912 1.90444 2.80373 1.84462 1.80497 1.99875 2.16499 1.76385 1.87340 1.88044 1.85845 2.13596 2.11766 1.75130 1.85283 2.78511 2.22283 1.78427 1.88158 2.18128 1.87307 1.85921 2.97974 3.00442 2.83831 2.97843 3.02325 3.23912 3.12683 2.99470 3.33497 3.12745 0.20763 -1.84781 0.82186 -1.54368 -1.14744 2.77021 -2.99018 -0.89747 -1.19294 2.94997 0.73190 -1.40837 -0.69070 -3.07927 -2.64731 1.24730 2.73347 0.77359 -1.25359 3.06971 2.34182 0.17930 -1.65480 2.46587 0.07884 -2.13949 2.86602 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00042 -0.00132 0.00006 -0.00044 -0.00001 0.00006 -0.00016 0.00001 0.00002 -0.00047 -0.00055 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00006 -0.00077 0.00057 0.00067 -0.00004 -0.00028 0.00083 0.00031 0.00087 -0.00011 -0.00055 0.00000 -0.00063 0.00287 -0.00020 0.00010 0.00011 -0.00098 -0.00000 -0.00007 -0.00122 0.00098 0.00003 -0.00021 0.00001 -0.00043 0.00007 -0.00028 -0.00032 -0.00012 0.00031 -0.00002 0.00020 -0.00013 -0.00039 0.00040 0.00132 0.00060 0.00153 -0.00017 0.00065 0.00008 0.00111 0.00007 0.00110 0.00006 0.00140 -0.00003 0.00131 0.00035 -0.00065 0.00115 0.00015 -0.00075 -0.00073 -0.00185 -0.00183 0.00082 -0.00238 -0.00148 -0.00061 0.00005 -0.00003 -0.00042 -0.00132 0.00006 -0.00044 -0.00001 0.00006 -0.00016 0.00001 0.00002 -0.00047 -0.00055 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00006 -0.00077 0.00057 0.00067 -0.00004 -0.00028 0.00083 0.00031 0.00087 -0.00011 -0.00055 0.00000 -0.00063 0.00287 -0.00020 0.00010 0.00011 -0.00098 -0.00000 -0.00007 -0.00122 0.00098 0.00003 -0.00021 0.00001 -0.00043 0.00007 -0.00028 -0.00032 -0.00012 0.00031 -0.00002 0.00020 -0.00013 -0.00039 0.00040 0.00132 0.00060 0.00153 -0.00017 0.00065 0.00008 0.00111 0.00007 0.00110 0.00006 0.00140 -0.00003 0.00131 0.00035 -0.00065 0.00115 0.00015 -0.00075 -0.00073 -0.00185 -0.00183 0.00082 -0.00238 -0.00148 -0.00061 1.83894 1.83723 3.24435 3.67360 1.86123 3.27839 1.83555 1.85664 3.11612 1.81668 1.86209 3.34206 3.32178 1.81582 1.81695 1.85387 3.40408 1.81646 1.89242 1.81570 1.86874 1.80536 1.96835 1.90501 2.80440 1.84458 1.80470 1.99959 2.16529 1.76472 1.87329 1.87989 1.85845 2.13533 2.12054 1.75110 1.85293 2.78521 2.22185 1.78427 1.88150 2.18007 1.87405 1.85924 2.97952 3.00443 2.83788 2.97850 3.02297 3.23880 3.12671 2.99501 3.33495 3.12765 0.20750 -1.84821 0.82225 -1.54235 -1.14684 2.77174 -2.99035 -0.89682 -1.19286 2.95108 0.73197 -1.40727 -0.69064 -3.07787 -2.64734 1.24861 2.73382 0.77293 -1.25244 3.06986 2.34107 0.17857 -1.65665 2.46403 0.07966 -2.14188 2.86454 0.70125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.004801 0.001126 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.309074e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.7130832960 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) -0.0175044194 0.000000 0.973102 0.000000 0.972237 1.527107 0.000000 3.526588 3.677526 3.729997 0.000000 3.555215 3.209433 3.237198 3.147167 0.000000 3.277752 2.695061 3.148933 3.388739 0.971340 0.000000 2.880887 1.944685 3.053049 4.536931 2.871879 1.977793 0.000000 3.579547 2.607532 3.896173 5.151482 3.664914 2.711153 0.961343 0.000000 3.616612 3.392101 3.443592 2.271633 0.982457 1.557190 3.385414 4.116414 0.000000 3.156551 2.342651 3.084168 5.195106 3.115240 2.370819 0.985361 1.568343 3.826675 0.000000 4.123149 4.118419 4.205442 0.984890 2.745241 3.109591 4.587339 5.192489 1.768791 5.225734 0.000000 4.873811 4.974142 4.871436 1.558936 3.382302 3.909273 5.499489 6.131360 2.423301 6.085436 0.960884 0.000000 3.855916 3.385588 3.376749 6.192934 3.781772 3.414286 2.707778 3.291177 4.650893 1.758102 6.212964 6.946214 0.000000 4.756247 4.269751 4.223913 6.808114 4.098110 3.811180 3.346855 3.847752 5.042261 2.402806 6.712188 7.400171 0.961498 0.000000 3.436858 3.166710 2.766082 5.642491 3.324760 3.177425 2.934887 3.715023 4.154619 2.161612 5.683757 6.343771 0.981010 1.553024 0.000000 2.876250 3.005483 1.971346 4.403689 2.631002 2.928801 3.511880 4.460959 3.195047 3.182349 4.493423 4.997582 2.742137 3.239996 1.801349 0.000000 3.591616 3.870560 2.645351 4.760029 3.181205 3.679846 4.461489 5.412894 3.648044 4.118989 4.823294 5.163103 3.481449 3.836954 2.504033 0.961225 0.000000 2.977444 2.935841 2.262656 3.754723 1.649060 2.099112 3.173900 4.123923 2.242626 3.038981 3.686518 4.214292 3.027346 3.449175 2.238753 1.001414 1.586035 0.000000 2.701479 3.191224 