Entering Link 1 = C:\G03W\l1.exe PID= 8012.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.

All Rights Reserved.

This is the Gaussian(R) 03 program. It is based on the

the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be

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to restrictions as set forth in subparagraph (c)(1)(ii) of the
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Gaussian, Inc.
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The following legend is applicable only to US Government

contracts under FAR:

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Use, reproduction and disclosure by the US Government is subject

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---------------------------------------------------------------
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---------------------------------------------------------------

1
Cite this work as:
Gaussian 03, Revision B.04,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003
01-Dec-2014
*********************************************
%chk=C2H2-HF.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route: MaxDisk=2000MB
----------------------------------------
# opt freq b3lyp/3-21g geom=connectivity
----------------------------------------
1/14=-1,18=20,26=3,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -3.23256 -0.39535 0.
H -4.30256 -0.39535 0.
C -2.03136 -0.39535 0.
H -0.96136 -0.39535 0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.

2
 Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
--------------------------
--------------------------
! Name Definition Value Derivative Info.
!
-------------------------------------------------------------------------------
-
! R1 R(1,2) 1.07 estimate D2E/DX2
!
! R2 R(1,3) 1.2012 estimate D2E/DX2
!
! R3 R(3,4) 1.07 estimate D2E/DX2
!
! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2
!
! A2 L(1,3,4,-2,-1) 180.0 estimate D2E/DX2
!
! A3 L(2,1,3,-3,-2) 180.0 estimate D2E/DX2
!
! A4 L(1,3,4,-3,-2) 180.0 estimate D2E/DX2
!
-------------------------------------------------------------------------------
-
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.232558 -0.395349 0.000000
2 1 0 -4.302558 -0.395349 0.000000
3 6 0 -2.031358 -0.395349 0.000000
4 1 0 -0.961358 -0.395349 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 H 1.070000 0.000000
3 C 1.201200 2.271200 0.000000
4 H 2.271200 3.341200 1.070000 0.000000
Stoichiometry C2H2
Framework group D*H[C*(HC.CH)]
Deg. of freedom 2
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.600600
2 1 0 0.000000 0.000000 1.670600
3 6 0 0.000000 0.000000 -0.600600
4 1 0 0.000000 0.000000 -1.670600
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 35.3838101 35.3838101
Standard basis: 3-21G (6D, 7F)

3
 There are 7 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
22 basis functions, 36 primitive gaussians, 22 cartesian basis
functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 24.7484683703 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= T NBF= 7 0 2 2 0 7 2 2
NBsUse= 22 1.00D-06 NBFU= 7 0 2 2 0 7 2 2
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1
AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU)
The electronic state of the initial guess is 1-SGG.
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= 488416.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -76.9070815857 A.U. after 9 cycles
Convg = 0.2140D-08 -V/T = 2.0104
S**2 = 0.0000

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -10.12922 -10.12872 -0.75362 -0.56291 -0.49766
Alpha occ. eigenvalues -- -0.29052 -0.29052
Alpha virt. eigenvalues -- 0.05713 0.05713 0.11959 0.16787 0.48714
Alpha virt. eigenvalues -- 0.71222 0.71222 0.71356 0.81725 0.81725
Alpha virt. eigenvalues -- 1.02598 1.08358 1.24705 1.29994 2.00692
Condensed to atoms (all electrons):
1 2 3 4
1 C 4.924375 0.370365 0.978199 -0.024302
2 H 0.370365 0.404638 -0.024302 0.000660
3 C 0.978199 -0.024302 4.924375 0.370365
4 H -0.024302 0.000660 0.370365 0.404638
Mulliken atomic charges:
1

