Entering Gaussian System, Link 0=H:/g09w/g09.

exe
Input=C:/PROGRA~1/WebMO/robin/22/[Link]
Output=C:/PROGRA~1/WebMO/robin/22/[Link]
Initial command:
H:/G09W\[Link] ".\[Link]" "C:/PROGRA~1/WebMO/robin/22/[Link]" /scrdir=".\"
Entering Link 1 = H:/G09W\[Link] PID= 7768.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

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

This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government

contracts under FAR:

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is

subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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the user acknowledges that Gaussian, Inc. is engaged in the
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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: IA32W-G09RevD.01 24-Apr-2013
17-Sep-2021
******************************************
----------------------------------------------------------------------
#N TD(NStates=10) B3LYP/6-31G(d) GFINPUT Pop=(Full,NTO) Density(Transi
tion=1) Geom=Connectivity
----------------------------------------------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,74=-5/1,2,8,3;
4//1;
5/5=2,38=5/2;
8/6=1,10=2,108=10/1;
9/41=10,42=1,70=2/14;
6/7=3,29=1,89=1/1;
99/5=1,9=1/99;
---
CH4
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
H 1 B4 2 A3 3 D2 0
Variables:
B1 1.1117
B2 1.11179
B3 1.11176
B4 1.11173
A1 109.47148
A2 109.47186
A3 109.47249
D1 -119.99439
D2 120.00185

2 tetrahedral angles replaced.

2 tetrahedral angles replaced.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.111700
3 1 0 1.048202 0.000000 -0.370595
4 1 0 -0.524002 0.907804 -0.370588
5 1 0 -0.524100 -0.907700 -0.370600
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.111700 0.000000
3 H 1.111786 1.815469 0.000000
4 H 1.111765 1.815451 1.815470 0.000000
5 H 1.111730 1.815438 1.815503 1.815504 0.000000
Stoichiometry CH4
Framework group C1[X(CH4)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.000016 0.000004 0.000004
2 1 0 -0.294225 0.217382 1.049796
3 1 0 0.648686 -0.902598 -0.023744
4 1 0 0.556952 0.867615 -0.416000
5 1 0 -0.911318 -0.182420 -0.610074
---------------------------------------------------------------------
Rotational constants (GHZ): 152.1473382 152.1432596 152.1392087
Standard basis: 6-31G(d) (6D, 7F)
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
2 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
 0.1612777588D+00 0.1000000000D+01
****
3 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
4 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
5 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****

There are 23 symmetry adapted cartesian basis functions of A symmetry.

There are 23 symmetry adapted basis functions of A symmetry.
23 basis functions, 44 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.1725986905 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.90D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=914366.
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) = -40.5175455435 A.U. after 9 cycles
NFock= 9 Conv=0.15D-08 -V/T= 2.0135
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 2 23
NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18
Keep R1, R2, and R3 ints in memory in canonical form, NReq=1320606.
Orbital symmetries:
Occupied (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
40 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Iteration 1 Dimension 40 NMult 0 NNew 40
CISAX will form 40 AO SS matrices at one time.
New state 4 was old state 5
New state 5 was old state 8
New state 6 was old state 11
New state 8 was old state 9
New state 9 was old state 6
New state 10 was old state 12
Iteration 2 Dimension 60 NMult 40 NNew 20
Iteration 3 Dimension 69 NMult 60 NNew 9
Iteration 4 Dimension 70 NMult 69 NNew 1
Convergence on energies, max DE= 3.02D-08.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************

