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Entering Gaussian System, Link 0=g09
Input=Me-CC-Me-CNO-zzz-1-b2opt631s.gjf
Output=Me-CC-Me-CNO-zzz-1-b2opt631s.log
Initial command:
/opt/g09/l1.exe /scratch/g09/Gau-22511.inp -scrdir=/scratch/g09/
Entering Link 1 = /opt/g09/l1.exe PID= 22513.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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.
Gaussian, Inc.
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
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.02,
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, 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, 2009.
******************************************
Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
17-Mar-2015
******************************************
%mem=5000MB
%nprocshared=8
Will use up to 8 processors via shared memory.
-------------------------------
# opt 6-31g(d) rb2plypd=fc freq
-------------------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
10/5=1/2;
6/7=2,8=2,9=2,10=2/1;
7/12=2/1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
10/5=1/2;
7/12=2/1,2,3,16;
1/18=20,19=15/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
---
xxx
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 1.25928 0.3079 0.00048
C 0.07838 0.61742 0.00036
C -0.54598 -0.79033 -0.00198
O 1.99353 -0.68102 -0.00051
C 0.4159 -1.56502 -0.00011
C -0.28202 2.0498 -0.00119
H -0.02398 2.51932 0.95316
H 0.24851 2.57307 -0.80107
H -1.35686 2.17784 -0.15824
C -2.02124 -0.90621 0.00512
H -2.46115 -0.42745 -0.87533
H -2.32021 -1.95815 0.00682
H -2.45258 -0.42733 0.88967
H 0.66309 -2.60006 0.01905
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.2208 estimate D2E/DX2 !
! R2 R(1,4) 1.2317 estimate D2E/DX2 !
! R3 R(2,3) 1.54 estimate D2E/DX2 !
! R4 R(2,6) 1.477 estimate D2E/DX2 !
! R5 R(3,5) 1.235 estimate D2E/DX2 !
! R6 R(3,10) 1.4798 estimate D2E/DX2 !
! R7 R(5,14) 1.0643 estimate D2E/DX2 !
! R8 R(6,7) 1.0945 estimate D2E/DX2 !
! R9 R(6,8) 1.0932 estimate D2E/DX2 !
! R10 R(6,9) 1.0938 estimate D2E/DX2 !
! R11 R(10,11) 1.0945 estimate D2E/DX2 !
! R12 R(10,12) 1.0936 estimate D2E/DX2 !
! R13 R(10,13) 1.0944 estimate D2E/DX2 !
! A1 A(2,1,4) 141.2798 estimate D2E/DX2 !
! A2 A(1,2,3) 99.2306 estimate D2E/DX2 !
! A3 A(1,2,6) 118.81 estimate D2E/DX2 !
! A4 A(3,2,6) 141.9591 estimate D2E/DX2 !
! A5 A(2,3,5) 104.9296 estimate D2E/DX2 !
! A6 A(2,3,10) 118.408 estimate D2E/DX2 !
! A7 A(5,3,10) 136.66 estimate D2E/DX2 !
! A8 A(3,5,14) 142.27 estimate D2E/DX2 !
! A9 A(2,6,7) 110.9521 estimate D2E/DX2 !
! A10 A(2,6,8) 110.276 estimate D2E/DX2 !
! A11 A(2,6,9) 110.6986 estimate D2E/DX2 !
! A12 A(7,6,8) 108.5576 estimate D2E/DX2 !
! A13 A(7,6,9) 107.859 estimate D2E/DX2 !
! A14 A(8,6,9) 108.4101 estimate D2E/DX2 !
! A15 A(3,10,11) 111.2585 estimate D2E/DX2 !
! A16 A(3,10,12) 110.3568 estimate D2E/DX2 !
! A17 A(3,10,13) 111.2546 estimate D2E/DX2 !
! A18 A(11,10,12) 108.1883 estimate D2E/DX2 !
! A19 A(11,10,13) 107.4787 estimate D2E/DX2 !
! A20 A(12,10,13) 108.173 estimate D2E/DX2 !
! D1 D(4,1,2,3) -0.0067 estimate D2E/DX2 !
! D2 D(4,1,2,6) -179.8537 estimate D2E/DX2 !
! D3 D(1,2,3,5) 0.1215 estimate D2E/DX2 !
! D4 D(1,2,3,10) 179.6486 estimate D2E/DX2 !
! D5 D(6,2,3,5) 179.904 estimate D2E/DX2 !
! D6 D(6,2,3,10) -0.569 estimate D2E/DX2 !
! D7 D(1,2,6,7) -69.1152 estimate D2E/DX2 !
! D8 D(1,2,6,8) 51.2005 estimate D2E/DX2 !
! D9 D(1,2,6,9) 171.1672 estimate D2E/DX2 !
! D10 D(3,2,6,7) 111.1299 estimate D2E/DX2 !
! D11 D(3,2,6,8) -128.5545 estimate D2E/DX2 !
! D12 D(3,2,6,9) -8.5877 estimate D2E/DX2 !
! D13 D(2,3,5,14) 178.3129 estimate D2E/DX2 !
! D14 D(10,3,5,14) -1.0809 estimate D2E/DX2 !
! D15 D(2,3,10,11) 60.1355 estimate D2E/DX2 !
! D16 D(2,3,10,12) -179.7589 estimate D2E/DX2 !
! D17 D(2,3,10,13) -59.675 estimate D2E/DX2 !
! D18 D(5,3,10,11) -120.5303 estimate D2E/DX2 !
! D19 D(5,3,10,12) -0.4247 estimate D2E/DX2 !
! D20 D(5,3,10,13) 119.6592 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 63 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.259282 0.307901 0.000483
2 6 0 0.078376 0.617422 0.000360
3 6 0 -0.545977 -0.790334 -0.001984
4 8 0 1.993525 -0.681022 -0.000506
5 6 0 0.415899 -1.565015 -0.000111
6 6 0 -0.282021 2.049801 -0.001193
7 1 0 -0.023979 2.519322 0.953160
8 1 0 0.248514 2.573068 -0.801072
9 1 0 -1.356859 2.177838 -0.158241
10 6 0 -2.021242 -0.906211 0.005118
11 1 0 -2.461152 -0.427446 -0.875331
12 1 0 -2.320209 -1.958150 0.006823
13 1 0 -2.452575 -0.427328 0.889669
14 1 0 0.663094 -2.600060 0.019052
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.220796 0.000000
3 C 2.113075 1.540000 0.000000
4 O 1.231699 2.313818 2.541854 0.000000
5 C 2.054047 2.208383 1.235046 1.808411 0.000000
6 C 2.325905 1.477024 2.852375 3.554646 3.681575
7 H 2.728504 2.129678 3.484050 3.901539 4.217111
8 H 2.606746 2.120328 3.547144 3.778236 4.218209
9 H 3.219635 2.126018 3.080907 4.407157 4.144469
10 C 3.497989 2.594200 1.479826 4.021081 2.524620
11 H 3.892225 2.882323 2.135958 4.546841 3.215197
12 H 4.236483 3.519492 2.124093 4.498824 2.764216
13 H 3.887042 2.878904 2.135869 4.541429 3.211570
14 H 2.968505 3.270235 2.176557 2.335195 1.064326
6 7 8 9 10
6 C 0.000000
7 H 1.094452 0.000000
8 H 1.093198 1.776083 0.000000
9 H 1.093770 1.768726 1.773883 0.000000
10 C 3.429714 4.077023 4.231680 3.159026 0.000000
11 H 3.413133 4.238706 4.043623 2.919107 1.094499
12 H 4.496437 5.120154 5.270955 4.249904 1.093599
13 H 3.411907 3.819012 4.376855 3.014232 1.094445
14 H 4.744983 5.249067 5.254116 5.190371 3.174110
11 12 13 14
11 H 0.000000
12 H 1.772319 0.000000
13 H 1.765021 1.772104 0.000000
14 H 3.909102 3.051605 3.896939 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.252544 0.203630 -0.000412
2 6 0 0.137476 0.700586 -0.000535
3 6 0 -0.706938 -0.587265 -0.002879
4 8 0 1.816669 -0.891288 -0.001401
5 6 0 0.116555 -1.507697 -0.001006
6 6 0 0.014171 2.172453 -0.002088
7 1 0 0.344949 2.593905 0.952265
8 1 0 0.622552 2.602743 -0.801966
9 1 0 -1.025668 2.473125 -0.159135
10 6 0 -2.181463 -0.462331 0.004223
11 1 0 -2.537896 0.081445 -0.876226
12 1 0 -2.647088 -1.451850 0.005929
13 1 0 -2.529414 0.080171 0.888775
14 1 0 0.192600 -2.569130 0.018157
---------------------------------------------------------------------
Rotational constants (GHZ): 3.5829381 3.1052178 1.6988265
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 291.8483647322 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 291.8430768513 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.823546470 A.U. after 17 cycles
Convg = 0.5821D-08 -V/T = 2.0044
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7588560604D-01 E2= -0.4524001343D-01
alpha-beta T2 = 0.4194783284D+00 E2= -0.2489175509D+00
beta-beta T2 = 0.7588560604D-01 E2= -0.4524001343D-01
E2(B2PLYPD) = -0.3393975778D+00 E(B2PLYPD) = -0.32416294404762D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=1.31D-01
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-03 Max=5.57D-02
LinEq1: Iter= 2 NonCon= 1 RMS=1.14D-03 Max=2.17D-02
LinEq1: Iter= 3 NonCon= 1 RMS=7.30D-04 Max=1.49D-02
LinEq1: Iter= 4 NonCon= 1 RMS=3.16D-04 Max=5.26D-03
LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-04 Max=3.19D-03
LinEq1: Iter= 6 NonCon= 1 RMS=5.77D-05 Max=1.04D-03
LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-05 Max=4.64D-04
LinEq1: Iter= 8 NonCon= 1 RMS=9.88D-06 Max=1.04D-04
LinEq1: Iter= 9 NonCon= 1 RMS=4.79D-06 Max=4.62D-05
LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-06 Max=1.91D-05
LinEq1: Iter= 11 NonCon= 1 RMS=6.25D-07 Max=5.82D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.29D-07 Max=1.97D-06
LinEq1: Iter= 13 NonCon= 1 RMS=4.84D-08 Max=5.39D-07
LinEq1: Iter= 14 NonCon= 1 RMS=1.37D-08 Max=2.62D-07
LinEq1: Iter= 15 NonCon= 1 RMS=6.51D-09 Max=1.62D-07
LinEq1: Iter= 16 NonCon= 1 RMS=1.94D-09 Max=4.37D-08
LinEq1: Iter= 17 NonCon= 1 RMS=4.73D-10 Max=5.27D-09
LinEq1: Iter= 18 NonCon= 1 RMS=1.01D-10 Max=1.10D-09
LinEq1: Iter= 19 NonCon= 0 RMS=2.29D-11 Max=4.13D-10
Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.82175 -14.86931 -10.66391 -10.65574 -10.64438
Alpha occ. eigenvalues -- -10.64351 -10.63033 -1.28991 -1.01541 -0.92116
Alpha occ. eigenvalues -- -0.83688 -0.81014 -0.65411 -0.64201 -0.57506
Alpha occ. eigenvalues -- -0.55087 -0.54676 -0.50084 -0.49952 -0.48076
Alpha occ. eigenvalues -- -0.47977 -0.46411 -0.41282 -0.35033 -0.28433
Alpha occ. eigenvalues -- -0.24834
Alpha virt. eigenvalues -- 0.05244 0.07552 0.13644 0.15257 0.18405
Alpha virt. eigenvalues -- 0.20092 0.20933 0.22047 0.23624 0.26694
Alpha virt. eigenvalues -- 0.30291 0.30864 0.35284 0.42158 0.44635
Alpha virt. eigenvalues -- 0.48346 0.55861 0.58377 0.58821 0.64703
Alpha virt. eigenvalues -- 0.66848 0.69584 0.71343 0.74839 0.76704
Alpha virt. eigenvalues -- 0.77263 0.82318 0.85661 0.86941 0.90504
