Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF69 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:-.2562,.6475,-1.8333;.1962,-.0568,-2.3421;.4315,.977,-1.2341;1.5243,-.9405,.2428;-2.0341,.2924,2.2114;-1.9465,-.188,1.3591;-1.6126,-.8753,-.1699;-1.1763,-.2588,-.8232;-2.9312,.6265,2.2395;-2.2435,-1.3981,-.6672;1.2671,-1.8477,.0099;.3182,-1.8634,.1862;1.0809,-1.5906,-2.6961;1.9482,-1.5434,-3.0994;1.233,-1.8252,-1.7543;1.6098,.9869,.3419;1.0414,1.3737,1.056;2.475,1.3871,.4397;-.0143,2.0471,2.1462;-.4117,2.8428,1.7886;-.7614,1.4142,2.2699; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071389/Gau-4100.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071389/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF69/ #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/ CONF69 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 21 7 8 10 12 15 14 15 17 18 19 20 21 0.9796 0.9698 1.6396 1.8057 0.9712 1.9319 0.9824 0.9577 1.6975 1.7092 0.9986 0.9584 0.9652 1.7647 0.9577 0.9824 0.9913 0.9583 1.6602 0.9586 0.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 11 6 6 9 6 6 8 4 4 12 2 2 14 11 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 10 12 15 15 14 15 15 13 17 18 18 20 21 21 103.7513 100.4701 101.8354 159.8522 162.9152 106.2353 106.6329 118.085 114.9835 123.7034 106.5513 103.4058 103.4681 99.4326 118.9728 95.2065 105.984 164.6734 113.6365 117.502 106.3359 110.8108 107.678 105.3815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 5 1 16 5 5 1 16 5 6 8 17 21 6 8 17 21 7 7 19 19 7 7 19 19 16 4 7 1 16 4 7 1 -1 -1 -1 -1 -2 -2 -2 -2 172.3083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8843 176.7407 170.7967 182.3324 181.8585 184.0486 179.1089 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 8 2 2 3 3 1 1 16 16 11 11 9 9 21 21 6 6 9 9 4 12 2 14 4 4 18 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 11 11 13 13 16 16 16 16 2 2 7 7 7 7 13 13 11 11 16 16 7 7 7 7 19 19 19 19 15 15 15 15 19 19 19 19 13 13 6 10 6 10 14 15 12 15 17 18 8 10 8 10 17 20 17 20 13 13 11 11 20 21 20 21 61.2586 -43.8087 150.9369 -64.1853 45.2411 -169.8811 -119.1589 -7.6578 -53.1942 50.1219 90.4407 -144.5307 95.8829 -37.4669 -29.4408 -162.7906 -21.9119 93.8523 -139.1506 -23.3864 -46.5505 59.7966 0.9249 123.0699 -139.5353 -25.8295 87.4608 -158.8334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 385.4376544585 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= 2.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 46 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00081 0.00147 0.00239 0.00378 0.00514 0.00771 0.00881 0.01251 0.01296 0.01631 0.01867 0.01991 0.01999 0.02388 0.03068 0.03477 0.03602 0.04074 0.04904 0.05077 0.05231 0.05791 0.06726 0.07166 0.07280 0.07656 0.07872 0.08361 0.09561 0.10169 0.11060 0.11599 0.12218 0.12591 0.13278 0.15273 0.16460 0.18805 0.20471 0.21195 0.26519 0.38595 0.46115 0.49008 0.50192 0.51018 0.51883 0.52805 0.53588 0.54953 0.55627 0.55896 0.56009 0.56556 0.60404 0.61902 -8.98129926e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84672 1.83989 3.14877 3.50511 1.84040 3.66382 1.85810 1.81699 3.25143 3.31843 1.89062 1.81790 1.83467 3.38981 1.81481 1.85866 1.87143 1.81748 3.20830 1.81696 1.86441 1.81615 1.81269 1.81342 2.69887 2.85261 1.85629 1.91737 2.06729 2.00308 2.10053 1.85917 1.81214 1.81001 1.73886 2.39049 1.68308 1.87453 2.79030 1.96351 2.06475 1.86033 2.11098 1.87571 1.85265 2.99881 2.95866 2.99921 3.00152 3.11549 3.16079 3.11855 3.17296 1.21061 -0.68262 2.57183 -1.26146 0.70143 -3.13185 -2.43136 -0.26400 -1.00457 0.80586 1.82768 -2.27329 -2.65848 1.35063 -0.44112 -2.71519 -0.38698 1.86103 1.72242 -2.31275 -1.04258 0.82339 0.23056 2.73905 -2.60997 -0.51335 1.36988 -2.81668 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00002 -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 -0.00001 -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 0.00001 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 -0.00003 0.00000 -0.00018 0.00024 0.00001 -0.00000 -0.00000 -0.00002 -0.00005 -0.00003 0.00001 -0.00000 -0.00002 -0.00051 -0.00001 0.00005 0.00001 0.00002 0.00010 0.00001 0.00002 -0.00017 0.00010 0.00022 0.00021 0.00002 0.00013 -0.00028 0.00036 0.00010 -0.00020 0.00005 0.00009 -0.00028 -0.00008 0.00037 0.00021 0.00007 -0.00034 -0.00006 0.00000 -0.00005 -0.00012 0.00022 0.00001 0.00010 -0.00007 -0.00011 -0.00015 -0.00003 0.00015 0.00014 -0.00016 -0.00005 -0.00027 -0.00053 -0.00061 -0.00043 -0.00051 -0.00017 0.00055 0.00187 0.00172 -0.00133 -0.00146 -0.00002 0.00002 0.00035 0.00038 -0.00047 -0.00054 -0.00026 -0.00034 0.00056 0.00056 -0.00103 -0.00040 0.00029 0.00036 0.00030 0.00037 -0.00001 0.00001 0.00013 0.00033 -0.00002 0.00025 -0.00002 -0.00000 0.00003 0.00012 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 0.00004 -0.00022 -0.00002 0.00003 0.00009 0.00002 0.00012 -0.00014 -0.00022 0.00027 -0.00003 -0.00003 -0.00001 0.00002 -0.00010 -0.00013 0.00000 0.00014 0.00016 -0.00001 0.00004 0.00013 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00006 -0.00000 0.00003 0.00000 0.00029 -0.00009 -0.00000 0.00023 0.00037 0.00025 0.00038 0.00018 -0.00008 0.00024 0.00025 -0.00051 -0.00031 0.00017 0.00017 0.00006 0.00006 -0.00008 0.00016 -0.00011 0.00013 -0.00015 -0.00018 0.00025 0.00005 -0.00011 0.00001 -0.00026 -0.00014 -0.00005 0.00001 -0.00006 0.00057 -0.00001 0.00025 -0.00002 -0.00002 -0.00002 0.00009 -0.00000 -0.00000 -0.00001 -0.00054 -0.00000 0.00007 -0.00001 0.00001 0.00016 0.00000 0.00001 -0.00012 -0.00012 0.00020 0.00024 0.00012 0.00015 -0.00016 0.00021 -0.00012 0.00006 0.00002 0.00006 -0.00029 -0.00006 0.00027 0.00008 0.00007 -0.00020 0.00010 -0.00000 -0.00001 0.00002 0.00023 0.00002 0.00005 -0.00004 -0.00013 -0.00009 -0.00003 0.00018 0.00015 0.00013 -0.00014 -0.00027 -0.00030 -0.00025 -0.00018 -0.00013 0.00001 0.00047 0.00211 0.00196 -0.00185 -0.00177 0.00016 0.00019 0.00041 0.00044 -0.00055 -0.00038 -0.00038 -0.00021 0.00041 0.00038 -0.00078 -0.00035 0.00018 0.00037 0.00004 0.00022 1.84667 1.83990 3.14871 3.50569 1.84039 3.66407 1.85808 1.81698 3.25141 3.31851 1.89062 1.81790 1.83466 3.38927 1.81481 1.85873 1.87142 1.81748 3.20846 1.81696 1.86441 1.81603 1.81257 1.81362 2.69911 2.85273 1.85645 1.91721 2.06750 2.00296 2.10059 1.85920 1.81220 1.80972 1.73879 2.39076 1.68316 1.87460 2.79010 1.96361 2.06474 1.86032 2.11100 1.87594 1.85267 2.99886 2.95861 2.99908 3.00143 3.11546 3.16097 3.11870 3.17309 1.21047 -0.68289 2.57153 -1.26170 0.70125 -3.13198 -2.43135 -0.26353 -1.00246 0.80782 1.82583 -2.27506 -2.65833 1.35082 -0.44072 -2.71475 -0.38753 1.86065 1.72204 -2.31296 -1.04217 0.82377 0.22978 2.73870 -2.60979 -0.51298 1.36992 -2.81645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000859 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.374641e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 21 7 8 10 12 15 14 15 17 18 19 20 21 0.9772 0.9736 1.6663 1.8548 0.9739 1.9388 0.9833 0.9615 1.7206 1.756 1.0005 0.962 0.9709 1.7938 0.9604 0.9836 0.9903 0.9618 1.6978 0.9615 0.