01503585H2 OPT.LOG
Default is to use a total of 8 processors:
8 via shared-memory
1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 9612.
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Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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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.
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64W-G09RevD.01 13-Apr-2013
28-Feb-2019
******************************************
%chk=H:\1styearlab\01503585H2_OPT.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine
pop=(full,nbo)
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1,40=1/1,7;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(-5);
2/9=110/2;
6/7=3,19=2,28=1,40=1/1,7;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 0. 0. 0.65
H 0. 0. -0.65
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3 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 1 0 0.000000 0.000000 0.650000
2 1 0 0.000000 0.000000 -0.650000
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
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 1 0 0.000000 0.000000 0.650000
2 1 0 0.000000 0.000000 -0.650000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 593.4379885 593.4379885
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 3 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
10 basis functions, 14 primitive gaussians, 10 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4070593912 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T EigKep= 2.66D-01 NBF= 3 0 1 1 0 3 1 1
NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1
ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
(SGU)
The electronic state of the initial guess is 1-SGG.
Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1.09691171994 A.U. after 5 cycles
NFock= 5 Conv=0.78D-08 -V/T= 2.2801
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.34770
Alpha virt. eigenvalues -- -0.04652 0.77569 0.79798 1.66788 1.89185
Alpha virt. eigenvalues -- 1.89185 2.14446 2.14446 2.78969
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--V (SGG)--V (SGU)--V (SGG)--V
Eigenvalues -- -0.34770 -0.04652 0.77569 0.79798 1.66788
1 1 H 1S 0.27613 0.26354 0.90300 -0.91136 0.18679
2 2S 0.36798 0.84277 -0.70392 1.17796 -0.06185
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 3PZ -0.01280 0.01252 -0.09253 -0.02292 0.64254
6 2 H 1S 0.27613 -0.26354 0.90300 0.91136 0.18679
7 2S 0.36798 -0.84277 -0.70392 -1.17796 -0.06185
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.01280 0.01252 0.09253 -0.02292 -0.64254
6 7 8 9 10
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.89185 1.89185 2.14446 2.14446 2.78969
1 1 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01371
2 2S 0.00000 0.00000 0.00000 0.00000 -0.32439
3 3PX 0.00000 0.69465 0.72026 0.00000 0.00000
4 3PY 0.69465 0.00000 0.00000 0.72026 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.82474
6 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.01371
7 2S 0.00000 0.00000 0.00000 0.00000 0.32439
8 3PX 0.00000 0.69465 -0.72026 0.00000 0.00000
9 3PY 0.69465 0.00000 0.00000 -0.72026 0.00000
10 3PZ 0.00000 0.00000 0.00000 0.00000 0.82474
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.15249
2 2S 0.20322 0.27082
3 3PX 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000
5 3PZ -0.00707 -0.00942 0.00000 0.00000 0.00033
6 2 H 1S 0.15249 0.20322 0.00000 0.00000 -0.00707
7 2S 0.20322 0.27082 0.00000 0.00000 -0.00942
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00707 0.00942 0.00000 0.00000 -0.00033
6 7 8 9 10
6 2 H 1S 0.15249
7 2S 0.20322 0.27082
8 3PX 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00707 0.00942 0.00000 0.00000 0.00033
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.15249
2 2S 0.13378 0.27082
3 3PX 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033
6 2 H 1S 0.01639 0.06055 0.00000 0.00000 0.00094
7 2S 0.06055 0.16647 0.00000 0.00000 0.00145
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00094 0.00145 0.00000 0.00000 0.00007
6 7 8 9 10
6 2 H 1S 0.15249
7 2S 0.13378 0.27082
8 3PX 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033
Gross orbital populations:
1
1 1 H 1S 0.36415
2 2S 0.63306
3 3PX 0.00000
4 3PY 0.00000
5 3PZ 0.00279
6 2 H 1S 0.36415
7 2S 0.63306
8 3PX 0.00000
9 3PY 0.00000
10 3PZ 0.00279
Condensed to atoms (all electrons):
1 2
1 H 0.691197 0.308803
2 H 0.308803 0.691197