Ground to excited state transition densities written to RWF 633

Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 -0.1287 0.6690 -0.1522 0.4873 0.1480
2 0.5644 0.0152 -0.4104 0.4872 0.1479
3 0.3901 0.1987 0.5436 0.4871 0.1479
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 -0.0001 0.0001 0.0000 0.0000
6 -0.0001 0.0000 -0.0001 0.0000 0.0000
7 0.0000 0.0001 0.0001 0.0000 0.0000
8 -0.0006 -0.0001 0.0002 0.0000 0.0000
9 -0.5293 1.3962 -0.1323 2.2469 0.8062
10 1.3501 0.4689 -0.4520 2.2470 0.8063
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0635 -0.3303 0.0751 0.1187 0.1738
2 -0.2786 -0.0075 0.2026 0.1187 0.1737
3 -0.1926 -0.0981 -0.2683 0.1187 0.1737
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0001 0.0000 0.0000 0.0000 0.0000
7 0.0000 -0.0001 -0.0001 0.0000 0.0000
8 0.0003 0.0000 -0.0001 0.0000 0.0000
9 0.2883 -0.7606 0.0721 0.6668 0.8259
10 -0.7355 -0.2555 0.2462 0.6669 0.8260
Ground to excited state transition magnetic dipole moments (Au):
 state X Y Z
1 -0.0001 0.0000 -0.0001
2 0.0000 0.0000 0.0000
3 0.0000 0.0002 -0.0001
4 -0.0870 -0.2022 -0.8597
5 -0.8619 -0.1689 0.1270
6 -0.1925 0.8474 -0.1798
7 0.0001 0.0001 0.0001
8 0.0000 0.0002 0.0000
9 0.0000 0.0000 0.0001
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ
YZ
1 0.0207 0.0722 -0.0928 -0.4070 0.0474
0.1215
2 -0.0201 -0.3735 0.3935 -0.0132 0.0507
0.1989
3 0.2840 -0.1015 -0.1824 0.0642 0.3511
0.0143
4 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
5 0.0000 0.0000 0.0000 0.0001 0.0000
0.0000
6 -0.0001 0.0001 0.0000 0.0000 -0.0001
0.0000
7 0.0094 0.0384 -0.0477 0.0338 -0.0205
0.0910
8 0.1026 -0.0675 -0.0350 -0.0092 -0.0584
-0.0100
9 0.0537 0.3321 -0.3851 -0.8722 0.0776
0.1684
10 0.1926 -0.8015 0.6079 -0.1553 0.4003
0.4658
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 -11.5840 29.7172 -18.1331 0.0000 90.00
2 -1.7892 -40.9430 42.7340 0.0006 90.00
3 13.3692 11.2343 -24.6052 -0.0006 90.00
4 0.0033 0.0018 0.0001 0.0017 90.00
5 -0.0082 0.0013 0.0000 -0.0023 90.00
6 0.0098 -0.0159 0.0063 0.0001 90.00
7 -0.0023 0.0025 -0.0002 0.0000 90.00
8 0.0022 -0.0026 0.0004 0.0000 90.00
9 -2.5193 73.2214 -70.7082 -0.0020 90.00
10 42.0546 -199.9338 157.8892 0.0034 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 -0.0101 0.0185 -0.0083 0.0000
2 0.0142 -0.0003 -0.0123 0.0005
3 -0.0025 -0.0212 0.0221 -0.0005
4 -0.0013 0.0018 0.0043 0.0016
5 0.0092 -0.0090 -0.0065 -0.0021
6 -0.0184 0.0298 -0.0113 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0071 -0.0235 0.0104 -0.0020
 10 0.0074 -0.0129 0.0154 0.0033
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 -0.0082 -0.2209 -0.0114 0.2406 0.1604
2 -0.1572 -0.0001 -0.0831 0.2405 0.1603
3 -0.0751 -0.0195 -0.1459 0.2405 0.1603
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 -0.1526 -1.0619 -0.0095 1.2240 0.8160
10 -0.9930 -0.1198 -0.1113 1.2241 0.8161

Excitation energies and oscillator strengths:

Excited State 1: Singlet-A 12.3946 eV 100.03 nm f=0.1480

<S**2>=0.000
5 -> 6 0.70203
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -40.0620517475
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: Singlet-A 12.3951 eV 100.03 nm f=0.1479

<S**2>=0.000
3 -> 6 -0.22303
4 -> 6 0.66566

Excited State 3: Singlet-A 12.3951 eV 100.03 nm f=0.1479

<S**2>=0.000
3 -> 6 0.66569
4 -> 6 0.22303

Excited State 4: Singlet-A 13.4220 eV 92.37 nm f=0.0000

<S**2>=0.000
4 -> 7 -0.49026
5 -> 8 0.49660

Excited State 5: Singlet-A 13.4222 eV 92.37 nm f=0.0000

<S**2>=0.000
3 -> 7 0.49109
5 -> 9 0.49734

Excited State 6: Singlet-A 13.4226 eV 92.37 nm f=0.0000

<S**2>=0.000
3 -> 8 0.48041
3 -> 9 0.13665
4 -> 8 -0.13680
4 -> 9 0.48052

Excited State 7: Singlet-A 13.6691 eV 90.70 nm f=0.0000

<S**2>=0.000
3 -> 7 0.48396
5 -> 8 0.14047
5 -> 9 -0.46883

Excited State 8: Singlet-A 13.6693 eV 90.70 nm f=0.0000

<S**2>=0.000
3 -> 8 -0.14547
 3 -> 9 0.25736
4 -> 7 -0.15285
4 -> 8 0.50457
4 -> 9 0.21224
5 -> 7 -0.25680
5 -> 8 -0.14319

