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[求助]
L103过程一直在进行
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L103过程一直在进行，停止了在进行一样没进展，加了opt=cartesian也是一样，求高手解救。 # opt=qst3 freq b3lyp/3-21g geom=connectivity --------------------------------------------- 1/5=1,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/5=1,14=-1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.03285 -0.13908 -0.00019 O 0.50411 -1.27477 0.00013 N -1.28009 0.21256 -0.00025 H -1.98366 -0.51173 0.00021 O 0.81276 1.01827 -0.00012 H -1.54862 1.18649 0.00182 H 1.76086 0.7238 0.00073 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.03285 -0.13908 -0.00019 O 0.50411 -1.27477 0.00013 N -1.28009 0.21256 -0.00025 H -1.98366 -0.51173 0.00021 O 0.81276 1.01827 -0.00012 H -1.54862 1.18649 0.00182 H 1.76086 0.7238 0.00073 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.03285 -0.13908 -0.00019 O 0.50411 -1.27477 0.00013 N -1.28009 0.21256 -0.00025 H -1.98366 -0.51173 0.00021 O 0.81276 1.01827 -0.00012 H -1.54862 1.18649 0.00182 H 1.76086 0.7238 0.00073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2296 1.2296 1.2296 estimate D2E/DX2 ! ! R2 R(1,3) 1.3592 1.3592 1.3592 estimate D2E/DX2 ! ! R3 R(1,5) 1.3956 1.3956 1.3956 estimate D2E/DX2 ! ! R4 R(3,4) 1.0097 1.0097 1.0097 estimate D2E/DX2 ! ! R5 R(3,6) 1.0103 1.0103 1.0103 estimate D2E/DX2 ! ! R6 R(5,6) 2.3674 2.3674 2.3674 estimate D2E/DX2 ! ! R7 R(5,7) 0.9928 0.9928 0.9928 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.5298 127.5298 127.5298 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.4881 123.4881 123.4881 estimate D2E/DX2 ! ! A3 A(3,1,5) 108.9821 108.9821 108.9821 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.1754 119.1754 119.1754 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.4078 120.4078 120.4078 estimate D2E/DX2 ! ! A6 A(4,3,6) 120.4166 120.4166 120.4166 estimate D2E/DX2 ! ! A7 A(1,5,6) 60.0994 60.0994 60.0994 estimate D2E/DX2 ! ! A8 A(1,5,7) 106.7211 106.7211 106.7211 estimate D2E/DX2 ! ! A9 L(6,5,7,1,-1) 166.8205 166.8205 166.8205 estimate D2E/DX2 ! ! A10 L(6,5,7,1,-2) 180.1061 180.1061 180.1061 estimate D2E/DX2 ! ! A11 A(3,6,5) 70.5106 70.5106 70.5106 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0147 0.0147 0.0147 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 179.8458 179.8458 179.8458 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.9666 -179.9666 -179.9666 estimate D2E/DX2 ! ! D4 D(5,1,3,6) -0.1356 -0.1356 -0.1356 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -179.9247 -179.9247 -179.9247 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -0.0308 -0.0308 -0.0308 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0576 0.0576 0.0576 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 179.9514 179.9514 179.9514 estimate D2E/DX2 ! ! D9 D(1,3,6,5) 0.0802 0.0802 0.0802 estimate D2E/DX2 ! ! D10 D(4,3,6,5) 179.9091 179.9091 179.9091 estimate D2E/DX2 ! ! D11 D(1,5,6,3) -0.0777 -0.0777 -0.0777 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032846 -0.139079 -0.000186 2 8 0 0.504111 -1.274765 0.000134 3 7 0 -1.280092 0.212557 -0.000249 4 1 0 -1.983658 -0.511727 0.000213 5 8 0 0.812763 1.018267 -0.000121 6 1 0 -1.548624 1.186489 0.001818 7 1 0 1.760856 0.723799 0.000730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229583 0.000000 3 N 1.359211 2.322823 0.000000 4 H 2.050647 2.602157 1.009749 0.000000 5 O 1.395608 2.313712 2.242590 3.187609 0.000000 6 H 2.063536 3.204917 1.010276 1.753053 2.367372 7 H 1.931470 2.360861 3.083624 3.943084 0.992770 6 7 6 H 