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 11 6 6 9 6 6 8 4 4 12 2 2 14 11 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 10 12 15 15 14 15 15 13 17 18 18 20 21 21 104.0579 103.8597 103.9012 154.6338 163.4424 106.3577 109.8575 118.4467 114.7683 120.3513 106.5228 103.8279 103.7058 99.6291 136.965 96.4332 107.4028 159.8724 112.5007 118.3013 106.589 120.9503 107.4701 106.1488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 5 1 16 5 5 1 16 6 8 17 21 6 8 17 7 7 19 19 7 7 19 16 4 7 1 16 4 7 -1 -1 -1 -1 -2 -2 -2 171.8191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5186 171.8423 171.9742 178.5045 181.0999 178.6798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 8 2 2 3 3 1 1 16 16 11 11 9 9 21 21 6 6 9 9 4 12 2 14 4 4 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 11 11 13 13 16 16 16 2 2 7 7 7 7 13 13 11 11 16 16 7 7 7 7 19 19 19 19 15 15 15 15 19 19 19 13 13 6 10 6 10 14 15 12 15 17 18 8 10 8 10 17 20 17 20 13 13 11 11 20 21 20 69.3629 -39.1111 147.3551 -72.2761 40.1892 -179.442 -139.3069 -15.1263 -57.5575 46.1721 104.7181 -130.2498 -152.3199 77.3856 -25.2745 -155.5691 -22.1724 106.6292 98.6873 -132.511 -59.7353 47.1768 13.2103 156.9362 -149.5405 -29.4125 78.4884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178059894 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:-.2562,.6475,-1.8333;.1962,-.0568,-2.3421;.4315,.977,-1.2341;1.5243,-.9405,.2428;-2.0341,.2924,2.2114;-1.9465,-.188,1.3591;-1.6127,-.8753,-.1699;-1.1763,-.2588,-.8232;-2.9312,.6265,2.2395;-2.2435,-1.3981,-.6672;1.2671,-1.8477,.0099;.3182,-1.8634,.1863;1.0809,-1.5906,-2.6961;1.9482,-1.5434,-3.0994;1.233,-1.8252,-1.7543;1.6098,.9869,.3419;1.0414,1.3737,1.0561;2.475,1.3871,.4397;-.0143,2.0471,2.1462;-.4117,2.8428,1.7886;-.7614,1.4142,2.2699; 0.000000 0.979591 0.000000 0.969815 1.533556 0.000000 3.162646 3.037518 2.655640 0.000000 4.432462 5.082396 4.291762 4.249513 0.000000 3.707593 4.278649 3.706263 3.722773 0.982378 0.000000 2.631666 2.942830 2.956660 3.164674 2.685493 1.709223 0.000000 1.639572 2.057067 2.069056 2.982397 3.201380 2.315289 0.998640 0.000000 4.872748 5.589144 4.847291 5.127797 0.957675 1.551861 3.130352 3.639193 0.000000 3.081153 3.249062 3.621847 3.903035 3.344848 2.378654 0.958415 1.568806 3.608411 0.000000 3.455978 3.144199 3.197590 0.971241 4.508275 3.860263 3.044768 3.031309 5.358920 3.603393 0.000000 3.273157 3.109906 3.177797 1.519744 3.779243 3.051476 2.198097 2.414068 4.579785 2.739938 0.965207 0.000000 2.746200 1.805746 3.025219 3.042355 6.110050 5.251327 3.761447 3.221238 6.735910 3.899360 2.724510 2.993970 0.000000 3.356029 2.419358 3.483200 3.422501 6.887286 6.073234 4.659236 4.073599 7.551272 4.848449 3.197594 3.681731 0.957700 0.000000 2.887604 2.132532 2.960639 2.203586 5.557454 4.741564 3.392684 3.020805 6.269108 3.667431 1.764686 2.145701 0.982361 1.549309 0.000000 2.885937 3.208030 1.967798 1.931914 4.153949 3.881004 3.756822 3.266760 4.934696 4.642633 2.874493 3.133207 4.019052 4.284871 3.527624 0.000000 3.249529 3.782600 2.402918 2.500099 3.458766 3.385060 3.688496 3.333944 4.211975 4.630653 3.394529 3.429125 4.781966 5.157520 4.262373 0.991264 0.000000 3.629426 3.875022 2.673106 2.521976 4.966840 4.782878 4.711537 4.199512 5.748475 5.589824 3.479578 3.909193 4.543443 4.624978 4.083467 0.958271 1.560525 0.000000 4.225320 4.961348 3.573481 3.862138 2.676305 3.057547 4.056956 3.935049 3.245775 4.975249 4.623261 4.386792 6.154628 6.652779 5.635935 2.648929 1.660216 3.089399 0.000000 4.238061 5.083236 3.650795 4.522285 3.052122 3.424334 4.370569 4.126253 3.385771 5.231742 5.289815 5.024813 6.480334 6.978564 6.086601 3.102117 2.192286 3.503053 0.958611 0.000000 4.204679 4.934723 3.727204 3.857322 1.697538 2.191205 3.452408 3.541008 2.308564 4.328061 4.456732 4.031191 6.089683 6.702224 5.537675 3.085818 2.173787 3.718189 0.986888 1.547498 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0174,-.0191,-1.6847;1.9306,-.0602,-1.3328;.6545,.7891,-1.2903;.8322,.8189,1.3592;-2.6891,-1.3384,.3569;-1.7538,-1.598,.2058;-.091,-1.8219,-.1203;.2982,-1.1851,-.784;-3.2191,-1.9122,-.1972;.3062,-2.6762,-.2964;1.3497,.0977,1.7532;.8502,-.6928,1.514;3.2864,-.1662,-.1448;3.9181,.552,-.0965;2.7157,-.0783,.6499;-.1348,1.9278,.1071;-1.1029,1.7206,.0581;-.0675,2.8777,.2137;-2.6934,1.2903,-.1455;-2.9464,1.3482,-1.0683;-2.778,.3356,.0897; 1.6494740 0.8172890 0.7125205 -19.13901 -19.13779 -19.13491 -19.13393 -19.12249 -19.11970 -19.11756 -1.04091 -1.03232 -1.02820 -1.01812 -1.01384 -1.00865 -0.99946 -0.56004 -0.55434 -0.55043 -0.54552 -0.54112 -0.52878 -0.52489 -0.44633 -0.43984 -0.41134 -0.40465 -0.39724 -0.39210 -0.37252 -0.34013 -0.33953 -0.33348 -0.32587 -0.32348 -0.31492 -0.31180 -0.00737 0.02491 0.02610 0.04924 0.05769 0.07670 0.09475 0.11271 0.11686 0.12011 0.12251 0.13746 0.14587 0.15276 0.16602 0.17202 0.17554 0.17961 0.19149 0.19355 0.20699 0.21650 0.22197 0.22911 0.23055 0.23961 0.24358 0.25196 0.25943 0.27454 0.27672 0.28722 0.29034 0.29613 0.30739 0.33351 0.34444 0.35651 0.39760 0.41051 0.43585 0.47879 0.49041 0.49460 0.50864 0.51834 0.54487 0.55453 0.55712 0.56376 0.58079 0.58784 0.61527 0.62067 0.63401 0.65482 0.90174 0.91779 0.95432 0.95766 0.96915 0.97763 0.98282 1.00111 1.00628 1.02021 1.02838 1.03567 1.04661 1.05355 1.06991 1.07335 1.07683 1.08490 1.09895 1.11188 1.12707 1.20003 1.22533 1.23579 1.24673 1.25859 1.29064 1.29536 1.30454 1.31652 1.34331 1.34815 1.36549 1.39805 1.40392 1.41039 1.42903 1.45398 1.47088 1.47568 1.51465 1.55106 1.57639 1.58772 1.60104 1.61174 1.65084 1.66476 1.68646 1.70324 1.71220 1.74504 1.76643 1.77542 1.82040 1.83106 2.01053 2.02066 2.03019 2.03104 2.04988 2.10251 2.17685 2.25203 2.27791 2.29338 2.32709 2.34354 2.37758 2.45852 2.47125 2.49878 2.51271 2.52015 2.56705 2.64862 2.66553 2.67583 2.68732 2.70352 2.74779 2.77602 2.79514 2.82741 3.07277 3.08760 3.09238 3.10421 3.10986 3.11480 3.12923 3.13497 3.14910 3.15349 3.16622 3.17288 3.20212 3.21760 3.29462 3.30233 3.30835 3.31977 3.32542 3.34529 3.36489 3.66086 3.67700 3.70044 3.70929 3.72407 3.73763 3.77890 3.88205 3.89254 3.89759 3.90855 3.92282 3.92964 3.93924 4.95362 4.98269 4.99168 5.00163 5.01351 5.04252 5.05817 5.35873 5.36857 5.39090 5.41178 5.42623 5.45145 5.47228 5.64572 5.65261 5.66320 5.67141 5.67491 5.68607 5.70226 49.86493 49.87065 49.88320 49.91275 49.91582 49.92169 49.97381 1-A. -1.1136 0.4782 -2.0372 2.3705 -45.0050 -33.2458 -56.2464 7.6054 7.2791 0.4275 -0.1726 11.5866 -11.4140 7.6054 7.2791 0.4275 0.8745 -2.0530 -3.4626 0.5516 7.0356 -27.1367 -14.8398 2.4843 -6.3667 -1.0209 -1079.1779 -331.7419 -356.0702 156.4166 82.0976 21.0991 18.8892 2.9299 -7.3791 -260.7244 -254.5349 -126.5829 -2.2952 22.0204 -13.6713 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:-.1368,.6496,-1.9306;.3556,-.0375,-2.4208;.5101,.9913,-1.2882;1.2964,-.8537,.3365;-2.0879,.3822,2.0799;-2.0384,-.0646,1.2054;-1.7023,-.8035,-.3517;-1.2092,-.218,-.9959;-2.1451,-.3164,2.7381;-2.4072,-1.2268,-.8512;1.01,-1.7584,.1175;.0407,-1.7045,.1303;1.2066,-1.6744,-2.6125;2.0014,-2.0069,-3.0368;1.2807,-1.8732,-1.6521;1.5596,1.0671,.3217;1.0309,1.5275,1.0211;2.4576,1.4048,.3894;-.0491,2.151,2.1731;-.4159,3.0348,2.0797;-.8203,1.5373,2.2188; 0.000000 0.977242 0.000000 0.973627 1.537915 0.000000 3.074666 3.025505 2.581036 0.000000 4.467917 5.138414 4.297086 4.002548 0.000000 3.736356 4.345245 3.718567 3.535276 0.983266 0.000000 2.656165 3.017085 2.998883 3.077045 2.732674 1.756036 0.000000 1.666257 2.124037 2.122234 2.908090 3.254656 2.357263 1.000473 0.000000 5.173255 5.739775 4.997100 4.230823 0.961511 1.556869 3.159136 3.850690 0.000000 3.136970 3.392787 3.690746 3.907166 3.358869 2.390876 0.961991 1.572834 3.712154 0.000000 3.362777 3.135653 3.128354 0.973895 4.246223 3.653097 2.913499 2.921819 4.347569 3.591361 0.000000 3.133769 3.063634 3.082154 1.530695 3.561781 2.857915 2.020430 2.245002 3.674898 2.680218 0.970867 0.000000 2.769673 1.854825 3.056958 3.062356 6.091156 5.262867 3.785669 3.251258 6.458048 4.045003 2.738302 2.980439 0.000000 3.585132 2.639448 3.777714 3.634024 6.972176 6.171611 4.730244 4.203988 7.307546 4.982069 3.315728 3.737142 0.960357 0.000000 2.907219 2.194672 2.988625 2.234744 5.510219 