Ethene by Firefly/Gamess with RHF/6-31G(d,p) model chemistryIf you can read and understand this input and output, you do not need Kimball's model! If you don't understand it: Learn it - yes, you can! !File created by the GAMESS Input Deck Generator Plugin for Avogadro $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END $STATPT OPTTOL=0.0001 NSTEP=50 $END $DATA ethene dnh 2 C 6 -0.66 0 0 H 1 -1.1 1.35 0 $END[From Gaussian output, same computer: SCF Done: E(RHF) = -78.0388414553 A.U. after 6 cycles
Convg = 0.2389D-08 -V/T = 2.0007
S**2 = 0.0000
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3165 -DE/DX = 0.0 !
! R2 R(1,3) 1.0764 -DE/DX = 0.0 !
! R3 R(1,5) 1.0764 -DE/DX = 0.0 !
! R4 R(2,4) 1.0764 -DE/DX = 0.0 !
! R5 R(2,6) 1.0764 -DE/DX = 0.0 !
! A1 A(2,1,3) 121.7445 -DE/DX = 0.0 !
! A2 A(2,1,5) 121.7445 -DE/DX = 0.0 !
! A3 A(3,1,5) 116.511 -DE/DX = 0.0 !
! A4 A(1,2,4) 121.7445 -DE/DX = 0.0 !
! A5 A(1,2,6) 121.7445 -DE/DX = 0.0 !
! A6 A(4,2,6) 116.511 -DE/DX = 0.0 !
! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 !
! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 !
! D3 D(5,1,2,4) 180.0 -DE/DX = 0.0 !
! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
(B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U)
(B1U) (B3G) (B1G) (B3U) (AU) (AG) (B2U) (AG) (B3G)
(B1U) (B2G) (B2U) (B3U) (B1G) (B1U) (B2G) (AU)
(B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.22452 -11.22271 -1.03329 -0.78863 -0.63986
Alpha occ. eigenvalues -- -0.58512 -0.50030 -0.37451
Alpha virt. eigenvalues -- 0.18284 0.26641 0.29313 0.31123 0.39213
Alpha virt. eigenvalues -- 0.49570 0.65607 0.76412 0.77247 0.85111
Alpha virt. eigenvalues -- 0.89312 0.96559 1.08196 1.12398 1.18041
Summary:
1|1|UNPC-UNK|FOpt|RHF|6-31G(d,p)|C2H4|PCUSER|29-Jul-2012|0||#N RHF/6-3
1G(d,p) opt||Ethene||0,1|C,0.6582277549,0.,0.|C,-0.6582277549,0.,0.|H,
1.2245641076,-0.9153853719,0.|H,-1.2245641076,-0.9153853719,0.|H,1.224
5641076,0.9153853719,0.|H,-1.2245641076,0.9153853719,0.||Version=IA32W
-G03RevE.01|State=1-AG|HF=-78.0388415|RMSD=2.389e-009|RMSF=3.319e-006|
Thermal=0.|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@
Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 03 at Sun Jul 29 17:27:01 2012. ]
---------------------------------
Complete Gamess Output file
******************************************************
*Firefly (PC GAMESS) version 7.1.G, build number 5618*
* Compiled on Thursday, 26-11-2009, 20:43:46 *
*Code development and Intel/AMD specific optimization*
* Copyright (c) 1994, 2009 by Alex A. Granovsky, *
* Firefly Project, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* Firefly Project homepage: *
* http://classic.chem.msu.su/gran/firefly/index.html *
* e-mail: *
* gran@classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
******************************************************
* PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, *
* GAMESS (US) VERSIONS 6 SEP 2001 AND 12 DEC 2003 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
******************************************************
Intel Core2/ Win32 Firefly version running under Windows NT
Running on Intel CPU: Brand ID 0, Family 6, Model 23, Stepping 10
CPU Brand String : Intel(R) Core(TM)2 Duo CPU E7400 @ 2.80GHz
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, HTT, MWAIT, EM64T
Data cache size : L1 32 KB, L2 3072 KB, L3 0 KB
max # of cores/package : 2
max # of threads/package : 2
max cache sharing level : 2
actual # of cores/package : 2
actual # of threads/package : 4
actual # of threads/core : 2
Operating System successfully passed SSE support test.
PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS
EXECUTION OF FIREFLY BEGUN 21:09:19 LT 7-JUL-2012
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=50 $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>ethene
INPUT CARD>dnh 2
INPUT CARD>
INPUT CARD>C 6 -0.66 0 0
INPUT CARD>H 1 -1.1 1.35 0
INPUT CARD> $END
2000000 WORDS OF MEMORY AVAILABLE
Creating thread pool to serve up to 128 threads.
Activating Call64 option.
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=POPLE
NDFUNC= 1 NFFUNC= 0 DIFFSP= F
NPFUNC= 1 DIFFS= F
RUN TITLE
---------
ethene
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 1.2472191519 0.0000000000 0.0000000000
C 6.0 -1.2472191519 0.0000000000 0.0000000000
H 1.0 2.0786985865 -2.5511300834 0.0000000000
H 1.0 -2.0786985865 -2.5511300834 0.0000000000
H 1.0 2.0786985865 2.5511300834 0.0000000000
H 1.0 -2.0786985865 2.5511300834 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3200000 * 1.4198944 * 2.2181298 *
2 C 1.3200000 * 0.0000000 2.2181298 * 1.4198944 *
3 H 1.4198944 * 2.2181298 * 0.0000000 2.2000000 *
4 H 2.2181298 * 1.4198944 * 2.2000000 * 0.0000000
5 H 1.4198944 * 2.2181298 * 2.7000000 * 3.4828150
6 H 2.2181298 * 1.4198944 * 3.4828150 2.7000000 *
H H
1 C 1.4198944 * 2.2181298 *
2 C 2.2181298 * 1.4198944 *
3 H 2.7000000 * 3.4828150
4 H 3.4828150 2.7000000 *
5 H 0.0000000 2.2000000 *
6 H 2.2000000 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
C
5 S 1 3047.524880 0.536345 ( 0.001835)
5 S 2 457.369518 0.989452 ( 0.014037)
5 S 3 103.948685 1.597283 ( 0.068843)
5 S 4 29.210155 2.079187 ( 0.232184)
5 S 5 9.286663 1.774174 ( 0.467941)
5 S 6 3.163927 0.612580 ( 0.362312)
6 L 7 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999)
6 L 8 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424)
6 L 9 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308)
7 L 10 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000)
8 D 11 0.800000 1.113825 ( 1.000000)
H
18 S 12 18.731137 0.214935 ( 0.033495)
18 S 13 2.825394 0.364571 ( 0.234727)
18 S 14 0.640122 0.415051 ( 0.813757)
19 S 15 0.161278 0.181381 ( 1.000000)
20 P 16 1.100000 1.605761 ( 1.000000)
TOTAL NUMBER OF SHELLS = 20
TOTAL NUMBER OF BASIS FUNCTIONS = 50
NUMBER OF ELECTRONS = 16
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8
NUMBER OF OCCUPIED ORBITALS (BETA ) = 8
TOTAL NUMBER OF ATOMS = 6
THE NUCLEAR REPULSION ENERGY IS 30.2792039568
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP
----------------
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
SOSCF IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 12 AU = 2 B3U = 12 B3G = 2 B1G = 7
B1U = 4 B2U = 7 B2G = 4
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 258.05%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =GDIIS UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 50 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 100 STPT = F
STSTEP = 1.000E-02 PROJCT= T
MAXDII = 20 NSKIP = 2
1NSERCH= 0
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6600000000 0.0000000000 0.0000000000
H 1.0 -1.1000000000 1.3500000000 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6600000000 0.0000000000 0.0000000000
C 6.0 -0.6600000000 0.0000000000 0.0000000000
H 1.0 1.1000000000 -1.3500000000 0.0000000000
H 1.0 -1.1000000000 -1.3500000000 0.0000000000
H 1.0 1.1000000000 1.3500000000 0.0000000000
H 1.0 -1.1000000000 1.3500000000 0.0000000000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 188.21%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 0.0E+00 TOLE = 0.0E+00
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 20656 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=AG 4=?B2U 5=?B3U 6=B1G 7=B1U 8=AG 9=B2G
10=B3U 11=?AG 12=?B2U 13=B1G 14=AG 15=AG 16=AG
17=AG 18=AG
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 174.85%, TOTAL = 181.28%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35988 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 1257 INTEGRALS, T= 0.00
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 4
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 305
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2380
II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 12 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 17 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 163
II,JST,KST,LST = 20 1 1 1 NREC = 8 INTLOC = 4784
SCHWARZ INEQUALITY TEST SKIPPED 181 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 107962
22 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 87.06%, TOTAL = 117.63%
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 30.2792039568
