HS4018 H2 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= 12104.
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This is part of the Gaussian(R) 09 program. It is based on
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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,
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trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
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---------------------------------------------------------------
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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
14-Mar-2019
******************************************
%chk=\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_o
pt.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;
---------------
H2 Optimisation
---------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 0. 0. 0.3
H 0. 0. -0.3
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.6 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 0.300000
2 1 0 0.000000 0.000000 -0.300000
---------------------------------------------------------------------
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 0.300000
2 1 0 0.000000 0.000000 -0.300000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682
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 0.8819620143 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= 5.64D-02 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) (PIU) (PIU) (SGG) (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) = -1.15928019702 A.U. after 6 cycles
NFock= 6 Conv=0.33D-08 -V/T= 1.8944
**********************************************************************
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 -- -0.46409
Alpha virt. eigenvalues -- 0.14027 0.52464 1.17748 1.67786 1.67786
Alpha virt. eigenvalues -- 2.63604 2.77867 2.77867 5.27445
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V
Eigenvalues -- -0.46409 0.14027 0.52464 1.17748 1.67786
1 1 H 1S 0.34236 0.13350 0.69555 -0.74644 0.00000
2 2S 0.23864 2.08227 -0.67460 1.59279 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000 0.57869
5 3PZ -0.01625 0.01201 -0.01124 -0.39578 0.00000
6 2 H 1S 0.34236 -0.13350 0.69555 0.74644 0.00000
7 2S 0.23864 -2.08227 -0.67460 -1.59279 0.00000
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.57869
10 3PZ 0.01625 0.01201 0.01124 -0.39578 0.00000
6 7 8 9 10
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.67786 2.63604 2.77867 2.77867 5.27445
1 1 H 1S 0.00000 0.41311 0.00000 0.00000 2.83733
2 2S 0.00000 -0.20432 0.00000 0.00000 -0.08833
3 3PX 0.57869 0.00000 0.99316 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.99316 0.00000
5 3PZ 0.00000 0.72395 0.00000 0.00000 -2.06019
6 2 H 1S 0.00000 0.41311 0.00000 0.00000 -2.83733
7 2S 0.00000 -0.20432 0.00000 0.00000 0.08833
8 3PX 0.57869 0.00000 -0.99316 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 -0.99316 0.00000
10 3PZ 0.00000 -0.72395 0.00000 0.00000 -2.06019
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.23442
2 2S 0.16340 0.11390
3 3PX 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000
5 3PZ -0.01113 -0.00776 0.00000 0.00000 0.00053
6 2 H 1S 0.23442 0.16340 0.00000 0.00000 -0.01113
7 2S 0.16340 0.11390 0.00000 0.00000 -0.00776
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 0.01113 0.00776 0.00000 0.00000 -0.00053
6 7 8 9 10
6 2 H 1S 0.23442
7 2S 0.16340 0.11390
8 3PX 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000
10 3PZ 0.01113 0.00776 0.00000 0.00000 0.00053
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.23442
2 2S 0.10757 0.11390
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 0.00053
6 2 H 1S 0.13759 0.09084 0.00000 0.00000 0.00590
7 2S 0.09084 0.10269 0.00000 0.00000 0.00107
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 0.00590 0.00107 0.00000 0.00000 0.00011
6 7 8 9 10
6 2 H 1S 0.23442
7 2S 0.10757 0.11390
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 0.00053
Gross orbital populations:
1
1 1 H 1S 0.57632
2 2S 0.41607
3 3PX 0.00000
4 3PY 0.00000
5 3PZ 0.00761
6 2 H 1S 0.57632
7 2S 0.41607
8 3PX 0.00000
9 3PY 0.00000
10 3PZ 0.00761
Condensed to atoms (all electrons):
1 2
1 H 0.563980 0.436020
2 H 0.436020 0.563980
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>= 4.4603
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= -1.8361 YY= -1.8361 ZZ= -1.4626
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1245 YY= -0.1245 ZZ= 0.2490
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= -1.5853 YYYY= -1.5853 ZZZZ= -2.0999 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.5284 XXZZ= -0.6212 YYZZ= -0.6212
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.819620143167D-01 E-N=-4.005262233991D+00 KE= 1.296171456506D+00
