IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
uyvftfvuvgvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtu
ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCgvuihbhbyguyvafbiywhnif3hWQCHJFN
VLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
uyvftfvuvgvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtu
ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvgvuihbhby
guyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWvuihbhbyguyv266advadvavadvaddv.jpg]a
cscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvagvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG
IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxr
s6rtuini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvagvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG
IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdx
rs6rtuini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvagvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG
IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNNVLKFNFNVLKFNCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBH
FLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
uyvftfvuvgvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtu
ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvagvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG
IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
uyvftfvuvgvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtu
ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvv
FVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
W WH
K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA Vvadvadd
v.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvv
FVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
W WH
K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA VFVJVGUH
FQIBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIgvuihbhbyguyva
fbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHF
QIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
uyvftfvuvgvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtu
ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvv
FVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
W WH
K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA VVgwrgwr
gwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
W WH
K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA VBVIadvH
AG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
W WH
K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA Vjwncjsc
b ic
jwbivc i vci
CMKho NDAJBaimp_2.51.330e(3)CNad266advadvavadvaddv.jpg]acscb kshguy ysdtvginhoho
vt266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
uyvftfvuvgvuihbhbyguyv266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtu
ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvv
FVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
W WH
K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA VJVISBFJ
BUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
6636.
******************************************
Gaussian 03: IA32W-G03RevC.01 3-Apr-2004
11-May-2013
******************************************
%chk=D:\acetat.chk
Default route: MaxDisk=2000MB
----------------------------# mp2/6-31g geom=connectivity
----------------------------1/38=1,57=2/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2,27=262144000/1;
9/16=-3,27=262144000/6;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
------------------Title Card Required
------------------Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
-0.06184 -1.43163 0.
C
-0.06184 0.08838 0.
O
-1.11784 0.69838 0.
O
1.11616 0.76838 0.
H
0.96616 -1.79563 0.
H
-0.57584 -1.79563 0.89
H
-0.57584 -1.79563 -0.89
H
0.94116 1.71238 0.
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.061844 -1.431625
0.000000
2
6
0
-0.061844
0.088375
0.000000
3
8
0
-1.117844
0.698375
0.000000
4
8
0
1.116156
0.768375
0.000000
5
1
0
0.966156 -1.795625
0.000000
6
1
0
-0.575844 -1.795625
0.890000
7
1
0
-0.575844 -1.795625 -0.890000
8
1
0
0.941156
1.712375
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.520000 0.000000
3 O
2.377401 1.219523 0.000000
4 O
2.495533 1.360178 2.235096 0.000000
5 H
1.090541 2.146215 3.250091 2.568384 0.000000
6 H
1.090317 2.146102 2.702943 3.198290 1.780411
7 H
1.090317 2.146102 2.702943 3.198290 1.780411
8 H
3.300113 1.908765 2.295142 0.960084 3.508089
6
7
8
6 H
0.000000
7 H
1.780000 0.000000
8 H
3.924214 3.924214 0.000000
Stoichiometry
C2H4O2
Framework group CS[SG(C2H2O2),X(H2)]
Deg. of freedom
12
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup CS
NOp 2
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.871485 -1.137492
0.000000
2
6
0
0.000000
0.107865
0.000000
3
8
0
-0.515454
1.213099
0.000000
4
8
0
1.355026 -0.010403
0.000000
5
1
0
-0.237929 -2.025121
0.000000
6
1
0
-1.501310 -1.141022
0.890000
7
1
0
-1.501310 -1.141022 -0.890000
8
1
0
1.752885
0.863364
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
11.8234540
8.8101768
5.2147338
Standard basis: 6-31G (6D, 7F)
There are
34 symmetry adapted basis functions of A' symmetry.
There are
10 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
44 basis functions, 104 primitive gaussians,
44 cartesian basis functio
ns
16 alpha electrons
16 beta electrons
nuclear repulsion energy
120.1470091740 Hartrees.
NAtoms=
8 NActive=
8 NUniq=
7 SFac= 1.40D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis=
44 RedAO= T NBF=
34
10
NBsUse=
44 1.00D-06 NBFU=
34
10
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A") (A') (A") (A') (A") (A')
Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A")
(A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
(A') (A') (A") (A') (A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq=
959022.
SCF Done: E(RHF) = -227.695674791
A.U. after 13 cycles
Convg =
0.2901D-08
-V/T = 2.0003
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
5
6
7
8
Sum of
Atomic
H
0.198050
H
0.216117
H
0.216117
H
0.439474
Mulliken charges= 0.00000
charges with hydrogens summed into heavy atoms:
1
1 C
0.116471
2 C
0.716863
3 O -0.554887
4 O -0.278446
5 H
0.000000
6 H
0.000000
7 H
0.000000
8 H
0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 259.3362
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.4347
Y=
-1.7088
Z=
0.0000 Tot=
1.7632
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.1335 YY= -25.7303 ZZ= -23.0486
XY=
6.7019 XZ=
0.0000 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
0.8373 YY=
-1.7596 ZZ=
0.9222
XY=
6.7019 XZ=
0.0000 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
5.9228 YYY=
-2.4730 ZZZ=
0.0000 XYY=
6.2097
XXY=
5.8258 XXZ=
0.0000 XZZ=
-0.2437 YZZ=
1.0628
YYZ=
0.0000 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -131.5382 YYYY= -145.6250 ZZZZ= -25.5389 XXXY=
1.1716
XXXZ=
0.0000 YYYX=
-9.7130 YYYZ=
0.0000 ZZZX=
0.0000
ZZZY=
0.0000 XXYY= -42.7768 XXZZ= -26.2947 YYZZ= -28.0711
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
-3.3273
N-N= 1.201470091740D+02 E-N=-7.767512941877D+02 KE= 2.276256397351D+02
Symmetry A' KE= 2.175313883192D+02
Symmetry A" KE= 1.009425141591D+01
1|1|UNPC-UNK|SP|RMP2-FC|6-31G|C2H4O2|PCUSER|11-May-2013|0||# MP2/6-31G
GEOM=CONNECTIVITY||Title Card Required||0,1|C,0,-0.06184375,-1.431625
,0.|C,0,-0.06184375,0.088375,0.|O,0,-1.11784375,0.698375,0.|O,0,1.1161
5625,0.768375,0.|H,0,0.96615625,-1.795625,0.|H,0,-0.57584375,-1.795625
,0.89|H,0,-0.57584375,-1.795625,-0.89|H,0,0.94115625,1.712375,0.||Vers
ion=IA32W-G03RevC.01|State=1-A'|HF=-227.6956748|MP2=-228.1227965|RMSD=
2.901e-009|PG=CS [SG(C2H2O2),X(H2)]||@
THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES
BUT IN HAVING NEW EYES.