Excited State 9: Singlet-A 14.6462 eV 84.65 nm f=0.8062

<S**2>=0.000
3 -> 9 -0.14664
4 -> 7 0.41744
4 -> 8 0.15065
5 -> 7 -0.30823
5 -> 8 0.37803
5 -> 9 0.15735

Excited State 10: Singlet-A 14.6464 eV 84.65 nm f=0.8063

<S**2>=0.000
3 -> 8 -0.18831
3 -> 9 0.41951
4 -> 7 0.21691
5 -> 7 0.39567
5 -> 8 0.24828
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran=
180.
Alpha spin Natural Transition Orbitals for state 1:
1 2 3 4 5
O O O O O
Eigenvalues -- 0.00000 0.00012 0.00031 0.00747 0.99284
1 1 C 1S 0.99285 -0.14826 0.11129 -0.06935 0.00019
2 2S 0.04942 0.28442 -0.21349 0.13304 -0.00036
3 2PX 0.00000 -0.02746 0.20306 0.38431 -0.08194
4 2PY 0.00000 0.05984 0.10389 0.03995 0.42476
5 2PZ 0.00000 0.28613 0.28685 -0.15163 -0.09620
6 3S -0.01425 0.27713 -0.20803 0.12964 -0.00035
7 3PX 0.00000 -0.01339 0.09905 0.18747 -0.03998
8 3PY 0.00000 0.02919 0.05068 0.01949 0.20722
9 3PZ 0.00000 0.13957 0.13993 -0.07397 -0.04693
10 4XX -0.00927 -0.00679 -0.01264 -0.00215 -0.00106
11 4YY -0.00927 -0.00453 0.00345 0.01884 -0.00368
12 4ZZ -0.00927 0.01417 0.00704 -0.01536 0.00473
13 4XY 0.00000 -0.00223 -0.00314 -0.00019 0.02385
14 4XZ 0.00000 -0.00916 -0.01700 -0.00771 -0.00278
15 4YZ 0.00000 0.00455 -0.00063 -0.01076 -0.00711
16 2 H 1S -0.00016 0.29053 0.08206 -0.10998 0.00905
17 2S 0.00251 0.19344 0.11276 -0.12085 0.00785
18 3 H 1S -0.00016 0.05288 -0.05625 0.17537 -0.25807
19 2S 0.00251 -0.01081 -0.00612 0.12443 -0.22176
20 4 H 1S -0.00016 0.05063 -0.02491 0.23177 0.21544
21 2S 0.00251 -0.01275 0.02082 0.17289 0.18526
22 5 H 1S -0.00016 0.00427 -0.29987 -0.11083 0.03307
23 2S 0.00251 -0.05260 -0.21551 -0.12158 0.02849
6 7 8 9 10
V V V V V
Eigenvalues -- 0.99284 0.00747 0.00031 0.00012 0.00000
1 1 C 1S -0.16308 0.00207 -0.00835 -0.00084 0.04911
2 2S 0.21491 -0.00273 0.01101 0.00112 -1.34559
3 2PX -0.03453 0.01493 0.41987 0.12627 -0.18624
4 2PY 0.01011 0.48421 -0.35627 -0.80856 -0.01744
 5 2PZ 0.01087 -0.10573 0.22857 0.02630 0.05646
6 3S 2.47489 -0.03133 0.12660 0.01261 2.71270
7 3PX -0.09874 0.08470 0.87086 -0.33393 0.10346
8 3PY 0.02887 1.16632 0.69578 1.30067 -0.08582
9 3PZ 0.03114 -0.25268 0.26369 -0.74680 0.01989
10 4XX -0.00864 -0.02468 -0.06454 -0.01969 0.09998
11 4YY -0.02033 0.01447 0.17217 -0.17508 -0.32157
12 4ZZ -0.00968 0.01070 -0.10961 0.19457 0.05853
13 4XY 0.00250 0.06151 0.21244 0.10659 -0.13555
14 4XZ -0.00099 -0.00794 -0.09650 0.06990 0.12898
15 4YZ 0.00306 -0.02690 0.26526 -0.45245 0.22144
16 2 H 1S -0.03254 0.00475 -0.01803 0.08413 0.29745
17 2S -1.03968 0.05570 -0.25033 0.49979 -0.72380
18 3 H 1S -0.00764 0.19265 -0.28123 -0.39827 0.31823
19 2S -0.84664 1.24344 -0.17613 1.21673 -0.68823
20 4 H 1S -0.01517 -0.21306 0.08901 0.31665 0.89526
21 2S -0.90491 -1.42420 -1.06088 -1.15390 -1.11600
22 5 H 1S -0.03218 0.01678 0.20578 -0.00299 0.22889
23 2S -1.03689 0.17354 1.29146 -0.58213 -0.62465

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

Populations using transition density between ground and state 1.