3.135212 1.735085 4.119166 4.175007 4.684882 5.283798 3.502687 5.291674 2.708775 3.179728 6.214439 6.995443 5.660825 4.464414 4.849690 4.162119 0.000000 3.165517 3.619564 3.782114 2.417661 4.937968 4.877173 5.143739 5.615442 4.314856 5.818795 3.384986 3.840402 6.854664 7.678880 6.376663 5.306661 5.733577 5.040897 0.960820 0.000000 1.717061 2.278467 2.233147 2.238287 3.771342 3.709636 3.942831 4.578287 3.371218 4.475490 3.093068 3.720980 5.349514 6.174416 4.829984 3.786132 4.283001 3.601808 0.988868 1.562539 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:.1678,1.8111,-.1244;-.2565,1.415,.6567;-.2478,1.3437,-.8688;2.8807,-.4284,.1237;.0172,-1.7339,.0996;-.312,-1.2697,.8868;-1.3041,.2025,1.7586;-1.5202,.3645,2.6812;.9971,-1.6976,.1602;-2.1526,.1777,1.2582;2.735,-1.3902,.2778;3.3776,-1.8538,-.2657;-3.2864,.0978,-.0831;-3.9187,-.6224,-.1611;-2.6636,-.0032,-.8343;-1.1107,-.2089,-1.7237;-.9942,-.4733,-2.6405;-.6236,-.8697,-1.1502;2.8145,1.275,-.1998;3.3042,1.9466,.2822;1.8633,1.5438,-.1686; 1.6944797 0.7745246 0.7098545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -535.322987474303 -535.322987474 1 5.336090284821e+02 -2.033997551145e+03 5.813699563119e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D+01 1.27D+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= 1.69D+00 1.67D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.55D-02 1.51D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.06D-05 9.43D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.23D-08 2.01D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.38D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.90D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.030 0.322 58.315 0.430 0.445 58.907 74.159 0.666 68.263 -0.144 1.605 72.004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1688.200S Mon Apr 24 10:44:59 2023 -19.14171 -19.13747 -19.13682 -19.11808 -19.11791 -19.11368 -19.11062 -1.03824 -1.02639 -1.02056 -1.01463 -1.00739 -0.99565 -0.99256 -0.56701 -0.55338 -0.54342 -0.53939 -0.52796 -0.52429 -0.51969 -0.44347 -0.42369 -0.41451 -0.41096 -0.38319 -0.38131 -0.35967 -0.33982 -0.33747 -0.32917 -0.31860 -0.31767 -0.30980 -0.30694 -0.00238 0.02699 0.03115 0.04952 0.05498 0.09269 0.09355 0.10788 0.12198 0.12749 0.12944 0.13838 0.13862 0.15469 0.16642 0.17089 0.18612 0.19281 0.19694 0.20127 0.20809 0.21385 0.21904 0.22371 0.22763 0.24137 0.25446 0.25847 0.26321 0.26908 0.27475 0.28384 0.29938 0.30181 0.32328 0.33027 0.33404 0.35167 0.36480 0.41617 0.44409 0.48938 0.49864 0.50036 0.51042 0.52426 0.54439 0.55234 0.57081 0.57318 0.58499 0.59238 0.61072 0.61438 0.62123 0.67245 0.91730 0.92413 0.95318 0.95748 0.97064 0.97799 0.99228 0.99375 1.00572 1.01941 1.03160 1.03829 1.04973 1.05451 1.06721 1.07427 1.08132 1.08937 1.09903 1.12203 1.13118 1.20984 1.22740 1.26149 1.26460 1.27725 1.28773 1.30174 1.30587 1.33307 1.34116 1.35622 1.37036 1.38168 1.39217 1.41521 1.43076 1.45069 1.46859 1.48655 1.53101 1.54960 1.56430 1.57736 1.59533 1.63002 1.64498 1.65776 1.68482 1.68731 1.72858 1.75942 1.78857 1.79616 1.84507 1.85810 2.00684 2.02125 2.02587 2.03234 2.04447 2.14766 2.19988 2.25515 2.28953 2.30740 2.31487 2.32476 2.36722 2.39303 2.46681 2.47632 2.48822 2.49824 2.50500 2.60734 2.63417 2.66306 2.69352 2.70443 2.74759 2.76560 2.78771 2.82960 3.06092 3.07060 3.10077 3.10345 3.11285 3.12786 3.13469 3.14320 3.15146 3.15744 3.16675 3.17372 3.19564 3.21538 3.29077 3.30956 3.31220 3.31787 3.32084 3.33939 3.40143 3.67234 3.67690 3.69241 3.70180 3.71558 3.75568 3.76542 3.88916 3.89253 3.90004 3.91608 3.92056 3.94514 3.94687 4.96420 4.97265 4.98175 4.99077 5.00311 5.02117 5.05361 5.35486 5.38652 5.39208 5.39624 5.41063 5.43848 5.47672 5.62764 5.64597 5.65811 5.66902 5.67431 5.69216 5.71699 49.85704 49.87984 49.88202 49.89821 49.92157 49.93831 49.96318 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 -0.621425 0.339622 0.316797 0.410841 -0.657034 0.304863 -0.715356 0.311618 0.418637 0.375750 -0.691329 0.267144 -0.629303 0.268141 0.364799 -0.740226 0.309638 0.381721 -0.701866 0.273632 0.413337 -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 0.034995 0.066466 -0.027988 -0.013345 0.003636 -0.048867 -0.014897 0.00000 -3.67550171e-01 -3.52656721e-01 -1.93100787e-02 6.80302304e+01 3.21749395e-01 5.83148869e+01 4.30051470e-01 4.44720967e-01 5.89069512e+01 -2.8627 -0.0008 -0.0005 0.0003 1.5678 4.3036 43.6829 