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 336 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 27101 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -77.543956487 -77.543956487 0.147699723 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -77.793027189 -0.249070703 0.046333856 0.046687275
3 2 0 -77.803586891 -0.010559701 0.020910443 0.014790459
4 3 0 -77.805330002 -0.001743111 0.004112390 0.001652929
5 4 0 -77.805371760 -0.000041759 0.001343102 0.000478081
6 5 0 -77.805374787 -0.000003027 0.000101757 0.000093826
7 6 0 -77.805374851 -0.000000064 0.000055747 0.000028102
8 7 0 -77.805374862 -0.000000010 0.000008086 0.000003437
9 8 0 -77.805374862 0.000000000 0.000002493 0.000001033
10 9 0 -77.805374862 0.000000000 0.000000281 0.000000285
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -77.8053748618 AFTER 10 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-11.2921 -11.2904 -1.0162 -0.6500 -0.5847
AG B3U AG B3U B2U
1 C 1 S 0.703956 0.704472 -0.155463 -0.119966 0.000000
2 C 1 S 0.017631 0.018280 0.302013 0.232318 0.000000
3 C 1 X 0.000060 -0.000013 -0.167423 0.151081 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.277604
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S -0.003822 -0.011396 0.225719 0.323672 0.000000
7 C 1 X -0.000190 0.003169 -0.019578 0.066881 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.150676
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000970 -0.000967 0.015968 -0.010092 0.000000
11 C 1 YY -0.001527 -0.001072 -0.004654 0.020021 0.000000
12 C 1 ZZ -0.001429 -0.001228 -0.012869 -0.008036 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.001031
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.703956 -0.704472 -0.155463 0.119966 0.000000
17 C 2 S 0.017631 -0.018280 0.302013 -0.232318 0.000000
18 C 2 X -0.000060 -0.000013 0.167423 0.151081 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.277604
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S -0.003822 0.011396 0.225719 -0.323672 0.000000
22 C 2 X 0.000190 0.003169 0.019578 0.066881 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.150676
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.000970 0.000967 0.015968 0.010092 0.000000
26 C 2 YY -0.001527 0.001072 -0.004654 -0.020021 0.000000
27 C 2 ZZ -0.001429 0.001228 -0.012869 0.008036 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.001031
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.000033 0.000172 0.050009 0.118625 -0.137377
32 H 3 S 0.000696 0.000698 0.022525 0.113152 -0.132376
33 H 3 X 0.000022 0.000055 -0.003296 -0.001869 0.004325
34 H 3 Y -0.000149 -0.000184 0.006868 0.011669 -0.008278
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S 0.000033 -0.000172 0.050009 -0.118625 -0.137377
37 H 4 S 0.000696 -0.000698 0.022525 -0.113152 -0.132376
38 H 4 X -0.000022 0.000055 0.003296 -0.001869 -0.004325
39 H 4 Y -0.000149 0.000184 0.006868 -0.011669 -0.008278
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S 0.000033 0.000172 0.050009 0.118625 0.137377
42 H 5 S 0.000696 0.000698 0.022525 0.113152 0.132376
43 H 5 X 0.000022 0.000055 -0.003296 -0.001869 -0.004325
44 H 5 Y 0.000149 0.000184 -0.006868 -0.011669 -0.008278
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S 0.000033 -0.000172 0.050009 -0.118625 0.137377
47 H 6 S 0.000696 -0.000698 0.022525 -0.113152 0.132376
48 H 6 X -0.000022 0.000055 0.003296 -0.001869 0.004325
49 H 6 Y 0.000149 -0.000184 -0.006868 0.011669 -0.008278
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-0.4946 -0.4156 -0.3860 0.1120 0.1738
AG B1G B1U AG B3U
1 C 1 S -0.001016 0.000000 0.000000 -0.078438 -0.097772
2 C 1 S -0.022282 0.000000 0.000000 0.104612 0.149220
3 C 1 X 0.378437 0.000000 0.000000 0.197210 0.132487
4 C 1 Y 0.000000 0.247511 0.000000 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.384465 0.000000 0.000000
6 C 1 S 0.091567 0.000000 0.000000 0.703731 0.825510
7 C 1 X 0.164759 0.000000 0.000000 0.320695 0.184472
8 C 1 Y 0.000000 0.224253 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.294077 0.000000 0.000000
10 C 1 XX -0.019168 0.000000 0.000000 -0.002173 -0.008343
11 C 1 YY 0.028115 0.000000 0.000000 -0.019814 -0.014812
12 C 1 ZZ 0.000160 0.000000 0.000000 0.000942 -0.001367
13 C 1 XY 0.000000 0.022339 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.030781 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.001016 0.000000 0.000000 -0.078438 0.097772
17 C 2 S -0.022282 0.000000 0.000000 0.104612 -0.149220
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0.1845 0.1944 0.3648 0.4678 0.6570
B2G B2U B1G B3U AG
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16 17 18 19 20
0.7523 0.8757 0.9044 0.9151 0.9702
B1U B2G AG B2U B1G
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21 22 23 24 25
0.9766 1.0184 1.0285 1.0478 1.3717
AG B3U B3U B2U B3U
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31 H 3 S 0.414111 0.363751 0.441843 0.379961 -0.246967
32 H 3 S -0.684569 -0.820226 -0.434200 0.189473 -0.040139
33 H 3 X 0.003960 -0.013493 0.003135 0.046811 0.031146
34 H 3 Y -0.010105 -0.007742 0.014759 0.056533 -0.072317
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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37 H 4 S -0.684569 0.820226 0.434200 0.189473 0.040139
38 H 4 X -0.003960 -0.013493 0.003135 -0.046811 0.031146
39 H 4 Y -0.010105 0.007742 -0.014759 0.056533 0.072317
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42 H 5 S -0.684569 -0.820226 -0.434200 -0.189473 -0.040139
43 H 5 X 0.003960 -0.013493 0.003135 -0.046811 0.031146
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47 H 6 S -0.684569 0.820226 0.434200 -0.189473 0.040139
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49 H 6 Y 0.010105 -0.007742 0.014759 0.056533 -0.072317
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 27 28 29 30
1.4010 1.7007 1.7339 1.7348 1.8245
B1G B3G B2U B1U AG
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31 32 33 34 35
1.9067 2.0870 2.1789 2.3671 2.4025
AU B3U B1G AG B1U
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36 37 38 39 40
2.4173 2.4377 2.4477 2.4868 2.5513
B2G B3U B2U B3G AG
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14 C 1 XZ 0.013764 0.000000 0.000000 0.000000 0.000000
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22 C 2 X 0.000000 -0.872077 0.000000 0.000000 -0.463705
23 C 2 Y 0.000000 0.000000 -0.324962 0.000000 0.000000
24 C 2 Z 0.343970 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000000 0.003103 0.000000 0.000000 -0.218066
26 C 2 YY 0.000000 -0.042461 0.000000 0.000000 0.026597
27 C 2 ZZ 0.000000 0.004257 0.000000 0.000000 0.194209
28 C 2 XY 0.000000 0.000000 -0.165909 0.000000 0.000000
29 C 2 XZ 0.013764 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.353014 0.000000
31 H 3 S 0.000000 -0.044754 -0.025622 0.000000 0.040613
32 H 3 S 0.000000 0.079299 -0.148686 0.000000 -0.069569
33 H 3 X 0.000000 0.444208 0.489798 0.000000 -0.459700
34 H 3 Y 0.000000 0.261051 0.091761 0.000000 -0.189378
35 H 3 Z 0.514482 0.000000 0.000000 0.460899 0.000000
36 H 4 S 0.000000 0.044754 -0.025622 0.000000 0.040613
37 H 4 S 0.000000 -0.079299 -0.148686 0.000000 -0.069569
38 H 4 X 0.000000 0.444208 -0.489798 0.000000 0.459700
39 H 4 Y 0.000000 -0.261051 0.091761 0.000000 -0.189378
40 H 4 Z -0.514482 0.000000 0.000000 0.460899 0.000000
41 H 5 S 0.000000 -0.044754 0.025622 0.000000 0.040613
42 H 5 S 0.000000 0.079299 0.148686 0.000000 -0.069569
43 H 5 X 0.000000 0.444208 -0.489798 0.000000 -0.459700
44 H 5 Y 0.000000 -0.261051 0.091761 0.000000 0.189378
45 H 5 Z 0.514482 0.000000 0.000000 -0.460899 0.000000
46 H 6 S 0.000000 0.044754 0.025622 0.000000 0.040613
47 H 6 S 0.000000 -0.079299 0.148686 0.000000 -0.069569
48 H 6 X 0.000000 0.444208 0.489798 0.000000 0.459700
49 H 6 Y 0.000000 0.261051 0.091761 0.000000 0.189378
50 H 6 Z -0.514482 0.000000 0.000000 -0.460899 0.000000
41 42 43 44 45
2.6221 2.7255 2.7300 3.0008 3.0153
AU B1G B2G B3U B2U
1 C 1 S 0.000000 0.000000 0.000000 -0.096857 0.000000
2 C 1 S 0.000000 0.000000 0.000000 0.176165 0.000000
3 C 1 X 0.000000 0.000000 0.000000 -0.728234 0.000000
4 C 1 Y 0.000000 0.145181 0.000000 0.000000 0.125072