0.000000 7 H 3.341667 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032846 0.139079 -0.000186 2 8 0 -0.504109 1.274766 0.000134 3 7 0 1.280092 -0.212559 -0.000249 4 1 0 1.983659 0.511723 0.000213 5 8 0 -0.812765 -1.018265 -0.000121 6 1 0 1.548622 -1.186492 0.001818 7 1 0 -1.760857 -0.723795 0.000730 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1045611 10.7169496 5.4536570 Standard basis: 3-21G (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 69 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8025033033 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=1344746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -243.771886643 A.U. after 14 cycles Convg = 0.5835D-08 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06364 -19.00096 -14.27296 -10.27081 -1.08974 Alpha occ. eigenvalues -- -1.00105 -0.90931 -0.63079 -0.55656 -0.49361 Alpha occ. eigenvalues -- -0.43837 -0.43319 -0.37430 -0.29348 -0.26059 Alpha occ. eigenvalues -- -0.25689 Alpha virt. eigenvalues -- 0.06683 0.08640 0.12375 0.15657 0.24923 Alpha virt. eigenvalues -- 0.36524 0.43571 0.71778 0.73809 0.76333 Alpha virt. eigenvalues -- 0.87465 0.96045 1.08955 1.09037 1.15580 Alpha virt. eigenvalues -- 1.21794 1.43674 1.47747 1.59568 1.60704 Alpha virt. eigenvalues -- 1.64002 1.67089 1.81250 2.48883 3.07587 Alpha virt. eigenvalues -- 3.36485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332890 0.521381 0.160344 -0.027193 0.220481 -0.011469 2 O 0.521381 8.113211 -0.068264 0.000388 -0.054669 0.001627 3 N 0.160344 -0.068264 7.106114 0.327738 -0.080830 0.311853 4 H -0.027193 0.000388 0.327738 0.391002 0.002090 -0.020189 5 O 0.220481 -0.054669 -0.080830 0.002090 8.237476 0.003632 6 H -0.011469 0.001627 0.311853 -0.020189 0.003632 0.385122 7 H -0.030100 0.004376 0.005739 -0.000167 0.248419 -0.000184 7 1 C -0.030100 2 O 0.004376 3 N 0.005739 4 H -0.000167 5 O 0.248419 6 H -0.000184 7 H 0.404181 Mulliken atomic charges: 1 1 C 0.833666 2 O -0.518049 3 N -0.762692 4 H 0.326331 5 O -0.576599 6 H 0.329608 7 H 0.367735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.833666 2 O -0.518049 3 N -0.106753 5 O -0.208863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): <R**2>= 233.5940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4762 Y= -1.7143 Z= 0.0061 Tot= 2.2623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2854 YY= -26.2454 ZZ= -23.1771 XY= 1.4117 XZ= 0.0055 YZ= -0.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9506 YY= -5.0095 ZZ= -1.9411 XY= 1.4117 XZ= 0.0055 YZ= -0.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0753 YYY= -5.3046 ZZZ= 0.0043 XYY= 6.2441 XXY= -3.6924 XXZ= 0.0197 XZZ= -1.9466 YZZ= 0.3839 YYZ= 0.0069 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.8164 YYYY= -116.2853 ZZZZ= -16.9678 XXXY= 9.6929 XXXZ= 0.0158 YYYX= -1.7955 YYYZ= -0.0099 ZZZX= 0.0041 ZZZY= -0.0025 XXYY= -32.2023 XXZZ= -25.7218 YYZZ= -21.2013 XXYZ= -0.0151 YYXZ= 0.0072 ZZXY= 0.4039 N-N= 1.218025033033D+02 E-N=-8.165244782566D+02 KE= 2.418238762310D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004402 -0.000191010 0.000050347 2 8 0.000005011 0.000108387 -0.000033708 3 7 0.000020343 -0.000219784 0.000029855 4 1 0.000002577 -0.000004181 -0.000005370 5 8 0.000181151 0.000025093 0.000006359 6 1 -0.000064131 0.000255905 -0.000036567 7 1 -0.000149354 0.000025590 -0.000010916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255905 RMS 0.000104452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240511 RMS 0.000061566 |
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