Symmetry AG KE= 1.296171456506D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 3.589492718113D-34
Symmetry B3G KE= 3.589492718113D-34
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.774030305097D-32
Symmetry B2U KE= 7.214940888098D-35
Symmetry B3U KE= 7.214940888098D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -0.464090 0.648086
2 (SGU)--V 0.140275 0.460425
3 (SGG)--V 0.524643 1.332269
4 (SGU)--V 1.177478 2.366168
5 (PIU)--V 1.677858 2.493142
6 (PIU)--V 1.677858 2.493142
7 (SGG)--V 2.636039 3.530927
8 (PIG)--V 2.778668 3.506562
9 (PIG)--V 2.778668 3.506562
10 (SGU)--V 5.274447 7.060810
Total kinetic energy from orbitals= 1.296171456506D+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: H2 Optimisation
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) 0.99950 0.07139
2 H 1 S Ryd( 2S) 0.00000 0.69179
3 H 1 px Ryd( 2p) 0.00000 2.22826
4 H 1 py Ryd( 2p) 0.00000 2.22826
5 H 1 pz Ryd( 2p) 0.00050 3.88122
6 H 2 S Val( 1S) 0.99950 0.07139
7 H 2 S Ryd( 2S) 0.00000 0.69179
8 H 2 px Ryd( 2p) 0.00000 2.22826
9 H 2 py Ryd( 2p) 0.00000 2.22826
10 H 2 pz Ryd( 2p) 0.00050 3.88122
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 0.00000 0.00000 0.99950 0.00050 1.00000
H 2 0.00000 0.00000 0.99950 0.00050 1.00000
=======================================================================
* Total * 0.00000 0.00000 1.99899 0.00101 2.00000
Natural Population -------------------------------------------------------- Valence 1.99899 ( 99.9496% of 2) Natural Minimal Basis 1.99899 ( 99.9496% of 2) Natural Rydberg Basis 0.00101 ( 0.0504% 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( 99.95%)p 0.00( 0.05%)
0.9997 0.0000 0.0000 0.0000 -0.0224
( 50.00%) 0.7071* H 2 s( 99.95%)p 0.00( 0.05%)
0.9997 0.0000 0.0000 0.0000 0.0224
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( 0.05%)p99.99( 99.95%)
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( 0.05%)p99.99( 99.95%)
10. (0.00000) BD*( 1) H 1 - H 2
( 50.00%) 0.7071* H 1 s( 99.95%)p 0.00( 0.05%)
( 50.00%) -0.7071* H 2 s( 99.95%)p 0.00( 0.05%)
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 -0.46409
2. RY*( 1) H 1 0.00000 0.69179
3. RY*( 2) H 1 0.00000 2.22826
4. RY*( 3) H 1 0.00000 2.22826
5. RY*( 4) H 1 0.00000 3.86973
6. RY*( 1) H 2 0.00000 0.69179
7. RY*( 2) H 2 0.00000 2.22826
8. RY*( 3) H 2 0.00000 2.22826
9. RY*( 4) H 2 0.00000 3.86973
10. BD*( 1) H 1 - H 2 0.00000 0.62984
-------------------------------
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 0.168346675
2 1 0.000000000 0.000000000 -0.168346675
-------------------------------------------------------------------
Cartesian Forces: Max 0.168346675 RMS 0.097194998
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.168346675 RMS 0.168346675
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 0.66291
ITU= 0
Eigenvalues --- 0.66291
RFO step: Lambda=-4.03014824D-02 EMin= 6.62913423D-01
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.03939577
Iteration 2 RMS(Cart)= 0.02785702 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.33D-18 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.13384 0.16835 0.00000 0.23940 0.23940 1.37323
Item Value Threshold Converged?
Maximum Force 0.168347 0.000450 NO
RMS Force 0.168347 0.000300 NO
Maximum Displacement 0.119698 0.001800 NO
RMS Displacement 0.169278 0.001200 NO
Predicted change in Energy=-2.130559D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.363341
2 1 0 0.000000 0.000000 -0.363341
---------------------------------------------------------------------
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 0.363341
2 1 0 0.000000 0.000000 -0.363341
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1899.2070018 1899.2070018
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 0.7282093623 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_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) = -1.17835689070 A.U. after 6 cycles
NFock= 6 Conv=0.53D-09 -V/T= 2.0178
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 0.012196416
2 1 0.000000000 0.000000000 -0.012196416
-------------------------------------------------------------------
Cartesian Forces: Max 0.012196416 RMS 0.007041604
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.012196416 RMS 0.012196416
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= -1.91D-02 DEPred=-2.13D-02 R= 8.95D-01
TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1819D-01
Trust test= 8.95D-01 RLast= 2.39D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1
R1 0.65227
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.65227
RFO step: Lambda= 0.00000000D+00 EMin= 6.52268240D-01
Quartic linear search produced a step of 0.13497.