4.738444 3.425447 3.061056 5.782147 3.828833 1.793811 2.177833 0.983562 1.566748 0.000000 2.850404 3.192317 1.923228 1.938808 4.106742 3.873941 3.820087 3.324707 4.634461 4.730023 2.885697 3.166294 4.031092 4.574297 3.552321 0.000000 3.293385 3.840796 2.427206 2.491844 3.487117 3.462535 3.845618 3.483205 4.054023 4.786630 3.407956 3.495673 4.846227 5.468147 4.332807 0.990319 0.000000 3.561425 3.794205 2.603467 2.540097 4.956361 4.799881 4.767711 4.242387 5.446442 5.668384 3.489326 3.946670 4.478612 4.856663 4.037111 0.961767 1.565117 0.000000 4.370577 5.104636 3.692990 3.769829 2.700731 3.130845 4.223381 4.123121 3.286373 5.110381 4.542095 4.364137 6.253996 6.973970 5.709194 2.681578 1.697760 3.165786 0.000000 4.674304 5.503528 4.046726 4.592524 3.135628 3.605983 4.722250 4.546329 3.828121 5.542246 5.372017 5.144870 6.842953 7.579006 6.394821 3.296277 2.342204 3.710957 0.961496 0.000000 4.297908 5.038670 3.790352 3.706749 1.720584 2.253123 3.586754 3.683210 2.336877 4.425248 4.315890 3.951207 6.145267 6.938622 5.570398 3.079642 2.204877 3.756169 0.986603 1.557415 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1335,.1893,-1.6553;2.0415,.2048,-1.2945;.6933,.9409,-1.2203;.6255,.6443,1.3428;-2.5941,-1.4377,.1941;-1.6655,-1.6741,-.0262;.0499,-1.8572,-.3541;.4427,-1.1478,-.9402;-2.7827,-1.8446,1.0446;.3975,-2.6966,-.6701;1.1459,-.0998,1.695;.7561,-.8789,1.2665;3.3205,.0092,.0345;4.1095,.4743,.3233;2.6923,-.0025,.7912;-.2276,1.9185,.1563;-1.1999,1.7559,.0615;-.123,2.8561,.3429;-2.81,1.2393,-.0906;-3.3121,1.4151,-.8915;-2.8196,.2602,.03; 1.6476279 0.8179698 0.7045822 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= 2.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -4.38130462e-01 1.88139191e-01 -8.01499496e-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 -0.001738591 0.000293218 0.000035721 0.000866792 -0.000194896 -0.001585887 0.002846844 0.001409497 0.001390329 0.000711211 0.003288659 0.001273034 0.002758677 0.000060660 0.002293724 -0.001011395 -0.001214677 -0.001988028 0.002667653 -0.001338505 0.002724243 -0.000513014 0.000772535 -0.001525196 -0.003811616 0.000549188 0.000743057 -0.002481108 -0.002018015 -0.001532534 0.001212672 -0.001873843 -0.001739161 -0.004168134 -0.000030021 0.001566848 -0.003282047 0.001407038 -0.001097902 0.003176873 -0.001017945 -0.002454796 0.001597362 -0.001189529 0.002156146 -0.002100587 -0.003572853 -0.003195385 0.000480561 0.001194687 0.001459111 0.003259330 0.001533567 0.000296721 0.002471278 -0.001469345 0.000727037 -0.001554488 0.003498284 -0.000387851 -0.001388274 -0.000087704 0.000840770 0.004168134 0.001936385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322289088635 -535.322290841975 -0.000001753340 -535.322290830755 0.000000011220 -535.322290871524 -0.000000040769 -535.322290872208 -0.000000000684 -535.322290872228 -0.000000000019 -535.322290872259 -0.000000000031 -535.322290872 7 5.336109584699e+02 -2.035132470315e+03 5.818481182219e+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) PT8257.900S Mon Apr 24 12:44:39 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 -0.636482 0.370689 0.320317 0.350172 -0.691102 0.419977 -0.752457 0.404206 0.269865 0.293576 -0.595686 0.294255 -0.660301 0.270167 0.366008 -0.783886 0.453942 0.296686 -0.674449 0.255424 0.429081 -0.00000 -19.14030 -19.13900 -19.13460 -19.13294 -19.11931 -19.11424 -19.11409 -1.03737 -1.03002 -1.02519 -1.01241 -1.01192 -1.00278 -0.99499 -0.55880 -0.55320 -0.54784 -0.54407 -0.53985 -0.52390 -0.51993 -0.44459 -0.44252 -0.40626 -0.40190 -0.39197 -0.38496 -0.36510 -0.33945 -0.33775 -0.33247 -0.32831 -0.31909 -0.31236 -0.30800 -0.00462 0.02592 0.02985 0.04938 0.05542 0.08245 0.09547 0.11388 0.11579 0.11895 0.12723 0.14202 0.14272 0.14733 0.16896 0.17539 0.17998 0.18899 0.19072 0.19297 0.20695 0.21888 0.22595 0.22711 0.23227 0.24280 0.24462 0.24986 0.25308 0.26827 0.28053 0.28182 0.28404 0.29372 0.30879 0.32350 0.33702 0.35188 0.38766 0.41704 0.43412 0.48109 0.49190 0.50037 0.50167 0.53212 0.54902 0.55263 0.56220 0.56656 0.58212 0.59116 0.61194 0.61892 0.63300 0.63765 0.90994 0.93107 0.93815 0.95708 0.97410 0.98317 0.99159 1.00888 1.01139 1.01763 1.02444 1.03102 1.04599 1.05430 1.05934 1.06519 1.08331 1.08971 1.09451 1.11975 1.13580 1.19822 1.23009 1.23942 1.25897 1.27336 1.28144 1.29644 1.31491 1.32692 1.32978 1.36560 1.36784 1.38815 1.39451 1.40802 1.43768 1.43836 1.45771 1.47909 1.49002 1.54968 1.56880 1.58446 1.59789 1.60300 1.63287 1.67657 1.68384 1.69810 1.73606 1.75763 1.78092 1.79603 1.82083 1.83928 2.00994 2.01534 2.01999 2.03217 2.03834 2.15458 2.19427 2.24676 2.28441 2.29314 2.30797 2.32835 2.36397 2.42742 2.46537 2.48241 2.48834 2.49805 2.51650 2.63839 2.66347 2.66698 2.68972 2.70155 2.73828 2.76121 2.78079 2.81596 3.07343 3.08254 3.09221 3.10191 3.11187 3.11509 3.12160 3.13594 3.14300 3.15724 3.16756 3.16969 3.19214 3.22213 3.28813 3.29315 3.30892 3.31518 3.32575 3.33876 3.37043 3.65720 3.68066 3.69667 3.70867 3.72574 3.73348 3.78394 3.87480 3.88975 3.89817 3.91318 3.92434 3.92783 3.93518 4.96259 4.97564 4.97944 4.99489 5.01919 5.04171 5.05591 5.35159 5.37042 5.38272 5.40926 5.42316 5.44923 5.47438 5.63217 5.64805 5.65139 5.65711 5.66442 5.67847 5.69415 49.85934 49.86215 49.88270 49.90757 49.91200 49.91915 49.97475 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 -0.616277 0.345428 0.325727 0.343216 -0.671235 0.406592 -0.737441 0.390427 0.267542 0.290650 -0.603572 0.308980 -0.662177 0.283347 0.353838 -0.760890 0.437328 0.293977 -0.681043 0.270539 0.415044 -0.00000 -2.90058478e-01 2.48714449e-01 9.69733832e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7373 0.6322 0.2465 1.0020 -43.1421 -33.7058 -53.8606 2.7646 2.1374 -1.4718 0.4274 9.8637 -10.2911 2.7646 2.1374 -1.4718 21.8645 2.2838 -0.6673 2.3515 18.6945 3.6239 -17.7619 -3.3895 1.1880 19.5456 -1016.7311 -347.5017 -343.8189 60.1847 65.2891 -7.6895 13.4719 -4.4144 -1.3445 -282.1264 -226.9606 -114.7377 -45.9453 -8.0747 2.9945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222909 3.41E-9 1.767E-5 4.8208161,-0.3985343,-4.4222818,4.6206952,-3.874378,2.5135068 C01 [X(H14O7)] 0.1421279 0.2167325 0.2970241 0.000006200 0.000013062 -0.000024982 -0.000026716 0.000007507 0.000036225 0.000004201 -0.000002544 0.000002875 0.000046501 -0.000016094 -0.000067261 -0.000002049 -0.000017049 -0.000006923 0.000011396 0.000017914 0.000006030 -0.000022281 -0.000012684 0.000002893 0.000001641 0.000002317 0.000006526 0.000000248 0.000005679 0.000002766 0.000011987 -0.000002833 -0.000012634 -0.000031817 -0.000007073 0.000047310 0.000000853 0.000002359 -0.000009642 0.000019526 -0.000014863 -0.000026992 -0.000002468 -0.000004164 0.000000064 -0.000002877 0.000013085 0.000023011 -0.000023591 0.000005968 0.000030498 0.000016989 0.000006832 -0.000010976 -0.000000240 -0.000001077 -0.000000301 -0.000004149 -0.000006716 -0.000011502 -0.000001403 -0.000002014 0.000005102 -0.000001952 0.000012388 0.000007913 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:-.1368,.6496,-1.9306;.3556,-.0375,-2.4208;.5101,.9913,-1.2882;1.2964,-.8537,.3365;-2.0879,.3822,2.0799;-2.0384,-.0646,1.2054;-1.7023,-.8035,-.3517;-1.2092,-.218,-.9959;-2.1451,-.3164,2.7381;-2.4072,-1.2268,-.8512;1.01,-1.7584,.1175;.0407,-1.7045,.1303;1.2066,-1.6744,-2.6125;2.0014,-2.0069,-3.0368;1.2807,-1.8732,-1.6521;1.5596,1.0671,.3217;1.0309,1.5275,1.0211;2.4576,1.4048,.3894;-.0491,2.151,2.1731;-.4159,3.0348,2.0797;-.8203,1.5373,2.2188; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF69 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:-.1368,.6496,-1.9306;.3556,-.0375,-2.4208;.5101,.9913,-1.2882;1.2964,-.8537,.3365;-2.0879,.3822,2.0799;-2.0384,-.0646,1.2054;-1.7023,-.8035,-.3517;-1.2092,-.218,-.9959;-2.1451,-.3164,2.7381;-2.4072,-1.2268,-.8512;1.01,-1.7584,.1175;.0407,-1.7045,.1303;1.2066,-1.6744,-2.6125;2.0014,-2.0069,-3.0368;1.2807,-1.8732,-1.6521;1.5596,1.0671,.3217;1.0309,1.5275,1.0211;2.4576,1.4048,.3894;-.0491,2.151,2.1731;-.4159,3.0348,2.0797;-.8203,1.5373,2.2188; Optimization 7H2O-solo/ CONF69 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/CONF69/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 21 7 8 10 12 15 14 15 17 18 19 20 21 0.9772 0.9736 1.6663 1.8548 0.9739 1.9388 0.9833 0.9615 1.7206 1.756 1.0005 0.962 0.9709 1.7938 0.9604 0.9836 0.9903 0.9618 1.6978 0.9615 0.