4
 1 C -0.248638
2 H 0.248638
3 C -0.248638
4 H 0.248638
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 H 0.000000
3 C 0.000000
4 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 60.2357
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.2553 YY= -13.2553 ZZ= -6.9067
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.1162 YY= -2.1162 ZZ= 4.2324
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -13.5230 YYYY= -13.5230 ZZZZ= -36.0548 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.5077 XXZZ= -11.6596 YYZZ= -11.6596
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.474846837035D+01 E-N=-2.274440735574D+02 KE= 7.611211825576D+01
Symmetry AG KE= 3.762426814497D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.372002279517D-33
Symmetry B3G KE= 6.297905349045D-33
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.404822602525D+01
Symmetry B2U KE= 2.219812042772D+00
Symmetry B3U KE= 2.219812042772D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.011624763 0.000000000 0.000000000
2 1 0.006015995 0.000000000 0.000000000
3 6 0.011624763 0.000000000 0.000000000
4 1 -0.006015995 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.011624763 RMS 0.005343646

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.006015995 RMS 0.003851580
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.37230
R2 0.00000 1.04222
R3 0.00000 0.00000 0.37230

5
 A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A3 A4
A3 0.16000
A4 0.00000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.37230
Eigenvalues --- 0.37230 1.04222
RFO step: Lambda=-2.24484443D-04.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00733646 RMS(Int)= 0.00000000
Iteration 2 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 2.02201 -0.00602 0.00000 -0.01615 -0.01615 2.00586
R2 2.26994 0.00561 0.00000 0.00538 0.00538 2.27532
R3 2.02201 -0.00602 0.00000 -0.01615 -0.01615 2.00586
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.006016 0.000450 NO
RMS Force 0.003852 0.000300 NO
Maximum Displacement 0.013459 0.001800 NO
RMS Displacement 0.007336 0.001200 NO
Predicted change in Energy=-1.123040D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.233982 -0.395349 0.000000
2 1 0 -4.295436 -0.395349 0.000000
3 6 0 -2.029935 -0.395349 0.000000
4 1 0 -0.968480 -0.395349 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 H 1.061454 0.000000
3 C 1.204047 2.265501 0.000000
4 H 2.265501 3.326956 1.061454 0.000000
Stoichiometry C2H2
Framework group D*H[C*(HC.CH)]
Deg. of freedom 2
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.602024
2 1 0 0.000000 0.000000 1.663478
3 6 0 0.000000 0.000000 -0.602024
4 1 0 0.000000 0.000000 -1.663478
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 35.4006015 35.4006015
Standard basis: 3-21G (6D, 7F)

6
 There are 7 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
22 basis functions, 36 primitive gaussians, 22 cartesian basis
functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 24.7664573804 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= T NBF= 7 0 2 2 0 7 2 2
NBsUse= 22 1.00D-06 NBFU= 7 0 2 2 0 7 2 2
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU)
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= 488416.
SCF Done: E(RB+HF-LYP) = -76.9071823135 A.U. after 6 cycles
Convg = 0.4875D-08 -V/T = 2.0103
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001503153 0.000000000 0.000000000
2 1 -0.000618437 0.000000000 0.000000000
3 6 -0.001503153 0.000000000 0.000000000
4 1 0.000618437 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.001503153 RMS 0.000663568

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000884717 RMS 0.000470205
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 8.97D-01 RLast= 2.35D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.38780
R2 -0.02259 1.07126
R3 0.01550 -0.02259 0.38780
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A3 A4
A3 0.16000
A4 0.00000 0.16000

7
 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.37230
Eigenvalues --- 0.40177 1.07279
RFO step: Lambda=-6.79583784D-08.
Quartic linear search produced a step of -0.09744.
Iteration 1 RMS(Cart)= 0.00061095 RMS(Int)= 0.00000000
Iteration 2 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 2.00586 0.00062 0.00157 -0.00012 0.00146 2.00732
R2 2.27532 -0.00088 -0.00052 -0.00024 -0.00076 2.27456
R3 2.00586 0.00062 0.00157 -0.00012 0.00146 2.00732
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000885 0.000450 NO
RMS Force 0.000470 0.000300 NO
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000611 0.001200 YES
Predicted change in Energy=-1.258993D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.233781 -0.395349 0.000000
2 1 0 -4.296006 -0.395349 0.000000
3 6 0 -2.030136 -0.395349 0.000000
4 1 0 -0.967910 -0.395349 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 H 1.062226 0.000000
3 C 1.203645 2.265871 0.000000
4 H 2.265871 3.328096 1.062226 0.000000
Stoichiometry C2H2
Framework group D*H[C*(HC.CH)]
Deg. of freedom 2
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.601822
2 1 0 0.000000 0.000000 1.664048
3 6 0 0.000000 0.000000 -0.601822
4 1 0 0.000000 0.000000 -1.664048
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 35.4055267 35.4055267
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.