Alpha virt. eigenvalues -- 0.93536 0.94397 0.95939 0.96813 0.97277
Alpha virt. eigenvalues -- 0.98800 1.00172 1.02101 1.04401 1.06079
Alpha virt. eigenvalues -- 1.08828 1.09753 1.12881 1.21061 1.25345
Alpha virt. eigenvalues -- 1.28723 1.40262 1.43312 1.50312 1.51548
Alpha virt. eigenvalues -- 1.53567 1.54901 1.63488 1.64043 1.65542
Alpha virt. eigenvalues -- 1.78294 1.79683 1.84221 1.86712 1.97163
Alpha virt. eigenvalues -- 1.99426 2.01970 2.03907 2.10724 2.11426
Alpha virt. eigenvalues -- 2.13253 2.27769 2.28216 2.31811 2.34546
Alpha virt. eigenvalues -- 2.37797 2.43299 2.48222 2.48834 2.53619
Alpha virt. eigenvalues -- 2.60396 2.65968 2.70018 2.77621 2.83968
Alpha virt. eigenvalues -- 2.95367 2.96308 3.12925 3.20552 3.32873
Alpha virt. eigenvalues -- 3.46789 4.16724 4.23881 4.33030 4.34319
Alpha virt. eigenvalues -- 4.38464 4.55208 4.79016
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.678245 0.558109 -0.032364 0.165730 -0.254383 -0.082838
2 C 0.558109 4.720850 0.382638 -0.079437 -0.055371 0.368424
3 C -0.032364 0.382638 4.781733 -0.024047 0.674466 -0.056285
4 O 0.165730 -0.079437 -0.024047 8.176368 0.160744 0.003931
5 C -0.254383 -0.055371 0.674466 0.160744 5.317643 0.005250
6 C -0.082838 0.368424 -0.056285 0.003931 0.005250 5.147990
7 H -0.005944 -0.025801 0.002467 -0.000002 0.000087 0.376193
8 H -0.004203 -0.024301 0.002926 -0.000056 0.000134 0.376928
9 H 0.005169 -0.037374 -0.000135 -0.000070 0.000122 0.361153
10 C 0.009266 -0.046837 0.330130 0.001551 -0.058935 -0.001273
11 H 0.000303 -0.002719 -0.035347 -0.000018 0.000182 0.000923
12 H -0.000357 0.003334 -0.032455 -0.000026 -0.004448 -0.000061
13 H 0.000304 -0.002758 -0.035371 -0.000018 -0.000026 0.000934
14 H 0.006556 0.002129 -0.027699 -0.020593 0.357584 -0.000108
7 8 9 10 11 12
1 N -0.005944 -0.004203 0.005169 0.009266 0.000303 -0.000357
2 C -0.025801 -0.024301 -0.037374 -0.046837 -0.002719 0.003334
3 C 0.002467 0.002926 -0.000135 0.330130 -0.035347 -0.032455
4 O -0.000002 -0.000056 -0.000070 0.001551 -0.000018 -0.000026
5 C 0.000087 0.000134 0.000122 -0.058935 0.000182 -0.004448
6 C 0.376193 0.376928 0.361153 -0.001273 0.000923 -0.000061
7 H 0.517603 -0.025100 -0.027824 -0.000049 -0.000010 0.000002
8 H -0.025100 0.501803 -0.024118 -0.000087 -0.000038 0.000002
9 H -0.027824 -0.024118 0.568717 0.001290 0.000143 0.000014
10 C -0.000049 -0.000087 0.001290 5.131026 0.381354 0.377457
11 H -0.000010 -0.000038 0.000143 0.381354 0.530060 -0.026812
12 H 0.000002 0.000002 0.000014 0.377457 -0.026812 0.532717
13 H -0.000047 -0.000011 -0.000006 0.381827 -0.031356 -0.026687
14 H 0.000002 0.000002 -0.000006 0.001524 -0.000002 0.000924
13 14
1 N 0.000304 0.006556
2 C -0.002758 0.002129
3 C -0.035371 -0.027699
4 O -0.000018 -0.020593
5 C -0.000026 0.357584
6 C 0.000934 -0.000108
7 H -0.000047 0.000002
8 H -0.000011 0.000002
9 H -0.000006 -0.000006
10 C 0.381827 0.001524
11 H -0.031356 -0.000002
12 H -0.026687 0.000924
13 H 0.529655 -0.000001
14 H -0.000001 0.488813
Mulliken atomic charges:
1
1 N -0.043592
2 C 0.239115
3 C 0.069342
4 O -0.384056
5 C -0.143048
6 C -0.501160
7 H 0.188423
8 H 0.196119
9 H 0.152928
10 C -0.508242
11 H 0.183336
12 H 0.176397
13 H 0.183561
14 H 0.190877
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.043592
2 C 0.239115
3 C 0.069342
4 O -0.384056
5 C 0.047829
6 C 0.036310
10 C 0.035053
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 722.7298
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -3.4723 Y= 0.3050 Z= 0.0240 Tot= 3.4857
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -43.9751 YY= -36.5675 ZZ= -41.6484
XY= 0.6253 XZ= -0.0366 YZ= -0.0668
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.2448 YY= 4.1628 ZZ= -0.9180
XY= 0.6253 XZ= -0.0366 YZ= -0.0668
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -7.1342 YYY= -7.0788 ZZZ= 0.2844 XYY= 2.0047
XXY= 0.0365 XXZ= -0.2361 XZZ= 2.4261 YZZ= 1.8863
YYZ= 0.1074 XYZ= -0.1385
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -461.3149 YYYY= -398.7747 ZZZZ= -52.4758 XXXY= -3.1008
XXXZ= 0.2260 YYYX= -2.1583 YYYZ= -0.3317 ZZZX= 0.1670
ZZZY= 0.8107 XXYY= -148.8554 XXZZ= -82.0389 YYZZ= -81.2547
XXYZ= -0.6976 YYXZ= -0.3093 ZZXY= -1.7551
N-N= 2.918430768513D+02 E-N=-1.339153357003D+03 KE= 3.223916498185D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.159047965 0.212735989 -0.000554915
2 6 -0.024460047 -0.055960149 -0.000890962
3 6 -0.088605096 0.096683062 0.000644767
4 8 -0.108173352 -0.086803289 0.000438000
5 6 0.106369700 -0.150580278 0.000754014
6 6 -0.024095336 0.010045297 -0.000071843
7 1 -0.000054665 -0.000910876 -0.000749213
8 1 -0.000234608 -0.001727344 0.001260900
9 1 -0.001070640 0.002204548 -0.000121485
10 6 -0.012153233 -0.017015321 -0.000088840
11 1 0.001521299 0.000476296 -0.000246664
12 1 -0.003886223 0.001126832 -0.000040898
13 1 0.001580090 0.000537301 0.000243125
14 1 -0.005785855 -0.010812070 -0.000575986
-------------------------------------------------------------------
Cartesian Forces: Max 0.212735989 RMS 0.058961643
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.322590900 RMS 0.054915273
Search for a local minimum.
Step number 1 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.01033 0.01040 0.01070 0.01422
Eigenvalues --- 0.04062 0.04271 0.07363 0.07434 0.07457
Eigenvalues --- 0.07504 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.24999 0.25000
Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.34298
Eigenvalues --- 0.34303 0.34304 0.34381 0.34400 0.34446
Eigenvalues --- 0.34590 0.34913 0.37956 0.89016 0.90382
Eigenvalues --- 0.950321000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.71430376D-01 EMin= 2.36824182D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.429
Iteration 1 RMS(Cart)= 0.06971551 RMS(Int)= 0.01084017
Iteration 2 RMS(Cart)= 0.02186836 RMS(Int)= 0.00077515
Iteration 3 RMS(Cart)= 0.00075248 RMS(Int)= 0.00000412
Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000411
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.30697 0.01728 0.00000 0.00606 0.00606 2.31303
R2 2.32757 0.00521 0.00000 0.00190 0.00190 2.32947
R3 2.91018 0.07314 0.00000 0.05632 0.05632 2.96650
R4 2.79117 0.01553 0.00000 0.01073 0.01073 2.80190
R5 2.33390 0.17957 0.00000 0.06626 0.06626 2.40016
R6 2.79647 0.01406 0.00000 0.00976 0.00976 2.80623
R7 2.01129 0.00916 0.00000 0.00603 0.00603 2.01732
R8 2.06822 -0.00106 0.00000 -0.00074 -0.00074 2.06748
R9 2.06584 -0.00186 0.00000 -0.00130 -0.00130 2.06455
R10 2.06693 0.00133 0.00000 0.00093 0.00093 2.06785
R11 2.06830 -0.00021 0.00000 -0.00014 -0.00014 2.06816
R12 2.06660 -0.00002 0.00000 -0.00001 -0.00001 2.06659
R13 2.06820 -0.00019 0.00000 -0.00013 -0.00013 2.06807
A1 2.46580 -0.32259 0.00000 -0.26518 -0.26518 2.20062
A2 1.73190 0.01089 0.00000 0.00895 0.00895 1.74085
A3 2.07363 0.02269 0.00000 0.01865 0.01865 2.09227
A4 2.47765 -0.03357 0.00000 -0.02760 -0.02760 2.45006
A5 1.83137 0.09943 0.00000 0.08173 0.08173 1.91310
A6 2.06661 -0.03639 0.00000 -0.02991 -0.02991 2.03670
A7 2.38517 -0.06304 0.00000 -0.05182 -0.05182 2.33335
A8 2.48308 -0.01633 0.00000 -0.01623 -0.01623 2.46685
A9 1.93648 -0.00113 0.00000 -0.00117 -0.00117 1.93531
A10 1.92468 -0.00202 0.00000 -0.00207 -0.00207 1.92261
A11 1.93205 0.00366 0.00000 0.00374 0.00374 1.93579
A12 1.89469 0.00065 0.00000 0.00045 0.00045 1.89514
A13 1.88250 -0.00074 0.00000 -0.00062 -0.00062 1.88187
A14 1.89211 -0.00042 0.00000 -0.00033 -0.00033 1.89178
A15 1.94183 -0.00314 0.00000 -0.00322 -0.00323 1.93860
A16 1.92609 0.00715 0.00000 0.00730 0.00731 1.93340
A17 1.94176 -0.00324 0.00000 -0.00332 -0.00332 1.93844
A18 1.88824 -0.00119 0.00000 -0.00100 -0.00099 1.88725
A19 1.87586 0.00144 0.00000 0.00106 0.00105 1.87691
A20 1.88797 -0.00110 0.00000 -0.00090 -0.00090 1.88708
D1 -0.00012 -0.00046 0.00000 -0.00059 -0.00059 -0.00070
D2 -3.13904 -0.00042 0.00000 -0.00062 -0.00062 -3.13966
D3 0.00212 -0.00006 0.00000 -0.00027 -0.00028 0.00184
D4 3.13546 -0.00022 0.00000 -0.00014 -0.00013 3.13533
D5 3.13992 0.00010 0.00000 -0.00005 -0.00006 3.13985
D6 -0.00993 -0.00006 0.00000 0.00007 0.00008 -0.00985
D7 -1.20629 0.00063 0.00000 0.00077 0.00077 -1.20552
D8 0.89362 -0.00063 0.00000 -0.00079 -0.00079 0.89283
D9 2.98743 -0.00010 0.00000 -0.00014 -0.00014 2.98730
D10 1.93958 0.00050 0.00000 0.00057 0.00056 1.94015
D11 -2.24370 -0.00076 0.00000 -0.00100 -0.00099 -2.24469
D12 -0.14988 -0.00024 0.00000 -0.00034 -0.00034 -0.15023
D13 3.11215 0.00070 0.00000 0.00105 0.00104 3.11319
D14 -0.01887 0.00041 0.00000 0.00048 0.00048 -0.01838
D15 1.04956 -0.00165 0.00000 -0.00205 -0.00205 1.04752
D16 -3.13738 -0.00045 0.00000 -0.00056 -0.00056 -3.13794
D17 -1.04153 0.00080 0.00000 0.00099 0.00099 -1.04053
D18 -2.10365 -0.00080 0.00000 -0.00099 -0.00099 -2.10464
D19 -0.00741 0.00041 0.00000 0.00051 0.00050 -0.00691
D20 2.08845 0.00166 0.00000 0.00206 0.00205 2.09050
Item Value Threshold Converged?