5 C 1 Z 0.000000 0.000000 -0.134964 0.000000 0.000000
6 C 1 S 0.000000 0.000000 0.000000 2.979197 0.000000
7 C 1 X 0.000000 0.000000 0.000000 -1.353555 0.000000
8 C 1 Y 0.000000 1.175513 0.000000 0.000000 0.535414
9 C 1 Z 0.000000 0.000000 -0.265227 0.000000 0.000000
10 C 1 XX 0.000000 0.000000 0.000000 0.906863 0.000000
11 C 1 YY 0.000000 0.000000 0.000000 -0.225381 0.000000
12 C 1 ZZ 0.000000 0.000000 0.000000 -0.818070 0.000000
13 C 1 XY 0.000000 -0.451491 0.000000 0.000000 0.359168
14 C 1 XZ 0.000000 0.000000 0.914544 0.000000 0.000000
15 C 1 YZ 0.515196 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000000 0.000000 0.096857 0.000000
17 C 2 S 0.000000 0.000000 0.000000 -0.176165 0.000000
18 C 2 X 0.000000 0.000000 0.000000 -0.728234 0.000000
19 C 2 Y 0.000000 -0.145181 0.000000 0.000000 0.125072
20 C 2 Z 0.000000 0.000000 0.134964 0.000000 0.000000
21 C 2 S 0.000000 0.000000 0.000000 -2.979197 0.000000
22 C 2 X 0.000000 0.000000 0.000000 -1.353555 0.000000
23 C 2 Y 0.000000 -1.175513 0.000000 0.000000 0.535414
24 C 2 Z 0.000000 0.000000 0.265227 0.000000 0.000000
25 C 2 XX 0.000000 0.000000 0.000000 -0.906863 0.000000
26 C 2 YY 0.000000 0.000000 0.000000 0.225381 0.000000
27 C 2 ZZ 0.000000 0.000000 0.000000 0.818070 0.000000
28 C 2 XY 0.000000 -0.451491 0.000000 0.000000 -0.359168
29 C 2 XZ 0.000000 0.000000 0.914544 0.000000 0.000000
30 C 2 YZ -0.515196 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.000000 0.053259 0.000000 -0.090879 0.098712
32 H 3 S 0.000000 0.535797 0.000000 -0.089969 0.361328
33 H 3 X 0.000000 -0.343110 0.000000 0.114864 -0.168161
34 H 3 Y 0.000000 0.340268 0.000000 -0.153311 0.525302
35 H 3 Z 0.407837 0.000000 -0.000731 0.000000 0.000000
36 H 4 S 0.000000 -0.053259 0.000000 0.090879 0.098712
37 H 4 S 0.000000 -0.535797 0.000000 0.089969 0.361328
38 H 4 X 0.000000 -0.343110 0.000000 0.114864 0.168161
39 H 4 Y 0.000000 -0.340268 0.000000 0.153311 0.525302
40 H 4 Z -0.407837 0.000000 0.000731 0.000000 0.000000
41 H 5 S 0.000000 -0.053259 0.000000 -0.090879 -0.098712
42 H 5 S 0.000000 -0.535797 0.000000 -0.089969 -0.361328
43 H 5 X 0.000000 0.343110 0.000000 0.114864 0.168161
44 H 5 Y 0.000000 0.340268 0.000000 0.153311 0.525302
45 H 5 Z -0.407837 0.000000 -0.000731 0.000000 0.000000
46 H 6 S 0.000000 0.053259 0.000000 0.090879 -0.098712
47 H 6 S 0.000000 0.535797 0.000000 0.089969 -0.361328
48 H 6 X 0.000000 0.343110 0.000000 0.114864 -0.168161
49 H 6 Y 0.000000 -0.340268 0.000000 -0.153311 0.525302
50 H 6 Z 0.407837 0.000000 0.000731 0.000000 0.000000
46 47 48 49 50
3.1655 3.1658 3.5137 4.4845 4.6871
AG B1G B3U AG B3U
1 C 1 S -0.071788 0.000000 -0.091853 -0.312748 -0.324645
2 C 1 S 0.200552 0.000000 -0.118068 2.282544 2.054517
3 C 1 X -0.004838 0.000000 0.483510 -0.073205 0.346335
4 C 1 Y 0.000000 -0.017131 0.000000 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S 0.496326 0.000000 1.205309 0.552634 1.768154
7 C 1 X 0.136323 0.000000 -0.087588 -0.019783 -0.531998
8 C 1 Y 0.000000 0.492859 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.367631 0.000000 -0.895971 -1.202299 -1.572226
11 C 1 YY 0.419871 0.000000 0.543975 -1.322791 -1.361320
12 C 1 ZZ -0.406425 0.000000 -0.405708 -1.231385 -1.208799
13 C 1 XY 0.000000 0.709416 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.071788 0.000000 0.091853 -0.312748 0.324645
17 C 2 S 0.200552 0.000000 0.118068 2.282544 -2.054517
18 C 2 X 0.004838 0.000000 0.483510 0.073205 0.346335
19 C 2 Y 0.000000 0.017131 0.000000 0.000000 0.000000
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S 0.496326 0.000000 -1.205309 0.552634 -1.768154
22 C 2 X -0.136323 0.000000 -0.087588 0.019783 -0.531998
23 C 2 Y 0.000000 -0.492859 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.367631 0.000000 0.895971 -1.202299 1.572226
26 C 2 YY 0.419871 0.000000 -0.543975 -1.322791 1.361320
27 C 2 ZZ -0.406425 0.000000 0.405708 -1.231385 1.208799
28 C 2 XY 0.000000 0.709416 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S -0.090681 0.092873 -0.123377 0.036968 0.006588
32 H 3 S -0.202730 0.263423 -0.272839 -0.088570 -0.062116
33 H 3 X 0.198354 0.052938 0.197539 -0.016030 -0.056840
34 H 3 Y -0.465620 0.438786 -0.413245 0.125846 0.144040
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S -0.090681 -0.092873 0.123377 0.036968 -0.006588
37 H 4 S -0.202730 -0.263423 0.272839 -0.088570 0.062116
38 H 4 X -0.198354 0.052938 0.197539 0.016030 -0.056840
39 H 4 Y -0.465620 -0.438786 0.413245 0.125846 -0.144040
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S -0.090681 -0.092873 -0.123377 0.036968 0.006588
42 H 5 S -0.202730 -0.263423 -0.272839 -0.088570 -0.062116
43 H 5 X 0.198354 -0.052938 0.197539 -0.016030 -0.056840
44 H 5 Y 0.465620 0.438786 0.413245 -0.125846 -0.144040
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S -0.090681 0.092873 0.123377 0.036968 -0.006588
47 H 6 S -0.202730 0.263423 0.272839 -0.088570 0.062116
48 H 6 X -0.198354 -0.052938 0.197539 0.016030 -0.056840
49 H 6 Y 0.465620 -0.438786 -0.413245 -0.125846 0.144040
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 112.78%, TOTAL = 115.15%
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -163.9100603224
TWO ELECTRON ENERGY = 55.8254815038
NUCLEAR REPULSION ENERGY = 30.2792039568
------------------
TOTAL ENERGY = -77.8053748618
ELECTRON-ELECTRON POTENTIAL ENERGY = 55.8254815038
NUCLEUS-ELECTRON POTENTIAL ENERGY = -240.5827882665
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2792039568
------------------
TOTAL POTENTIAL ENERGY = -154.4781028059
TOTAL KINETIC ENERGY = 76.6727279441
VIRIAL RATIO (V/T) = 2.0147724875
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -52.2590967418
BARE H ENERGY= -163.9100603224
ELECTRONIC ENERGY = -108.0845785321
KINETIC ENERGY= 76.6727279441
N-N REPULSION= 30.2792039568
TOTAL ENERGY= -77.8053745752
SIGMA PART(1+2)= -100.9605490119
(K,V1,2)= 74.6670743610 -225.1009837749 49.4733604020
PI PART(1+2)= -7.1240295201
(K,V1,2)= 2.0056535831 -15.4818044916 6.3521213883
SIGMA SKELETON, ERROR= -70.6813450551 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.999854 0.999901 0.931360 0.679026 0.563739
2 0.999854 0.999901 0.931360 0.679026 0.563739
3 0.000073 0.000049 0.034320 0.160487 0.218131
4 0.000073 0.000049 0.034320 0.160487 0.218131
5 0.000073 0.000049 0.034320 0.160487 0.218131
6 0.000073 0.000049 0.034320 0.160487 0.218131
6 7 8
2.000000 2.000000 2.000000
1 0.645613 0.409400 0.998164
2 0.645613 0.409400 0.998164
3 0.177193 0.295300 0.000918
4 0.177193 0.295300 0.000918
5 0.177193 0.295300 0.000918
6 0.177193 0.295300 0.000918
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99668 1.98005
2 C 1 S 0.64770 0.35981
3 C 1 X 0.69761 0.62864
4 C 1 Y 0.52384 0.45941
5 C 1 Z 0.52309 0.48507
6 C 1 S 0.67730 0.40644
7 C 1 X 0.21931 0.39357
8 C 1 Y 0.44146 0.53466
9 C 1 Z 0.46497 0.49694
10 C 1 XX 0.01613 0.17918
11 C 1 YY 0.01932 0.16209
12 C 1 ZZ -0.01829 0.11387
13 C 1 XY 0.00783 0.01754
14 C 1 XZ 0.01010 0.01397
15 C 1 YZ 0.00000 0.00000
16 C 2 S 1.99668 1.98005
17 C 2 S 0.64770 0.35981
18 C 2 X 0.69761 0.62864
19 C 2 Y 0.52384 0.45941
20 C 2 Z 0.52309 0.48507
21 C 2 S 0.67730 0.40644
22 C 2 X 0.21931 0.39357
23 C 2 Y 0.44146 0.53466
24 C 2 Z 0.46497 0.49694
25 C 2 XX 0.01613 0.17918
26 C 2 YY 0.01932 0.16209
27 C 2 ZZ -0.01829 0.11387
28 C 2 XY 0.00783 0.01754
29 C 2 XZ 0.01010 0.01397
30 C 2 YZ 0.00000 0.00000
31 H 3 S 0.39516 0.38896
32 H 3 S 0.48241 0.48044
33 H 3 X 0.00088 0.00149
34 H 3 Y 0.00711 0.01148
35 H 3 Z 0.00092 0.00201
36 H 4 S 0.39516 0.38896
37 H 4 S 0.48241 0.48044
38 H 4 X 0.00088 0.00149
39 H 4 Y 0.00711 0.01148
40 H 4 Z 0.00092 0.00201
41 H 5 S 0.39516 0.38896
42 H 5 S 0.48241 0.48044
43 H 5 X 0.00088 0.00149
44 H 5 Y 0.00711 0.01148
45 H 5 Z 0.00092 0.00201
46 H 6 S 0.39516 0.38896
47 H 6 S 0.48241 0.48044
48 H 6 X 0.00088 0.00149
49 H 6 Y 0.00711 0.01148
50 H 6 Z 0.00092 0.00201
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 5.0359973
2 0.5697863 5.0359973
3 0.3640084 -0.0533722 0.5931641
4 -0.0533722 0.3640084 -0.0117208 0.5931641
5 0.3640084 -0.0533722 -0.0083277 0.0027201 0.5931641
6 -0.0533722 0.3640084 0.0027201 -0.0083277 -0.0117208
6
6 0.5931641
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.227056 -0.227056 6.231253 -0.231253