46.3485 53.6012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6816 46.3482 53.6012 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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:-.0055,1.0445,-1.4932;-.8396,.6789,-1.1502;.5994,.2836,-1.4744;.8969,2.1899,1.7178;.0904,-.8455,1.5166;-.804,-.6896,1.1712;-2.1013,-.5423,-.3144;-3.0542,-.4158,-.316;.3586,-.0049,1.9487;-1.9146,-1.3742,-.8084;.8003,1.6131,2.5103;1.5715,1.7742,3.0604;-1.0303,-2.6712,-1.5999;-1.0969,-3.5806,-1.2948;-.1076,-2.3901,-1.421;1.2669,-1.4296,-.7631;2.1913,-1.6893,-.7182;.9594,-1.2298,.1688;1.0066,2.932,.1533;.6519,3.7959,-.0726;.6315,2.2937,-.5022; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0055,1.0445,-1.4932;-.8396,.6789,-1.1502;.5994,.2836,-1.4744;.8969,2.1899,1.7178;.0904,-.8455,1.5166;-.804,-.6896,1.1712;-2.1013,-.5423,-.3144;-3.0542,-.4158,-.316;.3586,-.0049,1.9487;-1.9146,-1.3742,-.8084;.8003,1.6131,2.5103;1.5715,1.7742,3.0604;-1.0303,-2.6712,-1.5999;-1.0969,-3.5806,-1.2949;-.1076,-2.3901,-1.421;1.2669,-1.4296,-.7631;2.1913,-1.6893,-.7182;.9594,-1.2298,.1688;1.0066,2.932,.1533;.6519,3.7959,-.0726;.6315,2.2937,-.5022; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF53 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.7130832960 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) -0.0175044194 0.000000 0.973102 0.000000 0.972237 1.527107 0.000000 3.526588 3.677526 3.729997 0.000000 3.555215 3.209433 3.237198 3.147167 0.000000 3.277752 2.695061 3.148933 3.388739 0.971340 0.000000 2.880887 1.944685 3.053049 4.536931 2.871879 1.977793 0.000000 3.579547 2.607532 3.896173 5.151482 3.664914 2.711153 0.961343 0.000000 3.616612 3.392101 3.443592 2.271633 0.982457 1.557190 3.385414 4.116414 0.000000 3.156551 2.342651 3.084168 5.195106 3.115240 2.370819 0.985361 1.568343 3.826675 0.000000 4.123149 4.118419 4.205442 0.984890 2.745241 3.109591 4.587339 5.192489 1.768791 5.225734 0.000000 4.873811 4.974142 4.871436 1.558936 3.382302 3.909273 5.499489 6.131360 2.423301 6.085436 0.960884 0.000000 3.855916 3.385588 3.376749 6.192934 3.781772 3.414286 2.707778 3.291177 4.650893 1.758102 6.212964 6.946214 0.000000 4.756247 4.269751 4.223913 6.808114 4.098110 3.811180 3.346855 3.847752 5.042261 2.402806 6.712188 7.400171 0.961498 0.000000 3.436858 3.166710 2.766082 5.642491 3.324760 3.177425 2.934887 3.715023 4.154619 2.161612 5.683757 6.343771 0.981010 1.553024 0.000000 2.876250 3.005483 1.971346 4.403689 2.631002 2.928801 3.511880 4.460959 3.195047 3.182349 4.493423 4.997582 2.742137 3.239996 1.801349 0.000000 3.591616 3.870560 2.645351 4.760029 3.181205 3.679846 4.461489 5.412894 3.648044 4.118989 4.823294 5.163103 3.481449 3.836954 2.504033 0.961225 0.000000 2.977444 2.935841 2.262656 3.754723 1.649060 2.099112 3.173900 4.123923 2.242626 3.038981 3.686518 4.214292 3.027346 3.449175 2.238753 1.001414 1.586035 0.000000 2.701479 3.191224 3.135212 1.735085 4.119166 4.175007 4.684882 5.283798 3.502687 5.291674 2.708775 3.179728 6.214439 6.995443 5.660825 4.464414 4.849690 4.162119 0.000000 3.165517 3.619564 3.782114 2.417661 4.937968 4.877173 5.143739 5.615442 4.314856 5.818795 3.384986 3.840402 6.854664 7.678880 6.376663 5.306661 5.733577 5.040897 0.960820 0.000000 1.717061 2.278467 2.233147 2.238287 3.771342 3.709636 3.942831 4.578287 3.371218 4.475490 3.093068 3.720980 5.349514 6.174416 4.829984 3.786132 4.283001 3.601808 0.988868 1.562539 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:.1678,1.8111,-.1244;-.2565,1.415,.6567;-.2478,1.3437,-.8688;2.8807,-.4284,.1237;.0172,-1.7339,.0996;-.312,-1.2697,.8868;-1.3041,.2025,1.7586;-1.5202,.3645,2.6812;.9971,-1.6976,.1602;-2.1526,.1777,1.2582;2.735,-1.3902,.2778;3.3776,-1.8538,-.2657;-3.2864,.0978,-.0831;-3.9187,-.6224,-.1611;-2.6636,-.0032,-.8343;-1.1107,-.2089,-1.7237;-.9942,-.4733,-2.6405;-.6236,-.8697,-1.1502;2.8145,1.275,-.1998;3.3042,1.9466,.2822;1.8633,1.5438,-.1686; 1.6944797 0.7745246 0.7098545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -535.322987474301 -535.322987474 1 5.336090290315e+02 -2.033997551734e+03 5.813699563520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT29.900S Mon Apr 24 10:45:03 2023 -19.14171 -19.13747 -19.13682 -19.11808 -19.11791 -19.11368 -19.11062 -1.03824 -1.02639 -1.02056 -1.01463 -1.00739 -0.99565 -0.99256 -0.56701 -0.55338 -0.54342 -0.53939 -0.52796 -0.52429 -0.51969 -0.44347 -0.42369 -0.41451 -0.41096 -0.38319 -0.38131 -0.35967 -0.33982 -0.33747 -0.32917 -0.31860 -0.31767 -0.30980 -0.30694 -0.00238 0.02699 0.03115 0.04952 0.05498 0.09269 0.09355 0.10788 0.12198 0.12749 0.12944 0.13838 0.13862 0.15469 0.16642 0.17089 0.18612 0.19281 0.19694 0.20127 0.20809 0.21385 0.21904 0.22371 0.22763 0.24137 0.25446 0.25847 0.26321 0.26908 0.27475 0.28384 0.29938 0.30181 0.32328 0.33027 0.33404 0.35167 0.36480 0.41617 0.44409 0.48938 0.49864 0.50036 0.51042 0.52426 0.54439 0.55234 0.57081 0.57318 0.58499 0.59238 0.61072 0.61438 0.62123 0.67245 0.91730 0.92413 0.95318 0.95748 0.97064 0.97799 0.99228 0.99375 1.00572 1.01941 1.03160 1.03829 1.04973 1.05451 1.06721 1.07427 1.08132 1.08937 1.09903 1.12203 1.13118 1.20984 1.22740 1.26149 1.26460 1.27725 1.28773 1.30174 1.30587 1.33307 1.34116 1.35622 1.37036 1.38168 1.39217 1.41520 1.43076 1.45069 1.46859 1.48655 1.53101 1.54960 1.56430 1.57736 1.59533 1.63002 1.64498 1.65776 1.68482 1.68731 1.72858 1.75942 1.78857 1.79616 1.84507 1.85810 2.00684 2.02125 2.02587 2.03234 2.04447 2.14766 2.19988 2.25515 2.28953 2.30740 2.31487 2.32476 2.36722 2.39303 2.46681 2.47632 2.48822 2.49824 2.50500 2.60734 2.63417 2.66306 2.69352 2.70443 2.74759 2.76560 2.78771 2.82960 3.06092 3.07060 3.10077 3.10345 3.11285 3.12786 3.13469 3.14320 3.15146 3.15744 3.16675 3.17372 3.19564 3.21538 3.29077 3.30956 3.31220 3.31787 3.32084 3.33939 3.40143 3.67234 3.67690 3.69241 3.70180 3.71558 3.75568 3.76542 3.88916 3.89253 3.90004 3.91608 3.92056 3.94514 3.94687 4.96420 4.97265 4.98175 4.99077 5.00311 5.02117 5.05361 5.35486 5.38652 5.39208 5.39624 5.41063 5.43848 5.47672 5.62764 5.64597 5.65811 5.66902 5.67431 5.69216 5.71699 49.85704 49.87984 49.88202 49.89821 49.92157 49.93831 49.96318 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 -0.621425 0.339622 0.316797 0.410841 -0.657034 0.304863 -0.715356 0.311618 0.418637 0.375750 -0.691329 0.267144 -0.629303 0.268141 0.364799 -0.740226 0.309638 0.381721 -0.701866 0.273632 0.413337 0.00000 -0.9342 -0.8964 -0.0491 1.2956 -37.0938 -52.5921 -36.1040 5.4958 -1.7715 6.9944 4.8362 -10.6621 5.8260 5.4958 -1.7715 6.9944 5.0271 1.9206 0.8879 16.8034 -21.3507 2.2538 -21.2406 -0.3753 -0.6385 9.5715 -1017.5344 -491.3117 -184.6460 90.4498 -6.3832 11.4544 19.2438 -20.0483 28.9657 -215.3953 -249.9506 -124.4226 54.2740 -0.4385 -0.4250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3229875 RMSD=1.599e-09 Dipole=-0.0697378,-0.4885088,0.1277834 Quadrupole=5.6558284,4.8184649,-10.4742933,-0.9212072,1.9519024,2.3703945 PG=C01 [X(H14O7)] 0 -0.0054579426 1.0444720588 -1.4931652969 0 -0.8395547455 0.6789349682 -1.1502464275 0 0.5994298837 0.2835500009 -1.4743597677 0 0.8968748593 2.1899228855 1.717840884 0 0.0903710111 -0.8454842014 1.5165579155 0 -0.8040233166 -0.6896073882 1.1712147226 0 -2.1012564899 -0.5422607854 -0.3144295067 0 -3.0542441918 -0.4158022115 -0.3160266185 0 0.3585547705 -0.0049001663 1.9486652581 0 -1.9146069935 -1.3742058418 -0.8083584126 0 0.8002514131 1.6131493166 2.5103076713 0 1.5714613892 1.7742373621 3.0603834327 0 -1.0302762694 -2.6712292543 -1.5999467222 0 -1.0969099205 -3.5805994476 -1.2948496743 0 -0.1076105259 -2.3901084737 -1.4209530791 0 1.2669382917 -1.4295504933 -0.7630749077 0 2.1913259694 -1.6892545028 -0.718190907 0 0.9593759316 -1.2297862173 0.1687666456 0 1.0065711362 2.9320364741 0.1533111878 0 0.6518688927 3.7959284515 -0.0726344584 0 0.6314580257 2.2937431841 -0.5022274907 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0055,1.0445,-1.4932;-.8396,.6789,-1.1502;.5994,.2836,-1.4744;.8969,2.1899,1.7178;.0904,-.8455,1.5166;-.804,-.6896,1.1712;-2.1013,-.5423,-.3144;-3.0542,-.4158,-.316;.3586,-.0049,1.9487;-1.9146,-1.3742,-.8084;.8003,1.6131,2.5103;1.5715,1.7742,3.0604;-1.0303,-2.6712,-1.5999;-1.0969,-3.5806,-1.2949;-.1076,-2.3901,-1.421;1.2669,-1.4296,-.7631;2.1913,-1.6893,-.7182;.9594,-1.2298,.1688;1.0066,2.932,.1533;.6519,3.7959,-.0726;.6315,2.2937,-.5022; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF53 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.7130832960 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) -0.0175044194 0.000000 0.973102 0.000000 0.972237 1.527107 0.000000 3.526588 3.677526 3.729997 0.000000 3.555215 3.209433 3.237198 3.147167 0.000000 3.277752 2.695061 3.148933 3.388739 0.971340 0.000000 2.880887 1.944685 3.053049 4.536931 2.871879 1.977793 0.000000 