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

Orbital symmetries:
Occupied (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.17462 -0.68474 -0.38602 -0.38602 -0.38600
Alpha virt. eigenvalues -- 0.11324 0.17074 0.17076 0.17077 0.53879
Alpha virt. eigenvalues -- 0.53880 0.53880 0.88403 0.88406 0.88408
Alpha virt. eigenvalues -- 0.92101 1.09419 1.66004 1.66005 2.21893
Alpha virt. eigenvalues -- 2.21895 2.21901 4.16578
Natural Transition Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -10.17462 -0.68474 -0.38602 -0.38602 -0.38600
1 1 C 1S 0.99285 -0.19793 0.00000 0.00000 0.00000
2 2S 0.04942 0.37970 0.00000 0.00000 0.00000
3 2PX 0.00000 -0.00001 0.12112 0.41779 -0.08470
4 2PY 0.00000 0.00000 0.11594 0.05245 0.42450
5 2PZ 0.00000 0.00001 0.41023 -0.13818 -0.09496
6 3S -0.01425 0.36998 -0.00001 0.00001 0.00000
7 3PX 0.00000 0.00000 0.05908 0.20381 -0.04132
8 3PY 0.00000 0.00000 0.05655 0.02559 0.20709
9 3PZ 0.00000 0.00000 0.20011 -0.06740 -0.04633
10 4XX -0.00927 0.00127 -0.01399 -0.00362 -0.00104
11 4YY -0.00927 0.00127 -0.00113 0.01959 -0.00381
12 4ZZ -0.00927 0.00127 0.01512 -0.01597 0.00485
13 4XY 0.00000 0.00000 -0.00385 -0.00028 0.02385
14 4XZ 0.00000 0.00000 -0.01857 -0.00937 -0.00273
15 4YZ 0.00000 0.00000 0.00292 -0.01138 -0.00703
16 2 H 1S -0.00016 0.13295 0.24961 -0.15241 0.01040
17 2S 0.00251 0.03915 0.21454 -0.13100 0.00894
18 3 H 1S -0.00016 0.13293 -0.02128 0.13480 -0.25888
19 2S 0.00251 0.03915 -0.01829 0.11587 -0.22253
20 4 H 1S -0.00016 0.13293 -0.00156 0.19938 0.21421
21 2S 0.00251 0.03915 -0.00134 0.17138 0.18414
22 5 H 1S -0.00016 0.13294 -0.22679 -0.18176 0.03426
23 2S 0.00251 0.03915 -0.19493 -0.15623 0.02945
6 7 8 9 10
V V V V V
Eigenvalues -- 0.11324 0.17074 0.17076 0.17077 0.53879
1 1 C 1S -0.16419 -0.00001 0.00001 0.00001 0.00000
2 2S 0.20303 0.00001 -0.00002 -0.00001 -0.00001
3 2PX 0.00005 -0.09933 0.37783 -0.00356 -0.03467
4 2PY -0.00002 0.37034 0.09662 -0.07842 -0.10718
5 2PZ -0.00004 -0.07496 -0.02332 -0.38270 -0.77192
6 3S 2.51269 0.00018 -0.00032 -0.00035 0.00011
7 3PX 0.00014 -0.33641 1.27979 -0.01207 0.06444
8 3PY -0.00005 1.25428 0.32725 -0.26565 0.19927
9 3PZ -0.00009 -0.25389 -0.07897 -1.29637 1.43496
10 4XX -0.01262 0.00061 0.00557 -0.00941 0.05106
11 4YY -0.01262 0.00388 -0.01379 -0.00481 0.02313
12 4ZZ -0.01261 -0.00449 0.00822 0.01423 -0.07419
13 4XY 0.00000 -0.01801 -0.00017 -0.00309 0.02355
14 4XZ 0.00000 0.00159 0.01078 -0.01153 0.06260
15 4YZ 0.00000 0.00472 0.00800 0.00457 -0.02571
16 2 H 1S -0.02498 -0.00939 0.03468 0.12638 -0.46595
17 2S -0.96509 -0.12918 0.47714 1.73860 -0.20879
18 3 H 1S -0.02502 0.12010 -0.04793 -0.02347 0.05238
19 2S -0.96533 1.65131 -0.65910 -0.32262 0.02346
20 4 H 1S -0.02501 -0.08992 -0.09195 -0.02698 0.11815
21 2S -0.96528 -1.23649 -1.26459 -0.37099 0.05290
22 5 H 1S -0.02500 -0.02078 0.10519 -0.07595 0.29540
23 2S -0.96520 -0.28588 1.44697 -1.04450 0.13233
11 12 13 14 15
V V V V V