Maximum Force 0.322591 0.000450 NO
RMS Force 0.054915 0.000300 NO
Maximum Displacement 0.374671 0.001800 NO
RMS Displacement 0.083639 0.001200 NO
Predicted change in Energy=-1.036237D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.313688 0.377403 0.000730
2 6 0 0.121491 0.654627 0.000324
3 6 0 -0.487685 -0.792157 -0.001924
4 8 0 1.795258 -0.757344 0.000280
5 6 0 0.449539 -1.649357 -0.000222
6 6 0 -0.306759 2.074134 -0.001513
7 1 0 -0.069880 2.554223 0.952622
8 1 0 0.200382 2.619343 -0.800973
9 1 0 -1.386552 2.156149 -0.158758
10 6 0 -1.969288 -0.892156 0.005314
11 1 0 -2.400808 -0.406200 -0.875254
12 1 0 -2.287454 -1.938440 0.006794
13 1 0 -2.391975 -0.406588 0.890307
14 1 0 0.614719 -2.703851 0.018501
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.224004 0.000000
3 C 2.147748 1.569804 0.000000
4 O 1.232704 2.189784 2.283209 0.000000
5 C 2.203295 2.327220 1.270111 1.614511 0.000000
6 C 2.346221 1.482701 2.871996 3.526435 3.799523
7 H 2.749347 2.133533 3.504851 3.918185 4.341404
8 H 2.628398 2.123302 3.570749 3.819378 4.350296
9 H 3.237387 2.134027 3.086271 4.317134 4.228266
10 C 3.519905 2.600754 1.484992 3.766963 2.534583
11 H 3.896006 2.872975 2.138155 4.300794 3.230418
12 H 4.281518 3.539358 2.133825 4.250126 2.752226
13 H 3.890749 2.869801 2.138004 4.295125 3.226720
14 H 3.159589 3.394551 2.206873 2.276597 1.067518
6 7 8 9 10
6 C 0.000000
7 H 1.094062 0.000000
8 H 1.092511 1.775494 0.000000
9 H 1.094260 1.768404 1.773513 0.000000
10 C 3.400430 4.047551 4.205733 3.107839 0.000000
11 H 3.361625 4.187894 3.990691 2.847404 1.094423
12 H 4.474816 5.098651 5.255017 4.195794 1.093592
13 H 3.361168 3.763298 4.328626 2.946020 1.094374
14 H 4.866073 5.384107 5.401816 5.258908 3.155869
11 12 13 14
11 H 0.000000
12 H 1.771614 0.000000
13 H 1.765583 1.771466 0.000000
14 H 3.895049 3.001433 3.882999 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 0.478872 -1.261385 0.001673
2 6 0 0.754194 -0.068748 0.000334
3 6 0 -0.693556 0.538115 -0.004379
4 8 0 -0.655103 -1.744765 0.000318
5 6 0 -1.549260 -0.400473 -0.002745
6 6 0 2.173018 0.361766 -0.000184
7 1 0 2.652287 0.126676 0.954805
8 1 0 2.720037 -0.145360 -0.798416
9 1 0 2.253507 1.441520 -0.158485
10 6 0 -0.795926 2.019564 0.001143
11 1 0 -0.309555 2.450916 -0.879277
12 1 0 -1.842718 2.336061 0.000972
13 1 0 -0.312143 2.443973 0.886290
14 1 0 -2.603513 -0.567317 0.014835
---------------------------------------------------------------------
Rotational constants (GHZ): 3.4092606 3.3652287 1.7301700
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 293.2801499206 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 293.2749280891 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611348.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.919537372 A.U. after 16 cycles
Convg = 0.5537D-08 -V/T = 2.0052
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7072639187D-01 E2= -0.4397607693D-01
alpha-beta T2 = 0.3887170815D+00 E2= -0.2427348091D+00
beta-beta T2 = 0.7072639187D-01 E2= -0.4397607693D-01
E2(B2PLYPD) = -0.3306869629D+00 E(B2PLYPD) = -0.32425022433496D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320738.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.13D-03 Max=5.71D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=2.42D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.90D-04 Max=1.68D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.67D-04 Max=5.03D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.33D-04 Max=2.94D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.84D-05 Max=6.68D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-05 Max=4.09D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.09D-05 Max=1.33D-04
LinEq1: Iter= 8 NonCon= 1 RMS=4.34D-06 Max=5.59D-05
LinEq1: Iter= 9 NonCon= 1 RMS=2.23D-06 Max=3.51D-05
LinEq1: Iter= 10 NonCon= 1 RMS=8.19D-07 Max=6.91D-06
LinEq1: Iter= 11 NonCon= 1 RMS=2.90D-07 Max=3.71D-06
LinEq1: Iter= 12 NonCon= 1 RMS=1.06D-07 Max=8.83D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.25D-08 Max=2.08D-07
LinEq1: Iter= 14 NonCon= 1 RMS=6.08D-09 Max=5.57D-08
LinEq1: Iter= 15 NonCon= 1 RMS=2.27D-09 Max=2.02D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.88D-10 Max=5.68D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.44D-11 Max=9.12D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.123327393 0.136557728 -0.000619559
2 6 -0.063164494 -0.069929573 -0.000856133
3 6 -0.078740085 0.093572240 0.000815646
4 8 -0.042715949 -0.118656909 0.000393465
5 6 0.092658220 -0.025045401 0.000667344
6 6 -0.020120054 0.003508323 0.000319779
7 1 0.000099278 -0.000526150 -0.000448716
8 1 0.000236360 -0.000917060 0.000673001
9 1 0.000003491 0.001289152 -0.000189796
10 6 -0.008436346 -0.014926494 -0.000137595
11 1 0.000466125 0.000168975 -0.000158078
12 1 -0.003738664 0.000507146 -0.000047205
13 1 0.000543726 0.000186516 0.000139060
14 1 -0.000419002 -0.005788492 -0.000551213
-------------------------------------------------------------------
Cartesian Forces: Max 0.136557728 RMS 0.044608411
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.199583255 RMS 0.038643808
Search for a local minimum.
Step number 2 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.73D-02 DEPred=-1.04D-01 R= 8.42D-01
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 8.42D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01033 0.01063 0.01070 0.01422
Eigenvalues --- 0.04062 0.04271 0.07394 0.07398 0.07452
Eigenvalues --- 0.07505 0.13146 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16016 0.16024 0.24999
Eigenvalues --- 0.25000 0.25000 0.27818 0.34298 0.34303
Eigenvalues --- 0.34304 0.34380 0.34400 0.34445 0.34568
Eigenvalues --- 0.34894 0.37948 0.72314 0.81277 0.93623
Eigenvalues --- 1.788481000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.63664505D-01 EMin= 2.36824082D-03
Quartic linear search produced a step of 0.43914.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.753
Iteration 1 RMS(Cart)= 0.14365241 RMS(Int)= 0.05074761
Iteration 2 RMS(Cart)= 0.08205455 RMS(Int)= 0.02289573
Iteration 3 RMS(Cart)= 0.05099780 RMS(Int)= 0.00402421
Iteration 4 RMS(Cart)= 0.00384627 RMS(Int)= 0.00001406
Iteration 5 RMS(Cart)= 0.00000884 RMS(Int)= 0.00001351
Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001351
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.31303 0.07446 0.00266 0.06058 0.06324 2.37627
R2 2.32947 0.09254 0.00083 0.07560 0.07643 2.40591
R3 2.96650 -0.04577 0.02473 -0.08762 -0.06289 2.90361
R4 2.80190 0.00892 0.00471 0.01613 0.02084 2.82274
R5 2.40016 0.08887 0.02910 0.10404 0.13313 2.53330
R6 2.80623 0.01209 0.00429 0.02143 0.02572 2.83195
R7 2.01732 0.00564 0.00265 0.00983 0.01248 2.02980
R8 2.06748 -0.00060 -0.00032 -0.00109 -0.00142 2.06606
R9 2.06455 -0.00084 -0.00057 -0.00155 -0.00212 2.06243
R10 2.06785 0.00012 0.00041 0.00029 0.00070 2.06855
R11 2.06816 0.00002 -0.00006 0.00002 -0.00004 2.06812
R12 2.06659 0.00060 -0.00001 0.00102 0.00101 2.06760
R13 2.06807 -0.00001 -0.00006 -0.00004 -0.00010 2.06797
A1 2.20062 -0.19958 -0.11645 -0.39835 -0.51480 1.68582
A2 1.74085 -0.06261 0.00393 -0.13099 -0.12706 1.61379
A3 2.09227 0.05442 0.00819 0.11213 0.12032 2.21260
A4 2.45006 0.00819 -0.01212 0.01886 0.00674 2.45680
A5 1.91310 -0.07087 0.03589 -0.15297 -0.11707 1.79603
A6 2.03670 0.04960 -0.01314 0.10527 0.09214 2.12884
A7 2.33335 0.02127 -0.02276 0.04770 0.02494 2.35829
A8 2.46685 -0.00262 -0.00713 -0.00191 -0.00904 2.45781
A9 1.93531 -0.00071 -0.00051 -0.00154 -0.00206 1.93325
A10 1.92261 -0.00140 -0.00091 -0.00316 -0.00407 1.91855
A11 1.93579 0.00235 0.00164 0.00517 0.00682 1.94261
A12 1.89514 0.00033 0.00020 0.00054 0.00073 1.89587
A13 1.88187 -0.00034 -0.00027 -0.00054 -0.00082 1.88105
A14 1.89178 -0.00022 -0.00015 -0.00047 -0.00061 1.89118
A15 1.93860 -0.00169 -0.00142 -0.00356 -0.00499 1.93361
A16 1.93340 0.00602 0.00321 0.01389 0.01710 1.95050
A17 1.93844 -0.00179 -0.00146 -0.00378 -0.00525 1.93319
A18 1.88725 -0.00163 -0.00044 -0.00391 -0.00434 1.88291
A19 1.87691 0.00046 0.00046 0.00064 0.00107 1.87798
A20 1.88708 -0.00154 -0.00039 -0.00370 -0.00408 1.88300
D1 -0.00070 -0.00043 -0.00026 -0.00130 -0.00157 -0.00227
D2 -3.13966 -0.00049 -0.00027 -0.00138 -0.00165 -3.14131
D3 0.00184 -0.00039 -0.00012 -0.00091 -0.00100 0.00084
D4 3.13533 0.00005 -0.00006 -0.00004 -0.00012 3.13521
D5 3.13985 -0.00024 -0.00003 -0.00064 -0.00065 3.13920
D6 -0.00985 0.00021 0.00004 0.00023 0.00024 -0.00961
D7 -1.20552 0.00037 0.00034 0.00069 0.00103 -1.20449
D8 0.89283 -0.00060 -0.00035 -0.00170 -0.00203 0.89080
D9 2.98730 -0.00028 -0.00006 -0.00101 -0.00107 2.98622
D10 1.94015 0.00037 0.00025 0.00075 0.00099 1.94113
D11 -2.24469 -0.00060 -0.00044 -0.00164 -0.00208 -2.24677
D12 -0.15023 -0.00028 -0.00015 -0.00096 -0.00111 -0.15134
D13 3.11319 0.00073 0.00046 0.00162 0.00205 3.11524
D14 -0.01838 0.00012 0.00021 0.00047 0.00071 -0.01767
D15 1.04752 -0.00092 -0.00090 -0.00211 -0.00302 1.04450
D16 -3.13794 -0.00008 -0.00024 -0.00014 -0.00041 -3.13835
D17 -1.04053 0.00080 0.00044 0.00194 0.00234 -1.03819
D18 -2.10464 -0.00082 -0.00043 -0.00203 -0.00243 -2.10707
D19 -0.00691 0.00002 0.00022 -0.00006 0.00018 -0.00673
D20 2.09050 0.00091 0.00090 0.00202 0.00293 2.09343
Item Value Threshold Converged?
