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[求助]
关于vec的输入
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我的部分VEC输入格式如下： 99 70 4.85272090E-05 4.84806275E-05-1.37211266E-05 1.04946271E-05-1.23899169E-05 100 1 2.51651323E-02-3.54521354E-03-5.02432710E-02 2.20324260E-02-1.83600116E-02 但是结构总是显示下列错误： *** ERROR IN READMO: PROBLEM READING ORBITALS! POSSIBLY A DAMAGED OR MANGLED ORBITAL INPUT GROUP? ERROR OCCURED AT ORBITAL= 100 (MODULUS 100= 0), ITS LINE NUMBER= 1 DATA READ FROM INPUT WAS ORBITAL= 10 LINE= 1 对于轨道数大于100的，输入格式有什么要求吗？ |
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2楼2011-09-28 12:40:34
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是我错改了输入格式，但是直接粘贴.DAT.中的VEC,仍然报错，我做的是EDA,我也尝试过将VEC分解为两个单元的VEC1和VEC2， 但是还是相同的报错。.LOG.文件如下： TOTAL NUMBER OF BASIS SET SHELLS = 98 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 350 NUMBER OF ELECTRONS = 354 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 177 NUMBER OF OCCUPIED ORBITALS (BETA ) = 177 TOTAL NUMBER OF ATOMS = 98 THE NUCLEAR REPULSION ENERGY IS 13704.0988002064 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) THERE ARE 84 HEAVY AND 14 LIGHT ATOMS, YIELDING A TOTAL OF 360451 MOPAC 2E- INTEGRALS. $NEO OPTIONS ------------ NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE NEOCI =NONE NUMULT= 2 NUCST = 1 NAUXNB= 0 VNUCEX= F NUCOPT= F NTAUXB= 0 NEOHSS= F HSSINI=READH HSSUPD=POWELLUP DIRNUC= F SYMNUC= F QMTOLN= 0.0E+00 USRDEX= F POSNEO= F POSPRP= F NEONCI= F LOCORB= 0 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=LMOEDA EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1705032704 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1705032704 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 350 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ----------------------------- LOCALIZATION INPUT PARAMETERS ----------------------------- LOCAL=RUEDNBRG NOUTA= 0 PRTLOC= F NOUTB= 0 MAXLOC= 250 CVGLOC=1.00E-06 FCORE= F SYMLOC= F MOIDON= F EDCOMP= F DIPDCM= F NPROT= 0 QADDCM= F DEPRNT= F POLNUM= F ORIENT= F POLDYN= F VMTOL=1.50E-01 NPRDTL= 2 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 (......) 288 3 98 84 76 75 THE DETERMINANT OF THE G MATRIX IS 10**( -399) THE DETERMINANT OF THE G MATRIX IS 10**( -399) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 350 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 6.36 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 483301 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 350 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 177 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A (......) 350=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.78 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.3 SECONDS, CPU UTILIZATION IS 100.00% *************************************** * LMO ENERGY DECOMPOSITION ANALYSIS * * - PEIFENG SU AND HUI LI - * *************************************** ======================================================================= LMOEDA PERFORMS THE FOLLOWING CALCULATIONS: 1. HF/DFT/MP2/CCSD/CCSD(T) FOR MONOMERS WITH MONOMERS OWN BASIS FUNCTIONS ALL BASIS FUNCTIONS (IF SUPBAS=.T.) 2. ELECTROSTATIC ENERGY WITH HF/DFT DENSITY OF THE MONOMERS 3. EXCHANGE ENERGY WITH HF/DFT MO OF THE MONOMERS 4. SUPER MOLECULE ENERGY WITH ANTISYMMETRIZED HF/DFT MO OF THE MONOMERS 5. HF/DFT/MP2/CCSD/CCSD(T) FOR THE SUPER MOLECULE ======================================================================= ------------------------- MONOMER 1 WITH OWN BASIS ------------------------- ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 240 ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 418291 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 350 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. *** ERROR IN READMO: PROBLEM READING ORBITALS! POSSIBLY A DAMAGED OR MANGLED ORBITAL INPUT GROUP? ERROR OCCURED AT ORBITAL= 2 (MODULUS 100= 2), ITS LINE NUMBER= 1 DATA READ FROM INPUT WAS ORBITAL= 1 LINE= 49 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Sep 29 07:52:59 2011 6663345 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.35 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 100.00% job aborted: [ranks] message [0] process exited without calling finalize [1] terminated 期待您的进一步指教 |
3楼2011-09-29 08:14:19