Eigenvalues -- 0.53880 0.53880 0.88403 0.88406 0.88408
1 1 C 1S 0.00000 0.00000 -0.00002 0.00003 0.00004
2 2S 0.00003 -0.00004 0.00020 -0.00037 -0.00038
3 2PX -0.58785 0.51169 0.19490 -0.80595 0.03860
4 2PY -0.50374 -0.58600 -0.79110 -0.18308 0.17211
5 2PZ 0.09634 0.05839 0.15858 0.07720 0.81116
6 3S -0.00008 0.00015 -0.00032 0.00062 0.00055
7 3PX 1.09280 -0.95117 -0.28167 1.16476 -0.05579
8 3PY 0.93631 1.08916 1.14331 0.26459 -0.24873
9 3PZ -0.17907 -0.10850 -0.22919 -0.11157 -1.17227
10 4XX 0.02926 -0.00680 -0.00768 -0.05392 0.09970
11 4YY -0.05708 0.05372 -0.03745 0.14557 0.04432
12 4ZZ 0.02783 -0.04692 0.04515 -0.09167 -0.14404
13 4XY -0.04381 -0.08536 0.18664 -0.00074 0.03247
14 4XZ 0.05703 -0.01374 -0.01901 -0.10683 0.12366
15 4YZ 0.04969 0.00182 -0.05050 -0.08368 -0.04440
16 2 H 1S 0.09315 -0.12260 0.06068 -0.26916 -0.84887
17 2S 0.04174 -0.05495 -0.11486 0.50923 1.60583
18 3 H 1S 0.04022 0.48623 -0.80976 0.34795 0.14500
19 2S 0.01794 0.21776 1.53139 -0.65789 -0.27397
20 4 H 1S -0.45517 -0.14018 0.62285 0.61930 0.16150
21 2S -0.20391 -0.06272 -1.17812 -1.17113 -0.30518
22 5 H 1S 0.32186 -0.22353 0.12572 -0.69721 0.54353
23 2S 0.14425 -0.10017 -0.23788 1.31881 -1.02774
16 17 18 19 20
V V V V V
Eigenvalues -- 0.92101 1.09419 1.66004 1.66005 2.21893
 1 1 C 1S 0.09891 -0.09599 -0.00001 0.00000 -0.00001
2 2S -0.77230 -2.05412 -0.00006 -0.00002 0.00002
3 2PX 0.00035 0.00000 0.00000 0.00000 -0.05066
4 2PY -0.00019 0.00000 0.00000 0.00000 0.11155
5 2PZ -0.00039 0.00000 0.00000 0.00000 -0.01790
6 3S 1.09421 5.28279 0.00018 0.00006 0.00005
7 3PX -0.00051 0.00004 0.00000 0.00000 -0.17524
8 3PY 0.00026 0.00001 0.00000 0.00000 0.38584
9 3PZ 0.00053 0.00007 0.00000 0.00000 -0.06192
10 4XX -0.01688 -0.11738 0.82339 0.00541 -0.00117
11 4YY -0.01696 -0.11737 -0.51435 0.35028 -0.36279
12 4ZZ -0.01675 -0.11734 -0.30904 -0.35569 0.36396
13 4XY 0.00003 0.00001 -0.05795 0.31809 1.02065
14 4XZ -0.00003 0.00002 -0.55156 -0.14332 -0.01217
15 4YZ 0.00005 0.00000 -0.01986 0.84387 -0.18413
16 2 H 1S 0.64639 -0.28264 -0.00002 -0.00001 -0.11772
17 2S -0.54645 -0.99401 -0.00003 -0.00001 0.01321
18 3 H 1S 0.64554 -0.28277 -0.00003 -0.00001 0.76949
19 2S -0.54481 -0.99373 -0.00003 -0.00001 -0.08646
20 4 H 1S 0.64573 -0.28273 -0.00004 -0.00001 -0.43947
21 2S -0.54518 -0.99379 -0.00003 -0.00001 0.04939
22 5 H 1S 0.64591 -0.28264 -0.00002 -0.00001 -0.21240
23 2S -0.54560 -0.99389 -0.00003 -0.00001 0.02385
21 22 23
V V V
Eigenvalues -- 2.21895 2.21901 4.16578
1 1 C 1S 0.00001 -0.00001 -0.48693
2 2S -0.00003 0.00002 2.94133
3 2PX 0.11301 -0.00094 0.00001
4 2PY 0.05019 0.01922 0.00000
5 2PZ -0.00701 0.12239 -0.00001
6 3S -0.00005 0.00007 2.38539
7 3PX 0.39084 -0.00326 0.00002
8 3PY 0.17358 0.06644 0.00000
9 3PZ -0.02423 0.42313 0.00002
10 4XX -0.34295 -0.53431 -1.87403
11 4YY 0.74186 -0.29174 -1.87402
12 4ZZ -0.39889 0.82604 -1.87405
13 4XY 0.17372 -0.22150 -0.00001
14 4XZ -0.65403 -0.64607 0.00000
15 4YZ -0.49248 0.28890 -0.00001
16 2 H 1S 0.17166 -0.76814 0.11972