8
 There are 2 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
22 basis functions, 36 primitive gaussians, 22 cartesian basis
functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 24.7668889030 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= T NBF= 7 0 2 2 0 7 2 2
NBsUse= 22 1.00D-06 NBFU= 7 0 2 2 0 7 2 2
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU)
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= 488416.
SCF Done: E(RB+HF-LYP) = -76.9071835510 A.U. after 6 cycles
Convg = 0.4993D-09 -V/T = 2.0103
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000008708 0.000000000 0.000000000
2 1 -0.000003162 0.000000000 0.000000000
3 6 0.000008708 0.000000000 0.000000000
4 1 0.000003162 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000008708 RMS 0.000003782

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000011870 RMS 0.000004794
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3
Trust test= 9.83D-01 RLast= 2.20D-03 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.39023
R2 -0.02651 1.07765
R3 0.01793 -0.02651 0.39023
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A3 A4
A3 0.16000
A4 0.00000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.37230
Eigenvalues --- 0.40607 1.07974
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of 0.00008.
Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X

9
 (Linear) (Quad) (Total)
R1 2.00732 0.00000 0.00000 0.00001 0.00001 2.00732
R2 2.27456 0.00001 0.00000 0.00001 0.00001 2.27457
R3 2.00732 0.00000 0.00000 0.00001 0.00001 2.00732
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
Predicted change in Energy=-9.469895D-11
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
--------------------------
--------------------------
! Name Definition Value Derivative Info.
!
-------------------------------------------------------------------------------
-
! R1 R(1,2) 1.0622 -DE/DX = 0.0
!
! R2 R(1,3) 1.2036 -DE/DX = 0.0
!
! R3 R(3,4) 1.0622 -DE/DX = 0.0
!
! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0
!
! A2 L(1,3,4,-2,-1) 180.0 -DE/DX = 0.0
!
! A3 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0
!
! A4 L(1,3,4,-3,-2) 180.0 -DE/DX = 0.0
!
-------------------------------------------------------------------------------
-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.233781 -0.395349 0.000000
2 1 0 -4.296006 -0.395349 0.000000
3 6 0 -2.030136 -0.395349 0.000000
4 1 0 -0.967910 -0.395349 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 H 1.062226 0.000000
3 C 1.203645 2.265871 0.000000
4 H 2.265871 3.328096 1.062226 0.000000
Stoichiometry C2H2
Framework group D*H[C*(HC.CH)]
Deg. of freedom 2
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8

10
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.601822
2 1 0 0.000000 0.000000 1.664048
3 6 0 0.000000 0.000000 -0.601822
4 1 0 0.000000 0.000000 -1.664048
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 35.4055267 35.4055267

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -10.12919 -10.12874 -0.75331 -0.56549 -0.49954
Alpha occ. eigenvalues -- -0.29021 -0.29021
Alpha virt. eigenvalues -- 0.05615 0.05615 0.12225 0.17065 0.48516
Alpha virt. eigenvalues -- 0.71261 0.71261 0.71423 0.81676 0.81676
Alpha virt. eigenvalues -- 1.02541 1.08316 1.25369 1.30435 2.00703
Condensed to atoms (all electrons):
1 2 3 4
1 C 4.926659 0.371765 0.974457 -0.024932
2 H 0.371765 0.404554 -0.024932 0.000666
3 C 0.974457 -0.024932 4.926659 0.371765
4 H -0.024932 0.000666 0.371765 0.404554
Mulliken atomic charges:
1
1 C -0.247948
2 H 0.247948
3 C -0.247948
4 H 0.247948
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 H 0.000000
3 C 0.000000
4 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 60.1525
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.2460 YY= -13.2460 ZZ= -6.9384
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.1025 YY= -2.1025 ZZ= 4.2051
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):