Mulliken charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
Electronic spatial extent (au): <R**2>= 7.8759
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= -2.5681 YY= -2.5681 ZZ= -1.3983
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3899 YY= -0.3899 ZZ= 0.7799
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= -2.7254 YYYY= -2.7254 ZZZZ= -6.4693 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.9085 XXZZ= -1.6302 YYZZ= -1.6302
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.070593912231D-01 E-N=-2.822606524154D+00 KE= 8.568889248468D-01
Symmetry AG KE= 8.568889248468D-01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 3.627663842994D-35
Symmetry B3G KE= 3.627663842994D-35
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.558834124649D-32
Symmetry B2U KE= 2.072627720484D-35
Symmetry B3U KE= 2.072627720484D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -0.347699 0.428444
2 (SGU)--V -0.046522 0.586680
3 (SGG)--V 0.775691 1.762458
4 (SGU)--V 0.797981 1.903976
5 (SGG)--V 1.667884 2.438871
6 (PIU)--V 1.891851 2.622518
7 (PIU)--V 1.891851 2.622518
8 (PIG)--V 2.144458 2.887053
9 (PIG)--V 2.144458 2.887053
10 (SGU)--V 2.789687 3.590034
Total kinetic energy from orbitals= 8.568889248468D-01
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: Title Card Required
Storage needed: 370 in NPA, 439 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 H 1 S Val( 1S) 0.99961 -0.19081
2 H 1 S Ryd( 2S) 0.00000 0.79108
3 H 1 px Ryd( 2p) 0.00000 2.01815
4 H 1 py Ryd( 2p) 0.00000 2.01815
5 H 1 pz Ryd( 2p) 0.00039 2.21824
6 H 2 S Val( 1S) 0.99961 -0.19081
7 H 2 S Ryd( 2S) 0.00000 0.79108
8 H 2 px Ryd( 2p) 0.00000 2.01815
9 H 2 py Ryd( 2p) 0.00000 2.01815
10 H 2 pz Ryd( 2p) 0.00039 2.21824
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 0.00000 0.00000 0.99961 0.00039 1.00000
H 2 0.00000 0.00000 0.99961 0.00039 1.00000
=======================================================================
* Total * 0.00000 0.00000 1.99922 0.00078 2.00000
Natural Population -------------------------------------------------------- Valence 1.99922 ( 99.9611% of 2) Natural Minimal Basis 1.99922 ( 99.9611% of 2) Natural Rydberg Basis 0.00078 ( 0.0389% of 2) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
H 1 1S( 1.00)
H 2 1S( 1.00)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) H 1 - H 2
( 50.00%) 0.7071* H 1 s( 99.96%)p 0.00( 0.04%)
0.9998 0.0000 0.0000 0.0000 -0.0197
( 50.00%) 0.7071* H 2 s( 99.96%)p 0.00( 0.04%)
0.9998 0.0000 0.0000 0.0000 0.0197
2. (0.00000) RY*( 1) H 1 s(100.00%)
3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%)
4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%)
5. (0.00000) RY*( 4) H 1 s( 0.04%)p99.99( 99.96%)
6. (0.00000) RY*( 1) H 2 s(100.00%)
7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%)
9. (0.00000) RY*( 4) H 2 s( 0.04%)p99.99( 99.96%)
10. (0.00000) BD*( 1) H 1 - H 2
( 50.00%) 0.7071* H 1 s( 99.96%)p 0.00( 0.04%)
( 50.00%) -0.7071* H 2 s( 99.96%)p 0.00( 0.04%)
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
None exceeding thresholds
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1
None above threshold
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H2)
1. BD ( 1) H 1 - H 2 2.00000 -0.34770
2. RY*( 1) H 1 0.00000 0.79108
3. RY*( 2) H 1 0.00000 2.01815
4. RY*( 3) H 1 0.00000 2.01815
5. RY*( 4) H 1 0.00000 2.21711
6. RY*( 1) H 2 0.00000 0.79108
7. RY*( 2) H 2 0.00000 2.01815
8. RY*( 3) H 2 0.00000 2.01815
9. RY*( 4) H 2 0.00000 2.21711
10. BD*( 1) H 1 - H 2 0.00000 -0.03167
-------------------------------
Total Lewis 2.00000 (100.0000%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00000 ( 0.0000%)
-------------------------------
Total unit 1 2.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 -0.095054802
2 1 0.000000000 0.000000000 0.095054802
-------------------------------------------------------------------
Cartesian Forces: Max 0.095054802 RMS 0.054879916
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.095054802 RMS 0.095054802
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 0.08803
ITU= 0
Eigenvalues --- 0.08803
RFO step: Lambda=-6.07348634D-02 EMin= 8.80333217D-02
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.470
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000
Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.45664 -0.09505 0.00000 -0.30000 -0.30000 2.15664
Item Value Threshold Converged?