3.579547 2.607532 3.896173 5.151482 3.664914 2.711153 0.961343 0.000000 3.616612 3.392101 3.443592 2.271633 0.982457 1.557190 3.385414 4.116414 0.000000 3.156551 2.342651 3.084168 5.195106 3.115240 2.370819 0.985361 1.568343 3.826675 0.000000 4.123149 4.118419 4.205442 0.984890 2.745241 3.109591 4.587339 5.192489 1.768791 5.225734 0.000000 4.873811 4.974142 4.871436 1.558936 3.382302 3.909273 5.499489 6.131360 2.423301 6.085436 0.960884 0.000000 3.855916 3.385588 3.376749 6.192934 3.781772 3.414286 2.707778 3.291177 4.650893 1.758102 6.212964 6.946214 0.000000 4.756247 4.269751 4.223913 6.808114 4.098110 3.811180 3.346855 3.847752 5.042261 2.402806 6.712188 7.400171 0.961498 0.000000 3.436858 3.166710 2.766082 5.642491 3.324760 3.177425 2.934887 3.715023 4.154619 2.161612 5.683757 6.343771 0.981010 1.553024 0.000000 2.876250 3.005483 1.971346 4.403689 2.631002 2.928801 3.511880 4.460959 3.195047 3.182349 4.493423 4.997582 2.742137 3.239996 1.801349 0.000000 3.591616 3.870560 2.645351 4.760029 3.181205 3.679846 4.461489 5.412894 3.648044 4.118989 4.823294 5.163103 3.481449 3.836954 2.504033 0.961225 0.000000 2.977444 2.935841 2.262656 3.754723 1.649060 2.099112 3.173900 4.123923 2.242626 3.038981 3.686518 4.214292 3.027346 3.449175 2.238753 1.001414 1.586035 0.000000 2.701479 3.191224 3.135212 1.735085 4.119166 4.175007 4.684882 5.283798 3.502687 5.291674 2.708775 3.179728 6.214439 6.995443 5.660825 4.464414 4.849690 4.162119 0.000000 3.165517 3.619564 3.782114 2.417661 4.937968 4.877173 5.143739 5.615442 4.314856 5.818795 3.384986 3.840402 6.854664 7.678880 6.376663 5.306661 5.733577 5.040897 0.960820 0.000000 1.717061 2.278467 2.233147 2.238287 3.771342 3.709636 3.942831 4.578287 3.371218 4.475490 3.093068 3.720980 5.349514 6.174416 4.829984 3.786132 4.283001 3.601808 0.988868 1.562539 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:.1678,1.8111,-.1244;-.2565,1.415,.6567;-.2478,1.3437,-.8688;2.8807,-.4284,.1237;.0172,-1.7339,.0996;-.312,-1.2697,.8868;-1.3041,.2025,1.7586;-1.5202,.3645,2.6812;.9971,-1.6976,.1602;-2.1526,.1777,1.2582;2.735,-1.3902,.2778;3.3776,-1.8538,-.2657;-3.2864,.0978,-.0831;-3.9187,-.6224,-.1611;-2.6636,-.0032,-.8343;-1.1107,-.2089,-1.7237;-.9942,-.4733,-2.6405;-.6236,-.8697,-1.1502;2.8145,1.275,-.1998;3.3042,1.9466,.2822;1.8633,1.5438,-.1686; 1.6944797 0.7745246 0.7098545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -535.322987474301 -535.322987474 1 5.336090290315e+02 -2.033997551734e+03 5.813699563520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4447 166.54 0.0324 0.000 35 36 0.69362 -535.049400645 2 Singlet-A 7.5394 164.45 0.0065 0.000 33 36 0.17461 34 36 0.66171 34 37 -0.10360 3 Singlet-A 7.7535 159.91 0.0330 0.000 32 36 -0.18798 33 36 0.59293 33 37 -0.17506 34 36 -0.12831 34 37 0.19501 4 Singlet-A 7.8447 158.05 0.0791 0.000 31 36 -0.10076 32 36 0.58964 32 37 -0.22755 33 36 0.19821 35 37 -0.13393 5 Singlet-A 7.8780 157.38 0.0579 0.000 30 36 0.11740 31 36 0.64922 31 37 0.13045 6 Singlet-A 8.0600 153.83 0.0244 0.000 29 36 -0.10910 30 36 0.63137 30 38 -0.10349 31 36 -0.11813 31 38 0.15309 7 Singlet-A 8.1363 152.38 0.0906 0.000 29 36 0.63146 29 37 0.12574 30 36 0.10118 30 38 -0.12653 31 39 0.10851 8 Singlet-A 8.2439 150.39 0.0050 0.000 32 36 0.17907 32 37 0.13054 32 40 -0.12535 33 36 -0.17414 33 37 -0.14072 34 36 0.17013 34 37 0.44415 35 37 0.31273 35 40 -0.11259 9 Singlet-A 8.3006 149.37 0.0091 0.000 32 36 0.18061 32 37 0.14301 33 36 0.15661 33 37 0.16464 34 37 -0.28585 34 40 -0.14417 35 37 0.48863 10 Singlet-A 8.4002 147.60 0.0122 0.000 32 37 -0.11576 35 37 0.14144 35 38 0.66495 11 Singlet-A 8.4668 146.44 0.0293 0.000 32 36 0.14979 32 37 0.45463 32 38 -0.13057 32 39 -0.10427 33 37 0.19328 33 40 0.15671 34 38 0.14270 35 37 -0.30571 35 38 0.15609 12 Singlet-A 8.5166 145.58 0.0075 0.000 32 37 -0.20375 33 37 0.21303 33 38 0.19684 34 37 0.19905 34 38 0.53034 13 Singlet-A 8.5689 144.69 0.0166 0.000 32 37 -0.15278 33 37 0.49692 33 38 -0.17814 34 37 0.25477 34 38 -0.29401 14 Singlet-A 8.7905 141.04 0.0046 0.000 28 36 0.42524 31 37 -0.15824 31 38 0.21573 32 38 -0.15493 33 38 0.30265 34 38 -0.21136 15 Singlet-A 8.8485 140.12 0.0012 0.000 28 36 -0.26994 29 36 -0.12835 31 37 0.10393 31 38 -0.27550 31 39 0.12500 32 38 -0.12029 33 38 0.47451 34 38 -0.16123 16 Singlet-A 8.8669 139.83 0.0009 0.000 28 36 -0.10273 29 38 -0.13051 30 36 -0.20987 30 38 -0.11235 