17 2S -0.01927 0.08625 -0.47892
18 3 H 1S -0.16273 0.12050 0.11966
19 2S 0.01826 -0.01354 -0.47884
20 4 H 1S -0.63222 0.20087 0.11968
21 2S 0.07100 -0.02258 -0.47886
22 5 H 1S 0.62342 0.44667 0.11971
23 2S -0.06999 -0.05018 -0.47888
Density Matrix:
1 2 3 4 5
1 1 C 1S 0.00000
2 2S 0.00000 0.00000
3 2PX 0.01168 -0.01365 0.00182
4 2PY -0.06071 0.07097 -0.03584 0.00635
5 2PZ 0.01381 -0.01614 0.00417 0.01069 -0.00817
6 3S 0.00000 0.00000 -0.19734 1.02582 -0.23336
7 3PX 0.00558 -0.00644 0.00283 -0.05573 0.00648
8 3PY -0.02901 0.03345 -0.05579 0.00988 0.01666
 9 3PZ 0.00660 -0.00761 0.00651 0.01660 -0.01271
10 4XX 0.00018 -0.00023 0.00247 -0.00214 0.00052
11 4YY 0.00063 -0.00082 0.00050 -0.01298 0.00062
12 4ZZ -0.00081 0.00105 0.00024 -0.00158 0.00265
13 4XY -0.00410 0.00532 -0.00659 0.00137 0.00028
14 4XZ 0.00048 -0.00062 0.00154 0.00028 0.00107
15 4YZ 0.00123 -0.00159 0.00028 0.00166 -0.00594
16 2 H 1S -0.00153 0.00198 0.00205 -0.01049 0.00226
17 2S -0.00144 0.00195 0.08266 -0.43327 0.10155
18 3 H 1S 0.04434 -0.05744 0.00417 -0.01351 0.00232
19 2S 0.04199 -0.05681 0.03219 -0.36265 0.10063
20 4 H 1S -0.03710 0.04806 0.00047 -0.01292 0.00354
21 2S -0.03513 0.04753 0.12033 -0.37662 0.07119
22 5 H 1S -0.00571 0.00740 0.00241 -0.01041 0.00265
23 2S -0.00541 0.00732 0.07421 -0.43580 0.09250
6 7 8 9 10
6 3S -0.00001
7 3PX -0.09606 0.00233
8 3PY 0.49930 -0.04588 0.00813
9 3PZ -0.11358 0.00534 0.01368 -0.01046
10 4XX -0.00259 0.00150 -0.00082 0.00028 -0.00005
11 4YY -0.00904 0.00040 -0.00816 0.00058 0.00022
12 4ZZ 0.01163 -0.00033 0.00082 0.00100 -0.00013
13 4XY 0.05891 -0.00521 0.00129 0.00081 -0.00007
14 4XZ -0.00686 0.00130 0.00081 0.00044 -0.00009
15 4YZ -0.01759 0.00081 0.00164 -0.00333 0.00014
16 2 H 1S 0.02191 -0.00143 0.00918 -0.00356 -0.00037
17 2S 0.01908 0.03820 -0.19885 0.04548 0.00067
18 3 H 1S -0.63671 0.02331 -0.02556 -0.00303 0.00206
19 2S -0.55456 0.03395 -0.19299 0.04546 0.00276
20 4 H 1S 0.53275 -0.01986 -0.01872 0.01132 -0.00054
21 2S 0.46402 0.04139 -0.19418 0.04293 0.00007
22 5 H 1S 0.08203 0.00274 0.01037 0.00089 -0.00112
23 2S 0.07145 0.03750 -0.19910 0.04473 0.00045
11 12 13 14 15
11 4YY 0.00011
12 4ZZ -0.00019 0.00013
13 4XY -0.00085 0.00000 0.00026
14 4XZ 0.00025 -0.00005 0.00011 -0.00014
15 4YZ 0.00028 -0.00014 0.00027 0.00015 -0.00024
16 2 H 1S -0.00126 0.00129 0.00059 0.00051 -0.00325
17 2S 0.00254 -0.00350 -0.02364 0.00317 0.00447
18 3 H 1S 0.00625 0.00168 -0.00253 0.00058 -0.00049
19 2S 0.00649 -0.00073 -0.02200 0.00342 0.00663
20 4 H 1S -0.00580 -0.00202 -0.00131 -0.00005 0.00183
21 2S 0.00056 -0.00775 -0.02229 0.00134 0.00656
22 5 H 1S 0.00094 -0.00111 0.00247 -0.00094 0.00213
23 2S 0.00420 -0.00575 -0.02185 0.00252 0.00914
16 17 18 19 20
16 2 H 1S 0.00032
17 2S -0.00654 -0.01158
18 3 H 1S 0.00872 0.26765 -0.00943
19 2S 0.01597 0.23878 0.18996 0.33649
20 4 H 1S -0.00786 -0.22554 0.00147 -0.19953 0.00789
21 2S -0.03034 -0.21541 0.24750 0.04038 -0.15895