Maximum Force 0.199583 0.000450 NO
RMS Force 0.038644 0.000300 NO
Maximum Displacement 1.492682 0.001800 NO
RMS Displacement 0.246597 0.001200 NO
Predicted change in Energy=-1.325014D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.320379 0.244915 0.000713
2 6 0 0.145768 0.693823 0.000296
3 6 0 -0.463940 -0.716554 -0.001474
4 8 0 1.005364 -0.988649 0.002191
5 6 0 0.616683 -1.509876 -0.000352
6 6 0 -0.262366 2.130712 -0.001689
7 1 0 -0.015881 2.605029 0.952039
8 1 0 0.256486 2.663623 -0.800393
9 1 0 -1.340268 2.237742 -0.159447
10 6 0 -1.945696 -0.940521 0.005366
11 1 0 -2.411093 -0.487301 -0.875377
12 1 0 -2.194802 -2.005913 0.006240
13 1 0 -2.402397 -0.487819 0.890820
14 1 0 0.886438 -2.549425 0.017294
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.257469 0.000000
3 C 2.026875 1.536525 0.000000
4 O 1.273151 1.889344 1.494291 0.000000
5 C 1.890629 2.253453 1.340563 0.650198 0.000000
6 C 2.461974 1.493729 2.854392 3.367130 3.745211
7 H 2.874152 2.141180 3.484660 3.854825 4.270788
8 H 2.761121 2.129195 3.547236 3.813666 4.264728
9 H 3.328071 2.148839 3.085574 3.992207 4.230793
10 C 3.474553 2.654303 1.498602 2.951454 2.624878
11 H 3.902250 2.949474 2.146548 3.562816 3.313421
12 H 4.174057 3.573077 2.158330 3.357962 2.854915
13 H 3.897210 2.946600 2.146188 3.557152 3.309627
14 H 2.827881 3.326791 2.276684 1.565373 1.074123
6 7 8 9 10
6 C 0.000000
7 H 1.093311 0.000000
8 H 1.091389 1.774439 0.000000
9 H 1.094630 1.767570 1.772515 0.000000
10 C 3.502302 4.146239 4.299849 3.239608 0.000000
11 H 3.497763 4.317290 4.129155 3.014147 1.094400
12 H 4.565745 5.186812 5.335169 4.332007 1.094128
13 H 3.497571 3.907034 4.456618 3.108032 1.094323
14 H 4.819106 5.315668 5.314256 5.282653 3.257253
11 12 13 14
11 H 0.000000
12 H 1.769241 0.000000
13 H 1.766218 1.769233 0.000000
14 H 3.990355 3.128828 3.978655 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 0.417854 -1.331879 0.001320
2 6 0 0.820579 -0.140644 0.000337
3 6 0 -0.612514 0.413554 -0.004038
4 8 0 -0.827065 -1.065247 0.000742
5 6 0 -1.363060 -0.697207 -0.002930
6 6 0 2.240446 0.323257 -0.000045
7 1 0 2.722644 0.096390 0.954600
8 1 0 2.794354 -0.175171 -0.797469
9 1 0 2.305556 1.404362 -0.158750
10 6 0 -0.894148 1.885445 0.000978
11 1 0 -0.458165 2.367328 -0.879601
12 1 0 -1.968451 2.092782 0.000100
13 1 0 -0.460895 2.360319 0.886601
14 1 0 -2.391313 -1.007311 0.013530
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3424536 3.3251069 1.9285200
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 327.4514421854 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 327.4462709286 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611355.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -321.324464732 A.U. after 16 cycles
Convg = 0.4582D-08 -V/T = 1.9720
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5929639529D-01 E2= -0.4040687550D-01
alpha-beta T2 = 0.3314934658D+00 E2= -0.2227371464D+00
beta-beta T2 = 0.5929639529D-01 E2= -0.4040687550D-01
E2(B2PLYPD) = -0.3035508974D+00 E(B2PLYPD) = -0.32162801562967D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320745.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.52D-03 Max=5.75D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.34D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.28D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.82D-04 Max=3.81D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.31D-04 Max=2.78D-03
LinEq1: Iter= 5 NonCon= 1 RMS=4.68D-05 Max=6.83D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.92D-05 Max=2.99D-04
LinEq1: Iter= 7 NonCon= 1 RMS=6.89D-06 Max=1.04D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-06 Max=2.55D-05
LinEq1: Iter= 9 NonCon= 1 RMS=7.43D-07 Max=8.68D-06
LinEq1: Iter= 10 NonCon= 1 RMS=2.02D-07 Max=1.53D-06
LinEq1: Iter= 11 NonCon= 1 RMS=4.65D-08 Max=5.19D-07
LinEq1: Iter= 12 NonCon= 1 RMS=1.95D-08 Max=1.92D-07
LinEq1: Iter= 13 NonCon= 1 RMS=5.38D-09 Max=6.33D-08
LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-09 Max=1.09D-08
LinEq1: Iter= 15 NonCon= 1 RMS=4.10D-10 Max=4.33D-09
LinEq1: Iter= 16 NonCon= 1 RMS=1.47D-10 Max=1.72D-09
LinEq1: Iter= 17 NonCon= 0 RMS=3.26D-11 Max=5.30D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.174979627 0.079925313 0.000395627
2 6 -0.142036978 -0.075918195 -0.000286569
3 6 -0.445966778 0.112579327 -0.000695606
4 8 5.345920050 6.338001123 0.030137462
5 6 -4.904813572 -6.343119773 -0.029157049
6 6 -0.006901236 -0.009625299 -0.000186682
7 1 0.001932130 -0.000681530 0.000400901
8 1 0.002009451 0.000402415 -0.000515349
9 1 0.001720560 -0.002370257 -0.000002546
10 6 -0.010494498 0.009470228 -0.000277351
11 1 -0.007008276 -0.001427195 -0.001816553
12 1 0.000608777 -0.001224866 -0.000053296
13 1 -0.006782009 -0.001558884 0.001756890
14 1 -0.003167249 -0.104452405 0.000300123
-------------------------------------------------------------------
Cartesian Forces: Max 6.343119773 RMS 1.781713551
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 18.416711937 RMS 4.330452960
Search for a local minimum.