Iteration 1 RMS(Cart)= 0.02284769 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 9.89D-19 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.37323 0.01220 0.03231 0.00000 0.03231 1.40554
Item Value Threshold Converged?
Maximum Force 0.012196 0.000450 NO
RMS Force 0.012196 0.000300 NO
Maximum Displacement 0.016156 0.001800 NO
RMS Displacement 0.022848 0.001200 NO
Predicted change in Energy=-5.358955D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.371891
2 1 0 0.000000 0.000000 -0.371891
---------------------------------------------------------------------
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 0.371891
2 1 0 0.000000 0.000000 -0.371891
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1812.8903272 1812.8903272
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 0.7114688212 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_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) = -1.17853869610 A.U. after 4 cycles
NFock= 4 Conv=0.40D-09 -V/T= 2.0322
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 -0.000707687
2 1 0.000000000 0.000000000 0.000707687
-------------------------------------------------------------------
Cartesian Forces: Max 0.000707687 RMS 0.000408584
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000707687 RMS 0.000707687
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 -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 2 3
DE= -1.82D-04 DEPred=-5.36D-05 R= 3.39D+00
TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 8.4853D-01 9.6935D-02
Trust test= 3.39D+00 RLast= 3.23D-02 DXMaxT set to 5.05D-01
The second derivative matrix:
R1
R1 0.39937
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.39937
RFO step: Lambda= 0.00000000D+00 EMin= 3.99365443D-01
Quartic linear search produced a step of -0.05780.
Iteration 1 RMS(Cart)= 0.00132057 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 5.72D-20 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.40554 -0.00071 -0.00187 0.00000 -0.00187 1.40368
Item Value Threshold Converged?
Maximum Force 0.000708 0.000450 NO
RMS Force 0.000708 0.000300 NO
Maximum Displacement 0.000934 0.001800 YES
RMS Displacement 0.001321 0.001200 NO
Predicted change in Energy=-6.251990D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.371397
2 1 0 0.000000 0.000000 -0.371397
---------------------------------------------------------------------
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 0.371397
2 1 0 0.000000 0.000000 -0.371397
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1817.7175802 1817.7175802
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 0.7124154192 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_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) = -1.17853935735 A.U. after 4 cycles
NFock= 4 Conv=0.13D-11 -V/T= 2.0314
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 0.000000298
2 1 0.000000000 0.000000000 -0.000000298
-------------------------------------------------------------------
Cartesian Forces: Max 0.000000298 RMS 0.000000172
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000000298 RMS 0.000000298
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 -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 3 4
DE= -6.61D-07 DEPred=-6.25D-07 R= 1.06D+00
Trust test= 1.06D+00 RLast= 1.87D-03 DXMaxT set to 5.05D-01
The second derivative matrix:
R1
R1 0.37909
ITU= 0 1
Eigenvalues --- 0.37909
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-1.43773882D-13.