31 37 0.39635 31 38 0.41954 31 39 0.15751 17 Singlet-A 8.9034 139.26 0.0040 0.000 32 37 0.20209 32 38 0.57267 32 40 -0.10297 33 37 0.10866 33 38 0.12057 33 40 -0.14770 34 40 0.19267 18 Singlet-A 8.9158 139.06 0.0065 0.000 28 36 0.38348 29 36 -0.16268 29 37 0.11993 30 38 -0.10084 31 36 -0.10760 31 37 0.25728 31 38 -0.27680 31 39 0.25661 33 38 -0.11418 19 Singlet-A 8.9585 138.40 0.0024 0.000 29 36 0.12321 29 37 -0.10049 29 38 -0.19902 30 37 0.19581 30 38 0.42414 31 36 -0.12147 31 37 0.14383 32 38 -0.12652 33 40 -0.14415 34 40 0.26053 20 Singlet-A 8.9747 138.15 0.0099 0.000 28 36 -0.15769 30 38 -0.18295 32 37 0.19750 32 38 -0.21661 33 38 -0.15216 33 40 -0.16010 34 40 0.43192 35 39 0.16809 35 40 0.14232 PT1498S Mon Apr 24 10:48:11 2023 -19.14171 -19.13747 -19.13682 -19.11808 -19.11791 -19.11368 -19.11062 -1.03824 -1.02639 -1.02056 -1.01463 -1.00739 -0.99565 -0.99256 -0.56701 -0.55338 -0.54342 -0.53939 -0.52796 -0.52429 -0.51969 -0.44347 -0.42369 -0.41451 -0.41096 -0.38319 -0.38131 -0.35967 -0.33982 -0.33747 -0.32917 -0.31860 -0.31767 -0.30980 -0.30694 -0.00238 0.02699 0.03115 0.04952 0.05498 0.09269 0.09355 0.10788 0.12198 0.12749 0.12944 0.13838 0.13862 0.15469 0.16642 0.17089 0.18612 0.19281 0.19694 0.20127 0.20809 0.21385 0.21904 0.22371 0.22763 0.24137 0.25446 0.25847 0.26321 0.26908 0.27475 0.28384 0.29938 0.30181 0.32328 0.33027 0.33404 0.35167 0.36480 0.41617 0.44409 0.48938 0.49864 0.50036 0.51042 0.52426 0.54439 0.55234 0.57081 0.57318 0.58499 0.59238 0.61072 0.61438 0.62123 0.67245 0.91730 0.92413 0.95318 0.95748 0.97064 0.97799 0.99228 0.99375 1.00572 1.01941 1.03160 1.03829 1.04973 1.05451 1.06721 1.07427 1.08132 1.08937 1.09903 1.12203 1.13118 1.20984 1.22740 1.26149 1.26460 1.27725 1.28773 1.30174 1.30587 1.33307 1.34116 1.35622 1.37036 1.38168 1.39217 1.41520 1.43076 1.45069 1.46859 1.48655 1.53101 1.54960 1.56430 1.57736 1.59533 1.63002 1.64498 1.65776 1.68482 1.68731 1.72858 1.75942 1.78857 1.79616 1.84507 1.85810 2.00684 2.02125 2.02587 2.03234 2.04447 2.14766 2.19988 2.25515 2.28953 2.30740 2.31487 2.32476 2.36722 2.39303 2.46681 2.47632 2.48822 2.49824 2.50500 2.60734 2.63417 2.66306 2.69352 2.70443 2.74759 2.76560 2.78771 2.82960 3.06092 3.07060 3.10077 3.10345 3.11285 3.12786 3.13469 3.14320 3.15146 3.15744 3.16675 3.17372 3.19564 3.21538 3.29077 3.30956 3.31220 3.31787 3.32084 3.33939 3.40143 3.67234 3.67690 3.69241 3.70180 3.71558 3.75568 3.76542 3.88916 3.89253 3.90004 3.91608 3.92056 3.94514 3.94687 4.96420 4.97265 4.98175 4.99077 5.00311 5.02117 5.05361 5.35486 5.38652 5.39208 5.39624 5.41063 5.43848 5.47672 5.62764 5.64597 5.65811 5.66902 5.67431 5.69216 5.71699 49.85704 49.87984 49.88202 49.89821 49.92157 49.93831 49.96318 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 -0.621425 0.339622 0.316797 0.410841 -0.657034 0.304863 -0.715356 0.311618 0.418637 0.375750 -0.691329 0.267144 -0.629303 0.268141 0.364799 -0.740226 0.309638 0.381721 -0.701866 0.273632 0.413337 -0.00000 -0.9342 -0.8964 -0.0491 1.2956 -37.0938 -52.5921 -36.1040 5.4958 -1.7715 6.9944 4.8362 -10.6621 5.8260 5.4958 -1.7715 6.9944 5.0271 1.9206 0.8879 16.8034 -21.3507 2.2538 -21.2406 -0.3753 -0.6385 9.5715 -1017.5344 -491.3117 -184.6460 90.4498 -6.3832 11.4544 19.2438 -20.0483 28.9657 -215.3953 -249.9506 -124.4226 54.2740 -0.4385 -0.4250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3229875 RMSD=1.599e-09 PG=C01 [X(H14O7)] 0 -0.0054579426 1.0444720588 -1.4931652969 0 -0.8395547455 0.6789349682 -1.1502464275 0 0.5994298837 0.2835500009 -1.4743597677 0 0.8968748593 2.1899228855 1.717840884 0 0.0903710111 -0.8454842014 1.5165579155 0 -0.8040233166 -0.6896073882 1.1712147226 0 -2.1012564899 -0.5422607854 -0.3144295067 0 -3.0542441918 -0.4158022115 -0.3160266185 0 0.3585547705 -0.0049001663 1.9486652581 0 -1.9146069935 -1.3742058418 -0.8083584126 0 0.8002514131 1.6131493166 2.5103076713 0 1.5714613892 1.7742373621 3.0603834327 0 -1.0302762694 -2.6712292543 -1.5999467222 0 -1.0969099205 -3.5805994476 -1.2948496743 0 -0.1076105259 -2.3901084737 -1.4209530791 0 1.2669382917 -1.4295504933 -0.7630749077 0 2.1913259694 -1.6892545028 -0.718190907 0 0.9593759316 -1.2297862173 0.1687666456 0 1.0065711362 2.9320364741 0.1533111878 0 0.6518688927 3.7959284515 -0.0726344584 0 0.6314580257 2.2937431841 -0.5022274907 