2 C 6.227056 -0.227056 6.231253 -0.231253
3 H 0.886472 0.113528 0.884373 0.115627
4 H 0.886472 0.113528 0.884373 0.115627
5 H 0.886472 0.113528 0.884373 0.115627
6 H 0.886472 0.113528 0.884373 0.115627
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.320 1.915 1 3 1.420 0.956 1 5 1.420 0.956
2 4 1.420 0.956 2 6 1.420 0.956
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.804 3.804 0.000
2 C 3.804 3.804 0.000
3 H 0.976 0.976 0.000
4 H 0.976 0.976 0.000
5 H 0.976 0.976 0.000
6 H 0.976 0.976 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 110.57%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 110.27%
BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 131.73%, TOTAL = 112.30%
----------------------
GRADIENT OF THE ENERGY
----------------------
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
SCHWARZ SCREENING SKIPPED 697 BLOCKS, COMPUTED 4996 BLOCKS
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 87.20%, TOTAL = 103.16%
NSERCH= 0 ENERGY= -77.8053749
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0203697 0.0000000 0.0000000
2 C 6.0 0.0203697 0.0000000 0.0000000
3 H 1.0 0.0035044 -0.1119266 0.0000000
4 H 1.0 -0.0035044 -0.1119266 0.0000000
5 H 1.0 0.0035044 0.1119266 0.0000000
6 H 1.0 -0.0035044 0.1119266 0.0000000
MAXIMUM GRADIENT = 0.1119266 RMS GRADIENT = 0.0532234
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.677402
TRIM/QA LAMBDA FOR NON-TS MODES = -0.41934900
TRIM/QA STEP HAS LENGTH = 0.300000
RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000
CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.93%
1NSERCH= 1
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6743199062 0.0000000000 0.0000000000
H 1.0 -1.0975362780 1.2713104655 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6743199062 0.0000000000 0.0000000000
C 6.0 -0.6743199062 0.0000000000 0.0000000000
H 1.0 1.0975362780 -1.2713104655 0.0000000000
H 1.0 -1.0975362780 -1.2713104655 0.0000000000
H 1.0 1.0975362780 1.2713104655 0.0000000000
H 1.0 -1.0975362780 1.2713104655 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3486398 * 1.3399039 * 2.1807578 *
2 C 1.3486398 * 0.0000000 2.1807578 * 1.3399039 *
3 H 1.3399039 * 2.1807578 * 0.0000000 2.1950726 *
4 H 2.1807578 * 1.3399039 * 2.1950726 * 0.0000000
5 H 1.3399039 * 2.1807578 * 2.5426209 * 3.3590571
6 H 2.1807578 * 1.3399039 * 3.3590571 2.5426209 *
H H
1 C 1.3399039 * 2.1807578 *
2 C 2.1807578 * 1.3399039 *
3 H 2.5426209 * 3.3590571
4 H 3.3590571 2.5426209 *
5 H 0.0000000 2.1950726 *
6 H 2.1950726 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.83%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 109278
22 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 118.25%, TOTAL = 104.55%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -77.867118494 -77.867118494 0.020679657 0.016966717
2 1 0 -77.870212870 -0.003094376 0.007567793 0.006140039
3 2 0 -77.870419660 -0.000206790 0.001818575 0.001459077
4 3 0 -77.870436966 -0.000017306 0.000215059 0.000326277
5 4 0 -77.870437555 -0.000000589 0.000096086 0.000079777
6 5 0 -77.870437578 -0.000000024 0.000012517 0.000006704
7 6 0 -77.870437579 0.000000000 0.000001563 0.000001216
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -77.8704375789 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 87.20%, TOTAL = 102.29%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 133.61%, TOTAL = 103.57%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 107.84%, TOTAL = 104.43%
NSERCH= 1 ENERGY= -77.8704376
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0175215 0.0000000 0.0000000
2 C 6.0 -0.0175215 0.0000000 0.0000000
3 H 1.0 0.0012171 -0.1055296 0.0000000
4 H 1.0 -0.0012171 -0.1055296 0.0000000
5 H 1.0 0.0012171 0.1055296 0.0000000
6 H 1.0 -0.0012171 0.1055296 0.0000000
MAXIMUM GRADIENT = 0.1055296 RMS GRADIENT = 0.0500921
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0650627171
PREDICTED ENERGY CHANGE WAS -0.0527418966 RATIO= 1.234
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 8.022933
TRIM/QA LAMBDA FOR NON-TS MODES = -0.47432964
TRIM/QA STEP HAS LENGTH = 0.424264
RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426
CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 104.33%
1NSERCH= 2
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6579923415 0.0000000000 0.0000000000
H 1.0 -1.0961230294 1.1596592528 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6579923415 0.0000000000 0.0000000000
C 6.0 -0.6579923415 0.0000000000 0.0000000000
H 1.0 1.0961230294 -1.1596592528 0.0000000000
H 1.0 -1.0961230294 -1.1596592528 0.0000000000
H 1.0 1.0961230294 1.1596592528 0.0000000000
H 1.0 -1.0961230294 1.1596592528 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3159847 * 1.2396645 * 2.1027911 *
2 C 1.3159847 * 0.0000000 2.1027911 * 1.2396645 *
3 H 1.2396645 * 2.1027911 * 0.0000000 2.1922461 *
4 H 2.1027911 * 1.2396645 * 2.1922461 * 0.0000000
5 H 1.2396645 * 2.1027911 * 2.3193185 * 3.1914231
6 H 2.1027911 * 1.2396645 * 3.1914231 2.3193185 *
H H
1 C 1.2396645 * 2.1027911 *
2 C 2.1027911 * 1.2396645 *
3 H 2.3193185 * 3.1914231
4 H 3.1914231 2.3193185 *
5 H 0.0000000 2.1922461 *
6 H 2.1922461 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.71%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 110592
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.03 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 78.32%, TOTAL = 101.19%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -77.946894452 -77.946894452 0.031605341 0.023131469
2 1 0 -77.951692547 -0.004798095 0.008280371 0.008860516
3 2 0 -77.952099793 -0.000407245 0.001339692 0.001284035
4 3 0 -77.952118205 -0.000018413 0.000385236 0.000280403
5 4 0 -77.952118790 -0.000000585 0.000098671 0.000079004
6 5 0 -77.952118814 -0.000000024 0.000007725 0.000007875
7 6 0 -77.952118815 0.000000000 0.000001824 0.000001278
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -77.9521188148 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 128.50%, TOTAL = 103.46%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.73%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 105.08%, TOTAL = 101.35%
NSERCH= 2 ENERGY= -77.9521188
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0211178 0.0000000 0.0000000
2 C 6.0 0.0211178 0.0000000 0.0000000
3 H 1.0 -0.0006133 -0.0859761 0.0000000
4 H 1.0 0.0006133 -0.0859761 0.0000000
5 H 1.0 -0.0006133 0.0859761 0.0000000
6 H 1.0 0.0006133 0.0859761 0.0000000
MAXIMUM GRADIENT = 0.0859761 RMS GRADIENT = 0.0411373
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0816812360
PREDICTED ENERGY CHANGE WAS -0.0877682202 RATIO= 0.931
NR STEP HAS LENGTH = 1.959033
RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.28%
1NSERCH= 3
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6668087193 0.0000000000 0.0000000000
H 1.0 -1.0998387714 1.0275641580 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6668087193 0.0000000000 0.0000000000
C 6.0 -0.6668087193 0.0000000000 0.0000000000
H 1.0 1.0998387714 -1.0275641580 0.0000000000
H 1.0 -1.0998387714 -1.0275641580 0.0000000000
H 1.0 1.0998387714 1.0275641580 0.0000000000
H 1.0 -1.0998387714 1.0275641580 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3336174 * 1.1150799 * 2.0437543 *
2 C 1.3336174 * 0.0000000 2.0437543 * 1.1150799 *
3 H 1.1150799 * 2.0437543 * 0.0000000 2.1996775 *
4 H 2.0437543 * 1.1150799 * 2.1996775 * 0.0000000
5 H 1.1150799 * 2.0437543 * 2.0551283 * 3.0103378
6 H 2.0437543 * 1.1150799 * 3.0103378 2.0551283 *
H H
1 C 1.1150799 * 2.0437543 *
2 C 2.0437543 * 1.1150799 *
3 H 2.0551283 * 3.0103378
4 H 3.0103378 2.0551283 *
5 H 0.0000000 2.1996775 *
6 H 2.1996775 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.87%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111639
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 114.13%, TOTAL = 101.83%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.006722162 -78.006722162 0.039457858 0.030262407
2 1 0 -78.015770917 -0.009048755 0.011231039 0.010909539
3 2 0 -78.016287325 -0.000516408 0.002633071 0.002261686
4 3 0 -78.016330701 -0.000043376 0.000497243 0.000442663
5 4 0 -78.016331718 -0.000001017 0.000124367 0.000102688