-- MARCEL PROUST
Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds.
File lengths (MBytes): RWF=
11 Int=
0 D2E=
0 Chk=
1
Normal termination of Gaussian 03 at Sat May 11 07:42:22 2013.
Entering Link 1 = C:\G03W\l1.exe PID=
6472.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
7 Scr=
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.35
estimate D2E/DX2
R(1,3)
1.0888
estimate D2E/DX2
!
! R2
!
! R3
R(1,4)
1.0892
estimate D2E/DX2
R(2,5)
1.0897
estimate D2E/DX2
R(2,6)
1.0892
estimate D2E/DX2
A(2,1,3)
121.9384
estimate D2E/DX2
A(2,1,4)
121.866
estimate D2E/DX2
A(3,1,4)
116.1956
estimate D2E/DX2
A(1,2,5)
121.9106
estimate D2E/DX2
A(1,2,6)
121.866
estimate D2E/DX2
A(5,2,6)
116.2234
estimate D2E/DX2
D(3,1,2,5)
180.0
estimate D2E/DX2
D(3,1,2,6)
0.0
estimate D2E/DX2
D(4,1,2,5)
0.0
estimate D2E/DX2
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! D1
!
! D2
!
! D3
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000063 -0.675000
0.000000
2
6
0
0.000063
0.675000
0.000000
3
1
0
0.924063 -1.251000
0.000000
4
1
0
-0.924938 -1.250000
0.000000
5
1
0
-0.924938
1.251000
0.000000
6
1
0
0.925063
1.250000
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.350000 0.000000
3 H
1.088831 2.136177 0.000000
4 H
1.089151 2.135708 1.849000 0.000000
5 H
2.136610 1.089679 3.111078 2.501000 0.000000
6 H
2.135708 1.089151 2.501000 3.110064 1.850000
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------
Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000062
0.675000
0.000000
2
6
0
0.000063 -0.675000
0.000000
3
1
0
0.924063
1.251000
0.000000
4
1
0
-0.924938
1.250000
0.000000
5
1
0
-0.924938 -1.251000
0.000000
6
1
0
0.925063 -1.250000
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
146.5963964
29.3161170
24.4305366
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.3445882701 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 0.645D+00 DiagD=T ESCF=
1.973278 Diff=-0.236D+01 RMSDP= 0.408D+
00.
It= 2 PL= 0.439D-01 DiagD=T ESCF=
0.848519 Diff=-0.112D+01 RMSDP= 0.833D02.
It= 3 PL= 0.124D-01 DiagD=F ESCF=
0.762300 Diff=-0.862D-01 RMSDP= 0.374D02.
It= 4 PL= 0.129D-02 DiagD=F ESCF=
0.749438 Diff=-0.129D-01 RMSDP= 0.366D03.
It= 5 PL= 0.658D-03 DiagD=F ESCF=
0.753211 Diff= 0.377D-02 RMSDP= 0.169D03.
3-point extrapolation.
It= 6 PL= 0.333D-03 DiagD=F ESCF=
0.753181 Diff=-0.294D-04 RMSDP= 0.158D03.
It= 7 PL= 0.511D-02 DiagD=F ESCF=
0.750708 Diff=-0.247D-02 RMSDP= 0.130D02.
It= 8 PL= 0.259D-02 DiagD=F ESCF=
0.753683 Diff= 0.298D-02 RMSDP= 0.616D03.
It= 9 PL= 0.128D-02 DiagD=F ESCF=
0.753292 Diff=-0.391D-03 RMSDP= 0.584D03.
It= 10 PL= 0.321D-04 DiagD=F ESCF=
0.753056 Diff=-0.236D-03 RMSDP= 0.884D05.
It= 11 PL= 0.858D-05 DiagD=F ESCF=
0.753173 Diff= 0.116D-03 RMSDP= 0.221D05.
It= 12 PL= 0.305D-05 DiagD=F ESCF=
0.753173 Diff=-0.484D-08 RMSDP= 0.130D05.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.037422878 RMS
0.010218768
Search for a local minimum.