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0055,1.0445,-1.4932;-.8396,.6789,-1.1502;.5994,.2836,-1.4744;.8969,2.1899,1.7178;.0904,-.8455,1.5166;-.804,-.6896,1.1712;-2.1013,-.5423,-.3144;-3.0542,-.4158,-.316;.3586,-.0049,1.9487;-1.9146,-1.3742,-.8084;.8003,1.6131,2.5103;1.5715,1.7742,3.0604;-1.0303,-2.6712,-1.5999;-1.0969,-3.5806,-1.2949;-.1076,-2.3901,-1.421;1.2669,-1.4296,-.7631;2.1913,-1.6893,-.7182;.9594,-1.2298,.1688;1.0066,2.932,.1533;.6519,3.7959,-.0726;.6315,2.2937,-.5022; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF53 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 383.7130832960 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) -0.0175044194 0.000000 0.973102 0.000000 0.972237 1.527107 0.000000 3.526588 3.677526 3.729997 0.000000 3.555215 3.209433 3.237198 3.147167 0.000000 3.277752 2.695061 3.148933 3.388739 0.971340 0.000000 2.880887 1.944685 3.053049 4.536931 2.871879 1.977793 0.000000 3.579547 2.607532 3.896173 5.151482 3.664914 2.711153 0.961343 0.000000 3.616612 3.392101 3.443592 2.271633 0.982457 1.557190 3.385414 4.116414 0.000000 3.156551 2.342651 3.084168 5.195106 3.115240 2.370819 0.985361 1.568343 3.826675 0.000000 4.123149 4.118419 4.205442 0.984890 2.745241 3.109591 4.587339 5.192489 1.768791 5.225734 0.000000 4.873811 4.974142 4.871436 1.558936 3.382302 3.909273 5.499489 6.131360 2.423301 6.085436 0.960884 0.000000 3.855916 3.385588 3.376749 6.192934 3.781772 3.414286 2.707778 3.291177 4.650893 1.758102 6.212964 6.946214 0.000000 4.756247 4.269751 4.223913 6.808114 4.098110 3.811180 3.346855 3.847752 5.042261 2.402806 6.712188 7.400171 0.961498 0.000000 3.436858 3.166710 2.766082 5.642491 3.324760 3.177425 2.934887 3.715023 4.154619 2.161612 5.683757 6.343771 0.981010 1.553024 0.000000 2.876250 3.005483 1.971346 4.403689 2.631002 2.928801 3.511880 4.460959 3.195047 3.182349 4.493423 4.997582 2.742137 3.239996 1.801349 0.000000 3.591616 3.870560 2.645351 4.760029 3.181205 3.679846 4.461489 5.412894 3.648044 4.118989 4.823294 5.163103 3.481449 3.836954 2.504033 0.961225 0.000000 2.977444 2.935841 2.262656 3.754723 1.649060 2.099112 3.173900 4.123923 2.242626 3.038981 3.686518 4.214292 3.027346 3.449175 2.238753 1.001414 1.586035 0.000000 2.701479 3.191224 3.135212 1.735085 4.119166 4.175007 4.684882 5.283798 3.502687 5.291674 2.708775 3.179728 6.214439 6.995443 5.660825 4.464414 4.849690 4.162119 0.000000 3.165517 3.619564 3.782114 2.417661 4.937968 4.877173 5.143739 5.615442 4.314856 5.818795 3.384986 3.840402 6.854664 7.678880 6.376663 5.306661 5.733577 5.040897 0.960820 0.000000 1.717061 2.278467 2.233147 2.238287 3.771342 3.709636 3.942831 4.578287 3.371218 4.475490 3.093068 3.720980 5.349514 6.174416 4.829984 3.786132 4.283001 3.601808 0.988868 1.562539 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:.1678,1.8111,-.1244;-.2565,1.415,.6567;-.2478,1.3437,-.8688;2.8807,-.4284,.1237;.0172,-1.7339,.0996;-.312,-1.2697,.8868;-1.3041,.2025,1.7586;-1.5202,.3645,2.6812;.9971,-1.6976,.1602;-2.1526,.1777,1.2582;2.735,-1.3902,.2778;3.3776,-1.8538,-.2657;-3.2864,.0978,-.0831;-3.9187,-.6224,-.1611;-2.6636,-.0032,-.8343;-1.1107,-.2089,-1.7237;-.9942,-.4733,-2.6405;-.6236,-.8697,-1.1502;2.8145,1.275,-.1998;3.3042,1.9466,.2822;1.8633,1.5438,-.1686; 1.6944797 0.7745246 0.7098545 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= 1.86D-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 -535.328696725019 -535.344508575462 -0.015811850443 -535.344609409226 -0.000100833764 -535.344660232589 -0.000050823364 -535.344672652532 -0.000012419943 -535.344672824447 -0.000000171915 -535.344672860145 -0.000000035698 -535.344672863924 -0.000000003779 -535.344672863985 -0.000000000061 -535.344672864 9 5.335500858412e+02 -2.034060593415e+03 5.814702558337e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT515.900S Mon Apr 24 10:49:16 2023 -19.14027 -19.13607 -19.13572 -19.11735 -19.11733 -19.11337 -19.10998 -1.03592 -1.02386 -1.01845 -1.01263 -1.00566 -0.99381 -0.99064 -0.56452 -0.55069 -0.54121 -0.53732 -0.52599 -0.52260 -0.51807 -0.44278 -0.42343 -0.41352 -0.41093 -0.38298 -0.38131 -0.35988 -0.33921 -0.33645 -0.32875 -0.31851 -0.31737 -0.30994 -0.30701 -0.00301 0.02596 0.03000 0.04884 0.05366 0.09147 0.09275 0.10780 0.12144 0.12698 0.12855 0.13783 0.13843 0.15424 0.16526 0.16949 0.18475 0.18982 0.19387 0.19759 0.20678 0.21040 0.21634 0.22052 0.22485 0.23781 0.25067 0.25601 0.25882 0.26684 0.27276 0.27979 0.29612 0.29863 0.31582 