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 11 6 6 9 6 6 8 4 4 12 2 2 14 11 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 10 12 15 15 14 15 15 13 17 18 18 20 21 21 104.0579 103.8597 103.9012 154.6338 163.4424 106.3577 109.8575 118.4467 114.7683 120.3513 106.5228 103.8279 103.7058 99.6291 136.965 96.4332 107.4028 159.8724 112.5007 118.3013 106.589 120.9503 107.4701 106.1488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 5 1 16 5 5 1 16 5 6 8 17 21 6 8 17 21 7 7 19 19 7 7 19 19 16 4 7 1 16 4 7 1 -1 -1 -1 -1 -2 -2 -2 -2 171.8191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5186 171.8423 171.9742 178.5045 181.0999 178.6798 181.7969 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 8 2 2 3 3 1 1 16 16 11 11 9 9 21 21 6 6 9 9 4 12 2 14 4 4 18 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 11 11 13 13 16 16 16 16 2 2 7 7 7 7 13 13 11 11 16 16 7 7 7 7 19 19 19 19 15 15 15 15 19 19 19 19 13 13 6 10 6 10 14 15 12 15 17 18 8 10 8 10 17 20 17 20 13 13 11 11 20 21 20 21 69.3629 -39.1111 147.3551 -72.2761 40.1892 -179.442 -139.3069 -15.1263 -57.5575 46.1721 104.7181 -130.2498 -152.3199 77.3856 -25.2745 -155.5691 -22.1724 106.6292 98.6873 -132.511 -59.7353 47.1768 13.2103 156.9362 -149.5405 -29.4125 78.4884 -161.3836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00051 0.00065 0.00110 0.00151 0.00211 0.00250 0.00331 0.00416 0.00493 0.00763 0.00847 0.00977 0.01022 0.01096 0.01253 0.01520 0.01544 0.01791 0.01817 0.01899 0.01985 0.02039 0.02087 0.02257 0.02349 0.02468 0.02642 0.02712 0.02884 0.03684 0.04345 0.05825 0.06680 0.06932 0.07294 0.07716 0.08411 0.10212 0.11945 0.12740 0.19907 0.27776 0.41311 0.43912 0.45230 0.46070 0.47049 0.48230 0.49248 0.49712 0.50033 0.54060 0.54148 0.54173 0.54188 0.54555 Angle between quadratic step and forces= 74.18 degrees. 1 2 3 0.00156227 0.00000619 0.00000000 0.00000360 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84672 1.83989 3.14877 3.50511 1.84040 3.66382 1.85810 1.81699 3.25143 3.31843 1.89062 1.81790 1.83467 3.38981 1.81481 1.85866 1.87143 1.81748 3.20830 1.81696 1.86441 1.81615 1.81269 1.81342 2.69887 2.85261 1.85629 1.91737 2.06729 2.00308 2.10053 1.85917 1.81214 1.81001 1.73886 2.39049 1.68308 1.87453 2.79030 1.96351 2.06475 1.86033 2.11098 1.87571 1.85265 2.99881 2.95866 2.99921 3.00152 3.11549 3.16079 3.11855 3.17296 1.21061 -0.68262 2.57183 -1.26146 0.70143 -3.13185 -2.43136 -0.26400 -1.00457 0.80586 1.82768 -2.27329 -2.65848 1.35063 -0.44112 -2.71519 -0.38698 1.86103 1.72242 -2.31275 -1.04258 0.82339 0.23056 2.73905 -2.60997 -0.51335 1.36988 -2.81668 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00002 -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 -0.00001 -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 0.00001 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 -0.00009 0.00002 0.00046 0.00130 -0.00005 0.00098 -0.00008 -0.00001 0.00016 0.00053 -0.00005 0.00000 0.00004 -0.00022 -0.00001 0.00005 -0.00005 0.00000 0.00021 -0.00001 -0.00003 0.00004 -0.00091 0.00009 0.00047 0.00040 0.00003 -0.00027 -0.00004 -0.00076 0.00187 -0.00012 0.00008 -0.00140 -0.00037 0.00109 -0.00010 0.00004 0.00002 0.00125 0.00019 -0.00004 0.00055 0.00083 0.00003 -0.00044 -0.00019 0.00005 -0.00018 -0.00006 0.00053 0.00033 0.00022 0.00014 0.00035 0.00151 0.00360 0.00173 0.00382 -0.00134 -0.00046 0.01408 0.01327 -0.01443 -0.01313 -0.00066 -0.00170 -0.00098 -0.00202 -0.00011 0.00108 -0.00040 0.00080 0.00012 -0.00027 -0.00103 0.00025 -0.00082 0.00032 -0.00222 -0.00108 -0.00009 0.00002 0.00046 0.00130 -0.00005 0.00098 -0.00008 -0.00001 0.00016 0.00053 -0.00005 0.00000 0.00004 -0.00022 -0.00001 0.00005 -0.00005 0.00000 0.00021 -0.00001 -0.00003 0.00004 -0.00091 0.00009 0.00047 0.00040 0.00003 -0.00027 -0.00004 -0.00076 0.00187 -0.00012 0.00007 -0.00141 -0.00037 0.00109 -0.00010 0.00004 0.00001 0.00125 0.00019 -0.00004 0.00055 0.00083 0.00003 -0.00044 -0.00019 0.00005 -0.00018 -0.00006 0.00053 0.00033 0.00023 0.00014 0.00035 0.00151 0.00360 0.00173 0.00381 -0.00133 -0.00046 0.01408 0.01327 -0.01443 -0.01313 -0.00066 -0.00170 -0.00098 -0.00202 -0.00011 0.00108 -0.00040 0.00080 0.00012 -0.00026 -0.00103 0.00025 -0.00081 0.00032 -0.00222 -0.00108 1.84663 1.83991 3.14923 3.50641 1.84035 3.66480 1.85803 1.81699 3.25159 3.31896 1.89057 1.81790 1.83471 3.38959 1.81480 1.85871 1.87138 1.81748 3.20851 1.81696 1.86438 1.81619 1.81179 1.81350 2.69934 2.85300 1.85633 1.91711 2.06724 2.00233 2.10240 1.85905 1.81221 1.80860 1.73849 2.39158 1.68298 1.87457 2.79031 1.96476 2.06494 1.86029 2.11153 1.87654 1.85267 2.99837 2.95847 2.99926 3.00134 3.11543 3.16132 3.11888 3.17318 1.21075 -0.68227 2.57334 -1.25786 0.70316 -3.12804 -2.43270 -0.26447 -0.99049 0.81912 1.81324 -2.28641 -2.65915 1.34893 -0.44211 -2.71722 -0.38709 1.86211 1.72202 -2.31196 -1.04245 0.82313 0.22954 2.73930 -2.61079 -0.51302 1.36766 -2.81776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.004973 0.001563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.823327e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3687049875 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) -0.0176022367 0.000000 0.977242 0.000000 0.973627 1.537915 0.000000 3.074666 3.025505 2.581036 0.000000 4.467917 5.138414 4.297086 4.002548 0.000000 3.736356 4.345245 3.718567 3.535276 0.983266 0.000000 2.656165 3.017085 2.998883 3.077045 2.732674 1.756036 0.000000 1.666257 2.124037 2.122234 2.908090 3.254656 2.357263 1.000473 0.000000 5.173255 5.739775 4.997100 4.230823 0.961511 1.556869 3.159136 3.850690 0.000000 3.136970 3.392787 3.690746 3.907166 3.358869 2.390876 0.961991 1.572834 3.712154 0.000000 3.362777 3.135653 3.128354 0.973895 4.246223 3.653097 2.913499 2.921819 4.347569 3.591361 0.000000 3.133769 3.063634 3.082154 1.530695 3.561781 2.857915 2.020430 2.245002 3.674898 2.680218 0.970867 0.000000 2.769673 1.854825 3.056958 3.062356 6.091156 5.262867 3.785669 3.251258 6.458048 4.045003 2.738302 2.980439 0.000000 3.585132 2.639448 3.777714 3.634024 6.972176 6.171611 4.730244 4.203988 7.307546 4.982069 3.315728 3.737142 0.960357 0.000000 2.907219 2.194672 2.988625 2.234744 5.510219 4.738444 3.425447 3.061056 5.782147 3.828833 1.793811 2.177833 0.983562 1.566748 0.000000 2.850404 3.192317 1.923228 1.938808 4.106742 3.873941 3.820087 3.324707 4.634461 4.730023 2.885697 3.166294 4.031092 4.574297 3.552321 0.000000 3.293385 3.840796 2.427206 2.491844 3.487117 3.462535 3.845618 3.483205 4.054023 4.786630 3.407956 3.495673 4.846227 5.468147 4.332807 0.990319 0.000000 3.561425 3.794205 2.603467 2.540097 4.956361 4.799881 4.767711 4.242387 5.446442 5.668384 3.489326 3.946670 4.478612 4.856663 4.037111 0.961767 1.565117 0.000000 4.370577 5.104636 3.692990 3.769829 2.700731 3.130845 4.223381 4.123121 3.286373 5.110381 4.542095 4.364137 6.253996 6.973970 5.709194 2.681578 1.697760 3.165786 0.000000 4.674304 5.503528 