Step number 1 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
RFO step: Lambda= 6.58196514D-04.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02018333 RMS(Int)= 0.00005262
Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.55113 -0.03742 0.00000 -0.06792 -0.06792 2.48321
R2
2.05759 -0.00290 0.00000 -0.00824 -0.00824 2.04935
R3
2.05820 -0.00308 0.00000 -0.00877 -0.00877 2.04943
R4
2.05920 -0.00344 0.00000 -0.00983 -0.00983 2.04936
R5
2.05820 -0.00310 0.00000 -0.00882 -0.00882 2.04937
A1
2.12823 0.00128 0.00000 0.00803 0.00803 2.13625
A2
2.12696 0.00141 0.00000 0.00884 0.00884 2.13581
A3
2.02800 -0.00269 0.00000 -0.01687 -0.01687 2.01112
A4
2.12774 0.00132 0.00000 0.00826 0.00826 2.13600
A5
2.12696 0.00142 0.00000 0.00893 0.00893 2.13589
A6
2.02848 -0.00274 0.00000 -0.01718 -0.01718 2.01130
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
Maximum Force
0.037423
0.000450
NO
RMS
Force
0.010219
0.000300
NO
Maximum Displacement
0.034013
0.001800
NO
RMS
Displacement
0.020228
0.001200
NO
Predicted change in Energy=-1.398123D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000202 -0.657001
0.000000
2
6
0
0.000070
0.657059
0.000000
3
1
0
0.915341 -1.238252
0.000000
4
1
0
-0.916283 -1.237486
0.000000
5
1
0
-0.915629
1.238078
0.000000
6
1
0
0.916077
1.237602
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.314060 0.000000
3 H
1.084469 2.104738 0.000000
4 H
1.084512 2.104519 1.831624 0.000000
5 H
2.104597 1.084476 3.079718 2.475564 0.000000
6 H
2.104540 1.084481 2.475854 3.079546 1.831706
6
6 H
0.000000
Stoichiometry
C2H4
0.871D0.346D0.287D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.014081265 RMS
0.003989582
Search for a local minimum.
Step number 2 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.8611487E-03 0.1141726E-02 0.7542518
Update second derivatives using D2CorL and points 1 2
Trust test= 7.26D-01 RLast= 7.62D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 3.12819035D-05.
Quartic linear search produced a step of -0.22138.
Iteration 1 RMS(Cart)= 0.01086357 RMS(Int)= 0.00002026
Iteration 2 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.48321 0.01408 0.01504 0.00022 0.01526 2.49847
R2
2.04935 0.00099 0.00182 -0.00024 0.00159 2.05094
R3
2.04943 0.00097 0.00194 -0.00041 0.00153 2.05096
R4
2.04936 0.00099 0.00218 -0.00065 0.00153 2.05089
R5
2.04937 0.00099 0.00195 -0.00039 0.00156 2.05093
A1
2.13625 0.00128 -0.00178 0.00764 0.00587 2.14212
A2
2.13581 0.00133 -0.00196 0.00808 0.00612 2.14193
A3
2.01112 -0.00262 0.00374 -0.01572 -0.01199 1.99914
A4
2.13600 0.00131 -0.00183 0.00781 0.00598 2.14198
A5
2.13589 0.00132 -0.00198 0.00806 0.00608 2.14197
A6
2.01130 -0.00263 0.00380 -0.01587 -0.01207 1.99923
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
Maximum Force
0.014081
0.000450
NO
RMS
Force
0.003990
0.000300
NO
Maximum Displacement
0.018959
0.001800
NO
RMS
Displacement
0.010863
0.001200
NO
Predicted change in Energy=-1.598737D-04
0.233D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000260 -0.661048
0.000000
2
6
0
0.000085
0.661084
0.000000
3
1
0
0.912533 -1.248164
0.000000
4
1
0
-0.913484 -1.247518
0.000000
5
1
0
-0.912769
1.248060
0.000000
6
1
0
0.913269
1.247586
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.322132 0.000000
3 H
1.085309 2.116079 0.000000
4 H
1.085323 2.115980 1.826017 0.000000
5 H
2.115979 1.085285 3.092388 2.495578 0.000000
6 H
2.115991 1.085306 2.495751 3.092341 1.826038
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000006
0.661059
0.000000
2
6
0
0.000006 -0.661073
0.000000
3
1
0
0.912952
1.247938
0.000000
4
1
0
-0.913065
1.247768
0.000000
5
1
0
-0.913001 -1.247810
0.000000
6
1
0
0.913037 -1.247813
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
150.3894753
30.1443800
25.1110656
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.5525056846 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 0.647D+00 DiagD=T ESCF=
2.190389 Diff=-0.215D+01 RMSDP=
00.
It= 2 PL= 0.450D-01 DiagD=T ESCF=
0.819051 Diff=-0.137D+01 RMSDP=
02.
It= 3 PL= 0.121D-01 DiagD=F ESCF=
0.728069 Diff=-0.910D-01 RMSDP=
02.
It= 4 PL= 0.533D-03 DiagD=F ESCF=
0.717839 Diff=-0.102D-01 RMSDP=
03.
It= 5 PL= 0.205D-03 DiagD=F ESCF=
0.720522 Diff= 0.268D-02 RMSDP=
04.
4-point extrapolation.
It= 6 PL= 0.786D-04 DiagD=F ESCF=
0.720520 Diff=-0.216D-05 RMSDP=
04.
It= 7 PL= 0.201D-03 DiagD=F ESCF=
0.720516 Diff=-0.390D-05 RMSDP=
04.
It= 8 PL= 0.117D-03 DiagD=F ESCF=
0.720520 Diff= 0.422D-05 RMSDP=
04.