11
 XXXX= -13.5150 YYYY= -13.5150 ZZZZ= -36.1840 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.5050 XXZZ= -11.6096 YYZZ= -11.6096
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.476688890301D+01 E-N=-2.274834880188D+02 KE= 7.612350957494D+01
Symmetry AG KE= 3.762804646967D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.474172318340D-32
Symmetry B3G KE= 3.094629527513D-32
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.405955702920D+01
Symmetry B2U KE= 2.217953038035D+00
Symmetry B3U KE= 2.217953038035D+00
1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|C2H2|PCUSER|01-Dec-2014|0||# OPT FREQ B
3LYP/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,-0.6018224338
,0.,0.|H,-1.6640482059,0.,0.|C,0.6018224338,0.,0.|H,1.6640482059,0.,0.
||Version=x86-Win32-G03RevB.04|State=1-SGG|HF=-76.9071836|RMSD=4.993e-
010|RMSF=3.782e-006|Dipole=0.,0.,0.|PG=D*H [C*(H1C1.C1H1)]||@

Money is a good servant but a bad master.

-- French Proverb
Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr=
1
Normal termination of Gaussian 03 at Mon Dec 01 15:44:57 2014.
Link1: Proceeding to internal job step number 2.
---------------------------------------------------------------
#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/3-21G Freq
---------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
2/40=1/2;
3/5=5,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3;
4/5=1,7=1/1;
5/5=2,38=6/2;
8/6=4,10=90,11=11,27=262144000/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1,46=1/3;
99//99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
C2H2-HF.chk
Charge = 0 Multiplicity = 1
C,0,-0.6018224338,0.,0.
H,0,-1.6640482059,0.,0.
C,0,0.6018224338,0.,0.
H,0,1.6640482059,0.,0.
Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
--------------------------
--------------------------
! Name Definition Value Derivative Info.
!

12
 -------------------------------------------------------------------------------
-
! R1 R(1,2) 1.0622 calculate D2E/DX2 analytically
!
! R2 R(1,3) 1.2036 calculate D2E/DX2 analytically
!
! R3 R(3,4) 1.0622 calculate D2E/DX2 analytically
!
! A1 L(2,1,3,-2,-1) 180.0 calculate D2E/DX2 analytically
!
! A2 L(1,3,4,-2,-1) 180.0 calculate D2E/DX2 analytically
!
! A3 L(2,1,3,-3,-2) 180.0 calculate D2E/DX2 analytically
!
! A4 L(1,3,4,-3,-2) 180.0 calculate D2E/DX2 analytically
!
-------------------------------------------------------------------------------
-
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.601822 0.000000 0.000000
2 1 0 -1.664048 0.000000 0.000000
3 6 0 0.601822 0.000000 0.000000
4 1 0 1.664048 0.000000 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 H 1.062226 0.000000
3 C 1.203645 2.265871 0.000000
4 H 2.265871 3.328096 1.062226 0.000000
Stoichiometry C2H2
Framework group D*H[C*(HC.CH)]
Deg. of freedom 2
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.601822
2 1 0 0.000000 0.000000 1.664048
3 6 0 0.000000 0.000000 -0.601822
4 1 0 0.000000 0.000000 -1.664048
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 35.4055267 35.4055267
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.