Maximum Force 0.095055 0.000450 NO
RMS Force 0.095055 0.000300 NO
Maximum Displacement 0.150000 0.001800 NO
RMS Displacement 0.212132 0.001200 NO
Predicted change in Energy=-2.455494D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.570623
2 1 0 0.000000 0.000000 -0.570623
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
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 1 0 0.000000 0.000000 0.570623
2 1 0 0.000000 0.000000 -0.570623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 770.0215408 770.0215408
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 3 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
10 basis functions, 14 primitive gaussians, 10 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4636833954 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T EigKep= 2.34D-01 NBF= 3 0 1 1 0 3 1 1
NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1
Initial guess from the checkpoint file: "H:\1styearlab\01503585H2_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU)
(PIU)
ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1.12592544091 A.U. after 5 cycles
NFock= 5 Conv=0.67D-08 -V/T= 2.2462
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 -0.097031505
2 1 0.000000000 0.000000000 0.097031505
-------------------------------------------------------------------
Cartesian Forces: Max 0.097031505 RMS 0.056021166
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.097031505 RMS 0.097031505
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -2.90D-02 DEPred=-2.46D-02 R= 1.18D+00
TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1
R1 -0.00659
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- -0.00659
RFO step: Lambda=-1.00381923D-01 EMin=-6.58900971D-03
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.505
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785
Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785
Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.15664 -0.09703 0.00000 -0.50454 -0.50454 1.65211
Item Value Threshold Converged?
Maximum Force 0.097032 0.000450 NO
RMS Force 0.097032 0.000300 NO
Maximum Displacement 0.252269 0.001800 NO
RMS Displacement 0.356762 0.001200 NO
Predicted change in Energy=-4.979471D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.437128
2 1 0 0.000000 0.000000 -0.437128
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
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 1 0 0.000000 0.000000 0.437128
2 1 0 0.000000 0.000000 -0.437128
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1312.1512682 1312.1512682
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 3 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
10 basis functions, 14 primitive gaussians, 10 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.6052879931 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T EigKep= 1.71D-01 NBF= 3 0 1 1 0 3 1 1
NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1
Initial guess from the checkpoint file: "H:\1styearlab\01503585H2_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU)
(PIU)
ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1.16952567708 A.U. after 6 cycles
NFock= 6 Conv=0.19D-10 -V/T= 2.1262
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 -0.063553926
2 1 0.000000000 0.000000000 0.063553926
-------------------------------------------------------------------
Cartesian Forces: Max 0.063553926 RMS 0.036692876
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.063553926 RMS 0.063553926
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
DE= -4.36D-02 DEPred=-4.98D-02 R= 8.76D-01
TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00
Trust test= 8.76D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
R1
R1 0.06635
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.06635
RFO step: Lambda= 0.00000000D+00 EMin= 6.63529593D-02
Quartic linear search produced a step of 0.55161.
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.07830865
Iteration 2 RMS(Cart)= 0.05537257 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.52D-18 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.65211 -0.06355 -0.27831 0.00000 -0.27831 1.37380
Item Value Threshold Converged?
Maximum Force 0.063554 0.000450 NO
RMS Force 0.063554 0.000300 NO
Maximum Displacement 0.139154 0.001800 NO
RMS Displacement 0.196794 0.001200 NO
Predicted change in Energy=-1.511790D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.363491
2 1 0 0.000000 0.000000 -0.363491
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
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 1 0 0.000000 0.000000 0.363491
2 1 0 0.000000 0.000000 -0.363491
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1897.6423213 1897.6423213
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 3 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
10 basis functions, 14 primitive gaussians, 10 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.7279093292 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T EigKep= 1.31D-01 NBF= 3 0 1 1 0 3 1 1
NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1
Initial guess from the checkpoint file: "H:\1styearlab\01503585H2_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU)
(PIU)
ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1.17836372668 A.U. after 6 cycles
NFock= 6 Conv=0.54D-09 -V/T= 2.0181
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 0.011957995
2 1 0.000000000 0.000000000 -0.011957995
-------------------------------------------------------------------
Cartesian Forces: Max 0.011957995 RMS 0.006903951
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.011957995 RMS 0.011957995
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
DE= -8.84D-03 DEPred=-1.51D-02 R= 5.85D-01
TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.4270D+00 8.3493D-01
Trust test= 5.85D-01 RLast= 2.78D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
R1
R1 0.27132
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.27132
RFO step: Lambda= 0.00000000D+00 EMin= 2.71324377D-01
Quartic linear search produced a step of -0.10935.