22 5 H 1S -0.00147 -0.03546 0.00787 -0.00939 -0.00872
23 2S -0.01249 -0.04037 0.26531 0.21546 -0.22795
21 22 23
21 2S -0.28156
22 5 H 1S -0.05569 0.00122
23 2S -0.23879 -0.02448 -0.04336
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 0.00000
2 2S 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00182
4 2PY 0.00000 0.00000 0.00000 0.00635
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00817
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00161 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00563 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00724
10 4XX 0.00001 -0.00017 0.00000 0.00000 0.00000
11 4YY 0.00005 -0.00058 0.00000 0.00000 0.00000
12 4ZZ -0.00006 0.00075 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.00005 0.00051 -0.00019 -0.00073 0.00076
17 2S -0.00013 0.00091 -0.00580 -0.02247 0.02543
18 3 H 1S 0.00132 -0.01494 0.00087 0.00390 -0.00002
19 2S 0.00377 -0.02649 0.00498 0.07809 -0.00057
20 4 H 1S -0.00110 0.01250 0.00008 -0.00359 -0.00047
21 2S -0.00315 0.02216 0.01599 -0.07795 -0.00707
22 5 H 1S -0.00017 0.00193 -0.00070 0.00061 -0.00052
23 2S -0.00049 0.00341 -0.01613 0.01897 -0.01346
6 7 8 9 10
6 3S -0.00001
7 3PX 0.00000 0.00233
8 3PY 0.00000 0.00000 0.00813
9 3PZ 0.00000 0.00000 0.00000 -0.01046
10 4XX -0.00163 0.00000 0.00000 0.00000 -0.00005
11 4YY -0.00570 0.00000 0.00000 0.00000 0.00007
12 4ZZ 0.00733 0.00000 0.00000 0.00000 -0.00004
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.00807 0.00019 0.00092 -0.00172 -0.00005
17 2S 0.01326 -0.00592 -0.02278 0.02517 0.00023
18 3 H 1S -0.23453 0.00698 0.01065 0.00003 0.00046
19 2S -0.38523 0.01161 0.09181 -0.00057 0.00102
20 4 H 1S 0.19624 -0.00510 -0.00750 -0.00217 -0.00010
21 2S 0.32233 0.01215 -0.08879 -0.00941 0.00003
22 5 H 1S 0.03022 -0.00115 -0.00087 -0.00025 -0.00037
23 2S 0.04963 -0.01801 0.01914 -0.01438 0.00018
11 12 13 14 15
11 4YY 0.00011
12 4ZZ -0.00006 0.00013
13 4XY 0.00000 0.00000 0.00026
14 4XZ 0.00000 0.00000 0.00000 -0.00014
15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024
16 2 H 1S -0.00016 0.00052 -0.00002 -0.00007 -0.00034
17 2S 0.00088 -0.00146 0.00017 -0.00011 0.00012
18 3 H 1S 0.00204 0.00019 0.00068 0.00000 0.00000
19 2S 0.00258 -0.00025 0.00148 -0.00001 0.00002
20 4 H 1S -0.00180 -0.00032 -0.00029 0.00001 -0.00030
21 2S 0.00022 -0.00275 -0.00124 -0.00004 -0.00027
22 5 H 1S 0.00011 -0.00023 0.00019 -0.00024 0.00011
 23 2S 0.00145 -0.00212 -0.00042 0.00016 0.00012
16 17 18 19 20
16 2 H 1S 0.00032
17 2S -0.00430 -0.01158
18 3 H 1S 0.00014 0.03761 -0.00943
19 2S 0.00224 0.09243 0.12505 0.33649
20 4 H 1S -0.00012 -0.03169 0.00002 -0.02804 0.00789
21 2S -0.00426 -0.08338 0.03478 0.01563 -0.10464
22 5 H 1S -0.00002 -0.00498 0.00012 -0.00132 -0.00014
23 2S -0.00176 -0.01563 0.03728 0.08340 -0.03203
21 22 23
21 2S -0.28156
22 5 H 1S -0.00783 0.00122
23 2S -0.09243 -0.01611 -0.04336
Gross orbital populations:
1
1 1 C 1S 0.00000
2 2S 0.00000
3 2PX 0.00252
4 2PY 0.00880