Step number 3 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 3 2
DE= 2.62D+00 DEPred=-1.33D-01 R=-1.98D+01
Trust test=-1.98D+01 RLast= 5.93D-01 DXMaxT set to 2.52D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01033 0.01070 0.01097 0.01370
Eigenvalues --- 0.04062 0.04271 0.07303 0.07424 0.07436
Eigenvalues --- 0.07528 0.15829 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16019 0.17124 0.24999
Eigenvalues --- 0.25000 0.27567 0.34298 0.34303 0.34304
Eigenvalues --- 0.34380 0.34399 0.34445 0.34521 0.34889
Eigenvalues --- 0.37939 0.56739 0.74597 0.87491 1.32634
Eigenvalues --- 88.516111000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.93183626D+00 EMin= 2.36822993D-03
Quartic linear search produced a step of -0.73802.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.274
Iteration 1 RMS(Cart)= 0.16120023 RMS(Int)= 0.01537469
Iteration 2 RMS(Cart)= 0.02446528 RMS(Int)= 0.00023977
Iteration 3 RMS(Cart)= 0.00048542 RMS(Int)= 0.00000632
Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000631
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.37627 2.86596 -0.04667 0.06231 0.01564 2.39191
R2 2.40591 -7.46362 -0.05641 0.00323 -0.05318 2.35273
R3 2.90361 7.94399 0.04641 0.01073 0.05714 2.96076
R4 2.82274 -0.01147 -0.01538 0.01112 -0.00426 2.81848
R5 2.53330 -0.14077 -0.09826 0.06553 -0.03273 2.50057
R6 2.83195 0.02262 -0.01898 0.01478 -0.00420 2.82775
R7 2.02980 0.10030 -0.00921 0.00754 -0.00167 2.02812
R8 2.06606 0.00049 0.00105 -0.00076 0.00029 2.06635
R9 2.06243 0.00153 0.00157 -0.00109 0.00048 2.06291
R10 2.06855 -0.00192 -0.00052 0.00024 -0.00028 2.06827
R11 2.06812 0.00385 0.00003 0.00003 0.00006 2.06818
R12 2.06760 0.00106 -0.00075 0.00067 -0.00008 2.06753
R13 2.06797 0.00361 0.00007 -0.00001 0.00007 2.06804
A1 1.68582 8.68893 0.37993 -0.21341 0.16652 1.85234
A2 1.61379 18.41671 0.09377 0.06239 0.15616 1.76995
A3 2.21260 -9.20146 -0.08880 0.00104 -0.08776 2.12483
A4 2.45680 -9.21530 -0.00497 -0.06343 -0.06840 2.38840
A5 1.79603 13.72504 0.08640 0.01895 0.10535 1.90138
A6 2.12884 -6.86702 -0.06800 0.01001 -0.05799 2.07085
A7 2.35829 -6.85809 -0.01841 -0.02895 -0.04736 2.31093
A8 2.45781 -0.05941 0.00667 -0.00397 0.00270 2.46052
A9 1.93325 -0.00161 0.00152 -0.00115 0.00037 1.93362
A10 1.91855 -0.00040 0.00300 -0.00228 0.00073 1.91927
A11 1.94261 -0.00232 -0.00503 0.00376 -0.00128 1.94133
A12 1.89587 0.00020 -0.00054 0.00038 -0.00016 1.89571
A13 1.88105 0.00242 0.00060 -0.00040 0.00020 1.88126
A14 1.89118 0.00188 0.00045 -0.00031 0.00014 1.89131
A15 1.93361 0.00829 0.00368 -0.00264 0.00105 1.93466
A16 1.95050 -0.00525 -0.01262 0.00970 -0.00292 1.94758
A17 1.93319 0.00810 0.00388 -0.00279 0.00109 1.93428
A18 1.88291 -0.00328 0.00320 -0.00259 0.00061 1.88352
A19 1.87798 -0.00521 -0.00079 0.00044 -0.00033 1.87765
A20 1.88300 -0.00322 0.00301 -0.00244 0.00057 1.88357
D1 -0.00227 -0.05590 0.00116 -0.00137 -0.00021 -0.00248
D2 -3.14131 -0.03511 0.00122 -0.00125 -0.00003 -3.14134
D3 0.00084 0.01033 0.00074 -0.00052 0.00021 0.00105
D4 3.13521 -0.01991 0.00009 -0.00022 -0.00011 3.13510
D5 3.13920 -0.00177 0.00048 -0.00042 0.00005 3.13925
D6 -0.00961 -0.03201 -0.00017 -0.00011 -0.00028 -0.00989
D7 -1.20449 0.00839 -0.00076 0.00063 -0.00012 -1.20461
D8 0.89080 0.00735 0.00150 -0.00111 0.00039 0.89119
D9 2.98622 0.00795 0.00079 -0.00058 0.00022 2.98644
D10 1.94113 -0.00742 -0.00073 0.00049 -0.00024 1.94090
D11 -2.24677 -0.00846 0.00153 -0.00125 0.00028 -2.24649
D12 -0.15134 -0.00785 0.00082 -0.00072 0.00010 -0.15124
D13 3.11524 -0.00567 -0.00151 0.00113 -0.00037 3.11487
D14 -0.01767 0.00810 -0.00053 0.00045 -0.00008 -0.01775
D15 1.04450 -0.02715 0.00223 -0.00189 0.00034 1.04484
D16 -3.13835 -0.02918 0.00030 -0.00044 -0.00014 -3.13848
D17 -1.03819 -0.03126 -0.00173 0.00108 -0.00063 -1.03882
D18 -2.10707 0.03116 0.00180 -0.00113 0.00065 -2.10643
D19 -0.00673 0.02913 -0.00013 0.00031 0.00017 -0.00656
D20 2.09343 0.02706 -0.00216 0.00183 -0.00033 2.09310
Item Value Threshold Converged?
Maximum Force ******** 0.000450 NO
RMS Force 4.330453 0.000300 NO
Maximum Displacement 0.922944 0.001800 NO
RMS Displacement 0.178496 0.001200 NO
Predicted change in Energy=-2.737908D+00
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.412692 0.402286 0.000960
2 6 0 0.176462 0.674034 0.000375
3 6 0 -0.456005 -0.759400 -0.001732
4 8 0 1.493765 -0.840080 0.002558
5 6 0 0.515694 -1.657605 -0.000742
6 6 0 -0.317631 2.081288 -0.001828
7 1 0 -0.100962 2.570167 0.951962
8 1 0 0.167428 2.645412 -0.800682
9 1 0 -1.399938 2.121087 -0.159689
10 6 0 -1.947024 -0.885740 0.005572
11 1 0 -2.383087 -0.403649 -0.874896
12 1 0 -2.262236 -1.933437 0.006428
13 1 0 -2.373906 -0.404945 0.891138
14 1 0 0.669423 -2.719630 0.016805
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.265745 0.000000
3 C 2.200352 1.566764 0.000000
4 O 1.245010 2.006946 1.951443 0.000000
5 C 2.246722 2.356187 1.323243 1.274747 0.000000
6 C 2.411031 1.491475 2.844056 3.437378 3.830634
7 H 2.809851 2.139581 3.481610 3.882565 4.377438
8 H 2.687922 2.127935 3.552426 3.814842 4.390575
9 H 3.300147 2.145838 3.035319 4.143471 4.239507
10 C 3.598156 2.634790 1.496380 3.441094 2.580852
11 H 3.978013 2.911836 2.145371 3.998797 3.277115
12 H 4.354392 3.570180 2.154275 3.911904 2.791601
13 H 3.972702 2.908957 2.145040 3.992217 3.273285
14 H 3.209215 3.429319 2.260406 2.052425 1.073237
6 7 8 9 10
6 C 0.000000
7 H 1.093464 0.000000
8 H 1.091643 1.774671 0.000000
9 H 1.094483 1.767704 1.772688 0.000000
10 C 3.385002 4.030744 4.194042 3.060658 0.000000
11 H 3.347129 4.170022 3.975852 2.802213 1.094434
12 H 4.460894 5.084052 5.246003 4.148531 1.094087
13 H 3.347687 3.744498 4.315704 2.904081 1.094358
14 H 4.901371 5.426782 5.450133 5.267442 3.195164
11 12 13 14
11 H 0.000000
12 H 1.769629 0.000000
13 H 1.766058 1.769595 0.000000
14 H 3.934046 3.035265 3.922254 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 0.490439 -1.379597 0.001501
2 6 0 0.774779 -0.146204 0.000257
3 6 0 -0.652126 0.500844 -0.004367
4 8 0 -0.752690 -1.447998 0.001445
5 6 0 -1.560194 -0.461645 -0.003808
6 6 0 2.187001 0.333513 -0.000409
7 1 0 2.672330 0.112684 0.954239
8 1 0 2.747248 -0.157953 -0.798074
9 1 0 2.238052 1.415223 -0.159122
10 6 0 -0.763265 1.993080 0.001512
11 1 0 -0.275540 2.423454 -0.878652
12 1 0 -1.807693 2.318959 0.000652
13 1 0 -0.279362 2.415791 0.887385
14 1 0 -2.623754 -0.604522 0.012396
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6848736 3.3316682 1.7887990
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 298.7336035224 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 298.7284422793 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611348.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.927795688 A.U. after 15 cycles
Convg = 0.6354D-08 -V/T = 2.0044
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6691240610D-01 E2= -0.4314101698D-01
alpha-beta T2 = 0.3668853951D+00 E2= -0.2374903778D+00
beta-beta T2 = 0.6691240610D-01 E2= -0.4314101698D-01
E2(B2PLYPD) = -0.3237724117D+00 E(B2PLYPD) = -0.32425156809947D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320738.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=4.48D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-03 Max=1.55D-02
LinEq1: Iter= 2 NonCon= 1 RMS=5.05D-04 Max=1.57D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.51D-04 Max=5.84D-03
LinEq1: Iter= 4 NonCon= 1 RMS=6.75D-05 Max=1.06D-03
LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-05 Max=3.85D-04
LinEq1: Iter= 6 NonCon= 1 RMS=7.79D-06 Max=9.44D-05
LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-06 Max=2.02D-05
LinEq1: Iter= 8 NonCon= 1 RMS=9.85D-07 Max=2.63D-05
LinEq1: Iter= 9 NonCon= 1 RMS=3.83D-07 Max=3.43D-06
LinEq1: Iter= 10 NonCon= 1 RMS=1.76D-07 Max=3.18D-06
LinEq1: Iter= 11 NonCon= 1 RMS=4.87D-08 Max=4.92D-07
LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=3.88D-07
LinEq1: Iter= 13 NonCon= 1 RMS=6.87D-09 Max=6.98D-08
LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-09 Max=4.15D-08
LinEq1: Iter= 15 NonCon= 1 RMS=8.27D-10 Max=7.44D-09
LinEq1: Iter= 16 NonCon= 1 RMS=2.70D-10 Max=3.40D-09
LinEq1: Iter= 17 NonCon= 0 RMS=5.45D-11 Max=5.22D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.028824307 0.089491274 -0.000394247
2 6 -0.072859686 -0.055438249 -0.000821917
3 6 -0.107166218 0.075095657 0.000605249
4 8 0.220195501 -0.120308454 0.000473881
5 6 -0.054679745 0.021504408 0.000869410
6 6 -0.012549451 -0.003805652 0.000352037
7 1 0.000478628 0.000208221 0.000056159
8 1 0.000746985 0.000543339 -0.000011563
9 1 0.000825071 0.000020748 -0.000225119
10 6 -0.001869637 -0.005928888 -0.000231697
11 1 -0.001581094 -0.000178192 -0.000232042
12 1 -0.001282033 -0.000121410 -0.000053072
13 1 -0.001477966 -0.000239747 0.000205912
14 1 0.002395338 -0.000843056 -0.000592991
-------------------------------------------------------------------
Cartesian Forces: Max 0.220195501 RMS 0.049034993
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.498526366 RMS 0.101844152
Search for a local minimum.
Step number 4 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 2 4
DE= -1.34D-03 DEPred=-2.74D+00 R= 4.91D-04
Trust test= 4.91D-04 RLast= 3.83D-01 DXMaxT set to 1.26D-01
Use linear search instead of GDIIS.
Linear search step of 0.168 exceeds DXMaxT= 0.126 but not scaled.
Quartic linear search produced a step of -0.43731.