Iteration 1 RMS(Cart)= 0.02151974 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 9.32D-19 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.37380 0.01196 0.03043 0.00000 0.03043 1.40423
Item Value Threshold Converged?
Maximum Force 0.011958 0.000450 NO
RMS Force 0.011958 0.000300 NO
Maximum Displacement 0.015217 0.001800 NO
RMS Displacement 0.021520 0.001200 NO
Predicted change in Energy=-2.382736D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.371544
2 1 0 0.000000 0.000000 -0.371544
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
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 1 0 0.000000 0.000000 0.371544
2 1 0 0.000000 0.000000 -0.371544
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1816.2795009 1816.2795009
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 3 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
10 basis functions, 14 primitive gaussians, 10 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.7121335513 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1
NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1
Initial guess from the checkpoint file: "H:\1styearlab\01503585H2_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU)
(PIU)
Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
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.
SCF Done: E(RB3LYP) = -1.17853929886 A.U. after 4 cycles
NFock= 4 Conv=0.35D-09 -V/T= 2.0316
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 -0.000210791
2 1 0.000000000 0.000000000 0.000210791
-------------------------------------------------------------------
Cartesian Forces: Max 0.000210791 RMS 0.000121700
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000210791 RMS 0.000210791
Search for a local minimum.
Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 4 5
DE= -1.76D-04 DEPred=-2.38D-04 R= 7.37D-01
TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 1.4270D+00 9.1301D-02
Trust test= 7.37D-01 RLast= 3.04D-02 DXMaxT set to 8.49D-01
The second derivative matrix:
R1
R1 0.39985
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.39985
RFO step: Lambda= 0.00000000D+00 EMin= 3.99848230D-01
Quartic linear search produced a step of -0.01824.
Iteration 1 RMS(Cart)= 0.00039247 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.70D-20 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.40423 -0.00021 -0.00056 0.00000 -0.00056 1.40368
Item Value Threshold Converged?
Maximum Force 0.000211 0.000450 YES
RMS Force 0.000211 0.000300 YES
Maximum Displacement 0.000278 0.001800 YES
RMS Displacement 0.000392 0.001200 YES
Predicted change in Energy=-5.540678D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7431 -DE/DX = -0.0002 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.371544
2 1 0 0.000000 0.000000 -0.371544
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
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 1 0 0.000000 0.000000 0.371544
2 1 0 0.000000 0.000000 -0.371544
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1816.2795009 1816.2795009
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.43152
Alpha virt. eigenvalues -- 0.10088 0.57711 1.03585 1.67474 1.67474
Alpha virt. eigenvalues -- 2.37832 2.61534 2.61534 4.15142
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V
Eigenvalues -- -0.43152 0.10088 0.57711 1.03585 1.67474
1 1 H 1S 0.32471 0.17241 0.74192 -0.90236 0.00000
2 2S 0.27055 1.63282 -0.67788 1.48107 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000 0.61129
5 3PZ -0.01536 0.01056 -0.04079 -0.24950 0.00000
6 2 H 1S 0.32471 -0.17241 0.74192 0.90236 0.00000
7 2S 0.27055 -1.63282 -0.67788 -1.48107 0.00000
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.61129
10 3PZ 0.01536 0.01056 0.04079 -0.24950 0.00000
6 7 8 9 10
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.67474 2.37832 2.61534 2.61534 4.15142
1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41268
2 2S 0.00000 -0.19259 0.00000 0.00000 -0.19012
3 3PX 0.61129 0.00000 0.86911 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.86911 0.00000
5 3PZ 0.00000 0.64648 0.00000 0.00000 1.57498
6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41268
7 2S 0.00000 -0.19259 0.00000 0.00000 0.19012