It= 9 PL= 0.467D-04 DiagD=F ESCF=
0.720519 Diff=-0.532D-06 RMSDP=
04.
It= 10 PL= 0.269D-05 DiagD=F ESCF=
0.720519 Diff=-0.155D-06 RMSDP=
05.
It= 11 PL= 0.110D-05 DiagD=F ESCF=
0.720519 Diff= 0.642D-07 RMSDP=
06.
It= 12 PL= 0.543D-06 DiagD=F ESCF=
0.720519 Diff=-0.180D-09 RMSDP=
06.
It= 13 PL= 0.944D-07 DiagD=F ESCF=
0.720519 Diff=-0.810D-10 RMSDP=
07.
Energy=
0.026479115129 NIter= 14.
Dipole moment=
0.000001
0.000006
0.000000
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
6
-0.000018286
0.001146875
0.000000000
2
6
0.000020040 -0.001169515
0.000000000
3
1
-0.000141308 -0.000923083
0.000000000
4
1
0.000150741 -0.000928676
0.000000000
5
1
0.000132716
0.000940642
0.000000000
6
1
-0.000143903
0.000933758
0.000000000
------------------------------------------------------------------Cartesian Forces: Max
0.001169515 RMS
0.000588598
0.408D+
0.853D0.329D0.142D0.458D0.263D0.642D0.231D0.149D0.106D0.416D0.340D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001180236 RMS
0.000611807
Search for a local minimum.
Step number 3 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 -0.5150029E-04 0.6170906E-04 0.8345662
Update second derivatives using D2CorL and points 2 3
Trust test= 1.16D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 1.02493130D-05.
Quartic linear search produced a step of 0.21718.
0.265D-
1
6
0
0.000003 -0.660810
0.000000
2
6
0
0.000003
0.660808
0.000000
3
1
0
-0.909370 -1.254874
0.000000
4
1
0
0.909305 -1.254963
0.000000
5
1
0
0.909353
1.254905
0.000000
6
1
0
-0.909320
1.254943
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
151.6080302
30.0308843
25.0657918
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.5389731565 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 0.682D+00 DiagD=T ESCF=
47.678543 Diff= 0.433D+02 RMSDP= 0.408D+
00.
It= 2 PL= 0.734D-01 DiagD=T ESCF=
17.644779 Diff=-0.300D+02 RMSDP= 0.135D+
00.
It= 3 PL= 0.124D+00 DiagD=F ESCF=
3.979235 Diff=-0.137D+02 RMSDP= 0.129D+
00.
It= 4 PL= 0.734D-02 DiagD=F ESCF=
-2.710020 Diff=-0.669D+01 RMSDP= 0.217D01.
It= 5 PL= 0.817D-01 DiagD=F ESCF=
1.019705 Diff= 0.373D+01 RMSDP= 0.269D01.
It= 6 PL= 0.136D-01 DiagD=F ESCF=
0.869664 Diff=-0.150D+00 RMSDP= 0.314D02.
It= 7 PL= 0.603D-02 DiagD=F ESCF=
0.684242 Diff=-0.185D+00 RMSDP= 0.169D02.
It= 8 PL= 0.780D-03 DiagD=F ESCF=
0.719934 Diff= 0.357D-01 RMSDP= 0.207D03.
It= 9 PL= 0.280D-03 DiagD=F ESCF=
0.719895 Diff=-0.383D-04 RMSDP= 0.120D03.
It= 10 PL= 0.639D-04 DiagD=F ESCF=
0.719885 Diff=-0.102D-04 RMSDP= 0.133D04.
It= 11 PL= 0.510D-04 DiagD=F ESCF=
0.719889 Diff= 0.389D-05 RMSDP= 0.930D05.
It= 12 PL= 0.446D-05 DiagD=F ESCF=
0.719889 Diff=-0.377D-07 RMSDP= 0.129D05.
It= 13 PL= 0.125D-05 DiagD=F ESCF=
0.719889 Diff=-0.132D-08 RMSDP= 0.297D06.
It= 14 PL= 0.314D-06 DiagD=F ESCF=
0.719889 Diff= 0.902D-10 RMSDP= 0.840D07.
Energy=
0.026455956552 NIter= 15.
Dipole moment=
0.000000
0.000001
0.000000
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
6
0.000013004 -0.000626699
0.000000000
2
6
-0.000008175
0.000630053
0.000000000
3
1
0.000035315
0.000131369
0.000000000
4
1
-0.000042002
0.000133437
0.000000000
5
1
-0.000036499 -0.000133259
0.000000000
6
1
0.000038356 -0.000134901
0.000000000
------------------------------------------------------------------Cartesian Forces: Max
0.000630053 RMS
0.000219442
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000361891 RMS
0.000129889
Search for a local minimum.
Step number 4 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.8110899E-05 0.1272085E-04 0.6376064
Update second derivatives using D2CorL and points 3 4
Trust test= 8.52D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 4.95028641D-08.
Quartic linear search produced a step of -0.13749.