DidBck=F Rises=F RFO-DIIS coefs: 0.99958 0.00042
Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.40D-23 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.40368 0.00000 0.00000 0.00000 0.00000 1.40368
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
Predicted change in Energy=-1.167770D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.371397
2 1 0 0.000000 0.000000 -0.371397
---------------------------------------------------------------------
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 0.371397
2 1 0 0.000000 0.000000 -0.371397
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1817.7175802 1817.7175802
**********************************************************************
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 -- -0.43158
Alpha virt. eigenvalues -- 0.10097 0.57700 1.03609 1.67471 1.67471
Alpha virt. eigenvalues -- 2.37888 2.61567 2.61567 4.15286
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V
Eigenvalues -- -0.43158 0.10097 0.57700 1.03609 1.67471
1 1 H 1S 0.32475 0.17234 0.74182 -0.90218 0.00000
2 2S 0.27049 1.63357 -0.67787 1.48128 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000 0.61122
5 3PZ -0.01536 0.01056 -0.04073 -0.24977 0.00000
6 2 H 1S 0.32475 -0.17234 0.74182 0.90218 0.00000
7 2S 0.27049 -1.63357 -0.67787 -1.48128 0.00000
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.61122
10 3PZ 0.01536 0.01056 0.04073 -0.24977 0.00000
6 7 8 9 10
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.67471 2.37888 2.61567 2.61567 4.15286
1 1 H 1S 0.00000 0.38957 0.00000 0.00000 -1.41476
2 2S 0.00000 -0.19261 0.00000 0.00000 -0.18976
3 3PX 0.61122 0.00000 0.86930 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.86930 0.00000
5 3PZ 0.00000 0.64659 0.00000 0.00000 1.57584
6 2 H 1S 0.00000 0.38957 0.00000 0.00000 1.41476
7 2S 0.00000 -0.19261 0.00000 0.00000 0.18976
8 3PX 0.61122 0.00000 -0.86930 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 -0.86930 0.00000
10 3PZ 0.00000 -0.64659 0.00000 0.00000 1.57584
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.21092
2 2S 0.17568 0.14632
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 0.21092 0.17568 0.00000 0.00000 -0.00998
7 2S 0.17568 0.14632 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 0.21092
7 2S 0.17568 0.14632
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 0.21092
2 2S 0.11565 0.14632
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 0.09551 0.08926 0.00000 0.00000 0.00468
7 2S 0.08926 0.12483 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 0.21092
7 2S 0.11565 0.14632
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 0.51601
2 2S 0.47735
3 3PX 0.00000
4 3PY 0.00000
5 3PZ 0.00663
6 2 H 1S 0.51601
7 2S 0.47735
8 3PX 0.00000
9 3PY 0.00000
10 3PZ 0.00663
Condensed to atoms (all electrons):
1 2
1 H 0.589017 0.410983
2 H 0.410983 0.589017
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>= 5.1232
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= -2.0291 YY= -2.0291 ZZ= -1.5076
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1738 YY= -0.1738 ZZ= 0.3477
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= -1.8759 YYYY= -1.8759 ZZZZ= -2.7679 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.6253 XXZZ= -0.7888 YYZZ= -0.7888
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.124154191984D-01 E-N=-3.645450890932D+00 KE= 1.142713151721D+00
Symmetry AG KE= 1.142713151721D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 2.251259463956D-34
Symmetry B3G KE= 2.251259463956D-34
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 2.268335162315D-32
Symmetry B2U KE= 6.480159073966D-35
Symmetry B3U KE= 6.480159073966D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -0.431577 0.571357
2 (SGU)--V 0.100966 0.493361
3 (SGG)--V 0.577004 1.407577
4 (SGU)--V 1.036093 2.257788
5 (PIU)--V 1.674709 2.448639
6 (PIU)--V 1.674709 2.448639
7 (SGG)--V 2.378876 3.275103
8 (PIG)--V 2.615665 3.359581
9 (PIG)--V 2.615665 3.359581
10 (SGU)--V 4.152863 5.416551
Total kinetic energy from orbitals= 1.142713151721D+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: H2 Optimisation
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 -0.03361
2 H 1 S Ryd( 2S) 0.00000 0.71748
3 H 1 px Ryd( 2p) 0.00000 2.14519
4 H 1 py Ryd( 2p) 0.00000 2.14519
5 H 1 pz Ryd( 2p) 0.00056 3.22324
6 H 2 S Val( 1S) 0.99944 -0.03361
7 H 2 S Ryd( 2S) 0.00000 0.71748
8 H 2 px Ryd( 2p) 0.00000 2.14519
9 H 2 py Ryd( 2p) 0.00000 2.14519
10 H 2 pz Ryd( 2p) 0.00056 3.22324
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 -0.43158
2. RY*( 1) H 1 0.00000 0.71748
3. RY*( 2) H 1 0.00000 2.14519
4. RY*( 3) H 1 0.00000 2.14519
5. RY*( 4) H 1 0.00000 3.21667
6. RY*( 1) H 2 0.00000 0.71748
7. RY*( 2) H 2 0.00000 2.14519
8. RY*( 3) H 2 0.00000 2.14519
9. RY*( 4) H 2 0.00000 3.21667
10. BD*( 1) H 1 - H 2 0.00000 0.37750
-------------------------------
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-135-029|FOpt|RB3LYP|6-31G(d,p)|H2|HS4018|14
-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr
id=ultrafine pop=(full,nbo)||H2 Optimisation||0,1|H,0.,0.,0.3713965155
|H,0.,0.,-0.3713965155||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.178
5394|RMSD=1.288e-012|RMSF=1.718e-007|Dipole=0.,0.,0.|Quadrupole=-0.129
2348,-0.1292348,0.2584696,0.,0.,0.|PG=D*H [C*(H1.H1)]||@
ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?":
... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN.
-- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 12:05:20 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_opt.chk" --------------- H2 Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,0.3713965155 H,0,0.,0.,-0.3713965155 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 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 0.371397
2 1 0 0.000000 0.000000 -0.371397
---------------------------------------------------------------------
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 0.371397
2 1 0 0.000000 0.000000 -0.371397
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 1817.7175802 1817.7175802
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 0.7124154192 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_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) = -1.17853935735 A.U. after 1 cycles
NFock= 1 Conv=0.00D+00 -V/T= 2.0314
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= 3.62D+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= 4.65D-02 2.14D-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= 3.18D-17
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 -- -0.43158
Alpha virt. eigenvalues -- 0.10097 0.57700 1.03609 1.67471 1.67471
Alpha virt. eigenvalues -- 2.37888 2.61567 2.61567 4.15286
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V
Eigenvalues -- -0.43158 0.10097 0.57700 1.03609 1.67471
1 1 H 1S 0.32475 0.17234 0.74182 -0.90218 0.00000
2 2S 0.27049 1.63357 -0.67787 1.48128 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.00000 0.61122
5 3PZ -0.01536 0.01056 -0.04073 -0.24977 0.00000
6 2 H 1S 0.32475 -0.17234 0.74182 0.90218 0.00000
7 2S 0.27049 -1.63357 -0.67787 -1.48128 0.00000
8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 0.00000 0.61122
10 3PZ 0.01536 0.01056 0.04073 -0.24977 0.00000
6 7 8 9 10
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.67471 2.37888 2.61567 2.61567 4.15286
1 1 H 1S 0.00000 0.38957 0.00000 0.00000 -1.41476
2 2S 0.00000 -0.19261 0.00000 0.00000 -0.18976
3 3PX 0.61122 0.00000 0.86930 0.00000 0.00000
4 3PY 0.00000 0.00000 0.00000 0.86930 0.00000
5 3PZ 0.00000 0.64659 0.00000 0.00000 1.57584
6 2 H 1S 0.00000 0.38957 0.00000 0.00000 1.41476
7 2S 0.00000 -0.19261 0.00000 0.00000 0.18976
8 3PX 0.61122 0.00000 -0.86930 0.00000 0.00000
9 3PY 0.00000 0.00000 0.00000 -0.86930 0.00000
10 3PZ 0.00000 -0.64659 0.00000 0.00000 1.57584
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.21092
2 2S 0.17568 0.14632
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 0.21092 0.17568 0.00000 0.00000 -0.00998
7 2S 0.17568 0.14632 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 0.21092
7 2S 0.17568 0.14632
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 0.21092
2 2S 0.11565 0.14632
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 0.09551 0.08926 0.00000 0.00000 0.00468
7 2S 0.08926 0.12483 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 0.21092
7 2S 0.11565 0.14632
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 0.51601
2 2S 0.47735
3 3PX 0.00000
4 3PY 0.00000
5 3PZ 0.00663
6 2 H 1S 0.51601
7 2S 0.47735
8 3PX 0.00000
9 3PY 0.00000
10 3PZ 0.00663
Condensed to atoms (all electrons):
1 2
1 H 0.589017 0.410983
2 H 0.410983 0.589017
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>= 5.1232
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= -2.0291 YY= -2.0291 ZZ= -1.5076
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1738 YY= -0.1738 ZZ= 0.3477
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= -1.8759 YYYY= -1.8759 ZZZZ= -2.7679 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.6253 XXZZ= -0.7888 YYZZ= -0.7888
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.124154191984D-01 E-N=-3.645450890932D+00 KE= 1.142713151721D+00
Symmetry AG KE= 1.142713151721D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 2.251259463956D-34
Symmetry B3G KE= 2.251259463956D-34
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 2.809387480665D-32
Symmetry B2U KE= 6.480159073966D-35
Symmetry B3U KE= 6.480159073966D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -0.431577 0.571357