8 3PX 0.61129 0.00000 -0.86911 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 -0.86911 0.00000
10 3PZ 0.00000 -0.64648 0.00000 0.00000 1.57498
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.21088
2 2S 0.17570 0.14639
3 3PX 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000
5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047
6 2 H 1S 0.21088 0.17570 0.00000 0.00000 -0.00998
7 2S 0.17570 0.14639 0.00000 0.00000 -0.00831
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047
6 7 8 9 10
6 2 H 1S 0.21088
7 2S 0.17570 0.14639
8 3PX 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.21088
2 2S 0.11566 0.14639
3 3PX 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
6 2 H 1S 0.09543 0.08925 0.00000 0.00000 0.00468
7 2S 0.08925 0.12487 0.00000 0.00000 0.00129
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00468 0.00129 0.00000 0.00000 0.00019
6 7 8 9 10
6 2 H 1S 0.21088
7 2S 0.11566 0.14639
8 3PX 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
Gross orbital populations:
1
1 1 H 1S 0.51590
2 2S 0.47747
3 3PX 0.00000
4 3PY 0.00000
5 3PZ 0.00663
6 2 H 1S 0.51590
7 2S 0.47747
8 3PX 0.00000
9 3PY 0.00000
10 3PZ 0.00663
Condensed to atoms (all electrons):
1 2
1 H 0.589069 0.410931
2 H 0.410931 0.589069
Mulliken charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
Electronic spatial extent (au): <R**2>= 5.1246
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= -2.0295 YY= -2.0295 ZZ= -1.5077
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1739 YY= -0.1739 ZZ= 0.3479
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= -1.8765 YYYY= -1.8765 ZZZZ= -2.7694 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.6255 XXZZ= -0.7892 YYZZ= -0.7892
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.121335512812D-01 E-N=-3.644794250796D+00 KE= 1.142444265355D+00
Symmetry AG KE= 1.142444265355D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 2.249052761584D-34
Symmetry B3G KE= 2.249052761584D-34
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.111155072886D-31
Symmetry B2U KE= 6.477886997821D-35
Symmetry B3U KE= 6.477886997821D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -0.431516 0.571222
2 (SGU)--V 0.100883 0.493434
3 (SGG)--V 0.577112 1.407730
4 (SGU)--V 1.035851 2.257580
5 (PIU)--V 1.674738 2.448593
6 (PIU)--V 1.674738 2.448593
7 (SGG)--V 2.378318 3.274528
8 (PIG)--V 2.615338 3.359273
9 (PIG)--V 2.615338 3.359273
10 (SGU)--V 4.151425 5.414394
Total kinetic energy from orbitals= 1.142444265355D+00
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: Title Card Required
Storage needed: 370 in NPA, 439 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 H 1 S Val( 1S) 0.99944 -0.03379
2 H 1 S Ryd( 2S) 0.00000 0.71754
3 H 1 px Ryd( 2p) 0.00000 2.14504
4 H 1 py Ryd( 2p) 0.00000 2.14504
5 H 1 pz Ryd( 2p) 0.00056 3.22229
6 H 2 S Val( 1S) 0.99944 -0.03379
7 H 2 S Ryd( 2S) 0.00000 0.71754
8 H 2 px Ryd( 2p) 0.00000 2.14504
9 H 2 py Ryd( 2p) 0.00000 2.14504
10 H 2 pz Ryd( 2p) 0.00056 3.22229
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 0.00000 0.00000 0.99944 0.00056 1.00000
H 2 0.00000 0.00000 0.99944 0.00056 1.00000
=======================================================================
* Total * 0.00000 0.00000 1.99888 0.00112 2.00000
Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% of 2) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
H 1 1S( 1.00)
H 2 1S( 1.00)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) H 1 - H 2
( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%)
0.9997 0.0000 0.0000 0.0000 -0.0237
( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%)
0.9997 0.0000 0.0000 0.0000 0.0237
2. (0.00000) RY*( 1) H 1 s(100.00%)
3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%)
4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%)
5. (0.00000) RY*( 4) H 1 s( 0.06%)p99.99( 99.94%)
6. (0.00000) RY*( 1) H 2 s(100.00%)
7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%)
9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%)
10. (0.00000) BD*( 1) H 1 - H 2
( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%)
( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%)
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
None exceeding thresholds
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1