6 5 0 -78.016331752 -0.000000034 0.000009662 0.000011094
7 6 0 -78.016331753 -0.000000001 0.000002759 0.000002001
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0163317530 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 125.59%, TOTAL = 103.29%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 132.34%, TOTAL = 103.85%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 103.15%, TOTAL = 103.77%
NSERCH= 3 ENERGY= -78.0163318
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0297036 0.0000000 0.0000000
2 C 6.0 -0.0297036 0.0000000 0.0000000
3 H 1.0 -0.0143709 -0.0363329 0.0000000
4 H 1.0 0.0143709 -0.0363329 0.0000000
5 H 1.0 -0.0143709 0.0363329 0.0000000
6 H 1.0 0.0143709 0.0363329 0.0000000
MAXIMUM GRADIENT = 0.0363329 RMS GRADIENT = 0.0209112
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0642129382
PREDICTED ENERGY CHANGE WAS -0.0755202784 RATIO= 0.850
GDIIS STEP HAS LENGTH = 0.479613
RADIUS OF STEP TAKEN= 0.47961 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.73%
1NSERCH= 4
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6405384110 0.0000000000 0.0000000000
H 1.0 -1.1387569015 0.9082159666 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6405384110 0.0000000000 0.0000000000
C 6.0 -0.6405384110 0.0000000000 0.0000000000
H 1.0 1.1387569015 -0.9082159666 0.0000000000
H 1.0 -1.1387569015 -0.9082159666 0.0000000000
H 1.0 1.1387569015 0.9082159666 0.0000000000
H 1.0 -1.1387569015 0.9082159666 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.2810768 * 1.0358947 * 1.9976857 *
2 C 1.2810768 * 0.0000000 1.9976857 * 1.0358947 *
3 H 1.0358947 * 1.9976857 * 0.0000000 2.2775138 *
4 H 1.9976857 * 1.0358947 * 2.2775138 * 0.0000000
5 H 1.0358947 * 1.9976857 * 1.8164319 * 2.9131588 *
6 H 1.9976857 * 1.0358947 * 2.9131588 * 1.8164319 *
H H
1 C 1.0358947 * 1.9976857 *
2 C 1.9976857 * 1.0358947 *
3 H 1.8164319 * 2.9131588 *
4 H 2.9131588 * 1.8164319 *
5 H 0.0000000 2.2775138 *
6 H 2.2775138 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.40%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111998
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 116.14%, TOTAL = 104.10%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.023200015 -78.023200015 0.029415780 0.036028074
2 1 0 -78.029139025 -0.005939010 0.007992041 0.007059658
3 2 0 -78.029490596 -0.000351571 0.000899793 0.001607682
4 3 0 -78.029502613 -0.000012016 0.000248997 0.000116693
5 4 0 -78.029502796 -0.000000183 0.000037710 0.000032212
6 5 0 -78.029502801 -0.000000005 0.000005751 0.000005474
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0295028008 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 97.23%, TOTAL = 103.81%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 130.41%, TOTAL = 104.22%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 96.16%, TOTAL = 103.46%
NSERCH= 4 ENERGY= -78.0295028
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0129188 0.0000000 0.0000000
2 C 6.0 0.0129188 0.0000000 0.0000000
3 H 1.0 -0.0259983 0.0242497 0.0000000
4 H 1.0 0.0259983 0.0242497 0.0000000
5 H 1.0 -0.0259983 -0.0242497 0.0000000
6 H 1.0 0.0259983 -0.0242497 0.0000000
MAXIMUM GRADIENT = 0.0259983 RMS GRADIENT = 0.0173039
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0131710478
PREDICTED ENERGY CHANGE WAS -0.0199771141 RATIO= 0.659
GDIIS STEP HAS LENGTH = 0.145502
RADIUS OF STEP TAKEN= 0.14550 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.42%
1NSERCH= 5
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6486276285 0.0000000000 0.0000000000
H 1.0 -1.1669154350 0.9338378607 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6486276285 0.0000000000 0.0000000000
C 6.0 -0.6486276285 0.0000000000 0.0000000000
H 1.0 1.1669154350 -0.9338378607 0.0000000000
H 1.0 -1.1669154350 -0.9338378607 0.0000000000
H 1.0 1.1669154350 0.9338378607 0.0000000000
H 1.0 -1.1669154350 0.9338378607 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.2972553 * 1.0680241 * 2.0416292 *
2 C 1.2972553 * 0.0000000 2.0416292 * 1.0680241 *
3 H 1.0680241 * 2.0416292 * 0.0000000 2.3338309 *
4 H 2.0416292 * 1.0680241 * 2.3338309 * 0.0000000
5 H 1.0680241 * 2.0416292 * 1.8676757 * 2.9891435 *
6 H 2.0416292 * 1.0680241 * 2.9891435 * 1.8676757 *
H H
1 C 1.0680241 * 2.0416292 *
2 C 2.0416292 * 1.0680241 *
3 H 1.8676757 * 2.9891435 *
4 H 2.9891435 * 1.8676757 *
5 H 0.0000000 2.3338309 *
6 H 2.3338309 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.15%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111707
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 104.98%, TOTAL = 103.24%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.035405627 -78.035405627 0.012304828 0.009519804
2 1 0 -78.036124149 -0.000718522 0.002960373 0.002818991
3 2 0 -78.036170495 -0.000046346 0.000349001 0.000434060
4 3 0 -78.036171561 -0.000001066 0.000148565 0.000072307
5 4 0 -78.036171628 -0.000000067 0.000021610 0.000014402
6 5 0 -78.036171629 -0.000000002 0.000004431 0.000003487
7 6 0 -78.036171629 0.000000000 0.000000348 0.000000344
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0361716295 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 79.54%, TOTAL = 100.92%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 127.32%, TOTAL = 101.24%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.83%, TOTAL = 101.21%
NSERCH= 5 ENERGY= -78.0361716
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0132012 0.0000000 0.0000000
2 C 6.0 0.0132012 0.0000000 0.0000000
3 H 1.0 -0.0113376 0.0005320 0.0000000
4 H 1.0 0.0113376 0.0005320 0.0000000
5 H 1.0 -0.0113376 -0.0005320 0.0000000
6 H 1.0 0.0113376 -0.0005320 0.0000000
MAXIMUM GRADIENT = 0.0132012 RMS GRADIENT = 0.0069276
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0066688286
PREDICTED ENERGY CHANGE WAS -0.0053125876 RATIO= 1.255
GDIIS STEP HAS LENGTH = 0.214584
RADIUS OF STEP TAKEN= 0.21458 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.19%
1NSERCH= 6
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6632196601 0.0000000000 0.0000000000
H 1.0 -1.2192286367 0.9143332802 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6632196601 0.0000000000 0.0000000000
C 6.0 -0.6632196601 0.0000000000 0.0000000000
H 1.0 1.2192286367 -0.9143332802 0.0000000000
H 1.0 -1.2192286367 -0.9143332802 0.0000000000
H 1.0 1.2192286367 0.9143332802 0.0000000000
H 1.0 -1.2192286367 0.9143332802 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3264393 * 1.0701174 * 2.0927534 *
2 C 1.3264393 * 0.0000000 2.0927534 * 1.0701174 *
3 H 1.0701174 * 2.0927534 * 0.0000000 2.4384573 *
4 H 2.0927534 * 1.0701174 * 2.4384573 * 0.0000000
5 H 1.0701174 * 2.0927534 * 1.8286666 * 3.0479658
6 H 2.0927534 * 1.0701174 * 3.0479658 1.8286666 *
H H
1 C 1.0701174 * 2.0927534 *
2 C 2.0927534 * 1.0701174 *
3 H 1.8286666 * 3.0479658
4 H 3.0479658 1.8286666 *
5 H 0.0000000 2.4384573 *
6 H 2.4384573 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.99%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111345
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 91.92%, TOTAL = 100.58%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038115077 -78.038115077 0.005517119 0.008148556
2 1 0 -78.038553141 -0.000438064 0.002033967 0.001624324
3 2 0 -78.038581742 -0.000028601 0.000303097 0.000389601
4 3 0 -78.038582516 -0.000000774 0.000055608 0.000063339
5 4 0 -78.038582543 -0.000000027 0.000014459 0.000009843
6 5 0 -78.038582544 -0.000000001 0.000002917 0.000001997
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0385825442 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 127.88%, TOTAL = 101.43%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.42%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.09 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.09 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 104.54%, TOTAL = 100.71%
NSERCH= 6 ENERGY= -78.0385825
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0189469 0.0000000 0.0000000
2 C 6.0 -0.0189469 0.0000000 0.0000000
3 H 1.0 -0.0032835 0.0033536 0.0000000
4 H 1.0 0.0032835 0.0033536 0.0000000
5 H 1.0 -0.0032835 -0.0033536 0.0000000
6 H 1.0 0.0032835 -0.0033536 0.0000000
MAXIMUM GRADIENT = 0.0189469 RMS GRADIENT = 0.0066919