Iteration 1 RMS(Cart)= 0.00102828 RMS(Int)= 0.00000063
Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.49750 0.00036 0.00013 0.00051 0.00064 2.49814
R2
2.05266 -0.00004 -0.00024 0.00003 -0.00021 2.05245
R3
2.05264 -0.00004 -0.00023 0.00004 -0.00019 2.05244
R4
2.05265 -0.00004 -0.00024 0.00003 -0.00021 2.05244
R5
2.05265 -0.00004 -0.00024 0.00003 -0.00021 2.05244
A1
2.14947 -0.00008 -0.00101 -0.00001 -0.00102 2.14845
A2
2.14957 -0.00010 -0.00105 -0.00005 -0.00110 2.14847
A3
1.98415 0.00018 0.00206 0.00006 0.00212 1.98627
A4
2.14950 -0.00009 -0.00103 -0.00001 -0.00105 2.14845
A5
2.14955 -0.00009 -0.00104 -0.00004 -0.00108 2.14846
A6
1.98414 0.00018 0.00208 0.00006 0.00213 1.98627
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
Maximum Force
0.000362
0.000450
YES
RMS
Force
0.000130
0.000300
YES
Maximum Displacement
0.001650
0.001800
YES
RMS
Displacement
0.001028
0.001200
YES
Predicted change in Energy=-7.125905D-07
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
-------------------------------------------------------------------------------
! R1
R(1,2)
1.3216
-DE/DX =
0.0004
R(1,3)
1.0862
-DE/DX =
0.0
R(1,4)
1.0862
-DE/DX =
0.0
R(2,5)
1.0862
-DE/DX =
0.0
R(2,6)
1.0862
-DE/DX =
0.0
A(2,1,3)
123.1553
-DE/DX =
-0.0001
A(2,1,4)
123.1613
-DE/DX =
-0.0001
A(3,1,4)
113.6834
-DE/DX =
0.0002
A(1,2,5)
123.1574
-DE/DX =
-0.0001
A(1,2,6)
123.1599
-DE/DX =
-0.0001
A(5,2,6)
113.6827
-DE/DX =
0.0002
D(3,1,2,5)
180.0
-DE/DX =
0.0
D(3,1,2,6)
0.0
-DE/DX =
0.0
D(4,1,2,5)
0.0
-DE/DX =
0.0
!
! R2
!
! R3
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! D1
!
! D2
!
! D3
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000320 -0.660811
0.000000
2
6
0
0.000098
0.660806
0.000000
3
1
0
0.908865 -1.255163
0.000000
4
1
0
-0.909810 -1.254678
0.000000
5
1
0
-0.909065
1.255191
0.000000
6
1
0
0.909608
1.254654
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.321618 0.000000
3 H
1.086219 2.120565 0.000000
4 H
1.086209 2.120616 1.818676 0.000000
5 H
2.120585 1.086218 3.099475 2.509869 0.000000
6 H
2.120608 1.086216 2.509817 3.099521 1.818673
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
RMSD=0.000e+000|RMSF=2.194e-004|Dipole=0.0000005,0.0000009,0.|PG=CS [S
G(C2H4)]||@
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE
TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY
YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS,
MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE
MEN STILL STRUT AND POSE ON THE STAGE OF LIFE.
THEY MAKE LOVE AT THE RISK OF DESTRUCTION,
INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY
WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND
AGES.
-- VOLTAIRE
Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds.
File lengths (MBytes): RWF=
11 Int=
0 D2E=
0 Chk=
1
Normal termination of Gaussian 03 at Tue May 14 18:02:20 2013.
Entering Link 1 = C:\G03W\l1.exe PID=
6472.
4 Scr=
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
0.00006 -0.675
C
0.00006 0.675
H
0.92406 -1.251
H
-0.92494 -1.25
H
-0.92494 1.251
H
0.92506 1.25
0.
0.
0.
0.
0.
0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.35
estimate D2E/DX2
R(1,3)
1.0888
estimate D2E/DX2
R(1,4)
1.0892
estimate D2E/DX2
R(2,5)
1.0897
estimate D2E/DX2
R(2,6)
1.0892
estimate D2E/DX2
A(2,1,3)
121.9384
estimate D2E/DX2
A(2,1,4)
121.866
estimate D2E/DX2
A(3,1,4)
116.1956
estimate D2E/DX2
A(1,2,5)
121.9106
estimate D2E/DX2
A(1,2,6)
121.866
estimate D2E/DX2
A(5,2,6)
116.2234
estimate D2E/DX2
D(3,1,2,5)
180.0
estimate D2E/DX2
D(3,1,2,6)
0.0
estimate D2E/DX2
D(4,1,2,5)
0.0
estimate D2E/DX2
!
! R2
!
! R3
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! D1
!
! D2
!