0.32330 0.32848 0.34247 0.35726 0.40279 0.42872 0.46620 0.47415 0.47998 0.48226 0.49826 0.50070 0.51684 0.52824 0.54330 0.54951 0.55407 0.56087 0.56929 0.57371 0.59151 0.59548 0.60409 0.61897 0.64239 0.65747 0.67224 0.70691 0.71742 0.73937 0.74719 0.75400 0.76647 0.78256 0.78527 0.79424 0.81242 0.82190 0.83124 0.83513 0.84262 0.84946 0.85776 0.87215 0.89140 0.89788 0.91165 0.91783 0.92478 0.93925 0.94847 0.96258 0.96621 0.97536 0.98401 0.99113 1.00759 1.01550 1.02449 1.03849 1.05250 1.06783 1.07179 1.08023 1.08099 1.09899 1.10930 1.12210 1.12877 1.14306 1.14662 1.15627 1.16968 1.17829 1.19686 1.20230 1.22518 1.22953 1.24323 1.25931 1.27036 1.28004 1.29832 1.30390 1.31326 1.32093 1.34227 1.35067 1.36848 1.37996 1.40489 1.42248 1.44069 1.45579 1.47407 1.49402 1.51812 1.52592 1.54561 1.54758 1.56200 1.56689 1.57644 1.59847 1.60825 1.63024 1.67095 1.67725 1.71316 1.77532 1.80631 1.81861 1.84529 1.86499 1.90466 1.95798 1.98208 2.02526 2.03132 2.09438 2.13415 2.18004 2.19619 2.21668 2.24812 2.31231 2.65240 2.67871 2.70178 2.71188 2.72173 2.74632 2.78778 2.80050 2.80958 2.84211 2.87939 2.91212 2.94190 3.01376 3.07970 3.08689 3.13486 3.14865 3.16648 3.18643 3.18811 3.21397 3.24508 3.25508 3.28454 3.29973 3.31067 3.32267 3.33658 3.35069 3.35510 3.38681 3.40139 3.41310 3.42392 3.43907 3.44801 3.45419 3.46572 3.47502 3.48126 3.49410 3.50696 3.51628 3.53114 3.55332 3.57105 3.59471 3.61372 3.76713 3.78256 3.82534 3.83262 3.85984 3.89259 3.97604 3.99811 4.01358 4.01995 4.02920 4.06222 4.09090 4.12354 4.13184 4.14857 4.15619 4.18637 4.19659 4.23935 4.25395 4.31498 4.33011 4.34156 4.37057 4.38366 4.40259 4.40928 4.62352 4.62582 4.64115 4.64911 4.65155 4.69758 4.75572 4.80188 4.82397 4.83351 4.84158 4.86065 4.87898 4.88198 5.05378 5.07551 5.09050 5.09627 5.11604 5.11964 5.12625 5.14973 5.17207 5.17434 5.17679 5.18177 5.22225 5.23680 5.25749 5.26808 5.27301 5.28360 5.29366 5.31482 5.32966 5.35315 5.36068 5.36539 5.39635 5.39999 5.40982 5.41819 5.44610 5.46734 5.47610 5.48400 5.49633 5.50364 5.50782 5.53119 5.54617 5.56788 5.58554 5.58680 5.59430 5.60509 5.61115 5.61520 5.63532 5.67673 5.71329 5.74112 5.74937 5.76969 5.78260 5.79156 5.79396 5.81590 5.87110 5.89911 6.90165 6.94167 6.95013 6.97606 6.98821 7.00442 7.00902 7.02126 7.04614 7.04961 7.07914 7.08413 7.09783 7.12564 14.33959 14.34499 14.35831 14.36945 14.37832 14.38512 14.39266 14.40340 14.41524 14.41613 14.43082 14.43252 14.44205 14.44589 14.44947 14.46084 14.46462 14.47339 14.48208 14.50174 14.51837 14.65393 14.66680 14.66967 14.67619 14.68365 14.68623 14.70793 15.03188 15.05387 15.06148 15.07070 15.07174 15.08461 15.10370 49.98991 50.00689 50.00949 50.02281 50.03813 50.05302 50.05865 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 -0.637926 0.329217 0.300026 0.457194 -0.710375 0.292678 -0.650105 0.261625 0.444940 0.404822 -0.696164 0.227568 -0.637424 0.228076 0.390135 -0.712290 0.258987 0.461955 -0.721152 0.231362 0.476851 -0.00000 -0.9271 -0.8270 -0.0364 1.2429 -37.0465 -51.8732 -36.1239 5.0942 -1.7298 6.6539 4.6347 -10.1920 5.5573 5.0942 -1.7298 6.6539 4.1572 1.5515 0.8961 16.3854 -20.1595 2.2844 -20.2939 -0.2063 -0.6632 9.1105 -1015.2248 -485.1221 -185.5511 86.4494 -8.4851 10.3480 18.8117 -19.1017 27.9439 -214.7992 -249.7627 -124.1568 52.0119 -0.1249 -0.8419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3446729 RMSD=8.612e-09 Dipole=-0.0762171,-0.4710084,0.1070861 Quadrupole=5.4202518,4.4946879,-9.9149397,-0.8560025,1.8993411,2.3171049 PG=C01 [X(H14O7)] 0 -0.0054579426 1.0444720588 -1.4931652969 0 -0.8395547455 0.6789349682 -1.1502464275 0 0.5994298837 0.2835500009 -1.4743597677 0 0.8968748593 2.1899228855 1.717840884 0 0.0903710111 -0.8454842014 1.5165579155 0 -0.8040233166 -0.6896073882 1.1712147226 0 -2.1012564899 -0.5422607854 -0.3144295067 0 -3.0542441918 -0.4158022115 -0.3160266185 0 0.3585547705 -0.0049001663 1.9486652581 0 -1.9146069935 -1.3742058418 -0.8083584126 0 0.8002514131 1.6131493166 2.5103076713 0 1.5714613892 1.7742373621 3.0603834327 0 -1.0302762694 -2.6712292543 -1.5999467222 0 -1.0969099205 -3.5805994476 -1.2948496743 0 -0.1076105259 -2.3901084737 -1.4209530791 0 1.2669382917 -1.4295504933 -0.7630749077 0 2.1913259694 -1.6892545028 -0.718190907 0 0.9593759316 -1.2297862173 0.1687666456 0 1.0065711362 2.9320364741 0.1533111878 0 0.6518688927 3.7959284515 -0.0726344584 0 0.6314580257 2.2937431841 -0.5022274907