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0024109148
PREDICTED ENERGY CHANGE WAS -0.0020064070 RATIO= 1.202
GDIIS STEP HAS LENGTH = 0.038289
RADIUS OF STEP TAKEN= 0.03829 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.68%
1NSERCH= 7
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6566259454 0.0000000000 0.0000000000
H 1.0 -1.2282227555 0.9143515958 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6566259454 0.0000000000 0.0000000000
C 6.0 -0.6566259454 0.0000000000 0.0000000000
H 1.0 1.2282227555 -0.9143515958 0.0000000000
H 1.0 -1.2282227555 -0.9143515958 0.0000000000
H 1.0 1.2282227555 0.9143515958 0.0000000000
H 1.0 -1.2282227555 0.9143515958 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3132519 * 1.0783143 * 2.0949209 *
2 C 1.3132519 * 0.0000000 2.0949209 * 1.0783143 *
3 H 1.0783143 * 2.0949209 * 0.0000000 2.4564455 *
4 H 2.0949209 * 1.0783143 * 2.4564455 * 0.0000000
5 H 1.0783143 * 2.0949209 * 1.8287032 * 3.0623977
6 H 2.0949209 * 1.0783143 * 3.0623977 1.8287032 *
H H
1 C 1.0783143 * 2.0949209 *
2 C 2.0949209 * 1.0783143 *
3 H 1.8287032 * 3.0623977
4 H 3.0623977 1.8287032 *
5 H 0.0000000 2.4564455 *
6 H 2.4564455 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.51%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111271
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 114.29%, TOTAL = 100.94%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038666107 -78.038666107 0.003306869 0.002932189
2 1 0 -78.038795316 -0.000129209 0.001877826 0.000997235
3 2 0 -78.038805658 -0.000010342 0.000248503 0.000238812
4 3 0 -78.038805856 -0.000000198 0.000058718 0.000056309
5 4 0 -78.038805874 -0.000000018 0.000011956 0.000009156
6 5 0 -78.038805875 0.000000000 0.000002603 0.000001081
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0388058746 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 82.53%, TOTAL = 100.43%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 131.31%, TOTAL = 100.69%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 81.84%, TOTAL = 99.48%
NSERCH= 7 ENERGY= -78.0388059
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0065141 0.0000000 0.0000000
2 C 6.0 0.0065141 0.0000000 0.0000000
3 H 1.0 0.0013434 -0.0007020 0.0000000
4 H 1.0 -0.0013434 -0.0007020 0.0000000
5 H 1.0 0.0013434 0.0007020 0.0000000
6 H 1.0 -0.0013434 0.0007020 0.0000000
MAXIMUM GRADIENT = 0.0065141 RMS GRADIENT = 0.0022859
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0002233304
PREDICTED ENERGY CHANGE WAS -0.0003369281 RATIO= 0.663
GDIIS STEP HAS LENGTH = 0.015122
RADIUS OF STEP TAKEN= 0.01512 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.45%
1NSERCH= 8
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582677375 0.0000000000 0.0000000000
H 1.0 -1.2245279157 0.9153559588 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582677375 0.0000000000 0.0000000000
C 6.0 -0.6582677375 0.0000000000 0.0000000000
H 1.0 1.2245279157 -0.9153559588 0.0000000000
H 1.0 -1.2245279157 -0.9153559588 0.0000000000
H 1.0 1.2245279157 0.9153559588 0.0000000000
H 1.0 -1.2245279157 0.9153559588 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3165355 * 1.0763490 * 2.0935128 *
2 C 1.3165355 * 0.0000000 2.0935128 * 1.0763490 *
3 H 1.0763490 * 2.0935128 * 0.0000000 2.4490558 *
4 H 2.0935128 * 1.0763490 * 2.4490558 * 0.0000000
5 H 1.0763490 * 2.0935128 * 1.8307119 * 3.0576757
6 H 2.0935128 * 1.0763490 * 3.0576757 1.8307119 *
H H
1 C 1.0763490 * 2.0935128 *
2 C 2.0935128 * 1.0763490 *
3 H 1.8307119 * 3.0576757
4 H 3.0576757 1.8307119 *
5 H 0.0000000 2.4490558 *
6 H 2.4490558 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.28%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111300
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 114.05%, TOTAL = 99.68%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038831112 -78.038831112 0.000839473 0.000770899
2 1 0 -78.038840644 -0.000009531 0.000512881 0.000259944
3 2 0 -78.038841421 -0.000000777 0.000062238 0.000060045
4 3 0 -78.038841434 -0.000000013 0.000016629 0.000014708
5 4 0 -78.038841435 -0.000000001 0.000002962 0.000002049
6 5 0 -78.038841435 0.000000000 0.000000629 0.000000228
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0388414349 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 99.89%, TOTAL = 99.69%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 124.02%, TOTAL = 99.88%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 103.37%, TOTAL = 100.04%
NSERCH= 8 ENERGY= -78.0388414
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0001566 0.0000000 0.0000000
2 C 6.0 -0.0001566 0.0000000 0.0000000
3 H 1.0 -0.0000239 0.0000352 0.0000000
4 H 1.0 0.0000239 0.0000352 0.0000000
5 H 1.0 -0.0000239 -0.0000352 0.0000000
6 H 1.0 0.0000239 -0.0000352 0.0000000
MAXIMUM GRADIENT = 0.0001566 RMS GRADIENT = 0.0000559
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000355603
PREDICTED ENERGY CHANGE WAS -0.0000359274 RATIO= 0.990
GDIIS STEP HAS LENGTH = 0.000061
RADIUS OF STEP TAKEN= 0.00006 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.02%
1NSERCH= 9
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582525518 0.0000000000 0.0000000000
H 1.0 -1.2245331867 0.9153669464 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582525518 0.0000000000 0.0000000000
C 6.0 -0.6582525518 0.0000000000 0.0000000000
H 1.0 1.2245331867 -0.9153669464 0.0000000000
H 1.0 -1.2245331867 -0.9153669464 0.0000000000
H 1.0 1.2245331867 0.9153669464 0.0000000000
H 1.0 -1.2245331867 0.9153669464 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3165051 * 1.0763691 * 2.0935087 *
2 C 1.3165051 * 0.0000000 2.0935087 * 1.0763691 *
3 H 1.0763691 * 2.0935087 * 0.0000000 2.4490664 *
4 H 2.0935087 * 1.0763691 * 2.4490664 * 0.0000000
5 H 1.0763691 * 2.0935087 * 1.8307339 * 3.0576973
6 H 2.0935087 * 1.0763691 * 3.0576973 1.8307339 *
H H
1 C 1.0763691 * 2.0935087 *
2 C 2.0935087 * 1.0763691 *
3 H 1.8307339 * 3.0576973
4 H 3.0576973 1.8307339 *
5 H 0.0000000 2.4490664 *
6 H 2.4490664 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.89%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111300
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.03 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 78.05%, TOTAL = 99.37%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038841445 -78.038841445 0.000008232 0.000006517
2 1 0 -78.038841445 -0.000000001 0.000003836 0.000002139
3 2 0 -78.038841445 0.000000000 0.000000602 0.000000571
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0388414454 AFTER 3 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 96.41%, TOTAL = 99.34%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 132.79%, TOTAL = 99.58%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 103.54%, TOTAL = 99.74%
NSERCH= 9 ENERGY= -78.0388414
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000994 0.0000000 0.0000000
2 C 6.0 -0.0000994 0.0000000 0.0000000
3 H 1.0 -0.0000156 0.0000232 0.0000000
4 H 1.0 0.0000156 0.0000232 0.0000000
5 H 1.0 -0.0000156 -0.0000232 0.0000000
6 H 1.0 0.0000156 -0.0000232 0.0000000
MAXIMUM GRADIENT = 0.0000994 RMS GRADIENT = 0.0000356
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000000105
PREDICTED ENERGY CHANGE WAS -0.0000000105 RATIO= 1.003
GDIIS STEP HAS LENGTH = 0.000113
RADIUS OF STEP TAKEN= 0.00011 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.73%
1NSERCH= 10
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582250021 0.0000000000 0.0000000000
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 1.2245429550 -0.9153875876 0.0000000000
H 1.0 -1.2245429550 -0.9153875876 0.0000000000
H 1.0 1.2245429550 0.9153875876 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3164500 * 1.0764063 * 2.0935018 *
2 C 1.3164500 * 0.0000000 2.0935018 * 1.0764063 *
3 H 1.0764063 * 2.0935018 * 0.0000000 2.4490859 *
4 H 2.0935018 * 1.0764063 * 2.4490859 * 0.0000000
5 H 1.0764063 * 2.0935018 * 1.8307752 * 3.0577376
6 H 2.0935018 * 1.0764063 * 3.0577376 1.8307752 *
H H
1 C 1.0764063 * 2.0935018 *
2 C 2.0935018 * 1.0764063 *
3 H 1.8307752 * 3.0577376
4 H 3.0577376 1.8307752 *
5 H 0.0000000 2.4490859 *
6 H 2.4490859 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.61%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111301