! D3
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000063 -0.675000
0.000000
2
6
0
0.000063
0.675000
0.000000
3
1
0
0.924063 -1.251000
0.000000
4
1
0
-0.924938 -1.250000
0.000000
5
1
0
-0.924938
1.251000
0.000000
6
1
0
0.925063
1.250000
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.350000 0.000000
3 H
1.088831 2.136177 0.000000
4 H
1.089151 2.135708 1.849000 0.000000
5 H
2.136610 1.089679 3.111078 2.501000 0.000000
6 H
2.135708 1.089151 2.501000 3.110064 1.850000
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000062
0.675000
0.000000
2
6
0
0.000063 -0.675000
0.000000
3
1
0
0.924063
1.251000
0.000000
4
1
0
-0.924938
1.250000
0.000000
5
1
0
-0.924938 -1.251000
0.000000
6
1
0
0.925063 -1.250000
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
146.5963964
29.3161170
24.4305366
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.3445882701 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -1.19965 -0.76991 -0.59226 -0.55203 -0.44383
Alpha occ. eigenvalues -- -0.38402
Alpha virt. eigenvalues -0.04050 0.13212 0.14616 0.15243 0.20129
Alpha virt. eigenvalues -0.20825
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 C
4.156617 0.000000 0.000000 0.000000 0.000000 0.000000
2 C
0.000000 4.156608 0.000000 0.000000 0.000000 0.000000
3 H
0.000000 0.000000 0.921651 0.000000 0.000000 0.000000
4 H
0.000000 0.000000 0.000000 0.921787 0.000000 0.000000
5 H
0.000000 0.000000 0.000000 0.000000 0.921604 0.000000
6 H
0.000000 0.000000 0.000000 0.000000 0.000000 0.921733
Mulliken atomic charges:
1
1 C -0.156617
2 C -0.156608
3 H
0.078349
4
5
6
Sum of
Atomic
H
0.078213
H
0.078396
H
0.078267
Mulliken charges= 0.00000
charges with hydrogens summed into heavy atoms:
1
1 C -0.000055
2 C
0.000055
3 H
0.000000
4 H
0.000000
5 H
0.000000
6 H
0.000000
Sum of Mulliken charges= 0.00000
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
6
-0.000279741
0.037592904
0.000000000
2
6
-0.000172208 -0.037355345
0.000000000
3
1
-0.003479501 -0.000103442
0.000000000
4
1
0.003665429 -0.000066584
0.000000000
5
1
0.003965073 -0.000149516
0.000000000
6
1
-0.003699052
0.000081983
0.000000000
------------------------------------------------------------------Cartesian Forces: Max
0.037592904 RMS
0.012613369
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.037422878 RMS
0.010218768
Search for a local minimum.
Step number 1 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
RFO step: Lambda= 6.58196514D-04.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02018333 RMS(Int)= 0.00005262
Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.55113 -0.03742 0.00000 -0.06792 -0.06792 2.48321
R2
2.05759 -0.00290 0.00000 -0.00824 -0.00824 2.04935
R3
2.05820 -0.00308 0.00000 -0.00877 -0.00877 2.04943
R4
2.05920 -0.00344 0.00000 -0.00983 -0.00983 2.04936
R5
2.05820 -0.00310 0.00000 -0.00882 -0.00882 2.04937
A1
2.12823 0.00128 0.00000 0.00803 0.00803 2.13625
A2
2.12696 0.00141 0.00000 0.00884 0.00884 2.13581
A3
2.02800 -0.00269 0.00000 -0.01687 -0.01687 2.01112
A4
2.12774 0.00132 0.00000 0.00826 0.00826 2.13600
A5
2.12696 0.00142 0.00000 0.00893 0.00893 2.13589
A6
2.02848 -0.00274 0.00000 -0.01718 -0.01718 2.01130
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
Maximum Force
0.037423
0.000450
NO
RMS
Force
0.010219
0.000300
NO
Maximum Displacement
0.034013
0.001800
NO
RMS
Displacement
0.020228
0.001200
NO
0.408D+
0.837D0.322D0.137D0.439D0.250D0.555D0.199D0.126D0.871D0.346D0.287D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.014081265 RMS
0.003989582
Search for a local minimum.
Step number 2 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.8611487E-03 0.1141726E-02 0.7542518
Update second derivatives using D2CorL and points 1 2
Trust test= 7.26D-01 RLast= 7.62D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 3.12819035D-05.
0.233D-
--------------------------------------------------------------------1
6
0
0.000006
0.661059
0.000000
2
6
0
0.000006 -0.661073
0.000000
3
1
0
0.912952
1.247938
0.000000
4
1
0
-0.913065
1.247768
0.000000
5
1
0
-0.913001 -1.247810
0.000000
6
1
0
0.913037 -1.247813
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
150.3894753
30.1443800
25.1110656
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.5525056846 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 0.647D+00 DiagD=T ESCF=
2.190389 Diff=-0.215D+01 RMSDP= 0.408D+
00.
It= 2 PL= 0.450D-01 DiagD=T ESCF=
0.819051 Diff=-0.137D+01 RMSDP= 0.853D02.
It= 3 PL= 0.121D-01 DiagD=F ESCF=
0.728069 Diff=-0.910D-01 RMSDP= 0.329D02.
It= 4 PL= 0.533D-03 DiagD=F ESCF=
0.717839 Diff=-0.102D-01 RMSDP= 0.142D03.
It= 5 PL= 0.205D-03 DiagD=F ESCF=
0.720522 Diff= 0.268D-02 RMSDP= 0.458D04.
4-point extrapolation.
It= 6 PL= 0.786D-04 DiagD=F ESCF=
0.720520 Diff=-0.216D-05 RMSDP= 0.263D04.
It= 7 PL= 0.201D-03 DiagD=F ESCF=
0.720516 Diff=-0.390D-05 RMSDP= 0.642D04.
It= 8 PL= 0.117D-03 DiagD=F ESCF=
0.720520 Diff= 0.422D-05 RMSDP= 0.231D04.
It= 9 PL= 0.467D-04 DiagD=F ESCF=
0.720519 Diff=-0.532D-06 RMSDP= 0.149D04.
It= 10 PL= 0.269D-05 DiagD=F ESCF=
0.720519 Diff=-0.155D-06 RMSDP= 0.106D05.
It= 11 PL= 0.110D-05 DiagD=F ESCF=
0.720519 Diff= 0.642D-07 RMSDP= 0.416D06.
It= 12 PL= 0.543D-06 DiagD=F ESCF=
0.720519 Diff=-0.180D-09 RMSDP= 0.340D06.
It= 13 PL= 0.944D-07 DiagD=F ESCF=
0.720519 Diff=-0.810D-10 RMSDP= 0.265D07.
Energy=
0.026479115129 NIter= 14.
Dipole moment=
0.000001
0.000006
0.000000
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
6
-0.000018286
0.001146875
0.000000000
2
6
0.000020040 -0.001169515
0.000000000
3
1
-0.000141308 -0.000923083
0.000000000
4
1
0.000150741 -0.000928676
0.000000000
5
1
0.000132716
0.000940642
0.000000000
6
1
-0.000143903
0.000933758
0.000000000
------------------------------------------------------------------Cartesian Forces: Max
0.001169515 RMS
0.000588598
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001180236 RMS
0.000611807
Search for a local minimum.