Iteration 1 RMS(Cart)= 0.04038083 RMS(Int)= 0.00352499
Iteration 2 RMS(Cart)= 0.00337453 RMS(Int)= 0.00000307
Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000108
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.39191 0.24983 -0.03449 0.00000 -0.03449 2.35742
R2 2.35273 0.13439 -0.01017 0.00000 -0.01017 2.34256
R3 2.96076 -0.01482 0.00251 0.00000 0.00251 2.96327
R4 2.81848 0.00061 -0.00725 0.00000 -0.00725 2.81123
R5 2.50057 -0.05242 -0.04391 0.00000 -0.04391 2.45666
R6 2.82775 0.00674 -0.00941 0.00000 -0.00941 2.81834
R7 2.02812 0.00117 -0.00473 0.00000 -0.00473 2.02340
R8 2.06635 0.00024 0.00049 0.00000 0.00049 2.06684
R9 2.06291 0.00062 0.00072 0.00000 0.00072 2.06362
R10 2.06827 -0.00078 -0.00018 0.00000 -0.00018 2.06809
R11 2.06818 0.00074 -0.00001 0.00000 -0.00001 2.06817
R12 2.06753 0.00048 -0.00041 0.00000 -0.00041 2.06712
R13 2.06804 0.00064 0.00001 0.00000 0.00001 2.06805
A1 1.85234 0.49853 0.15230 0.00000 0.15230 2.00464
A2 1.76995 0.37959 -0.01273 0.00000 -0.01273 1.75723
A3 2.12483 -0.17481 -0.01424 0.00000 -0.01424 2.11059
A4 2.38840 -0.20477 0.02696 0.00000 0.02696 2.41536
A5 1.90138 0.02504 0.00513 0.00000 0.00513 1.90650
A6 2.07085 -0.00383 -0.01493 0.00000 -0.01493 2.05591
A7 2.31093 -0.02121 0.00980 0.00000 0.00980 2.32073
A8 2.46052 0.00458 0.00277 0.00000 0.00277 2.46329
A9 1.93362 -0.00016 0.00074 0.00000 0.00074 1.93436
A10 1.91927 -0.00006 0.00146 0.00000 0.00146 1.92073
A11 1.94133 0.00026 -0.00242 0.00000 -0.00242 1.93891
A12 1.89571 -0.00040 -0.00025 0.00000 -0.00025 1.89546
A13 1.88126 0.00029 0.00027 0.00000 0.00027 1.88153
A14 1.89131 0.00007 0.00021 0.00000 0.00021 1.89152
A15 1.93466 0.00150 0.00172 0.00000 0.00172 1.93639
A16 1.94758 0.00098 -0.00620 0.00000 -0.00620 1.94137
A17 1.93428 0.00140 0.00182 0.00000 0.00182 1.93610
A18 1.88352 -0.00143 0.00163 0.00000 0.00163 1.88515
A19 1.87765 -0.00129 -0.00032 0.00000 -0.00032 1.87733
A20 1.88357 -0.00137 0.00154 0.00000 0.00154 1.88510
D1 -0.00248 -0.00058 0.00078 0.00000 0.00078 -0.00170
D2 -3.14134 -0.00005 0.00074 0.00000 0.00074 -3.14061
D3 0.00105 0.00029 0.00034 0.00000 0.00035 0.00140
D4 3.13510 0.00038 0.00010 0.00000 0.00010 3.13519
D5 3.13925 -0.00001 0.00026 0.00000 0.00027 3.13952
D6 -0.00989 0.00008 0.00002 0.00000 0.00002 -0.00987
D7 -1.20461 0.00037 -0.00040 0.00000 -0.00040 -1.20501
D8 0.89119 -0.00028 0.00072 0.00000 0.00072 0.89191
D9 2.98644 -0.00006 0.00037 0.00000 0.00037 2.98682
D10 1.94090 -0.00002 -0.00033 0.00000 -0.00033 1.94057
D11 -2.24649 -0.00066 0.00079 0.00000 0.00079 -2.24571
D12 -0.15124 -0.00044 0.00044 0.00000 0.00044 -0.15079
D13 3.11487 0.00049 -0.00073 0.00000 -0.00073 3.11414
D14 -0.01775 0.00023 -0.00028 0.00000 -0.00028 -0.01803
D15 1.04484 -0.00009 0.00117 0.00000 0.00117 1.04601
D16 -3.13848 -0.00023 0.00024 0.00000 0.00024 -3.13825
D17 -1.03882 -0.00036 -0.00075 0.00000 -0.00075 -1.03957
D18 -2.10643 0.00030 0.00078 0.00000 0.00078 -2.10565
D19 -0.00656 0.00016 -0.00015 0.00000 -0.00015 -0.00671
D20 2.09310 0.00003 -0.00114 0.00000 -0.00113 2.09196
Item Value Threshold Converged?
Maximum Force 0.498526 0.000450 NO
RMS Force 0.101844 0.000300 NO
Maximum Displacement 0.260179 0.001800 NO
RMS Displacement 0.040746 0.001200 NO
Predicted change in Energy=-3.858420D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.368594 0.395108 0.000919
2 6 0 0.151220 0.667572 0.000381
3 6 0 -0.468961 -0.772667 -0.001822
4 8 0 1.631446 -0.816333 0.001545
5 6 0 0.489016 -1.651473 -0.000493
6 6 0 -0.316195 2.079870 -0.001661
7 1 0 -0.091396 2.565333 0.952292
8 1 0 0.177808 2.636570 -0.800761
9 1 0 -1.397686 2.136540 -0.159286
10 6 0 -1.955748 -0.889649 0.005412
11 1 0 -2.390521 -0.406497 -0.875107
12 1 0 -2.270700 -1.937197 0.006520
13 1 0 -2.381542 -0.407405 0.890723
14 1 0 0.649340 -2.709984 0.017565
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.247492 0.000000
3 C 2.177226 1.568094 0.000000
4 O 1.239628 2.095958 2.100863 0.000000
5 C 2.227589 2.343518 1.300008 1.415136 0.000000
6 C 2.382634 1.487638 2.856625 3.490172 3.817236
7 H 2.783264 2.136936 3.492153 3.912514 4.361895
8 H 2.661732 2.125909 3.560830 3.831357 4.373168
9 H 3.272699 2.140671 3.057910 4.233316 4.234844
10 C 3.563968 2.619977 1.491400 3.587945 2.560719
11 H 3.942199 2.894918 2.142218 4.136750 3.256785
12 H 4.322515 3.556761 2.145335 4.059938 2.774476
13 H 3.936914 2.891914 2.141966 4.130609 3.253010
14 H 3.187350 3.414133 2.237000 2.133238 1.070736
6 7 8 9 10
6 C 0.000000
7 H 1.093725 0.000000
8 H 1.092023 1.775032 0.000000
9 H 1.094385 1.768010 1.773048 0.000000
10 C 3.392083 4.038476 4.199547 3.081620 0.000000
11 H 3.353768 4.178174 3.982725 2.822262 1.094429
12 H 4.467323 5.090837 5.250355 4.169530 1.093870
13 H 3.353885 3.753096 4.321709 2.922696 1.094365
14 H 4.886239 5.408454 5.429332 5.264066 3.178090
11 12 13 14
11 H 0.000000
12 H 1.770498 0.000000
13 H 1.765853 1.770414 0.000000
14 H 3.917100 3.020588 3.905191 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 0.441405 -1.343387 0.001599
2 6 0 0.764137 -0.138365 0.000304
3 6 0 -0.649131 0.541025 -0.004359
4 8 0 -0.779896 -1.555758 0.000874
5 6 0 -1.566922 -0.379670 -0.003306
6 6 0 2.194611 0.270060 -0.000312
7 1 0 2.669115 0.026241 0.954483
8 1 0 2.731356 -0.247386 -0.798227
9 1 0 2.296298 1.348116 -0.158853
10 6 0 -0.704343 2.031392 0.001360
11 1 0 -0.202450 2.444893 -0.878922
12 1 0 -1.737924 2.389528 0.000803
13 1 0 -0.205979 2.437672 0.886913
14 1 0 -2.631195 -0.495929 0.013508
---------------------------------------------------------------------
Rotational constants (GHZ): 3.5553409 3.3455350 1.7615664
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 295.9483482509 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 295.9431944511 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611348.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.953789212 A.U. after 13 cycles
Convg = 0.8891D-08 -V/T = 2.0051
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6774783547D-01 E2= -0.4327759121D-01
alpha-beta T2 = 0.3727277415D+00 E2= -0.2390142138D+00
beta-beta T2 = 0.6774783547D-01 E2= -0.4327759121D-01
E2(B2PLYPD) = -0.3255693962D+00 E(B2PLYPD) = -0.32427935860842D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320738.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.54D-03 Max=6.01D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.96D-02
LinEq1: Iter= 2 NonCon= 1 RMS=5.61D-04 Max=1.69D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.82D-04 Max=7.11D-03
LinEq1: Iter= 4 NonCon= 1 RMS=8.93D-05 Max=1.37D-03
LinEq1: Iter= 5 NonCon= 1 RMS=4.31D-05 Max=5.02D-04
LinEq1: Iter= 6 NonCon= 1 RMS=9.81D-06 Max=1.03D-04
LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-06 Max=4.28D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=2.41D-05
LinEq1: Iter= 9 NonCon= 1 RMS=4.77D-07 Max=1.16D-05
LinEq1: Iter= 10 NonCon= 1 RMS=1.83D-07 Max=1.53D-06
LinEq1: Iter= 11 NonCon= 1 RMS=8.10D-08 Max=2.01D-06
LinEq1: Iter= 12 NonCon= 1 RMS=4.09D-08 Max=6.02D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-08 Max=2.14D-07
LinEq1: Iter= 14 NonCon= 1 RMS=3.72D-09 Max=5.72D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.34D-09 Max=1.23D-08
LinEq1: Iter= 16 NonCon= 1 RMS=3.41D-10 Max=4.40D-09
LinEq1: Iter= 17 NonCon= 0 RMS=6.34D-11 Max=8.24D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.068374014 0.112816535 -0.000551336
2 6 -0.064543536 -0.068185758 -0.000801721
3 6 -0.084967502 0.083494023 0.000793252
4 8 0.058164669 -0.138856815 0.000299625
5 6 0.043574957 0.024776731 0.000827336
6 6 -0.015202531 -0.000873773 0.000369740
7 1 0.000315894 -0.000130065 -0.000197026
8 1 0.000557663 -0.000100282 0.000320937
9 1 0.000530141 0.000459027 -0.000227908
10 6 -0.003955711 -0.010820964 -0.000185945
11 1 -0.000443459 -0.000023179 -0.000160738
12 1 -0.002481102 0.000117388 -0.000050307
13 1 -0.000354520 -0.000048980 0.000137165
14 1 0.000431024 -0.002623889 -0.000573074
-------------------------------------------------------------------
Cartesian Forces: Max 0.138856815 RMS 0.039631542
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.148035544 RMS 0.034812898
Search for a local minimum.
Step number 5 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 3 2 4 5
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01033 0.01070 0.01089 0.01404
Eigenvalues --- 0.04062 0.04271 0.07353 0.07413 0.07440
Eigenvalues --- 0.07514 0.15969 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16028 0.21611 0.24999
Eigenvalues --- 0.25237 0.28016 0.34298 0.34303 0.34304
Eigenvalues --- 0.34381 0.34400 0.34444 0.34476 0.34875
Eigenvalues --- 0.37928 0.64197 0.76939 0.92390 3.65967
Eigenvalues --- 18.571711000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-7.65702609D-02 EMin= 2.36826155D-03
Quartic linear search produced a step of -0.00116.
Maximum step size ( 0.126) exceeded in Quadratic search.