4.046726 4.592524 3.135628 3.605983 4.722250 4.546329 3.828121 5.542246 5.372017 5.144870 6.842953 7.579006 6.394821 3.296277 2.342204 3.710957 0.961496 0.000000 4.297908 5.038670 3.790352 3.706749 1.720584 2.253123 3.586754 3.683210 2.336877 4.425248 4.315890 3.951207 6.145267 6.938622 5.570398 3.079642 2.204877 3.756169 0.986603 1.557415 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1335,.1893,-1.6553;2.0415,.2048,-1.2945;.6933,.9409,-1.2203;.6255,.6443,1.3428;-2.5941,-1.4377,.1941;-1.6655,-1.6741,-.0262;.0499,-1.8572,-.3541;.4427,-1.1478,-.9402;-2.7827,-1.8446,1.0446;.3975,-2.6966,-.6701;1.1459,-.0998,1.695;.7561,-.8789,1.2665;3.3205,.0092,.0345;4.1095,.4743,.3233;2.6923,-.0025,.7912;-.2276,1.9185,.1563;-1.1999,1.7559,.0615;-.123,2.8561,.3429;-2.81,1.2393,-.0906;-3.3121,1.4151,-.8915;-2.8196,.2602,.03; 1.6476279 0.8179698 0.7045822 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= 2.89D-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 -535.322290872253 -535.322290872 1 5.336109534300e+02 -2.035132467091e+03 5.818481200382e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.09D+01 1.17D+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= 1.81D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.31D-02 1.50D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.32D-05 8.88D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.58D-08 2.07D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.24D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.73D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.525 0.650 62.036 -0.352 -1.020 55.040 74.074 0.638 73.372 -0.256 -0.976 66.676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1673.100S Mon Apr 24 12:48:09 2023 -19.14030 -19.13900 -19.13460 -19.13294 -19.11931 -19.11424 -19.11409 -1.03737 -1.03002 -1.02519 -1.01241 -1.01192 -1.00278 -0.99499 -0.55880 -0.55320 -0.54784 -0.54407 -0.53985 -0.52390 -0.51993 -0.44459 -0.44252 -0.40626 -0.40190 -0.39197 -0.38496 -0.36510 -0.33945 -0.33775 -0.33247 -0.32831 -0.31909 -0.31236 -0.30800 -0.00462 0.02592 0.02985 0.04938 0.05542 0.08245 0.09547 0.11388 0.11579 0.11895 0.12723 0.14202 0.14272 0.14733 0.16896 0.17539 0.17998 0.18899 0.19072 0.19297 0.20695 0.21888 0.22595 0.22711 0.23227 0.24280 0.24462 0.24986 0.25308 0.26827 0.28053 0.28182 0.28404 0.29372 0.30879 0.32350 0.33702 0.35188 0.38766 0.41704 0.43412 0.48109 0.49190 0.50037 0.50167 0.53212 0.54902 0.55263 0.56220 0.56656 0.58212 0.59116 0.61194 0.61892 0.63300 0.63765 0.90994 0.93107 0.93815 0.95708 0.97410 0.98317 0.99159 1.00888 1.01139 1.01763 1.02444 1.03102 1.04599 1.05430 1.05934 1.06519 1.08331 1.08971 1.09451 1.11975 1.13580 1.19822 1.23009 1.23942 1.25897 1.27336 1.28144 1.29644 1.31491 1.32692 1.32978 1.36560 1.36784 1.38815 1.39451 1.40802 1.43768 1.43836 1.45771 1.47909 1.49002 1.54968 1.56880 1.58446 1.59789 1.60300 1.63287 1.67657 1.68384 1.69810 1.73606 1.75763 1.78092 1.79603 1.82083 1.83928 2.00994 2.01534 2.01999 2.03217 2.03834 2.15458 2.19427 2.24676 2.28441 2.29314 2.30797 2.32835 2.36397 2.42742 2.46537 2.48241 2.48834 2.49805 2.51650 2.63839 2.66347 2.66698 2.68972 2.70155 2.73828 2.76121 2.78079 2.81596 3.07343 3.08254 3.09221 3.10191 3.11187 3.11509 3.12160 3.13594 3.14300 3.15724 3.16756 3.16969 3.19214 3.22213 3.28813 3.29315 3.30892 3.31518 3.32575 3.33876 3.37043 3.65720 3.68066 3.69667 3.70867 3.72574 3.73348 3.78394 3.87480 3.88975 3.89817 3.91318 3.92434 3.92783 3.93518 4.96259 4.97564 4.97944 4.99489 5.01919 5.04171 5.05591 5.35159 5.37042 5.38272 5.40926 5.42316 5.44923 5.47438 5.63217 5.64805 5.65139 5.65711 5.66442 5.67847 5.69415 49.85934 49.86215 49.88270 49.90757 49.91200 49.91915 49.97475 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 -0.616276 0.345428 0.325727 0.343216 -0.671235 0.406592 -0.737441 0.390427 0.267542 0.290649 -0.603572 0.308979 -0.662177 0.283347 0.353838 -0.760890 0.437327 0.293977 -0.681043 0.270539 0.415044 -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 0.054879 0.002899 -0.056365 0.048624 -0.024993 -0.029585 0.004540 0.00000 -2.90058412e-01 2.48714558e-01 9.69736310e-02 6.75252724e+01 6.49503141e-01 6.20361920e+01 -3.51929335e-01 -1.02026611e+00 5.50399464e+01 -1.0605 -0.0006 -0.0002 0.0004 4.3763 4.5633 33.1631 42.9072 52.7297 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 33.1545 42.9012 52.7296 78.9330 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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:-.1368,.6496,-1.9306;.3556,-.0375,-2.4208;.5101,.9913,-1.2882;1.2964,-.8537,.3365;-2.0879,.3822,2.0799;-2.0384,-.0646,1.2054;-1.7023,-.8035,-.3517;-1.2092,-.218,-.9959;-2.1451,-.3164,2.7381;-2.4072,-1.2268,-.8512;1.01,-1.7584,.1175;.0407,-1.7045,.1303;1.2066,-1.6744,-2.6125;2.0014,-2.0069,-3.0368;1.2807,-1.8732,-1.6521;1.5596,1.0671,.3217;1.0309,1.5275,1.0211;2.4576,1.4048,.3894;-.0491,2.151,2.1731;-.4159,3.0348,2.0797;-.8203,1.5373,2.2188; 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:-.1368,.6496,-1.9306;.3556,-.0375,-2.4208;.5101,.9913,-1.2882;1.2964,-.8537,.3365;-2.0879,.3822,2.0799;-2.0384,-.0646,1.2054;-1.7023,-.8035,-.3517;-1.2092,-.218,-.9959;-2.1451,-.3164,2.7381;-2.4072,-1.2268,-.8512;1.01,-1.7584,.1175;.0407,-1.7045,.1303;1.2066,-1.6744,-2.6125;2.0014,-2.0069,-3.0368;1.2807,-1.8732,-1.6521;1.5596,1.0671,.3217;1.0309,1.5275,1.0211;2.4576,1.4048,.3894;-.0491,2.151,2.1731;-.4159,3.0348,2.0797;-.8203,1.5373,2.2188; 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/ CONF69 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3687049875 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) -0.0176022367 0.000000 0.977242 0.000000 0.973627 1.537915 0.000000 3.074666 3.025505 2.581036 0.000000 4.467917 5.138414 4.297086 4.002548 0.000000 3.736356 4.345245 3.718567 3.535276 0.983266 0.000000 2.656165 3.017085 2.998883 3.077045 2.732674 1.756036 0.000000 1.666257 2.124037 2.122234 2.908090 3.254656 2.357263 1.000473 0.000000 5.173255 5.739775 4.997100 4.230823 0.961511 1.556869 3.159136 3.850690 0.000000 3.136970 3.392787 3.690746 3.907166 3.358869 2.390876 0.961991 1.572834 3.712154 0.000000 3.362777 3.135653 3.128354 0.973895 4.246223 3.653097 2.913499 2.921819 4.347569 3.591361 0.000000 3.133769 3.063634 3.082154 1.530695 3.561781 2.857915 2.020430 2.245002 3.674898 2.680218 0.970867 0.000000 2.769673 1.854825 3.056958 3.062356 6.091156 5.262867 3.785669 3.251258 6.458048 4.045003 2.738302 2.980439 0.000000 3.585132 2.639448 3.777714 3.634024 6.972176 6.171611 4.730244 4.203988 7.307546 4.982069 3.315728 3.737142 0.960357 0.000000 2.907219 2.194672 2.988625 2.234744 5.510219 4.738444 3.425447 3.061056 5.782147 3.828833 1.793811 2.177833 0.983562 1.566748 0.000000 2.850404 3.192317 1.923228 1.938808 4.106742 3.873941 3.820087 3.324707 4.634461 4.730023 2.885697 3.166294 4.031092 4.574297 3.552321 0.000000 3.293385 3.840796 2.427206 2.491844 3.487117 3.462535 3.845618 3.483205 4.054023 4.786630 3.407956 3.495673 4.846227 5.468147 4.332807 0.990319 0.000000 3.561425 3.794205 2.603467 2.540097 4.956361 4.799881 4.767711 4.242387 5.446442 5.668384 3.489326 3.946670 4.478612 4.856663 4.037111 0.961767 1.565117 0.000000 4.370577 5.104636 3.692990 3.769829 2.700731 3.130845 4.223381 4.123121 3.286373 5.110381 4.542095 4.364137 6.253996 6.973970 5.709194 2.681578 1.697760 3.165786 0.000000 4.674304 5.503528 4.046726 4.592524 3.135628 3.605983 4.722250 4.546329 3.828121 5.542246 5.372017 5.144870 6.842953 7.579006 6.394821 3.296277 2.342204 3.710957 0.961496 0.000000 4.297908 5.038670 3.790352 3.706749 1.720584 2.253123 3.586754 3.683210 2.336877 