Step number 3 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 -0.5150029E-04 0.6170906E-04 0.8345662
Update second derivatives using D2CorL and points 2 3
Trust test= 1.16D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 1.02493130D-05.
Quartic linear search produced a step of 0.21718.
Iteration 1 RMS(Cart)= 0.00806507 RMS(Int)= 0.00003155
Iteration 2 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.49847 0.00070 0.00331 -0.00429 -0.00097 2.49750
R2
2.05094 0.00038 0.00034 0.00137 0.00172 2.05266
R3
2.05096 0.00037 0.00033 0.00134 0.00167 2.05264
R4
2.05089 0.00040 0.00033 0.00143 0.00176 2.05265
R5
2.05093 0.00038 0.00034 0.00138 0.00172 2.05265
A1
2.14212 0.00058 0.00127 0.00607 0.00734 2.14947
A2
2.14193 0.00060 0.00133 0.00631 0.00764 2.14957
A3
1.99914 -0.00117 -0.00260 -0.01238 -0.01499 1.98415
A4
2.14198 0.00059 0.00130 0.00622 0.00752 2.14950
A5
2.14197 0.00059 0.00132 0.00625 0.00757 2.14955
A6
1.99923 -0.00118 -0.00262 -0.01247 -0.01509 1.98414
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
Maximum Force
0.001180
0.000450
NO
RMS
Force
0.000612
0.000300
NO
Maximum Displacement
0.013529
0.001800
NO
RMS
Displacement
0.008069
0.001200
NO
Predicted change in Energy=-2.717409D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000320 -0.660811
0.000000
2
6
0
0.000098
0.660806
0.000000
3
1
0
0.908865 -1.255163
0.000000
4
1
0
-0.909810 -1.254678
0.000000
5
1
0
-0.909065
1.255191
0.000000
6
1
0
0.909608
1.254654
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.321618 0.000000
3 H
1.086219 2.120565 0.000000
4 H
1.086209 2.120616 1.818676 0.000000
5 H
2.120585 1.086218 3.099475 2.509869 0.000000
6 H
2.120608 1.086216 2.509817 3.099521 1.818673
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000003 -0.660810
0.000000
2
6
0
0.000003
0.660808
0.000000
3
1
0
-0.909370 -1.254874
0.000000
4
1
0
0.909305 -1.254963
0.000000
5
1
0
0.909353
1.254905
0.000000
6
1
0
-0.909320
1.254943
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
151.6080302
30.0308843
25.0657918
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.5389731565 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 0.682D+00 DiagD=T ESCF=
47.678543 Diff= 0.433D+02 RMSDP= 0.408D+
00.
It= 2 PL= 0.734D-01 DiagD=T ESCF=
17.644779 Diff=-0.300D+02 RMSDP= 0.135D+
00.
It= 3 PL= 0.124D+00 DiagD=F ESCF=
3.979235 Diff=-0.137D+02 RMSDP=
00.
It= 4 PL= 0.734D-02 DiagD=F ESCF=
-2.710020 Diff=-0.669D+01 RMSDP=
01.
It= 5 PL= 0.817D-01 DiagD=F ESCF=
1.019705 Diff= 0.373D+01 RMSDP=
01.
It= 6 PL= 0.136D-01 DiagD=F ESCF=
0.869664 Diff=-0.150D+00 RMSDP=
02.
It= 7 PL= 0.603D-02 DiagD=F ESCF=
0.684242 Diff=-0.185D+00 RMSDP=
02.
It= 8 PL= 0.780D-03 DiagD=F ESCF=
0.719934 Diff= 0.357D-01 RMSDP=
03.
It= 9 PL= 0.280D-03 DiagD=F ESCF=
0.719895 Diff=-0.383D-04 RMSDP=
03.
It= 10 PL= 0.639D-04 DiagD=F ESCF=
0.719885 Diff=-0.102D-04 RMSDP=
04.
It= 11 PL= 0.510D-04 DiagD=F ESCF=
0.719889 Diff= 0.389D-05 RMSDP=
05.
It= 12 PL= 0.446D-05 DiagD=F ESCF=
0.719889 Diff=-0.377D-07 RMSDP=
05.
It= 13 PL= 0.125D-05 DiagD=F ESCF=
0.719889 Diff=-0.132D-08 RMSDP=
06.
It= 14 PL= 0.314D-06 DiagD=F ESCF=
0.719889 Diff= 0.902D-10 RMSDP=
07.
Energy=
0.026455956552 NIter= 15.
Dipole moment=
0.000000
0.000001
0.000000
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
6
0.000013004 -0.000626699
0.000000000
2
6
-0.000008175
0.000630053
0.000000000
3
1
0.000035315
0.000131369
0.000000000
4
1
-0.000042002
0.000133437
0.000000000
5
1
-0.000036499 -0.000133259
0.000000000
6
1
0.000038356 -0.000134901
0.000000000
------------------------------------------------------------------Cartesian Forces: Max
0.000630053 RMS
0.000219442
0.129D+
0.217D0.269D0.314D0.169D0.207D0.120D0.133D0.930D0.129D0.297D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000361891 RMS
0.000129889
Search for a local minimum.