None above threshold
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H2)
1. BD ( 1) H 1 - H 2 2.00000 -0.43152
2. RY*( 1) H 1 0.00000 0.71754
3. RY*( 2) H 1 0.00000 2.14504
4. RY*( 3) H 1 0.00000 2.14504
5. RY*( 4) H 1 0.00000 3.21572
6. RY*( 1) H 2 0.00000 0.71754
7. RY*( 2) H 2 0.00000 2.14504
8. RY*( 3) H 2 0.00000 2.14504
9. RY*( 4) H 2 0.00000 3.21572
10. BD*( 1) H 1 - H 2 0.00000 0.37707
-------------------------------
Total Lewis 2.00000 (100.0000%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00000 ( 0.0000%)
-------------------------------
Total unit 1 2.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|H2|YC14518|2
8-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g
rid=ultrafine pop=(full,nbo)||Title Card Required||0,1|H,0.,0.,0.37154
35171|H,0.,0.,-0.3715435171||Version=EM64W-G09RevD.01|State=1-SGG|HF=-
1.1785393|RMSD=3.501e-010|RMSF=1.217e-004|Dipole=0.,0.,0.|Quadrupole=-
0.1293154,-0.1293154,0.2586309,0.,0.,0.|PG=D*H [C*(H1.H1)]||@
At the touch of love, everyone becomves a poet.
-- Plato
Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Feb 28 10:47:35 2019.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=3,18=1,28=1,40=1/1,7;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "H:\1styearlab\01503585H2_OPT.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
H,0,0.,0.,0.3715435171
H,0,0.,0.,-0.3715435171
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7431 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 1 0 0.000000 0.000000 0.371544
2 1 0 0.000000 0.000000 -0.371544
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
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 1 0 0.000000 0.000000 0.371544
2 1 0 0.000000 0.000000 -0.371544
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1816.2795009 1816.2795009
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 3 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
10 basis functions, 14 primitive gaussians, 10 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.7121335513 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1
NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1
Initial guess from the checkpoint file: "H:\1styearlab\01503585H2_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
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.
Skip diagonalization as Alpha Fock matrix is already diagonal.
SCF Done: E(RB3LYP) = -1.17853929886 A.U. after 1 cycles
NFock= 1 Conv=0.00D+00 -V/T= 2.0316
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 10
NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 3 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=860931.
There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6.
6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.63D+00 1.90D+00.
AX will form 6 AO Fock derivatives at one time.
2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 4.66D-02 2.15D-01.
1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.15D-06 1.07D-03.
InvSVY: IOpt=1 It= 1 EMax= 4.29D-18
Solved reduced A of dimension 9 with 6 vectors.
Isotropic polarizability for W= 0.000000 2.51 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.43152
Alpha virt. eigenvalues -- 0.10088 0.57711 1.03585 1.67474 1.67474
Alpha virt. eigenvalues -- 2.37832 2.61534 2.61534 4.15142
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V
Eigenvalues -- -0.43152 0.10088 0.57711 1.03585 1.67474
1 1 H 1S 0.32471 0.17241 0.74192 -0.90236 0.00000
2 2S 0.27055 1.63282 -0.67788 1.48107 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000 0.61129
5 3PZ -0.01536 0.01056 -0.04079 -0.24950 0.00000
6 2 H 1S 0.32471 -0.17241 0.74192 0.90236 0.00000
7 2S 0.27055 -1.63282 -0.67788 -1.48107 0.00000
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.61129
10 3PZ 0.01536 0.01056 0.04079 -0.24950 0.00000
6 7 8 9 10
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.67474 2.37832 2.61534 2.61534 4.15142
1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41268
2 2S 0.00000 -0.19259 0.00000 0.00000 -0.19012
3 3PX 0.61129 0.00000 0.86911 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.86911 0.00000
5 3PZ 0.00000 0.64648 0.00000 0.00000 1.57498
6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41268
7 2S 0.00000 -0.19259 0.00000 0.00000 0.19012