4.425248 4.315890 3.951207 6.145267 6.938622 5.570398 3.079642 2.204877 3.756169 0.986603 1.557415 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1335,.1893,-1.6553;2.0415,.2048,-1.2945;.6933,.9409,-1.2203;.6255,.6443,1.3428;-2.5941,-1.4377,.1941;-1.6655,-1.6741,-.0262;.0499,-1.8572,-.3541;.4427,-1.1478,-.9402;-2.7827,-1.8446,1.0446;.3975,-2.6966,-.6701;1.1459,-.0998,1.695;.7561,-.8789,1.2665;3.3205,.0092,.0345;4.1095,.4743,.3233;2.6923,-.0025,.7912;-.2276,1.9185,.1563;-1.1999,1.7559,.0615;-.123,2.8561,.3429;-2.81,1.2393,-.0906;-3.3121,1.4151,-.8915;-2.8196,.2602,.03; 1.6476279 0.8179698 0.7045822 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= 2.89D-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 -535.322290872253 -535.322290872 1 5.336109609609e+02 -2.035132469384e+03 5.818481147999e+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. PT28.100S Mon Apr 24 12:48:13 2023 -19.14030 -19.13900 -19.13460 -19.13294 -19.11931 -19.11424 -19.11409 -1.03737 -1.03002 -1.02519 -1.01241 -1.01192 -1.00278 -0.99499 -0.55880 -0.55320 -0.54784 -0.54407 -0.53985 -0.52390 -0.51993 -0.44459 -0.44252 -0.40626 -0.40190 -0.39197 -0.38496 -0.36510 -0.33945 -0.33775 -0.33247 -0.32831 -0.31909 -0.31236 -0.30800 -0.00462 0.02592 0.02985 0.04938 0.05542 0.08245 0.09547 0.11388 0.11579 0.11895 0.12723 0.14202 0.14272 0.14733 0.16896 0.17539 0.17998 0.18899 0.19072 0.19297 0.20695 0.21888 0.22595 0.22711 0.23227 0.24280 0.24462 0.24986 0.25308 0.26827 0.28053 0.28182 0.28404 0.29372 0.30879 0.32350 0.33702 0.35188 0.38766 0.41704 0.43412 0.48109 0.49190 0.50037 0.50167 0.53212 0.54902 0.55263 0.56220 0.56656 0.58212 0.59116 0.61194 0.61892 0.63300 0.63765 0.90994 0.93107 0.93815 0.95708 0.97410 0.98317 0.99159 1.00888 1.01139 1.01763 1.02444 1.03102 1.04599 1.05430 1.05934 1.06519 1.08331 1.08971 1.09451 1.11975 1.13580 1.19822 1.23009 1.23942 1.25897 1.27336 1.28144 1.29644 1.31491 1.32692 1.32978 1.36560 1.36784 1.38815 1.39451 1.40802 1.43768 1.43836 1.45771 1.47909 1.49002 1.54968 1.56880 1.58446 1.59789 1.60300 1.63287 1.67657 1.68384 1.69810 1.73606 1.75763 1.78092 1.79603 1.82083 1.83928 2.00994 2.01534 2.01999 2.03217 2.03834 2.15458 2.19427 2.24676 2.28441 2.29314 2.30797 2.32835 2.36397 2.42742 2.46537 2.48241 2.48834 2.49805 2.51650 2.63839 2.66347 2.66698 2.68972 2.70155 2.73828 2.76121 2.78079 2.81596 3.07343 3.08254 3.09221 3.10191 3.11187 3.11509 3.12160 3.13594 3.14300 3.15724 3.16756 3.16969 3.19214 3.22213 3.28813 3.29315 3.30892 3.31518 3.32575 3.33876 3.37043 3.65720 3.68066 3.69667 3.70867 3.72574 3.73348 3.78394 3.87480 3.88975 3.89817 3.91318 3.92434 3.92783 3.93518 4.96259 4.97564 4.97944 4.99489 5.01919 5.04171 5.05591 5.35159 5.37042 5.38272 5.40926 5.42316 5.44923 5.47438 5.63217 5.64805 5.65139 5.65711 5.66442 5.67847 5.69415 49.85934 49.86215 49.88270 49.90757 49.91200 49.91915 49.97475 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 -0.616277 0.345428 0.325727 0.343216 -0.671235 0.406592 -0.737441 0.390427 0.267542 0.290649 -0.603572 0.308980 -0.662177 0.283347 0.353838 -0.760890 0.437328 0.293977 -0.681043 0.270539 0.415044 0.00000 -0.7373 0.6322 0.2465 1.0020 -43.1421 -33.7058 -53.8606 2.7646 2.1374 -1.4718 0.4274 9.8637 -10.2911 2.7646 2.1374 -1.4718 21.8645 2.2838 -0.6673 2.3515 18.6945 3.6239 -17.7619 -3.3895 1.1880 19.5456 -1016.7311 -347.5017 -343.8188 60.1847 65.2891 -7.6895 13.4719 -4.4144 -1.3445 -282.1264 -226.9606 -114.7377 -45.9453 -8.0747 2.9945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222909 RMSD=3.738e-09 Dipole=0.1421278,0.2167326,0.2970241 Quadrupole=4.8208158,-0.3985349,-4.4222809,4.6206968,-3.874378,2.5135071 PG=C01 [X(H14O7)] 0 -0.1368272042 0.649647238 -1.9305626358 0 0.3556081138 -0.0375172651 -2.4207813555 0 0.5101233461 0.9913179122 -1.2881717977 0 1.2963670381 -0.8536913518 0.3364838996 0 -2.0879295319 0.3821767955 2.0799158789 0 -2.0383685135 -0.0645946865 1.2054149851 0 -1.7023092411 -0.803539062 -0.3517258202 0 -1.209175892 -0.2179950676 -0.995856134 0 -2.1450901991 -0.3164452932 2.7380675792 0 -2.4071721175 -1.2267959397 -0.851174949 0 1.0099937403 -1.7583962738 0.1174607979 0 0.0407096128 -1.704475904 0.1302854176 0 1.2066197936 -1.6744065809 -2.61248111 0 2.0013877622 -2.0069352678 -3.0368089029 0 1.2807329738 -1.8732263145 -1.6520790642 0 1.5596404094 1.0671013886 0.3216652698 0 1.0308909398 1.5275145519 1.0210757902 0 2.4576179363 1.4048009989 0.3894262215 0 -0.0491410253 2.1509613303 2.1731324357 0 -0.4159197736 3.0348262404 2.0796929616 0 -0.8202983636 1.5372695137 2.218775611 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:-.1368,.6496,-1.9306;.3556,-.0375,-2.4208;.5101,.9913,-1.2882;1.2964,-.8537,.3365;-2.0879,.3822,2.0799;-2.0384,-.0646,1.2054;-1.7023,-.8035,-.3517;-1.2092,-.218,-.9959;-2.1451,-.3164,2.7381;-2.4072,-1.2268,-.8512;1.01,-1.7584,.1175;.0407,-1.7045,.1303;1.2066,-1.6744,-2.6125;2.0014,-2.0069,-3.0368;1.2807,-1.8732,-1.6521;1.5596,1.0671,.3217;1.0309,1.5275,1.0211;2.4576,1.4048,.3894;-.0491,2.151,2.1731;-.4159,3.0348,2.0797;-.8203,1.5373,2.2188; 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/ CONF69 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3687049875 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) -0.0176022367 0.000000 0.977242 0.000000 0.973627 1.537915 0.000000 3.074666 3.025505 2.581036 0.000000 4.467917 5.138414 4.297086 4.002548 0.000000 3.736356 4.345245 3.718567 3.535276 0.983266 0.000000 2.656165 3.017085 2.998883 3.077045 2.732674 1.756036 0.000000 1.666257 2.124037 2.122234 2.908090 3.254656 2.357263 1.000473 0.000000 5.173255 5.739775 4.997100 4.230823 0.961511 1.556869 3.159136 3.850690 0.000000 3.136970 3.392787 3.690746 3.907166 3.358869 2.390876 0.961991 1.572834 3.712154 0.000000 3.362777 3.135653 3.128354 0.973895 4.246223 3.653097 2.913499 2.921819 4.347569 3.591361 0.000000 3.133769 3.063634 3.082154 1.530695 3.561781 2.857915 2.020430 2.245002 3.674898 2.680218 0.970867 0.000000 2.769673 1.854825 3.056958 3.062356 6.091156 5.262867 3.785669 3.251258 6.458048 4.045003 2.738302 2.980439 0.000000 3.585132 2.639448 3.777714 3.634024 6.972176 6.171611 4.730244 4.203988 7.307546 4.982069 3.315728 3.737142 0.960357 0.000000 2.907219 2.194672 2.988625 2.234744 5.510219 4.738444 3.425447 3.061056 5.782147 3.828833 1.793811 2.177833 0.983562 1.566748 0.000000 2.850404 3.192317 1.923228 1.938808 4.106742 3.873941 3.820087 3.324707 4.634461 4.730023 2.885697 3.166294 4.031092 4.574297 3.552321 0.000000 3.293385 3.840796 2.427206 2.491844 3.487117 3.462535 3.845618 3.483205 4.054023 4.786630 3.407956 3.495673 4.846227 5.468147 4.332807 0.990319 0.000000 3.561425 3.794205 2.603467 2.540097 4.956361 4.799881 4.767711 4.242387 5.446442 5.668384 3.489326 3.946670 4.478612 4.856663 4.037111 0.961767 1.565117 0.000000 4.370577 5.104636 3.692990 3.769829 2.700731 3.130845 4.223381 4.123121 3.286373 5.110381 4.542095 4.364137 6.253996 6.973970 5.709194 2.681578 1.697760 3.165786 0.000000 4.674304 5.503528 4.046726 4.592524 3.135628 3.605983 4.722250 4.546329 3.828121 5.542246 5.372017 5.144870 6.842953 7.579006 6.394821 3.296277 2.342204 3.710957 0.961496 0.000000 4.297908 5.038670 3.790352 3.706749 1.720584 2.253123 3.586754 3.683210 2.336877 4.425248 4.315890 3.951207 6.145267 6.938622 5.570398 3.079642 2.204877 3.756169 0.986603 1.557415 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1335,.1893,-1.6553;2.0415,.2048,-1.2945;.6933,.9409,-1.2203;.6255,.6443,1.3428;-2.5941,-1.4377,.1941;-1.6655,-1.6741,-.0262;.0499,-1.8572,-.3541;.4427,-1.1478,-.9402;-2.7827,-1.8446,1.0446;.3975,-2.6966,-.6701;1.1459,-.0998,1.695;.7561,-.8789,1.2665;3.3205,.0092,.0345;4.1095,.4743,.3233;2.6923,-.0025,.7912;-.2276,1.9185,.1563;-1.1999,1.7559,.0615;-.123,2.8561,.3429;-2.81,1.2393,-.0906;-3.3121,1.4151,-.8915;-2.8196,.2602,.03; 