Step number 4 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.8110899E-05 0.1272085E-04 0.6376064
Update second derivatives using D2CorL and points 3 4
Trust test= 8.52D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 4.95028641D-08.
Quartic linear search produced a step of -0.13749.
Iteration 1 RMS(Cart)= 0.00102828 RMS(Int)= 0.00000063
Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.49750 0.00036 0.00013 0.00051 0.00064 2.49814
R2
2.05266 -0.00004 -0.00024 0.00003 -0.00021 2.05245
R3
2.05264 -0.00004 -0.00023 0.00004 -0.00019 2.05244
R4
2.05265 -0.00004 -0.00024 0.00003 -0.00021 2.05244
0.840D-
R5
A1
A2
A3
A4
A5
A6
D1
D2
D3
2.05265
2.14947
2.14957
1.98415
2.14950
2.14955
1.98414
3.14159
0.00000
0.00000
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.3216
-DE/DX =
0.0004
R(1,3)
1.0862
-DE/DX =
0.0
R(1,4)
1.0862
-DE/DX =
0.0
R(2,5)
1.0862
-DE/DX =
0.0
R(2,6)
1.0862
-DE/DX =
0.0
A(2,1,3)
123.1553
-DE/DX =
-0.0001
A(2,1,4)
123.1613
-DE/DX =
-0.0001
A(3,1,4)
113.6834
-DE/DX =
0.0002
A(1,2,5)
123.1574
-DE/DX =
-0.0001
A(1,2,6)
123.1599
-DE/DX =
-0.0001
A(5,2,6)
113.6827
-DE/DX =
0.0002
D(3,1,2,5)
180.0
-DE/DX =
0.0
D(3,1,2,6)
0.0
-DE/DX =
0.0
D(4,1,2,5)
0.0
-DE/DX =
0.0
!
! R2
!
! R3
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! D1
!
! D2
!
! D3
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000320 -0.660811
0.000000
2
6
0
0.000098
0.660806
0.000000
3
1
0
0.908865 -1.255163
0.000000
4
1
0
-0.909810 -1.254678
0.000000
5
1
0
-0.909065
1.255191
0.000000
6
1
0
0.909608
1.254654
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.321618 0.000000
3 H
1.086219 2.120565 0.000000
4 H
1.086209 2.120616 1.818676 0.000000
5 H
2.120585 1.086218 3.099475 2.509869 0.000000
6 H
2.120608 1.086216 2.509817 3.099521 1.818673
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000003 -0.660810
0.000000
2
6
0
0.000003
0.660808
0.000000
3
1
0
-0.909370 -1.254874
0.000000
4
1
0
0.909305 -1.254963
0.000000
5
1
0
0.909353
1.254905
0.000000
6
1
0
-0.909320
1.254943
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
151.6080302
30.0308843
25.0657918
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -1.21087 -0.77157 -0.59303 -0.55998 -0.43872
Alpha occ. eigenvalues -- -0.39117
Alpha virt. eigenvalues -0.04521 0.13333 0.14252 0.15507 0.20161
Alpha virt. eigenvalues -0.21118
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 C
4.152446 0.000000 0.000000 0.000000 0.000000 0.000000
2 C
0.000000 4.152447 0.000000 0.000000 0.000000 0.000000
3 H
0.000000 0.000000 0.923783 0.000000 0.000000 0.000000
4 H
0.000000 0.000000 0.000000 0.923771 0.000000 0.000000
5 H
0.000000 0.000000 0.000000 0.000000 0.923780 0.000000
6 H
0.000000 0.000000 0.000000 0.000000 0.000000 0.923774
Mulliken atomic charges:
1
1 C -0.152446
2 C -0.152447
3 H
0.076217
4 H
0.076229
5 H
0.076220
6 H
0.076226
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C
0.000001
2 C -0.000001
3 H
0.000000
4 H
0.000000
5 H
0.000000
6 H
0.000000
Sum of Mulliken charges= 0.00000
1|1|UNPC-UNK|FOpt|RPM3|ZDO|C2H4|PCUSER|14-May-2013|0||# OPT RPM3 GEOM=
CONNECTIVITY||Title Card Required||0,1|C,-0.0002115278,-0.6608097168,0
.|C,0.0002061639,0.6608078026,0.|H,0.9089737143,-1.2551611149,0.|H,-0.
9097017311,-1.2546759643,0.|H,-0.9089563822,1.2551927114,0.|H,0.909716
5823,1.2546558529,0.||Version=IA32W-G03RevC.01|State=1-A'|HF=0.026456|
RMSD=0.000e+000|RMSF=2.194e-004|Dipole=0.0000005,0.0000009,0.|PG=CS [S
G(C2H4)]||@
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE
TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY
YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS,
MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE
MEN STILL STRUT AND POSE ON THE STAGE OF LIFE.
THEY MAKE LOVE AT THE RISK OF DESTRUCTION,
INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY
WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND
AGES.
-- VOLTAIRE
Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds.
File lengths (MBytes): RWF=
11 Int=
0 D2E=
0 Chk=
4 Scr=
1
Normal termination of Gaussian 03 at Tue May 14 18:02:20 2013.
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