8 3PX 0.61129 0.00000 -0.86911 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 -0.86911 0.00000
10 3PZ 0.00000 -0.64648 0.00000 0.00000 1.57498
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.21088
2 2S 0.17570 0.14639
3 3PX 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000
5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047
6 2 H 1S 0.21088 0.17570 0.00000 0.00000 -0.00998
7 2S 0.17570 0.14639 0.00000 0.00000 -0.00831
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047
6 7 8 9 10
6 2 H 1S 0.21088
7 2S 0.17570 0.14639
8 3PX 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.21088
2 2S 0.11566 0.14639
3 3PX 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
6 2 H 1S 0.09543 0.08925 0.00000 0.00000 0.00468
7 2S 0.08925 0.12487 0.00000 0.00000 0.00129
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00468 0.00129 0.00000 0.00000 0.00019
6 7 8 9 10
6 2 H 1S 0.21088
7 2S 0.11566 0.14639
8 3PX 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
Gross orbital populations:
1
1 1 H 1S 0.51590
2 2S 0.47747
3 3PX 0.00000
4 3PY 0.00000
5 3PZ 0.00663
6 2 H 1S 0.51590
7 2S 0.47747
8 3PX 0.00000
9 3PY 0.00000
10 3PZ 0.00663
Condensed to atoms (all electrons):
1 2
1 H 0.589069 0.410931
2 H 0.410931 0.589069
Mulliken charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
APT charges:
1
1 H 0.000000
2 H 0.000000
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
Electronic spatial extent (au): <R**2>= 5.1246
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= -2.0295 YY= -2.0295 ZZ= -1.5077
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1739 YY= -0.1739 ZZ= 0.3479
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= -1.8765 YYYY= -1.8765 ZZZZ= -2.7694 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.6255 XXZZ= -0.7892 YYZZ= -0.7892
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.121335512812D-01 E-N=-3.644794250796D+00 KE= 1.142444265355D+00
Symmetry AG KE= 1.142444265355D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 2.249052761584D-34
Symmetry B3G KE= 2.249052761584D-34
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.083325972420D-31
Symmetry B2U KE= 6.477886997821D-35
Symmetry B3U KE= 6.477886997821D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -0.431516 0.571222
2 (SGU)--V 0.100883 0.493434
3 (SGG)--V 0.577112 1.407730
4 (SGU)--V 1.035851 2.257580
5 (PIU)--V 1.674738 2.448593
6 (PIU)--V 1.674738 2.448593
7 (SGG)--V 2.378318 3.274528
8 (PIG)--V 2.615338 3.359273
9 (PIG)--V 2.615338 3.359273
10 (SGU)--V 4.151425 5.414394
Total kinetic energy from orbitals= 1.142444265355D+00
Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.368
Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.769
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: Title Card Required
Storage needed: 370 in NPA, 439 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 H 1 S Val( 1S) 0.99944 -0.03379
2 H 1 S Ryd( 2S) 0.00000 0.71754
3 H 1 px Ryd( 2p) 0.00000 2.14504
4 H 1 py Ryd( 2p) 0.00000 2.14504
5 H 1 pz Ryd( 2p) 0.00056 3.22229
6 H 2 S Val( 1S) 0.99944 -0.03379
7 H 2 S Ryd( 2S) 0.00000 0.71754
8 H 2 px Ryd( 2p) 0.00000 2.14504
9 H 2 py Ryd( 2p) 0.00000 2.14504
10 H 2 pz Ryd( 2p) 0.00056 3.22229
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 0.00000 0.00000 0.99944 0.00056 1.00000
H 2 0.00000 0.00000 0.99944 0.00056 1.00000
=======================================================================
* Total * 0.00000 0.00000 1.99888 0.00112 2.00000
Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% of 2) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
H 1 1S( 1.00)
H 2 1S( 1.00)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) H 1 - H 2
( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%)
0.9997 0.0000 0.0000 0.0000 -0.0237
( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%)
0.9997 0.0000 0.0000 0.0000 0.0237
2. (0.00000) RY*( 1) H 1 s(100.00%)
3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%)
4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%)
5. (0.00000) RY*( 4) H 1 s( 0.06%)p99.99( 99.94%)
6. (0.00000) RY*( 1) H 2 s(100.00%)
7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%)
9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%)
10. (0.00000) BD*( 1) H 1 - H 2
( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%)
( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%)
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
None exceeding thresholds
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1
None above threshold
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H2)
1. BD ( 1) H 1 - H 2 2.00000 -0.43152
2. RY*( 1) H 1 0.00000 0.71754
3. RY*( 2) H 1 0.00000 2.14504
4. RY*( 3) H 1 0.00000 2.14504
5. RY*( 4) H 1 0.00000 3.21572
6. RY*( 1) H 2 0.00000 0.71754
7. RY*( 2) H 2 0.00000 2.14504
8. RY*( 3) H 2 0.00000 2.14504
9. RY*( 4) H 2 0.00000 3.21572
10. BD*( 1) H 1 - H 2 0.00000 0.37707
-------------------------------
Total Lewis 2.00000 (100.0000%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00000 ( 0.0000%)
-------------------------------
Total unit 1 2.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -0.0001 -0.0001 -0.0001 88.7232 88.7232 4461.4778
Diagonal vibrational polarizability:
0.0000000 0.0000000 0.0000000
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
SGG
Frequencies -- 4461.4778
Red. masses -- 1.0078
Frc consts -- 11.8193
IR Inten -- 0.0000
Atom AN X Y Z
1 1 0.00 0.00 0.71
2 1 0.00 0.00 -0.71
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 1 and mass 1.00783
Molecular mass: 2.01565 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 0.00000 0.99365 0.99365
X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 2.
Rotational temperature (Kelvin) 87.16756
Rotational constant (GHZ): 1816.279501
Zero-point vibrational energy 26685.6 (Joules/Mol)
6.37800 (Kcal/Mol)
Vibrational temperatures: 6419.06
(Kelvin)
Zero-point correction= 0.010164 (Hartree/Particle)
Thermal correction to Energy= 0.012524
Thermal correction to Enthalpy= 0.013469
Thermal correction to Gibbs Free Energy= -0.001324
Sum of electronic and zero-point Energies= -1.168375
Sum of electronic and thermal Energies= -1.166015
Sum of electronic and thermal Enthalpies= -1.165071
Sum of electronic and thermal Free Energies= -1.179863
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 7.859 4.968 31.134
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 28.080
Rotational 0.592 1.987 3.054
Vibrational 6.378 0.000 0.000
Q Log10(Q) Ln(Q)
Total Bot 0.406467D+01 0.609025 1.402332
Total V=0 0.192366D+06 5.284128 12.167154
Vib (Bot) 0.211299D-04 -4.675103 -10.764822
Vib (V=0) 0.100000D+01 0.000000 0.000000
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.112481D+06 5.051078 11.630537
Rotational 0.171021D+01 0.233050 0.536617
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 -0.000210791
2 1 0.000000000 0.000000000 0.000210791
-------------------------------------------------------------------
Cartesian Forces: Max 0.000210791 RMS 0.000121700
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000210791 RMS 0.000210791
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
R1 0.37958
ITU= 0
Eigenvalues --- 0.37958
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00039267 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.70D-20 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.40423 -0.00021 0.00000 -0.00056 -0.00056 1.40368
Item Value Threshold Converged?
Maximum Force 0.000211 0.000450 YES
RMS Force 0.000211 0.000300 YES
Maximum Displacement 0.000278 0.001800 YES
RMS Displacement 0.000393 0.001200 YES
Predicted change in Energy=-5.852867D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7431 -DE/DX = -0.0002 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|H2|YC14518|2 8-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|H,0.,0.,0.3715435171|H,0.,0., -0.3715435171||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.1785393|RMSD =0.000e+000|RMSF=1.217e-004|ZeroPoint=0.010164|Thermal=0.0125245|Dipol e=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.|Polar=0.5819648,0.,0.5819648,0.,0.,6.3684848|PG=D*H [C*(H1.H1)] |NImag=0||0.00015011,0.,0.00015011,0.,0.,0.37958065,-0.00015011,0.,0., 0.00015011,0.,-0.00015011,0.,0.,0.00015011,0.,0.,-0.37958065,0.,0.,0.3 7958065||0.,0.,0.00021079,0.,0.,-0.00021079|||@
The cat could very well be man's best friend
but would never stoop to admitting it.
-- Doug Larson
Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Feb 28 10:48:01 2019.