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ÎÒÓöµ½µÄÇé¿öÊÇÕâÑùµÄ£ºÎÒÔÚÓÅ»¯ÁËÒ»¸öÛÏ»ùà×वĽṹ֮ºó£¬ÔÚ´ËÓÅ»¯µÄ½á¹¹ÉÏ·ÅÖÃÁ½¸öË®·Ö×Ó£¬ÎÒÏë¶Ô¸Ãº¬ÓÐÁ½¸öË®·Ö×ӽṹ½øÐÐÓÅ»¯£¬ÓÅ»¯Ö®ºó½øÐÐÈܼÁÄ£ÐͼÆË㣬µ«Êǽá¹û×ÜÊÇlink died!ÇóÖú¸ßÈËÖ¸µãÎÒ¸ÃÈçºÎ·ÅÖÃË®·Ö×ÓµÄλÖã¬ÕâÀïÓÐʲô¾ÑéÂ𣿠ÏÂÃæÊÇÎÒµÄÊäÈëÎļþºÍÊä³öÎļþ£¬Çë¸ßÈËÖ¸µãһϣº ÊäÈëÎļþ£º %chk=0709-danti.chk # opt rb3lyp/3-21g scrf=(iefpcm,solvent=water) Title Card Required 0 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 N 5 B5 4 A4 3 D3 H 3 B6 2 A5 1 D4 H 4 B7 3 A6 2 D5 H 5 B8 4 A7 3 D6 S 1 B9 6 A8 5 D7 H 10 B10 1 A9 6 D8 O 2 B11 1 A10 6 D9 H 12 B12 2 A11 1 D10 H 12 B13 2 A12 1 D11 H 6 B14 5 A13 4 D12 O 6 B15 5 A14 4 D13 H 16 B16 6 A15 5 D14 B1 1.33729837 B2 1.33489571 B3 1.39127515 B4 1.39178158 B5 1.33357480 B6 1.08391194 B7 1.07958694 B8 1.08391198 B9 1.77501717 B10 1.34703407 B11 2.76179002 B12 0.96000000 B13 0.96000000 B14 1.95106756 B15 2.76712838 B16 0.96000000 A1 115.87807223 A2 122.55675280 A3 116.20319027 A4 122.46064025 A5 116.13326099 A6 121.87610534 A7 121.34501919 A8 114.65320941 A9 94.50568356 A10 135.64729676 A11 130.34532158 A12 24.73643354 A13 113.44247726 A14 101.27618386 A15 135.27444274 D1 -0.02266743 D2 0.00871986 D3 0.01407689 D4 -179.99090834 D5 -179.99152440 D6 179.97129450 D7 -179.99084011 D8 -179.95964736 D9 -176.70719641 D10 -155.43883834 D11 167.40668327 D12 173.75621615 D13 176.73521586 D14 -177.61369223 78.39 Ò»ÏÂÊÇÊä³öÎļþµÄ²¿·Ö£¨·¢Ìû×ÓÓÐ×ÖÊýÏÞÖÆ£©£º United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 C * 0.00 1.00 1.925 N2 [s] N6 [s] S10 [s] 2 N * 0.00 1.00 1.830 C1 [s] C3 [s] 3 CH * 0.00 1.00 2.125 N2 [s] C4 [s] 4 CH * 0.00 1.00 2.125 C3 [s] C5 [s] 5 CH * 0.00 1.00 2.125 C4 [s] N6 [s] 6 N * 0.00 1.00 1.830 C1 [s] C5 [s] 10 SH * 0.00 1.00 2.217 C1 [s] 12 OH2 * 0.00 1.00 1.950 16 OH2 * 0.00 1.00 1.950 ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 9. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=0). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Error on total polarization charges = 0.01105 SCF Done: E(RB+HF-LYP) = -811.071607516 A.U. after 12 cycles Convg = 0.1967D-08 -V/T = 2.0056 S**2 = 0.0000 -------------------------------------------------------------------- Variational PCM results ======================= Total free energy in solution: with all non electrostatic terms (a.u.) = -811.056227 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -18.69 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 24.68 Dispersion energy (kcal/mol) = -16.37 Repulsion energy (kcal/mol) = 1.34 Total non electrostatic (kcal/mol) = 9.65 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 2.92 -0.010 -0.01 0.64 -0.32 2 N2 2.13 0.009 -0.03 0.75 -0.23 3 C3 17.23 -0.089 -1.90 2.63 -1.78 4 C4 18.50 -0.081 -1.76 2.42 -1.81 5 C5 15.40 -0.068 -0.75 2.49 -1.58 6 N6 2.26 0.010 -0.07 0.81 -0.23 7 S10 34.99 0.047 -1.50 5.23 -3.54 8 O12 32.25 0.091 -5.37 4.91 -2.80 9 O16 31.14 0.106 -5.18 4.80 -2.74 Added spheres: 43.78 -0.026 -2.12 0.00 0.00 -------------------------------------------------------------------- D1PCM: PCM CHGder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=0. AlVUxV allocation failure: iend,mxcore= 6249040 6162637 Error termination via Lnk1e in C:\G03W\l701.exe at Wed Jul 13 15:08:31 2011. Job cpu time: 0 days 0 hours 13 minutes 44.0 seconds. File lengths (MBytes): RWF= 198 Int= 0 D2E= 0 Chk= 12 Scr= 1 |
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