-- Step size scaled by 0.285
Iteration 1 RMS(Cart)= 0.02748548 RMS(Int)= 0.00028487
Iteration 2 RMS(Cart)= 0.00058788 RMS(Int)= 0.00000298
Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000298
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.35742 0.12917 0.00004 0.04020 0.04024 2.39766
R2 2.34256 0.14804 0.00001 0.04375 0.04376 2.38632
R3 2.96327 -0.06808 0.00000 -0.02883 -0.02884 2.93443
R4 2.81123 0.00372 0.00001 0.00660 0.00661 2.81784
R5 2.45666 0.01745 0.00005 0.03250 0.03255 2.48921
R6 2.81834 0.00806 0.00001 0.00917 0.00918 2.82752
R7 2.02340 0.00265 0.00001 0.00402 0.00402 2.02742
R8 2.06684 -0.00016 0.00000 -0.00040 -0.00040 2.06644
R9 2.06362 -0.00003 0.00000 -0.00052 -0.00053 2.06310
R10 2.06809 -0.00047 0.00000 0.00004 0.00004 2.06813
R11 2.06817 0.00030 0.00000 0.00014 0.00014 2.06831
R12 2.06712 0.00060 0.00000 0.00040 0.00040 2.06752
R13 2.06805 0.00023 0.00000 0.00010 0.00010 2.06815
A1 2.00464 0.06418 -0.00018 -0.04652 -0.04670 1.95795
A2 1.75723 0.05805 0.00001 0.05571 0.05573 1.81295
A3 2.11059 -0.01136 0.00002 -0.00429 -0.00427 2.10632
A4 2.41536 -0.04669 -0.00003 -0.05142 -0.05145 2.36391
A5 1.90650 -0.08363 -0.00001 -0.03539 -0.03540 1.87111
A6 2.05591 0.05404 0.00002 0.03208 0.03209 2.08801
A7 2.32073 0.02959 -0.00001 0.00332 0.00331 2.32404
A8 2.46329 0.00008 0.00000 -0.00638 -0.00638 2.45690
A9 1.93436 -0.00037 0.00000 -0.00091 -0.00091 1.93345
A10 1.92073 -0.00063 0.00000 -0.00156 -0.00156 1.91917
A11 1.93891 0.00102 0.00000 0.00268 0.00268 1.94159
A12 1.89546 -0.00010 0.00000 -0.00022 -0.00022 1.89524
A13 1.88153 0.00008 0.00000 0.00003 0.00003 1.88155
A14 1.89152 0.00000 0.00000 -0.00002 -0.00002 1.89149
A15 1.93639 -0.00020 0.00000 -0.00150 -0.00151 1.93488
A16 1.94137 0.00348 0.00001 0.00671 0.00671 1.94809
A17 1.93610 -0.00029 0.00000 -0.00164 -0.00164 1.93446
A18 1.88515 -0.00146 0.00000 -0.00186 -0.00186 1.88329
A19 1.87733 -0.00032 0.00000 -0.00021 -0.00021 1.87712
A20 1.88510 -0.00139 0.00000 -0.00174 -0.00174 1.88336
D1 -0.00170 -0.00029 0.00000 -0.00068 -0.00067 -0.00238
D2 -3.14061 -0.00018 0.00000 -0.00067 -0.00067 -3.14128
D3 0.00140 -0.00016 0.00000 -0.00028 -0.00027 0.00113
D4 3.13519 0.00027 0.00000 0.00052 0.00052 3.13571
D5 3.13952 -0.00015 0.00000 -0.00010 -0.00009 3.13942
D6 -0.00987 0.00028 0.00000 0.00070 0.00069 -0.00918
D7 -1.20501 0.00028 0.00000 0.00059 0.00059 -1.20441
D8 0.89191 -0.00049 0.00000 -0.00128 -0.00128 0.89063
D9 2.98682 -0.00024 0.00000 -0.00060 -0.00061 2.98621
D10 1.94057 0.00019 0.00000 0.00034 0.00034 1.94091
D11 -2.24571 -0.00057 0.00000 -0.00154 -0.00154 -2.24724
D12 -0.15079 -0.00033 0.00000 -0.00086 -0.00086 -0.15166
D13 3.11414 0.00065 0.00000 0.00167 0.00166 3.11580
D14 -0.01803 0.00013 0.00000 0.00058 0.00059 -0.01744
D15 1.04601 -0.00037 0.00000 -0.00165 -0.00166 1.04435
D16 -3.13825 -0.00002 0.00000 -0.00052 -0.00053 -3.13877
D17 -1.03957 0.00035 0.00000 0.00067 0.00066 -1.03891
D18 -2.10565 -0.00039 0.00000 -0.00078 -0.00078 -2.10642
D19 -0.00671 -0.00004 0.00000 0.00035 0.00035 -0.00636
D20 2.09196 0.00033 0.00000 0.00154 0.00154 2.09350
Item Value Threshold Converged?
Maximum Force 0.148036 0.000450 NO
RMS Force 0.034813 0.000300 NO
Maximum Displacement 0.099591 0.001800 NO
RMS Displacement 0.027477 0.001200 NO
Predicted change in Energy=-1.933128D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.421295 0.409473 0.000648
2 6 0 0.176280 0.653931 0.000403
3 6 0 -0.479560 -0.753606 -0.001338
4 8 0 1.663836 -0.829803 0.002227
5 6 0 0.496408 -1.638243 -0.000451
6 6 0 -0.323304 2.058887 -0.001777
7 1 0 -0.108068 2.548627 0.951954
8 1 0 0.159820 2.624989 -0.800542
9 1 0 -1.405686 2.094655 -0.159566
10 6 0 -1.970875 -0.874946 0.005585
11 1 0 -2.405359 -0.391227 -0.874858
12 1 0 -2.290128 -1.921414 0.006329
13 1 0 -2.396588 -0.392593 0.890940
14 1 0 0.656605 -2.698942 0.016671
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.268788 0.000000
3 C 2.228454 1.552833 0.000000
4 O 1.262787 2.101021 2.144753 0.000000
5 C 2.246899 2.314421 1.317231 1.420025 0.000000
6 C 2.400875 1.491137 2.816830 3.506176 3.786911
7 H 2.796411 2.139200 3.457097 3.931337 4.336167
8 H 2.672403 2.127641 3.530219 3.852544 4.350699
9 H 3.295046 2.145668 2.999223 4.242711 4.192589
10 C 3.627200 2.635862 1.496259 3.634993 2.582662
11 H 4.006359 2.919469 2.145473 4.185687 3.277176
12 H 4.382663 3.565896 2.154528 4.101886 2.800896
13 H 4.001520 2.916834 2.145107 4.179474 3.273476
14 H 3.201133 3.387142 2.252893 2.123301 1.072865
6 7 8 9 10
6 C 0.000000
7 H 1.093515 0.000000
8 H 1.091745 1.774496 0.000000
9 H 1.094407 1.767874 1.772826 0.000000
10 C 3.364806 4.010801 4.176033 3.027416 0.000000
11 H 3.331708 4.154219 3.960205 2.773193 1.094504
12 H 4.439736 5.063286 5.227148 4.115650 1.094084
13 H 3.332447 3.727174 4.301411 2.876083 1.094417
14 H 4.857726 5.384836 5.409148 5.221367 3.198552
11 12 13 14
11 H 0.000000
12 H 1.769531 0.000000
13 H 1.765820 1.769509 0.000000
14 H 3.936495 3.047604 3.924993 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 0.334964 -1.419343 0.001264
2 6 0 0.733424 -0.214748 0.000280
3 6 0 -0.580889 0.612206 -0.004040
4 8 0 -0.924930 -1.504767 0.001288
5 6 0 -1.580792 -0.245286 -0.003562
6 6 0 2.189888 0.104946 -0.000333
7 1 0 2.647571 -0.168934 0.954283
8 1 0 2.692068 -0.446107 -0.797868
9 1 0 2.361138 1.174160 -0.159016
10 6 0 -0.514510 2.106982 0.001408
11 1 0 0.020964 2.476544 -0.878723
12 1 0 -1.512755 2.554781 0.000382
13 1 0 0.016205 2.469858 0.887077
14 1 0 -2.653224 -0.271362 0.012188
---------------------------------------------------------------------
Rotational constants (GHZ): 3.4645281 3.3745791 1.7467841
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 294.2108795711 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 294.2057148044 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611348.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.970571827 A.U. after 13 cycles
Convg = 0.5278D-08 -V/T = 2.0059
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6875030527D-01 E2= -0.4346961135D-01
alpha-beta T2 = 0.3784922357D+00 E2= -0.2402955298D+00
beta-beta T2 = 0.6875030527D-01 E2= -0.4346961135D-01
E2(B2PLYPD) = -0.3272347525D+00 E(B2PLYPD) = -0.32429780657961D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320738.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.58D-03 Max=6.31D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=2.08D-02
LinEq1: Iter= 2 NonCon= 1 RMS=5.93D-04 Max=1.78D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-04 Max=7.75D-03
LinEq1: Iter= 4 NonCon= 1 RMS=9.83D-05 Max=1.49D-03
LinEq1: Iter= 5 NonCon= 1 RMS=4.78D-05 Max=5.54D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-05 Max=1.01D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.76D-06 Max=7.64D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.23D-06 Max=6.03D-05
LinEq1: Iter= 9 NonCon= 1 RMS=7.86D-07 Max=8.95D-06
LinEq1: Iter= 10 NonCon= 1 RMS=3.67D-07 Max=7.24D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-07 Max=1.03D-06
LinEq1: Iter= 12 NonCon= 1 RMS=5.79D-08 Max=1.02D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-08 Max=2.53D-07
LinEq1: Iter= 14 NonCon= 1 RMS=3.97D-09 Max=5.75D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.38D-09 Max=1.17D-08
LinEq1: Iter= 16 NonCon= 1 RMS=3.74D-10 Max=4.86D-09
LinEq1: Iter= 17 NonCon= 0 RMS=7.16D-11 Max=8.99D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.035619352 0.084648160 -0.000500124
2 6 -0.047086890 -0.058582652 -0.000781117
3 6 -0.050918409 0.070229305 0.000753953
4 8 0.037535212 -0.116781397 0.000147993
5 6 0.038202467 0.031434904 0.000949836
6 6 -0.011869189 -0.001943469 0.000341934
7 1 0.000319536 0.000221492 -0.000095038
8 1 0.000517748 0.000477881 0.000256055
9 1 0.000714501 -0.000152623 -0.000258093
10 6 -0.000808353 -0.008111037 -0.000189687
11 1 -0.000241291 0.000049988 -0.000117113
12 1 -0.000965382 0.000274927 -0.000048494
13 1 -0.000183790 0.000019495 0.000102209
14 1 -0.000835513 -0.001784973 -0.000562315
-------------------------------------------------------------------
Cartesian Forces: Max 0.116781397 RMS 0.030598247
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.121812415 RMS 0.027166961
Search for a local minimum.
Step number 6 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 3 2 4 5
6
DE= -1.84D-02 DEPred=-1.93D-02 R= 9.54D-01
SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1213D-01 3.7877D-01
Trust test= 9.54D-01 RLast= 1.26D-01 DXMaxT set to 2.12D-01
Use linear search instead of GDIIS.