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 116.92%, TOTAL = 99.99%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038841451 -78.038841451 0.000015046 0.000011897
2 1 0 -78.038841453 -0.000000002 0.000006952 0.000003855
3 2 0 -78.038841453 0.000000000 0.000001078 0.000001009
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -78.0388414528 AFTER 3 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 95.65%, TOTAL = 99.95%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 131.89%, TOTAL = 100.15%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.06 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 82.06%, TOTAL = 99.44%
NSERCH= 10 ENERGY= -78.0388415
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000048 0.0000000 0.0000000
2 C 6.0 0.0000048 0.0000000 0.0000000
3 H 1.0 -0.0000002 0.0000009 0.0000000
4 H 1.0 0.0000002 0.0000009 0.0000000
5 H 1.0 -0.0000002 -0.0000009 0.0000000
6 H 1.0 0.0000002 -0.0000009 0.0000000
MAXIMUM GRADIENT = 0.0000048 RMS GRADIENT = 0.0000016
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
ethene
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582250021 0.0000000000 0.0000000000
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 1.2245429550 -0.9153875876 0.0000000000
H 1.0 -1.2245429550 -0.9153875876 0.0000000000
H 1.0 1.2245429550 0.9153875876 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3164500 * 1.0764063 * 2.0935018 *
2 C 1.3164500 * 0.0000000 2.0935018 * 1.0764063 *
3 H 1.0764063 * 2.0935018 * 0.0000000 2.4490859 *
4 H 2.0935018 * 1.0764063 * 2.4490859 * 0.0000000
5 H 1.0764063 * 2.0935018 * 1.8307752 * 3.0577376
6 H 2.0935018 * 1.0764063 * 3.0577376 1.8307752 *
H H
1 C 1.0764063 * 2.0935018 *
2 C 2.0935018 * 1.0764063 *
3 H 1.8307752 * 3.0577376
4 H 3.0577376 1.8307752 *
5 H 0.0000000 2.4490859 *
6 H 2.4490859 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 33.6926493139
ELECTRONIC ENERGY = -111.7314907667
TOTAL ENERGY = -78.0388414528
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-11.2245 -11.2227 -1.0333 -0.7886 -0.6399
AG B3U AG B3U B2U
1 C 1 S 0.703748 0.704266 -0.158461 -0.119976 0.000000
2 C 1 S 0.019157 0.019611 0.299918 0.234177 0.000000
3 C 1 X 0.000179 -0.000083 -0.112329 0.164672 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.316597
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S -0.005247 -0.011148 0.221943 0.228377 0.000000
7 C 1 X -0.000663 0.001851 -0.009213 0.057647 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.120642
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.001219 -0.000773 0.014349 -0.004602 0.000000
11 C 1 YY -0.001572 -0.000923 -0.004670 0.013371 0.000000
12 C 1 ZZ -0.001856 -0.001756 -0.012860 -0.010511 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.007321
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.703748 -0.704266 -0.158461 0.119976 0.000000
17 C 2 S 0.019157 -0.019611 0.299918 -0.234177 0.000000
18 C 2 X -0.000179 -0.000083 0.112329 0.164672 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.316597
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S -0.005247 0.011148 0.221943 -0.228377 0.000000
22 C 2 X 0.000663 0.001851 0.009213 0.057647 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.120642
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.001219 0.000773 0.014349 0.004602 0.000000
26 C 2 YY -0.001572 0.000923 -0.004670 -0.013371 0.000000
27 C 2 ZZ -0.001856 0.001756 -0.012860 0.010511 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.007321
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S -0.000174 -0.000188 0.085525 0.149819 -0.159266
32 H 3 S 0.001428 0.001381 0.020572 0.075950 -0.115849
33 H 3 X -0.000030 0.000135 -0.005872 -0.004661 0.006552
34 H 3 Y -0.000102 -0.000251 0.007493 0.010391 -0.006303
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S -0.000174 0.000188 0.085525 -0.149819 -0.159266
37 H 4 S 0.001428 -0.001381 0.020572 -0.075950 -0.115849
38 H 4 X 0.000030 0.000135 0.005872 -0.004661 -0.006552
39 H 4 Y -0.000102 0.000251 0.007493 -0.010391 -0.006303
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S -0.000174 -0.000188 0.085525 0.149819 0.159266
42 H 5 S 0.001428 0.001381 0.020572 0.075950 0.115849
43 H 5 X -0.000030 0.000135 -0.005872 -0.004661 -0.006552
44 H 5 Y 0.000102 0.000251 -0.007493 -0.010391 -0.006303
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S -0.000174 0.000188 0.085525 -0.149819 0.159266
47 H 6 S 0.001428 -0.001381 0.020572 -0.075950 0.115849
48 H 6 X 0.000030 0.000135 0.005872 -0.004661 0.006552
49 H 6 Y 0.000102 -0.000251 -0.007493 0.010391 -0.006303
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-0.5851 -0.5003 -0.3745 0.1828 0.2664
AG B1G B1U B2G AG
1 C 1 S 0.012013 0.000000 0.000000 0.000000 -0.077473
2 C 1 S -0.027258 0.000000 0.000000 0.000000 0.079197
3 C 1 X 0.406329 0.000000 0.000000 0.000000 0.144819
4 C 1 Y 0.000000 0.300053 0.000000 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.374609 0.339840 0.000000
6 C 1 S 0.007701 0.000000 0.000000 0.000000 1.501850
7 C 1 X 0.146971 0.000000 0.000000 0.000000 0.651375
8 C 1 Y 0.000000 0.181282 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.301213 0.736565 0.000000
10 C 1 XX -0.013791 0.000000 0.000000 0.000000 0.004239
11 C 1 YY 0.023561 0.000000 0.000000 0.000000 -0.006899
12 C 1 ZZ -0.001174 0.000000 0.000000 0.000000 -0.004684
13 C 1 XY 0.000000 0.031716 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.026684 0.022046 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.012013 0.000000 0.000000 0.000000 -0.077473
17 C 2 S -0.027258 0.000000 0.000000 0.000000 0.079197
18 C 2 X -0.406329 0.000000 0.000000 0.000000 -0.144819
19 C 2 Y 0.000000 -0.300053 0.000000 0.000000 0.000000
20 C 2 Z 0.000000 0.000000 0.374609 -0.339840 0.000000
21 C 2 S 0.007701 0.000000 0.000000 0.000000 1.501850
22 C 2 X -0.146971 0.000000 0.000000 0.000000 -0.651375
23 C 2 Y 0.000000 -0.181282 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.301213 -0.736565 0.000000
25 C 2 XX -0.013791 0.000000 0.000000 0.000000 0.004239
26 C 2 YY 0.023561 0.000000 0.000000 0.000000 -0.006899
27 C 2 ZZ -0.001174 0.000000 0.000000 0.000000 -0.004684
28 C 2 XY 0.000000 0.031716 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.026684 0.022046 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.126171 -0.191627 0.000000 0.000000 -0.012747
32 H 3 S 0.105844 -0.167128 0.000000 0.000000 -1.042259
33 H 3 X 0.002108 0.005092 0.000000 0.000000 0.006679
34 H 3 Y 0.006785 -0.005637 0.000000 0.000000 -0.000086
35 H 3 Z 0.000000 0.000000 0.008412 0.014036 0.000000
36 H 4 S 0.126171 0.191627 0.000000 0.000000 -0.012747
37 H 4 S 0.105844 0.167128 0.000000 0.000000 -1.042259
38 H 4 X -0.002108 0.005092 0.000000 0.000000 -0.006679
39 H 4 Y 0.006785 0.005637 0.000000 0.000000 -0.000086
40 H 4 Z 0.000000 0.000000 0.008412 -0.014036 0.000000
41 H 5 S 0.126171 0.191627 0.000000 0.000000 -0.012747
42 H 5 S 0.105844 0.167128 0.000000 0.000000 -1.042259
43 H 5 X 0.002108 -0.005092 0.000000 0.000000 0.006679
44 H 5 Y -0.006785 -0.005637 0.000000 0.000000 0.000086
45 H 5 Z 0.000000 0.000000 0.008412 0.014036 0.000000
46 H 6 S 0.126171 -0.191627 0.000000 0.000000 -0.012747
47 H 6 S 0.105844 -0.167128 0.000000 0.000000 -1.042259
48 H 6 X -0.002108 -0.005092 0.000000 0.000000 -0.006679
49 H 6 Y -0.006785 0.005637 0.000000 0.000000 0.000086
50 H 6 Z 0.000000 0.000000 0.008412 -0.014036 0.000000
11 12 13 14 15
0.2931 0.3112 0.3921 0.4957 0.6561
B2U B3U B1G B3U AG
1 C 1 S 0.000000 -0.107703 0.000000 -0.065567 0.024097
2 C 1 S 0.000000 0.099134 0.000000 0.000598 0.212258
3 C 1 X 0.000000 0.100998 0.000000 -0.127037 -0.534950
4 C 1 Y 0.252599 0.000000 0.247947 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S 0.000000 1.963700 0.000000 3.188323 0.180749
7 C 1 X 0.000000 0.159797 0.000000 -3.025175 1.018572
8 C 1 Y 0.803941 0.000000 1.951295 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.000000 -0.003378 0.000000 0.005393 0.079727
11 C 1 YY 0.000000 0.002315 0.000000 0.024184 -0.006474
12 C 1 ZZ 0.000000 -0.011509 0.000000 -0.011888 0.001324
13 C 1 XY -0.021777 0.000000 0.024745 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.107703 0.000000 0.065567 0.024097
