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opt0.out
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PROGRAM MNDO2005.
VERSION 7.0 OF 4 AUGUST 2005.
COPYRIGHT BY WALTER THIEL,
MAX-PLANCK-INSTITUT FUER KOHLENFORSCHUNG,
D-45470 MUELHEIM, GERMANY.
***** STANDARD INPUT USING KEYWORDS *****
IOP = -7 JOP = 0 IGEOM = 1 IFORM = 1 IPAROK = 1
KHARGE = 0 NPRINT = -4
***********************************************************************
* INPUT OF OPTIONS VIA KEYWORDS
* NUMBER OF MNDO97 KEYWORDS FOUND: 7
* MOPAC KEYWORDS NOT FOUND: IMOPAC=-1
***********************************************************************
*** OPTIONS FROM THE FIRST LINE OF INPUT ***
*** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
LIMIT = 0 IOP = -7 JOP = 0 IGEOM = 1 IFORM = 1
NEXMOL = 1 MPLIB = 0 IEF = 0 IDIIS = 0 INREFD = 0
IPAROK = 1 MMINP = 0 NMR = 0 NSAV7 = 0 NSAV8 = 0
NSAV9 = 0 NSAV13 = 0 NSAV15 = 0 NSAV16 = 0 IMMOK = 0
IHBOND = 0 IFLD1 = 0 IFLD2 = 0 IFLD3 = 0 ICUTS = 0
ICUTG = 0 IEXBAS = 0 ICOSMO = 0 IPSANA = 0 IMMDP = -1
INAC = 0
PM3
GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM
INPUT IN CARTESIAN COORDINATES
INPUT OF MOLECULAR DATA IN FREE FORMAT
EXTERNAL PARAMETERS ARE READ FROM FILE NB14.
PARAMETER TYPE ELEMENT(S) PARAMETER
USS H -12.76309833
ZS H 1.10152866
BETAS H -5.66431306
ALP H 3.41068295
GSS H 14.13016267
FN11 H 1.06610936
FN21 H 5.09143757
FN31 H 1.57474856
FN12 H -1.12551685
FN22 H 5.77663444
FN32 H 1.57456843
USS C -49.28948436
UPP C -37.74148685
ZS C 1.33733058
ZP C 1.89557725
BETAS C -11.82602139
BETAP C -8.93653804
ALP C 2.89458423
GSS C 10.47448542
GPP C 10.85048188
GSP C 10.32651774
GP2 C 9.09446126
HSP C 2.39440277
FN11 C 0.05600475
FN21 C 6.57383081
FN31 C 1.50166513
FN12 C 0.05305174
FN22 C 5.39999724
FN32 C 0.76300271
*** OPTIONS FROM THE SECOND LINE OF INPUT ***
*** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
MAXEND = 9999 MAXLIN = 4 MAXRTL = 9999 ISCF = 6 IPLSCF = 6
MIDDLE = 0 IPRINT = 0 KPRINT = 0 LPRINT = 0 MPRINT = 0
JPRINT = 0 IPREC = 1 ICONV = 0 IHESS = 0 IDFP = 0
NREPET = 3 LINITG = 10 LCONVG = 10 LGDUM = 0 IHDLC1 = 0
IHDLC2 = 0 IHDLC3 = 0 INGEOM = 0 INTDIR = 0 LINDMS = 0
LINDIA = 0 LINFRG = 0 INPFRG = 0 INP21 = 0 INP22 = 0
INP23 = 0 INP24 = 0 INP25 = 0 IATERG = 1
Molecule 0 Optimization
INPUT GEOMETRY
ATOM ATOMIC X-COORDINATE Y-COORDINATE Z-COORDINATE
NUMBER NUMBER (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 6 0.00000 * 0.00000 * -0.88600 *
2 6 0.00000 * 0.66118 * 0.36706 *
3 6 0.00000 * -0.66118 * 0.36706 *
4 1 0.00000 * 1.59238 * 0.90417 *
5 1 0.00000 * -1.59238 * 0.90417 *
**********
* VARIABLES TO BE OPTIMIZED, OF WHICH THERE ARE 15
INITIAL INTERATOMIC DISTANCES (ANGSTROMS)
1 2 3 4 5
----------------------------------------------------------------
1 0.00000
2 1.41680 0.00000
3 1.41680 1.32235 0.00000
4 2.39591 1.07500 2.31668 0.00000
5 2.39591 2.31668 1.07500 3.18477 0.00000
MOLECULAR CHARGE 0
NUMBER OF ELECTRONS 14
DOUBLY OCCUPIED MOS 7
*** OPTIONS FOR THE MOLECULE UNDER STUDY ***
*** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
KHARGE = 0 IMULT = 0 KTRIAL = 0 KGEOM = 0 IPUBO = 0
IUHF = 0 KITSCF = 200 NPRINT = -4 IFAST = 0 IDIAG = 0
KSYM = 0 NUMSYM = 0 KCI = 0 NSTART = 4 NSTEP = 4
CHKANA: IPSANA = 0, ISKPA = 0, ISKPAF = 0
GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM
Molecule 0 Optimization
INITIAL GEOMETRY, TOTAL TIME = 0.012 , HEAT = 156.25899 , GNORM = 3.21942
*****
FUNCTION VALUE 156.25899 WILL NOT BE REPLACED BY VALUE 156.93187 FOUND IN RESTART PROCEDURE.