13
 Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
22 basis functions, 36 primitive gaussians, 22 cartesian basis
functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 24.7668889030 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= T NBF= 7 0 2 2 0 7 2 2
NBsUse= 22 1.00D-06 NBFU= 7 0 2 2 0 7 2 2
Initial guess read from the checkpoint file:
C2H2-HF.chk
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU)
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= 488416.
SCF Done: E(RB+HF-LYP) = -76.9071835510 A.U. after 1 cycles
Convg = 0.2307D-10 -V/T = 2.0103
S**2 = 0.0000
Range of M.O.s used for correlation: 1 22
NBasis= 22 NAE= 7 NBE= 7 NFC= 0 NFV= 0
NROrb= 22 NOA= 7 NOB= 7 NVA= 15 NVB= 15
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1.
FoFDir/FoFCou used for L=0 through L=1.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 432679.
There are 9 degrees of freedom in the 1st order CPHF.
9 vectors were produced by pass 0.
AX will form 9 AO Fock derivatives at one time.
9 vectors were produced by pass 1.
9 vectors were produced by pass 2.
9 vectors were produced by pass 3.
9 vectors were produced by pass 4.
2 vectors were produced by pass 5.
1 vectors were produced by pass 6.
Inv2: IOpt= 1 Iter= 1 AM= 9.22D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 48 with in-core refinement.
Isotropic polarizability for W= 0.000000 12.63 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -10.12919 -10.12874 -0.75331 -0.56549 -0.49954
Alpha occ. eigenvalues -- -0.29021 -0.29021
Alpha virt. eigenvalues -- 0.05615 0.05615 0.12225 0.17065 0.48516

14
Alpha virt. eigenvalues -- 0.71261 0.71261 0.71423 0.81676 0.81676
Alpha virt. eigenvalues -- 1.02541 1.08316 1.25369 1.30435 2.00703
Condensed to atoms (all electrons):
1 2 3 4
1 C 4.926659 0.371765 0.974457 -0.024932
2 H 0.371765 0.404554 -0.024932 0.000666
3 C 0.974457 -0.024932 4.926659 0.371765
4 H -0.024932 0.000666 0.371765 0.404554
Mulliken atomic charges:
1
1 C -0.247948
2 H 0.247948
3 C -0.247948
4 H 0.247948
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 H 0.000000
3 C 0.000000
4 H 0.000000
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 C -0.214057
2 H 0.214057
3 C -0.214057
4 H 0.214057
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 H 0.000000
3 C 0.000000
4 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 60.1525
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.2460 YY= -13.2460 ZZ= -6.9384
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.1025 YY= -2.1025 ZZ= 4.2051
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -13.5150 YYYY= -13.5150 ZZZZ= -36.1840 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.5050 XXZZ= -11.6096 YYZZ= -11.6096
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.476688890301D+01 E-N=-2.274834880208D+02 KE= 7.612350957598D+01
Symmetry AG KE= 3.762804646984D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 3.094629527502D-32
Symmetry B3G KE= 2.267468891345D-32
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.405955702946D+01
Symmetry B2U KE= 2.217953038342D+00
Symmetry B3U KE= 2.217953038342D+00

15
 Exact polarizability: 5.693 0.000 5.693 0.000 0.000 26.493
Approx polarizability: 6.238 0.000 6.238 0.000 0.000 49.676
Full mass-weighted force constant matrix:
Low frequencies --- -5.6008 -5.6008 0.0004 0.0005 0.0010 715.4967
Low frequencies --- 715.4967 792.0978 792.0978
Diagonal vibrational polarizability:
4.3788906 4.3788906 0.1929255
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
PIG PIG PIU
Frequencies -- 715.4966 715.4966 792.0978
Red. masses -- 1.5703 1.5703 1.0848
Frc consts -- 0.4736 0.4736 0.4010
IR Inten -- 0.0000 0.0000 102.0913
Atom AN X Y Z X Y Z X Y Z
1 6 0.16 0.00 0.00 0.00 0.16 0.00 -0.06 0.00 0.00
2 1 -0.69 0.00 0.00 0.00 -0.69 0.00 0.70 0.00 0.00
3 6 -0.16 0.00 0.00 0.00 -0.16 0.00 -0.06 0.00 0.00
4 1 0.69 0.00 0.00 0.00 0.69 0.00 0.70 0.00 0.00
4 5 6
PIU SGG SGU
Frequencies -- 792.0978 2091.4413 3435.8860
Red. masses -- 1.0848 3.7310 1.0848
Frc consts -- 0.4010 9.6153 7.5454
IR Inten -- 102.0913 0.0000 84.6319
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.06 0.00 0.00 0.00 0.35 0.00 0.00 0.06
2 1 0.00 0.70 0.00 0.00 0.00 0.61 0.00 0.00 -0.70
3 6 0.00 -0.06 0.00 0.00 0.00 -0.35 0.00 0.00 0.06
4 1 0.00 0.70 0.00 0.00 0.00 -0.61 0.00 0.00 -0.70
7
SGG
Frequencies -- 3547.0114
Red. masses -- 1.2383
Frc consts -- 9.1793
IR Inten -- 0.0000
Atom AN X Y Z
1 6 0.00 0.00 -0.10
2 1 0.00 0.00 0.70
3 6 0.00 0.00 0.10
4 1 0.00 0.00 -0.70