1.6476279 0.8179698 0.7045822 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= 2.89D-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 -535.322290872253 -535.322290872 1 5.336109609609e+02 -2.035132469384e+03 5.818481147999e+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 7.4208 167.08 0.0472 0.000 35 36 0.69223 -535.049581228 2 Singlet-A 7.5749 163.68 0.0236 0.000 33 36 0.19352 34 36 0.65864 34 38 -0.12055 3 Singlet-A 7.7370 160.25 0.0299 0.000 33 36 0.63290 33 38 -0.17362 34 36 -0.15906 34 38 0.14137 4 Singlet-A 7.8331 158.28 0.0345 0.000 31 37 -0.11342 32 36 0.66185 32 38 0.14122 5 Singlet-A 7.9115 156.71 0.0371 0.000 31 36 0.65350 31 38 0.12094 32 37 -0.14693 6 Singlet-A 8.0823 153.40 0.0672 0.000 29 36 0.40203 29 37 -0.17449 30 36 0.50936 7 Singlet-A 8.1075 152.93 0.0920 0.000 29 36 0.50580 30 36 -0.39753 30 37 -0.17059 8 Singlet-A 8.2892 149.57 0.0230 0.000 33 36 -0.18869 33 38 -0.22716 33 39 -0.18635 34 36 0.16796 34 38 0.40415 34 39 0.24885 35 37 -0.10317 35 38 -0.26755 35 39 -0.11318 9 Singlet-A 8.3227 148.97 0.0042 0.000 34 37 0.12868 35 37 0.67852 10 Singlet-A 8.4532 146.67 0.0240 0.000 34 37 0.30737 34 38 0.19461 35 38 0.55985 11 Singlet-A 8.4779 146.24 0.0274 0.000 30 36 0.13401 33 37 0.23241 34 37 0.53179 34 38 -0.23229 35 38 -0.26153 12 Singlet-A 8.6614 143.14 0.0077 0.000 33 37 0.20116 33 38 0.51348 33 39 0.11503 34 38 0.37714 13 Singlet-A 8.7145 142.27 0.0025 0.000 33 37 0.60305 33 38 -0.20581 34 37 -0.27047 14 Singlet-A 8.7597 141.54 0.0008 0.000 28 36 -0.18875 31 36 0.20597 31 37 -0.11614 31 38 -0.11746 32 37 0.54775 32 38 -0.14195 32 40 0.18292 15 Singlet-A 8.8178 140.61 0.0049 0.000 28 36 0.19476 31 37 -0.11635 31 40 -0.17180 32 36 -0.15596 32 37 0.20779 32 38 0.48601 32 39 -0.20223 32 40 -0.11853 16 Singlet-A 8.8230 140.52 0.0033 0.000 28 36 0.24110 29 36 0.10718 29 37 0.14001 30 37 0.11667 31 37 0.50971 31 40 0.11542 32 36 0.14320 32 37 0.19768 17 Singlet-A 8.9234 138.94 0.0109 0.000 29 36 0.14785 29 37 -0.17727 29 38 0.10526 30 36 -0.13042 30 37 0.36561 30 38 -0.15572 31 38 0.16350 34 39 -0.12088 35 39 0.35745 18 Singlet-A 8.9424 138.65 0.0032 0.000 28 36 0.51747 29 36 -0.10115 29 37 -0.27461 31 37 -0.14912 32 38 -0.12967 32 40 0.12887 35 39 -0.10398 19 Singlet-A 8.9877 137.95 0.0065 0.000 29 36 -0.10675 29 37 -0.10954 30 37 -0.36994 31 37 0.11784 32 37 0.10560 32 38 0.10529 35 39 0.49610 20 Singlet-A 9.0137 137.55 0.0142 0.000 28 36 0.21084 29 37 0.41796 30 37 0.12622 31 37 -0.19006 31 38 -0.20469 32 37 -0.17909 32 38 -0.10083 35 39 0.26628 PT1653.500S Mon Apr 24 12:51:40 2023 -19.14030 -19.13900 -19.13460 -19.13294 -19.11931 -19.11424 -19.11409 -1.03737 -1.03002 -1.02519 -1.01241 -1.01192 -1.00278 -0.99499 -0.55880 -0.55320 -0.54784 -0.54407 -0.53985 -0.52390 -0.51993 -0.44459 -0.44252 -0.40626 -0.40190 -0.39197 -0.38496 -0.36510 -0.33945 -0.33775 -0.33247 -0.32831 -0.31909 -0.31236 -0.30800 -0.00462 0.02592 0.02985 0.04938 0.05542 0.08245 0.09547 0.11388 0.11579 0.11895 0.12723 0.14202 0.14272 0.14733 0.16896 0.17539 0.17998 0.18899 0.19072 0.19297 0.20695 0.21888 0.22595 0.22711 0.23227 0.24280 0.24462 0.24986 0.25308 0.26827 0.28053 0.28182 0.28404 0.29372 0.30879 0.32350 0.33702 0.35188 0.38766 0.41704 0.43412 0.48109 0.49190 0.50037 0.50167 0.53212 0.54902 0.55263 0.56220 0.56656 0.58212 0.59116 0.61194 0.61892 0.63300 0.63765 0.90994 0.93107 0.93815 0.95708 0.97410 0.98317 0.99159 1.00888 1.01139 1.01763 1.02444 1.03102 1.04599 1.05430 1.05934 1.06519 1.08331 1.08971 1.09451 1.11975 1.13580 1.19822 1.23009 1.23942 1.25897 1.27336 1.28144 1.29644 1.31491 1.32692 1.32978 1.36560 1.36784 1.38815 1.39451 1.40802 1.43768 1.43836 1.45771 1.47909 1.49002 1.54968 1.56880 1.58446 1.59789 1.60300 1.63287 1.67657 1.68384 1.69810 1.73606 1.75763 1.78092 1.79603 1.82083 1.83928 2.00994 2.01534 2.01999 2.03217 2.03834 2.15458 2.19427 2.24676 2.28441 2.29314 2.30797 2.32835 2.36397 2.42742 2.46537 2.48241 2.48834 2.49805 2.51650 2.63839 2.66347 2.66698 2.68972 2.70155 2.73828 2.76121 2.78079 2.81596 3.07343 3.08254 3.09221 3.10191 3.11187 3.11509 3.12160 3.13594 3.14300 3.15724 3.16756 3.16969 3.19214 3.22213 3.28813 3.29315 3.30892 3.31518 3.32575 3.33876 3.37043 3.65720 3.68066 3.69667 3.70867 3.72574 3.73348 3.78394 3.87480 3.88975 3.89817 3.91318 3.92434 3.92783 3.93518 4.96259 4.97564 4.97944 4.99489 5.01919 5.04171 5.05591 5.35159 5.37042 5.38272 5.40926 5.42316 5.44923 5.47438 5.63217 5.64805 5.65139 5.65711 5.66442 5.67847 5.69415 49.85934 49.86215 49.88270 49.90757 49.91200 49.91915 49.97475 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 -0.616277 0.345428 0.325727 0.343216 -0.671235 0.406592 -0.737441 0.390427 0.267542 0.290649 -0.603572 0.308980 -0.662177 0.283347 0.353838 -0.760890 0.437328 0.293977 -0.681043 0.270539 0.415044 0.00000 -0.7373 0.6322 0.2465 1.0020 -43.1421 -33.7058 -53.8606 2.7646 2.1374 -1.4718 0.4274 9.8637 -10.2911 2.7646 2.1374 -1.4718 21.8645 2.2838 -0.6673 2.3515 18.6945 3.6239 -17.7619 -3.3895 1.1880 19.5456 -1016.7311 -347.5017 -343.8188 60.1847 65.2891 -7.6895 13.4719 -4.4144 -1.3445 -282.1264 -226.9606 -114.7377 -45.9453 -8.0747 2.9945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222909 RMSD=3.738e-09 PG=C01 [X(H14O7)] 0 -0.1368272042 0.649647238 -1.9305626358 0 0.3556081138 -0.0375172651 -2.4207813555 0 0.5101233461 0.9913179122 -1.2881717977 0 1.2963670381 -0.8536913518 0.3364838996 0 -2.0879295319 0.3821767955 2.0799158789 0 -2.0383685135 -0.0645946865 1.2054149851 0 -1.7023092411 -0.803539062 -0.3517258202 0 -1.209175892 -0.2179950676 -0.995856134 0 -2.1450901991 -0.3164452932 2.7380675792 0 -2.4071721175 -1.2267959397 -0.851174949 0 1.0099937403 -1.7583962738 0.1174607979 0 0.0407096128 -1.704475904 0.1302854176 0 1.2066197936 -1.6744065809 -2.61248111 0 2.0013877622 -2.0069352678 -3.0368089029 0 1.2807329738 -1.8732263145 -1.6520790642 0 1.5596404094 1.0671013886 0.3216652698 0 1.0308909398 1.5275145519 1.0210757902 0 2.4576179363 1.4048009989 0.3894262215 0 -0.0491410253 2.1509613303 2.1731324357 0 -0.4159197736 3.0348262404 2.0796929616 0 -0.8202983636 1.5372695137 2.218775611 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:-.1368,.6496,-1.9306;.3556,-.0375,-2.4208;.5101,.9913,-1.2882;1.2964,-.8537,.3365;-2.0879,.3822,2.0799;-2.0384,-.0646,1.2054;-1.7023,-.8035,-.3517;-1.2092,-.218,-.9959;-2.1451,-.3164,2.7381;-2.4072,-1.2268,-.8512;1.01,-1.7584,.1175;.0407,-1.7045,.1303;1.2066,-1.6744,-2.6125;2.0014,-2.0069,-3.0368;1.2807,-1.8732,-1.6521;1.5596,1.0671,.3217;1.0309,1.5275,1.0211;2.4576,1.4048,.3894;-.0491,2.151,2.1731;-.4159,3.0348,2.0797;-.8203,1.5373,2.2188; 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/ CONF69 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 384.3687049875 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) -0.0176022367 0.000000 0.977242 0.000000 0.973627 1.537915 0.000000 3.074666 3.025505 2.581036 0.000000 4.467917 5.138414 4.297086 4.002548 0.000000 3.736356 4.345245 3.718567 3.535276 0.983266 0.000000 2.656165 3.017085 2.998883 3.077045 2.732674 1.756036 0.000000 1.666257 2.124037 2.122234 2.908090 3.254656 2.357263 1.000473 0.000000 5.173255 5.739775 4.997100 4.230823 0.961511 1.556869 3.159136 3.850690 0.000000 3.136970 3.392787 3.690746 3.907166 3.358869 2.390876 0.961991 1.572834 3.712154 0.000000 3.362777 3.135653 3.128354 0.973895 4.246223 3.653097 2.913499 2.921819 4.347569 