5 2PZ -0.01132
6 3S -0.00002
7 3PX 0.00468
8 3PY 0.01634
9 3PZ -0.02101
10 4XX -0.00041
11 4YY -0.00078
12 4ZZ 0.00162
13 4XY 0.00082
14 4XZ -0.00045
15 4YZ -0.00080
16 2 H 1S -0.00011
17 2S -0.01404
18 3 H 1S 0.00319
19 2S 0.40811
20 4 H 1S -0.00267
21 2S -0.34148
22 5 H 1S -0.00041
23 2S -0.05258
Condensed to atoms (all electrons):
1 2 3 4 5
1 C -0.000002 0.015146 -0.440152 0.368292 0.056706
2 H 0.015146 -0.019864 0.132420 -0.119467 -0.022388
3 H -0.440152 0.132420 0.577154 0.022396 0.119482
4 H 0.368292 -0.119467 0.022396 -0.482941 -0.132423
5 H 0.056706 -0.022388 0.119482 -0.132423 -0.074369
Mulliken charges:
1
1 C 6.000011
2 H 1.014152
3 H 0.588701
4 H 1.344144
5 H 1.052993
Sum of Mulliken charges = 10.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 10.000000
Electronic spatial extent (au): <R**2>= 0.0001
Charge= 0.0000 electrons
 Dipole moment (field-independent basis, Debye):
X= -0.4626 Y= 2.4049 Z= -0.5471
Tot= 2.5093
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0823 YY= -0.2874 ZZ= 0.3696
XY= 1.6209 XZ= -0.1887 YZ= -0.4839
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0823 YY= -0.2873 ZZ= 0.3697
XY= 1.6209 XZ= -0.1887 YZ= -0.4839
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.3555 YYY= 7.1787 ZZZ= -1.3197
XYY= -0.5896
XXY= 2.5988 XXZ= -0.6259 XZZ= -0.3210
YZZ= 2.0023
YYZ= -0.7340 XYZ= -0.2557
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -0.1671 YYYY= -1.0533 ZZZZ= 0.8978
XXXY= 2.5545
XXXZ= -0.1528 YYYX= 3.6842 YYYZ= -1.1300
ZZZX= -0.2204
ZZZY= -0.5383 XXYY= -0.5226 XXZZ= 0.3373
YYZZ= 0.3463
XXYZ= -0.4019 YYXZ= -0.4341 ZZXY= 0.6963
N-N= 1.317259869049D+01 E-N= 8.753557823912D-06 KE= 2.011427285981D-07
Orbital energies and kinetic energies (alpha):
1 2
1 O -10.174621 15.882107
2 O -0.684738 1.256174
3 O -0.386021 0.950418
4 O -0.386018 0.950392
5 O -0.385998 0.950370
6 V 0.113243 0.986360
7 V 0.170741 0.857255
8 V 0.170757 0.857235
9 V 0.170765 0.857213
10 V 0.538786 1.597981
11 V 0.538801 1.598033
12 V 0.538804 1.598063
13 V 0.884025 2.568305
14 V 0.884059 2.568426
15 V 0.884077 2.568490
16 V 0.921006 2.734200
17 V 1.094195 1.895018
18 V 1.660043 2.800000
19 V 1.660046 2.800000
20 V 2.218931 3.545528
21 V 2.218953 3.545557
22 V 2.219006 3.545633
23 V 4.165778 10.085240
Total kinetic energy from orbitals= 3.997892189707D+01
1|1|UNPC-DESKTOP-AGEK6SU|SP|RB3LYP TD-FC|6-31G(d)|C1H4|SYSTEM|17-Sep-2
021|0||#N TD(NStates=10) B3LYP/6-31G(d) GFINPUT Pop=(Full,NTO) Density
(Transition=1) Geom=Connectivity||CH4||0,1|C|H,1,1.1117|H,1,1.11178577
1,2,109.47122063|H,1,1.111764903,2,109.47122063,3,-119.9943868,0|H,1,1
.11173039,2,109.472489,3,120.0018539,0||Version=IA32W-G09RevD.01|State
=1-A|HF=-40.5175455|RMSD=1.464e-009|PG=C01 [X(C1H4)]||@

THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM.

 -- JOHN PEERS
PAUL DICKSON'S "THE OFFICIAL RULES"
Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr=
1
Normal termination of Gaussian 09 at Fri Sep 17 [Link] 2021.