-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 1 and mass 1.00783
Molecular mass: 26.01565 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 0.00000 50.97343 50.97343
X 0.00000 0.94344 0.33153
Y 0.00000 -0.33153 0.94344
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 2.
Rotational temperature (Kelvin) 1.69920
Rotational constant (GHZ): 35.405527

16
Zero-point vibrational energy 72311.4 (Joules/Mol)
17.28285 (Kcal/Mol)
Vibrational temperatures: 1029.44 1029.44 1139.65 1139.65 3009.11
(Kelvin) 4943.47 5103.35

Zero-point correction= 0.027542 (Hartree/Particle)

Thermal correction to Energy= 0.030277
Thermal correction to Enthalpy= 0.031222
Thermal correction to Gibbs Free Energy= 0.008611
Sum of electronic and zero-point Energies= -76.879642
Sum of electronic and thermal Energies= -76.876906
Sum of electronic and thermal Enthalpies= -76.875962
Sum of electronic and thermal Free Energies= -76.898573

E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 18.999 7.904 47.588
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 35.704
Rotational 0.592 1.987 10.879
Vibrational 17.518 2.936 1.005
Q Log10(Q) Ln(Q)
Total Bot 0.109456D-03 -3.960759 -9.119986
Total V=0 0.510083D+09 8.707641 20.050084
Vib (Bot) 0.239206D-12 -12.621228 -29.061452
Vib (V=0) 0.111474D+01 0.047172 0.108618
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.521564D+07 6.717307 15.467171
Rotational 0.877327D+02 1.943162 4.474295
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000008708 0.000000000 0.000000000
2 1 -0.000003162 0.000000000 0.000000000
3 6 0.000008708 0.000000000 0.000000000
4 1 0.000003162 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000008708 RMS 0.000003782

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000011870 RMS 0.000004794
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.41580
R2 -0.00919 1.14537
R3 0.00044 -0.00919 0.41580
A1 0.00000 0.00000 0.00000 0.06841
A2 0.00000 0.00000 0.00000 0.02055 0.06841
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A3 A4
A3 0.06841
A4 0.02055 0.06841
Eigenvalues --- 0.04786 0.04786 0.08896 0.08896 0.41537
Eigenvalues --- 0.41601 1.14561
Angle between quadratic step and forces= 25.90 degrees.
Linear search not attempted -- first point.

17
 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000
Iteration 2 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 2.00732 0.00000 0.00000 0.00001 0.00001 2.00732
R2 2.27456 0.00001 0.00000 0.00001 0.00001 2.27457
R3 2.00732 0.00000 0.00000 0.00001 0.00001 2.00732
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000013 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
Predicted change in Energy=-8.701016D-11
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
--------------------------
--------------------------
! Name Definition Value Derivative Info.
!
-------------------------------------------------------------------------------
-
! R1 R(1,2) 1.0622 -DE/DX = 0.0
!
! R2 R(1,3) 1.2036 -DE/DX = 0.0
!
! R3 R(3,4) 1.0622 -DE/DX = 0.0
!
! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0
!
! A2 L(1,3,4,-2,-1) 180.0 -DE/DX = 0.0
!
! A3 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0
!
! A4 L(1,3,4,-3,-2) 180.0 -DE/DX = 0.0
!
-------------------------------------------------------------------------------
-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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18
 Money is a good servant but a bad master.
-- French Proverb
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 Mon Dec 01 15:45:02 2014.

19