2 (SGU)--V 0.100966 0.493361
3 (SGG)--V 0.577004 1.407577
4 (SGU)--V 1.036093 2.257788
5 (PIU)--V 1.674709 2.448639
6 (PIU)--V 1.674709 2.448639
7 (SGG)--V 2.378876 3.275103
8 (PIG)--V 2.615665 3.359581
9 (PIG)--V 2.615665 3.359581
10 (SGU)--V 4.152863 5.416551
Total kinetic energy from orbitals= 1.142713151721D+00
Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.365
Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.764
******************************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: H2 Optimisation
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 -0.03361
2 H 1 S Ryd( 2S) 0.00000 0.71748
3 H 1 px Ryd( 2p) 0.00000 2.14519
4 H 1 py Ryd( 2p) 0.00000 2.14519
5 H 1 pz Ryd( 2p) 0.00056 3.22324
6 H 2 S Val( 1S) 0.99944 -0.03361
7 H 2 S Ryd( 2S) 0.00000 0.71748
8 H 2 px Ryd( 2p) 0.00000 2.14519
9 H 2 py Ryd( 2p) 0.00000 2.14519
10 H 2 pz Ryd( 2p) 0.00056 3.22324
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 -0.43158
2. RY*( 1) H 1 0.00000 0.71748
3. RY*( 2) H 1 0.00000 2.14519
4. RY*( 3) H 1 0.00000 2.14519
5. RY*( 4) H 1 0.00000 3.21667
6. RY*( 1) H 2 0.00000 0.71748
7. RY*( 2) H 2 0.00000 2.14519
8. RY*( 3) H 2 0.00000 2.14519
9. RY*( 4) H 2 0.00000 3.21667
10. BD*( 1) H 1 - H 2 0.00000 0.37750
-------------------------------
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 --- -3.3313 -3.3313 0.0001 0.0001 0.0001 4465.6824
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 -- 4465.6824
Red. masses -- 1.0078
Frc consts -- 11.8416
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 0.99286 0.99286
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) 87.23658
Rotational constant (GHZ): 1817.717580
Zero-point vibrational energy 26710.7 (Joules/Mol)
6.38401 (Kcal/Mol)
Vibrational temperatures: 6425.11
(Kelvin)
Zero-point correction= 0.010174 (Hartree/Particle)
Thermal correction to Energy= 0.012534
Thermal correction to Enthalpy= 0.013478
Thermal correction to Gibbs Free Energy= -0.001314
Sum of electronic and zero-point Energies= -1.168366
Sum of electronic and thermal Energies= -1.166005
Sum of electronic and thermal Enthalpies= -1.165061
Sum of electronic and thermal Free Energies= -1.179853
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 7.865 4.968 31.132
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 28.080
Rotational 0.592 1.987 3.052
Vibrational 6.384 0.000 0.000
Q Log10(Q) Ln(Q)
Total Bot 0.402046D+01 0.604275 1.391395
Total V=0 0.192214D+06 5.283784 12.166363
Vib (Bot) 0.209166D-04 -4.679509 -10.774967
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 0.170886D+01 0.232706 0.535826
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 0.000000298
2 1 0.000000000 0.000000000 -0.000000298
-------------------------------------------------------------------
Cartesian Forces: Max 0.000000298 RMS 0.000000172
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000000298 RMS 0.000000298
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 0.38030
ITU= 0
Eigenvalues --- 0.38030
Angle between quadratic step and forces= 90.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.40D-23 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.40368 0.00000 0.00000 0.00000 0.00000 1.40368
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|H2|HS4018|14 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||H2 Optimisation||0,1|H,0.,0.,0.3713965155|H,0.,0.,-0.37 13965155||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.1785394|RMSD=0.00 0e+000|RMSF=1.718e-007|ZeroPoint=0.0101736|Thermal=0.012534|Dipole=0., 0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|Polar=0.581925,0.,0.581925,0.,0.,6.3650566|PG=D*H [C*(H1.H1)]|NImag= 0||-0.00000021,0.,-0.00000021,0.,0.,0.38029645,0.00000021,0.,0.,-0.000 00021,0.,0.00000021,0.,0.,-0.00000021,0.,0.,-0.38029645,0.,0.,0.380296 45||0.,0.,-0.00000030,0.,0.,0.00000030|||@
WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT
ANYTHING.
T. A. EDISON.
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 Mar 14 12:05:46 2019.