AT THE BEGINNING OF CYCLE 1 THE FUNCTION VALUE IS 156.25899
THE CURRENT POINT IS ...
I 1 2 3 4 5 6 7 8 9 10
X(I) 0.00000 0.00000 -0.88600 0.00000 0.66118 0.36706 0.00000 -0.66118 0.36706 0.00000
G(I) 0.00000 0.00000 -1.44362 0.00000 1.91024 0.69795 0.00000 -1.91024 0.69795 0.00000
I 11 12 13 14 15
X(I) 1.59238 0.90417 0.00000 -1.59238 0.90417
G(I) 0.06002 0.02386 0.00000 -0.06002 0.02386
ANGLE COSINE = 0.2394E-01
ALPHA.P.G TEST = 0.4625E-02
GRADIENT NORM = 0.3219E+01
TERMINATION TESTS ...
FUNCTION EVALUATIONS = 4
RELATIVE CHANGE IN X = 0.1052E-03
ABSOLUTE CHANGE IN F = 0.1162E-04
GRADIENT NORM = 0.3282E+01
TEST ON F SATISFIED
TOTAL TIME 0.013 SECONDS
*****
AT THE BEGINNING OF CYCLE 2 THE FUNCTION VALUE IS 156.25898
THE CURRENT POINT IS ...
I 1 2 3 4 5 6 7 8 9 10
X(I) -0.00000 -0.00000 -0.88600 -0.00000 0.66117 0.36706 -0.00000 -0.66117 0.36706 -0.00000
G(I) 0.00000 0.00891 -1.43538 0.00000 1.99867 0.77784 0.00000 -1.90501 0.68999 0.00000
I 11 12 13 14 15
X(I) 1.59238 0.90386 -0.00000 -1.59238 0.90416
G(I) -0.04357 -0.05525 0.00000 -0.05900 0.02281
ANGLE COSINE = 0.6646E+00
ALPHA.P.G TEST = 0.6746E-03
TEST ON ALPHA.P.G SATISFIED
TOTAL TIME 0.013 SECONDS
Molecule 0 Optimization
SCF HEAT OF FORMATION 156.25898 KCAL/MOL
SCF BINDING ENERGY -19.97377 EV
SCF TOTAL ENERGY -402.06118 EV
ELECTRONIC ENERGY -942.16568 EV
NUCLEAR ENERGY 540.10450 EV
IONIZATION ENERGY 11.30226 EV
SCF CYCLES 2
NET ATOMIC CHARGES AND ORBITAL POPULATIONS.
ATOM I CHARGE DENSITY S PX PY PZ
C 1 0.03065 3.96935 1.77408 0.37136 0.83848 0.98543
C 2 -0.29081 4.29081 1.31470 0.81433 1.00512 1.15667
C 3 -0.29078 4.29078 1.31473 0.81431 1.00509 1.15664
H 4 0.27546 0.72454 0.72454
H 5 0.27548 0.72452 0.72452
DIPOLE X Y Z TOTAL
POINT-CHARGE 0.00000 -0.00025 1.23643 1.23643
HYBRID -0.00000 0.00011 2.05123 2.05123
SUM -0.00000 -0.00014 3.28766 3.28766
Molecule 0 Optimization
OPTIMIZATION FINISHED AFTER 1 CYCLES AND 5 FUNCTION EVALUATIONS
FINAL HEAT OF FORMATION 156.25898 KCAL/MOL
FINAL VARIABLES AND GRADIENTS
I 1 2 3 4 5 6 7 8 9 10
X(I) -0.00000 -0.00000 -0.88600 -0.00000 0.66117 0.36706 -0.00000 -0.66117 0.36706 -0.00000
G(I) 0.00000 0.00891 -1.43538 0.00000 1.99867 0.77784 0.00000 -1.90501 0.68999 0.00000
I 11 12 13 14 15
X(I) 1.59238 0.90386 -0.00000 -1.59238 0.90416
G(I) -0.04357 -0.05525 0.00000 -0.05900 0.02281
FINAL OPTIMIZED GRADIENT NORM 3.28240
FINAL CARTESIAN GRADIENT NORM 3.28240
ATOM ATOMIC X-COORDINATE Y-COORDINATE Z-COORDINATE
NUMBER NUMBER (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 6 -0.00000 * -0.00000 * -0.88600 *
2 6 -0.00000 * 0.66117 * 0.36706 *
3 6 -0.00000 * -0.66117 * 0.36706 *
4 1 -0.00000 * 1.59238 * 0.90386 *
5 1 -0.00000 * -1.59238 * 0.90416 *
INTERATOMIC DISTANCES (ANGSTROMS)
1 2 3 4 5
----------------------------------------------------------------
1 0.00000
2 1.41680 0.00000
3 1.41680 1.32235 0.00000
4 2.39568 1.07485 2.31660 0.00000
5 2.39590 2.31668 1.07500 3.18476 0.00000
COMPUTATION TIME 0.007 SECONDS