3.591361 0.000000 3.133769 3.063634 3.082154 1.530695 3.561781 2.857915 2.020430 2.245002 3.674898 2.680218 0.970867 0.000000 2.769673 1.854825 3.056958 3.062356 6.091156 5.262867 3.785669 3.251258 6.458048 4.045003 2.738302 2.980439 0.000000 3.585132 2.639448 3.777714 3.634024 6.972176 6.171611 4.730244 4.203988 7.307546 4.982069 3.315728 3.737142 0.960357 0.000000 2.907219 2.194672 2.988625 2.234744 5.510219 4.738444 3.425447 3.061056 5.782147 3.828833 1.793811 2.177833 0.983562 1.566748 0.000000 2.850404 3.192317 1.923228 1.938808 4.106742 3.873941 3.820087 3.324707 4.634461 4.730023 2.885697 3.166294 4.031092 4.574297 3.552321 0.000000 3.293385 3.840796 2.427206 2.491844 3.487117 3.462535 3.845618 3.483205 4.054023 4.786630 3.407956 3.495673 4.846227 5.468147 4.332807 0.990319 0.000000 3.561425 3.794205 2.603467 2.540097 4.956361 4.799881 4.767711 4.242387 5.446442 5.668384 3.489326 3.946670 4.478612 4.856663 4.037111 0.961767 1.565117 0.000000 4.370577 5.104636 3.692990 3.769829 2.700731 3.130845 4.223381 4.123121 3.286373 5.110381 4.542095 4.364137 6.253996 6.973970 5.709194 2.681578 1.697760 3.165786 0.000000 4.674304 5.503528 4.046726 4.592524 3.135628 3.605983 4.722250 4.546329 3.828121 5.542246 5.372017 5.144870 6.842953 7.579006 6.394821 3.296277 2.342204 3.710957 0.961496 0.000000 4.297908 5.038670 3.790352 3.706749 1.720584 2.253123 3.586754 3.683210 2.336877 4.425248 4.315890 3.951207 6.145267 6.938622 5.570398 3.079642 2.204877 3.756169 0.986603 1.557415 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1335,.1893,-1.6553;2.0415,.2048,-1.2945;.6933,.9409,-1.2203;.6255,.6443,1.3428;-2.5941,-1.4377,.1941;-1.6655,-1.6741,-.0262;.0499,-1.8572,-.3541;.4427,-1.1478,-.9402;-2.7827,-1.8446,1.0446;.3975,-2.6966,-.6701;1.1459,-.0998,1.695;.7561,-.8789,1.2665;3.3205,.0092,.0345;4.1095,.4743,.3233;2.6923,-.0025,.7912;-.2276,1.9185,.1563;-1.1999,1.7559,.0615;-.123,2.8561,.3429;-2.81,1.2393,-.0906;-3.3121,1.4151,-.8915;-2.8196,.2602,.03; 1.6476279 0.8179698 0.7045822 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= 1.90D-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 -535.328012735859 -535.344092883284 -0.016080147426 -535.344198405654 -0.000105522369 -535.344258884021 -0.000060478367 -535.344273044958 -0.000014160938 -535.344273268566 -0.000000223608 -535.344273321022 -0.000000052456 -535.344273325251 -0.000000004229 -535.344273325302 -0.000000000051 -535.344273325338 -0.000000000036 -535.344273325 10 5.335505766324e+02 -2.035215805136e+03 5.819698524280e+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. PT553.700S Mon Apr 24 12:52:50 2023 -19.13839 -19.13709 -19.13376 -19.13217 -19.11808 -19.11360 -19.11320 -1.03503 -1.02748 -1.02290 -1.00987 -1.00964 -1.00044 -0.99253 -0.55621 -0.55053 -0.54541 -0.54192 -0.53723 -0.52154 -0.51783 -0.44355 -0.44159 -0.40554 -0.40107 -0.39181 -0.38479 -0.36505 -0.33836 -0.33668 -0.33201 -0.32806 -0.31839 -0.31207 -0.30764 -0.00493 0.02512 0.02928 0.04879 0.05445 0.08151 0.09515 0.11332 0.11526 0.11969 0.12727 0.14111 0.14173 0.14644 0.16758 0.17401 0.17809 0.18625 0.18754 0.19005 0.20392 0.21594 0.22336 0.22390 0.22991 0.23822 0.24280 0.24553 0.25033 0.26636 0.27692 0.27959 0.28155 0.29053 0.30210 0.31673 0.32976 0.34495 0.36925 0.40564 0.42021 0.45928 0.46398 0.47342 0.48334 0.50588 0.51368 0.51841 0.53018 0.53258 0.54002 0.55149 0.56189 0.57262 0.58318 0.58871 0.59679 0.60921 0.61929 0.63151 0.63473 0.67142 0.68978 0.71811 0.72799 0.74275 0.75094 0.77113 0.78147 0.79802 0.80406 0.81285 0.82306 0.82554 0.83882 0.84344 0.85557 0.86693 0.87533 0.87750 0.88529 0.90146 0.91950 0.92346 0.93966 0.94374 0.95439 0.96365 0.97567 0.98013 0.99849 1.00243 1.00997 1.02803 1.03576 1.04734 1.05732 1.06746 1.07634 1.08916 1.10183 1.11243 1.11548 1.12212 1.13550 1.14100 1.14785 1.15756 1.19392 1.19789 1.20898 1.21296 1.21758 1.23095 1.23662 1.26094 1.27241 1.28641 1.29780 1.30949 1.32659 1.33093 1.35857 1.37895 1.38509 1.40307 1.41589 1.43037 1.47473 1.47718 1.48951 1.51652 1.52380 1.53622 1.55135 1.55921 1.56241 1.58003 1.58900 1.61418 1.62325 1.67619 1.70999 1.73713 1.75549 1.79551 1.80617 1.86355 1.87232 1.94294 1.97001 1.97961 2.01255 2.04512 2.09410 2.12773 2.18499 2.19523 2.19926 2.23483 2.30758 2.67807 2.68204 2.70346 2.71639 2.72342 2.73481 2.76679 2.78873 2.82996 2.84736 2.86412 2.88632 2.92429 2.93269 3.09264 3.09786 3.12512 3.13211 3.15636 3.16558 3.18147 3.22172 3.23577 3.25220 3.27835 3.29581 3.31026 3.32513 3.34189 3.34543 3.36589 3.38742 3.40510 3.41075 3.41986 3.43255 3.43877 3.44891 3.46482 3.47753 3.48696 3.49911 3.50884 3.52542 3.54603 3.54665 3.57289 3.58687 3.59957 3.75855 3.78774 3.80218 3.81858 3.86735 3.89222 3.93987 3.99021 3.99835 4.02156 4.02402 4.05905 4.11430 4.12370 4.14733 4.14827 4.19657 4.20366 4.22766 4.25945 4.26904 4.28934 4.31472 4.33854 4.34947 4.36714 4.38136 4.42215 4.62036 4.62947 4.63927 4.64198 4.64799 4.69638 4.73506 4.81595 4.82381 4.83182 4.84655 4.86992 4.88229 4.89326 5.02866 5.04719 5.07513 5.08540 5.09902 5.11020 5.11990 5.14814 5.15495 5.16679 5.18984 5.19604 5.23429 5.24316 5.24709 5.26359 5.27878 5.28441 5.29626 5.31421 5.32169 5.33243 5.34346 5.38740 5.38797 5.39305 5.39840 5.41204 5.44202 5.45568 5.46575 5.47768 5.48180 5.50075 5.50495 5.52148 5.56215 5.57410 5.57773 5.58388 5.58855 5.60049 5.60762 5.61498 5.65141 5.67717 5.71718 5.72475 5.75597 5.76249 5.77285 5.79147 5.80775 5.83320 5.86990 5.90263 6.91634 6.92664 6.95310 6.96010 6.97148 7.00092 7.00679 7.02606 7.02711 7.04128 7.07122 7.07564 7.09108 7.14720 14.34134 14.35877 14.36321 14.36782 14.37293 14.38730 14.39519 14.40101 14.40905 14.41085 14.41807 14.42111 14.42810 14.43024 14.44557 14.44992 14.45806 14.46356 14.47323 14.49467 14.52222 14.65214 14.65285 14.66272 14.66845 14.67505 14.69771 14.70914 15.03298 15.04886 15.05691 15.06079 15.07873 15.09156 15.10427 49.99211 50.00229 50.00894 50.01252 50.02299 50.04266 50.08287 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 -0.624589 0.335973 0.310076 0.325786 -0.690418 0.448121 -0.716690 0.453664 0.232573 0.243248 -0.605433 0.291026 -0.654866 0.234859 0.401119 -0.704333 0.476540 0.243467 -0.702256 0.232393 0.469739 -0.00000 -0.7535 0.5787 0.2052 0.9719 -42.7002 -33.8135 -53.0444 2.4828 1.9592 -1.3132 0.4858 9.3725 -9.8583 2.4828 1.9592 -1.3132 20.5514 2.4469 -0.6564 1.9700 17.7467 2.9606 -16.7865 -3.3940 1.3384 18.9006 -1011.3377 -349.4534 -336.3879 57.4296 60.7835 -8.6336 13.7109 -3.7384 -1.3081 -279.7887 -225.5205 -114.8098 -43.7314 -7.9803 2.6155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3442733 RMSD=1.390e-09 Dipole=0.1155271,0.2192267,0.2912361 Quadrupole=4.5410795,-0.4139449,-4.1271346,4.4224957,-3.605712,2.4926704 PG=C01 [X(H14O7)] 0 -0.1368272042 0.649647238 -1.9305626358 0 0.3556081138 -0.0375172651 -2.4207813555 0 0.5101233461 0.9913179122 -1.2881717977 0 1.2963670381 -0.8536913518 0.3364838996 0 -2.0879295319 0.3821767955 2.0799158789 0 -2.0383685135 -0.0645946865 1.2054149851 0 -1.7023092411 -0.803539062 -0.3517258202 0 -1.209175892 -0.2179950676 -0.995856134 0 -2.1450901991 -0.3164452932 2.7380675792 0 -2.4071721175 -1.2267959397 -0.851174949 0 1.0099937403 -1.7583962738 0.1174607979 0 0.0407096128 -1.704475904 0.1302854176 0 1.2066197936 -1.6744065809 -2.61248111 0 2.0013877622 -2.0069352678 -3.0368089029 0 1.2807329738 -1.8732263145 -1.6520790642 0 1.5596404094 1.0671013886 0.3216652698 0 1.0308909398 1.5275145519 1.0210757902 0 2.4576179363 1.4048009989 0.3894262215 0 -0.0491410253 2.1509613303 2.1731324357 0 -0.4159197736 3.0348262404 2.0796929616 0 -0.8202983636 1.5372695137 2.218775611