17 C 2 S 0.000000 -0.099134 0.000000 -0.000598 0.212258
18 C 2 X 0.000000 0.100998 0.000000 -0.127037 0.534950
19 C 2 Y 0.252599 0.000000 -0.247947 0.000000 0.000000
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S 0.000000 -1.963700 0.000000 -3.188323 0.180749
22 C 2 X 0.000000 0.159797 0.000000 -3.025175 -1.018572
23 C 2 Y 0.803941 0.000000 -1.951295 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000000 0.003378 0.000000 -0.005393 0.079727
26 C 2 YY 0.000000 -0.002315 0.000000 -0.024184 -0.006474
27 C 2 ZZ 0.000000 0.011509 0.000000 0.011888 0.001324
28 C 2 XY 0.021777 0.000000 0.024745 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.040384 -0.014617 -0.039200 0.080722 -0.094990
32 H 3 S 1.100567 -1.087767 1.666937 0.584452 -0.061551
33 H 3 X 0.003330 0.000439 -0.008713 -0.006039 0.031358
34 H 3 Y 0.003178 -0.001525 0.006845 -0.006240 -0.008729
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S 0.040384 0.014617 0.039200 -0.080722 -0.094990
37 H 4 S 1.100567 1.087767 -1.666937 -0.584452 -0.061551
38 H 4 X -0.003330 0.000439 -0.008713 -0.006039 -0.031358
39 H 4 Y 0.003178 0.001525 -0.006845 0.006240 -0.008729
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S -0.040384 -0.014617 0.039200 0.080722 -0.094990
42 H 5 S -1.100567 -1.087767 -1.666937 0.584452 -0.061551
43 H 5 X -0.003330 0.000439 0.008713 -0.006039 0.031358
44 H 5 Y 0.003178 0.001525 0.006845 0.006240 0.008729
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S -0.040384 0.014617 -0.039200 -0.080722 -0.094990
47 H 6 S -1.100567 1.087767 1.666937 -0.584452 -0.061551
48 H 6 X 0.003330 0.000439 0.008713 -0.006039 -0.031358
49 H 6 Y 0.003178 -0.001525 -0.006845 -0.006240 0.008729
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 17 18
0.7641 0.7725 0.8511
B2U B1U AG
1 C 1 S 0.000000 0.000000 -0.041741
2 C 1 S 0.000000 0.000000 -0.769043
3 C 1 X 0.000000 0.000000 0.002752
4 C 1 Y -0.394504 0.000000 0.000000
5 C 1 Z 0.000000 0.735142 0.000000
6 C 1 S 0.000000 0.000000 1.505023
7 C 1 X 0.000000 0.000000 0.360520
8 C 1 Y 0.770561 0.000000 0.000000
9 C 1 Z 0.000000 -0.641132 0.000000
10 C 1 XX 0.000000 0.000000 -0.095510
11 C 1 YY 0.000000 0.000000 -0.173073
12 C 1 ZZ 0.000000 0.000000 0.042738
13 C 1 XY -0.083016 0.000000 0.000000
14 C 1 XZ 0.000000 -0.069938 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000000 -0.041741
17 C 2 S 0.000000 0.000000 -0.769043
18 C 2 X 0.000000 0.000000 -0.002752
19 C 2 Y -0.394504 0.000000 0.000000
20 C 2 Z 0.000000 0.735142 0.000000
21 C 2 S 0.000000 0.000000 1.505023
22 C 2 X 0.000000 0.000000 -0.360520
23 C 2 Y 0.770561 0.000000 0.000000
24 C 2 Z 0.000000 -0.641132 0.000000
25 C 2 XX 0.000000 0.000000 -0.095510
26 C 2 YY 0.000000 0.000000 -0.173073
27 C 2 ZZ 0.000000 0.000000 0.042738
28 C 2 XY 0.083016 0.000000 0.000000
29 C 2 XZ 0.000000 0.069938 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000
31 H 3 S 0.385751 0.000000 -0.383023
32 H 3 S 0.074761 0.000000 -0.237745
33 H 3 X 0.020271 0.000000 -0.005159
34 H 3 Y 0.023929 0.000000 0.021516
35 H 3 Z 0.000000 0.006087 0.000000
36 H 4 S 0.385751 0.000000 -0.383023
37 H 4 S 0.074761 0.000000 -0.237745
38 H 4 X -0.020271 0.000000 0.005159
39 H 4 Y 0.023929 0.000000 0.021516
40 H 4 Z 0.000000 0.006087 0.000000
41 H 5 S -0.385751 0.000000 -0.383023
42 H 5 S -0.074761 0.000000 -0.237745
43 H 5 X -0.020271 0.000000 -0.005159
44 H 5 Y 0.023929 0.000000 -0.021516
45 H 5 Z 0.000000 0.006087 0.000000
46 H 6 S -0.385751 0.000000 -0.383023
47 H 6 S -0.074761 0.000000 -0.237745
48 H 6 X 0.020271 0.000000 0.005159
49 H 6 Y 0.023929 0.000000 -0.021516
50 H 6 Z 0.000000 0.006087 0.000000
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -170.7250926484
TWO ELECTRON ENERGY = 58.9936018817
NUCLEAR REPULSION ENERGY = 33.6926493139
------------------
TOTAL ENERGY = -78.0388414528
ELECTRON-ELECTRON POTENTIAL ENERGY = 58.9936018817
NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.7103556615
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6926493139
------------------
TOTAL POTENTIAL ENERGY = -156.0241044659
TOTAL KINETIC ENERGY = 77.9852630131
VIRIAL RATIO (V/T) = 2.0006870329
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -52.7379011808
BARE H ENERGY= -170.7250926484
ELECTRONIC ENERGY = -111.7314969146
KINETIC ENERGY= 77.9852630131
N-N REPULSION= 33.6926493139
TOTAL ENERGY= -78.0388476007
SIGMA PART(1+2)= -104.4968591046
(K,V1,2)= 76.0331077940 -233.0379542029 52.5079873043
PI PART(1+2)= -7.2346378100
(K,V1,2)= 1.9521552191 -15.6724014586 6.4856084295
SIGMA SKELETON, ERROR= -70.8042097907 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.999554 0.999739 0.863528 0.613189 0.587376
2 0.999554 0.999739 0.863528 0.613189 0.587376
3 0.000223 0.000131 0.068236 0.193406 0.206312
4 0.000223 0.000131 0.068236 0.193406 0.206312
5 0.000223 0.000131 0.068236 0.193406 0.206312
6 0.000223 0.000131 0.068236 0.193406 0.206312
6 7 8
2.000000 2.000000 2.000000
1 0.725768 0.469875 0.995336
2 0.725768 0.469875 0.995336
3 0.137116 0.265062 0.002332
4 0.137116 0.265062 0.002332
5 0.137116 0.265062 0.002332
6 0.137116 0.265062 0.002332
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99659 1.98129
2 C 1 S 0.66739 0.35150
3 C 1 X 0.76063 0.66321
4 C 1 Y 0.70421 0.60845
5 C 1 Z 0.50735 0.46833
6 C 1 S 0.55583 0.32809
7 C 1 X 0.21349 0.36472
8 C 1 Y 0.33657 0.46064
9 C 1 Z 0.47963 0.50314
10 C 1 XX 0.01773 0.18300
11 C 1 YY 0.01018 0.16210
12 C 1 ZZ -0.02006 0.10120
13 C 1 XY 0.01648 0.03376
14 C 1 XZ 0.00835 0.01306
15 C 1 YZ 0.00000 0.00000
16 C 2 S 1.99659 1.98129
17 C 2 S 0.66739 0.35150
18 C 2 X 0.76063 0.66321
19 C 2 Y 0.70421 0.60845
20 C 2 Z 0.50735 0.46833
21 C 2 S 0.55583 0.32809
22 C 2 X 0.21349 0.36472
23 C 2 Y 0.33657 0.46064
24 C 2 Z 0.47963 0.50314
25 C 2 XX 0.01773 0.18300
26 C 2 YY 0.01018 0.16210
27 C 2 ZZ -0.02006 0.10120
28 C 2 XY 0.01648 0.03376
29 C 2 XZ 0.00835 0.01306
30 C 2 YZ 0.00000 0.00000
31 H 3 S 0.53513 0.49265
32 H 3 S 0.32398 0.36167
33 H 3 X 0.00383 0.00933
34 H 3 Y 0.00755 0.01738
35 H 3 Z 0.00233 0.00773
36 H 4 S 0.53513 0.49265
37 H 4 S 0.32398 0.36167
38 H 4 X 0.00383 0.00933
39 H 4 Y 0.00755 0.01738
40 H 4 Z 0.00233 0.00773
41 H 5 S 0.53513 0.49265
42 H 5 S 0.32398 0.36167
43 H 5 X 0.00383 0.00933
44 H 5 Y 0.00755 0.01738
45 H 5 Z 0.00233 0.00773
46 H 6 S 0.53513 0.49265
47 H 6 S 0.32398 0.36167
48 H 6 X 0.00383 0.00933
49 H 6 Y 0.00755 0.01738
50 H 6 Z 0.00233 0.00773
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.8707941
2 0.6448725 4.8707941
3 0.4100019 -0.0406521 0.5366725
4 -0.0406521 0.4100019 -0.0047323 0.5366725
5 0.4100019 -0.0406521 -0.0318079 0.0033349 0.5366725
6 -0.0406521 0.4100019 0.0033349 -0.0318079 -0.0047323
6
6 0.5366725
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.254366 -0.254366 6.222494 -0.222494
2 C 6.254366 -0.254366 6.222494 -0.222494
3 H 0.872817 0.127183 0.888753 0.111247
4 H 0.872817 0.127183 0.888753 0.111247
5 H 0.872817 0.127183 0.888753 0.111247
6 H 0.872817 0.127183 0.888753 0.111247
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.316 1.969 1 3 1.076 0.975 1 5 1.076 0.975
2 4 1.076 0.975 2 6 1.076 0.975
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.893 3.893 0.000
2 C 3.893 3.893 0.000
3 H 0.958 0.958 0.000
4 H 0.958 0.958 0.000
5 H 0.958 0.958 0.000
6 H 0.958 0.958 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 229.92%, TOTAL = 99.90%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.88%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.0388414528
-4.756570055E-06 0.000000000E+00 0.000000000E+00 4.756570055E-06 0.000000000E+00
0.000000000E+00-1.794098796E-07 9.449353728E-07 0.000000000E+00 1.794098796E-07
9.449353728E-07 0.000000000E+00-1.794098796E-07-9.449353728E-07 0.000000000E+00
1.794098796E-07-9.449353728E-07 0.000000000E+00
4.515083418E-15 0.000000000E+00-3.692858540E-33
......END OF GEOMETRY SEARCH......
CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.86%
I/O STATISTICS:
DATA READ TOTAL = 55.773 MB, DATA WRITTEN TOTAL = 14.387 MB
1065726 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF FIREFLY TERMINATED NORMALLY 21:09:21 LT 7-JUL-2012
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