Linear search step of 0.253 exceeds DXMaxT= 0.212 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.05488547 RMS(Int)= 0.00113224
Iteration 2 RMS(Cart)= 0.00235458 RMS(Int)= 0.00001706
Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001703
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.39766 0.07797 0.08049 0.00000 0.08049 2.47815
R2 2.38632 0.12181 0.08753 0.00000 0.08753 2.47385
R3 2.93443 -0.07684 -0.05768 0.00000 -0.05768 2.87675
R4 2.81784 0.00215 0.01322 0.00000 0.01322 2.83107
R5 2.48921 0.00778 0.06509 0.00000 0.06509 2.55430
R6 2.82752 0.00281 0.01836 0.00000 0.01836 2.84588
R7 2.02742 0.00163 0.00805 0.00000 0.00805 2.03547
R8 2.06644 0.00008 -0.00080 0.00000 -0.00080 2.06565
R9 2.06310 0.00029 -0.00105 0.00000 -0.00105 2.06205
R10 2.06813 -0.00067 0.00008 0.00000 0.00008 2.06821
R11 2.06831 0.00021 0.00028 0.00000 0.00028 2.06859
R12 2.06752 0.00002 0.00081 0.00000 0.00081 2.06832
R13 2.06815 0.00016 0.00020 0.00000 0.00020 2.06835
A1 1.95795 0.03438 -0.09339 0.00000 -0.09339 1.86456
A2 1.81295 0.00464 0.11145 0.00000 0.11145 1.92440
A3 2.10632 0.01204 -0.00854 0.00000 -0.00854 2.09778
A4 2.36391 -0.01668 -0.10291 0.00000 -0.10291 2.26100
A5 1.87111 -0.08321 -0.07079 0.00000 -0.07079 1.80032
A6 2.08801 0.05146 0.06419 0.00000 0.06419 2.15219
A7 2.32404 0.03176 0.00662 0.00000 0.00662 2.33066
A8 2.45690 -0.00218 -0.01277 0.00000 -0.01277 2.44414
A9 1.93345 0.00006 -0.00182 0.00000 -0.00183 1.93162
A10 1.91917 0.00018 -0.00313 0.00000 -0.00313 1.91604
A11 1.94159 -0.00012 0.00537 0.00000 0.00537 1.94697
A12 1.89524 -0.00050 -0.00044 0.00000 -0.00045 1.89480
A13 1.88155 0.00028 0.00005 0.00000 0.00005 1.88160
A14 1.89149 0.00008 -0.00004 0.00000 -0.00004 1.89145
A15 1.93488 -0.00006 -0.00301 0.00000 -0.00302 1.93186
A16 1.94809 0.00144 0.01343 0.00000 0.01343 1.96152
A17 1.93446 -0.00011 -0.00328 0.00000 -0.00329 1.93117
A18 1.88329 -0.00062 -0.00373 0.00000 -0.00373 1.87956
A19 1.87712 -0.00016 -0.00042 0.00000 -0.00044 1.87668
A20 1.88336 -0.00057 -0.00348 0.00000 -0.00348 1.87988
D1 -0.00238 -0.00002 -0.00135 0.00000 -0.00132 -0.00370
D2 -3.14128 0.00002 -0.00135 0.00000 -0.00137 3.14054
D3 0.00113 -0.00004 -0.00054 0.00000 -0.00051 0.00062
D4 3.13571 0.00030 0.00103 0.00000 0.00102 3.13673
D5 3.13942 0.00000 -0.00019 0.00000 -0.00017 3.13925
D6 -0.00918 0.00034 0.00138 0.00000 0.00135 -0.00783
D7 -1.20441 0.00007 0.00119 0.00000 0.00118 -1.20323
D8 0.89063 -0.00040 -0.00256 0.00000 -0.00255 0.88807
D9 2.98621 -0.00025 -0.00121 0.00000 -0.00122 2.98499
D10 1.94091 0.00004 0.00067 0.00000 0.00067 1.94158
D11 -2.24724 -0.00042 -0.00307 0.00000 -0.00306 -2.25031
D12 -0.15166 -0.00027 -0.00173 0.00000 -0.00173 -0.15338
D13 3.11580 0.00060 0.00332 0.00000 0.00327 3.11907
D14 -0.01744 0.00019 0.00118 0.00000 0.00124 -0.01620
D15 1.04435 -0.00015 -0.00331 0.00000 -0.00333 1.04102
D16 -3.13877 0.00000 -0.00105 0.00000 -0.00108 -3.13985
D17 -1.03891 0.00016 0.00133 0.00000 0.00129 -1.03761
D18 -2.10642 -0.00020 -0.00155 0.00000 -0.00152 -2.10794
D19 -0.00636 -0.00006 0.00070 0.00000 0.00073 -0.00563
D20 2.09350 0.00011 0.00309 0.00000 0.00311 2.09661
Item Value Threshold Converged?
Maximum Force 0.121812 0.000450 NO
RMS Force 0.027167 0.000300 NO
Maximum Displacement 0.192543 0.001800 NO
RMS Displacement 0.054931 0.001200 NO
Predicted change in Energy=-1.702587D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.523185 0.439599 0.000005
2 6 0 0.224982 0.625031 0.000376
3 6 0 -0.498814 -0.714206 -0.000397
4 8 0 1.721254 -0.854431 0.003725
5 6 0 0.512911 -1.610554 -0.000381
6 6 0 -0.337806 2.013438 -0.001997
7 1 0 -0.141651 2.510988 0.951325
8 1 0 0.123394 2.597488 -0.800040
9 1 0 -1.420757 2.008029 -0.160131
10 6 0 -1.999222 -0.843442 0.005924
11 1 0 -2.432854 -0.358390 -0.874390
12 1 0 -2.327689 -1.887502 0.006029
13 1 0 -2.424472 -0.360539 0.891331
14 1 0 0.672212 -2.675723 0.014849
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.311379 0.000000
3 C 2.328034 1.522313 0.000000
4 O 1.309105 2.104198 2.224496 0.000000
5 C 2.285559 2.254051 1.351676 1.425424 0.000000
6 C 2.437265 1.498136 2.732393 3.530500 3.722505
7 H 2.822648 2.143725 3.381599 3.961616 4.280339
8 H 2.693692 2.131097 3.463220 3.887794 4.301023
9 H 3.339522 2.155668 2.878552 4.253558 4.105939
10 C 3.748810 2.665244 1.505977 3.720493 2.626655
11 H 4.129357 2.965876 2.151971 4.274782 3.318033
12 H 4.499407 3.581757 2.172890 4.178658 2.854077
13 H 4.125370 2.963909 2.151376 4.268351 3.314500
14 H 3.229490 3.330946 2.284531 2.101837 1.077123
6 7 8 9 10
6 C 0.000000
7 H 1.093094 0.000000
8 H 1.091189 1.773418 0.000000
9 H 1.094449 1.767601 1.772385 0.000000
10 C 3.304865 3.949247 4.122509 2.914289 0.000000
11 H 3.282661 4.100753 3.908599 2.671038 1.094653
12 H 4.379159 5.001905 5.174234 4.003161 1.094510
13 H 3.284505 3.668860 4.254678 2.779052 1.094522
14 H 4.796734 5.333041 5.363954 5.133096 3.239429
11 12 13 14
11 H 0.000000
12 H 1.767592 0.000000
13 H 1.765742 1.767695 0.000000
14 H 3.975200 3.101738 3.964562 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.199682 0.973420 0.000516
2 6 0 -0.089494 0.733128 0.000167
3 6 0 -0.346036 -0.767408 -0.003421
4 8 0 1.801920 -0.188933 0.002228
5 6 0 0.899545 -1.292341 -0.004101
6 6 0 -1.067462 1.868024 -0.000329
7 1 0 -1.041270 2.400438 0.953979
8 1 0 -0.817536 2.570520 -0.797028
9 1 0 -2.091554 1.516211 -0.159332
10 6 0 -1.725939 -1.370577 0.001494
11 1 0 -2.291932 -1.048414 -0.878352
12 1 0 -1.702569 -2.464836 -0.000409
13 1 0 -2.283685 -1.051012 0.887369
14 1 0 1.391728 -2.250342 0.009473
---------------------------------------------------------------------
Rotational constants (GHZ): 3.5354590 3.2196687 1.7213028
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 291.2308481676 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 291.2256081249 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611348.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.985363182 A.U. after 15 cycles
Convg = 0.6519D-08 -V/T = 2.0071
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7107111545D-01 E2= -0.4395691059D-01
alpha-beta T2 = 0.3914469690D+00 E2= -0.2431802533D+00
beta-beta T2 = 0.7107111545D-01 E2= -0.4395691059D-01
E2(B2PLYPD) = -0.3310940744D+00 E(B2PLYPD) = -0.32431645725690D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320738.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.67D-03 Max=6.29D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=2.21D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.62D-04 Max=2.00D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.42D-04 Max=9.07D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=1.87D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.95D-05 Max=7.38D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.83D-05 Max=4.74D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-05 Max=1.93D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-06 Max=4.14D-05
LinEq1: Iter= 9 NonCon= 1 RMS=8.84D-07 Max=9.73D-06
LinEq1: Iter= 10 NonCon= 1 RMS=3.39D-07 Max=3.97D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-07 Max=1.36D-06
LinEq1: Iter= 12 NonCon= 1 RMS=1.97D-08 Max=3.19D-07
LinEq1: Iter= 13 NonCon= 1 RMS=6.45D-09 Max=1.68D-07
LinEq1: Iter= 14 NonCon= 1 RMS=2.47D-09 Max=2.55D-08
LinEq1: Iter= 15 NonCon= 1 RMS=8.52D-10 Max=1.43D-08
LinEq1: Iter= 16 NonCon= 1 RMS=2.82D-10 Max=2.81D-09
LinEq1: Iter= 17 NonCon= 0 RMS=8.73D-11 Max=8.79D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.022030414 0.035714523 -0.000245531
2 6 -0.022609090 -0.030184961 -0.000780316
3 6 0.006628310 0.041781405 0.000599320
4 8 0.009445824 -0.082060506 -0.000231910
5 6 0.027933021 0.038553493 0.001232017
6 6 -0.005139993 -0.002782008 0.000230382
7 1 0.000300684 0.000965298 0.000127194
8 1 0.000385626 0.001699566 0.000107937
9 1 0.001148444 -0.001172043 -0.000272646
10 6 0.004715216 -0.003076606 -0.000192963
11 1 0.000106802 0.000167722 -0.000008763
12 1 0.001947840 0.000434510 -0.000042839
13 1 0.000120792 0.000138237 0.000005201
14 1 -0.002953064 -0.000178630 -0.000527084
-------------------------------------------------------------------
Cartesian Forces: Max 0.082060506 RMS 0.018355650
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.086766418 RMS 0.024971843
Search for a local minimum.
Step number 7 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 2 4 5 6
7
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01033 0.01070 0.01183 0.01343
Eigenvalues --- 0.04063 0.04271 0.07233 0.07400 0.07453
Eigenvalues --- 0.07550 0.15770 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16003 0.16045 0.21748 0.25014
Eigenvalues --- 0.25756 0.31186 0.34298 0.34304 0.34304
Eigenvalues --- 0.34381 0.34402 0.34447 0.34876 0.35258
Eigenvalues --- 0.37937 0.63548 0.76311 0.94784 3.28904
Eigenvalues --- 37.804911000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-9.71688504D-03 EMin= 2.36813942D-03
Quartic linear search produced a step of 0.40893.
Iteration 1 RMS(Cart)= 0.07763218 RMS(Int)= 0.00202710
Iteration 2 RMS(Cart)= 0.00266402 RMS(Int)= 0.00004223
Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00004219
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004219
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.47815 -0.00590 0.03291 -0.01087 0.02205 2.50019
R2 2.47385 0.08254 0.03579 0.03554 0.07134 2.54519
R3 2.87675 -0.08677 -0.02358 -0.13975 -0.16333 2.71342
R4 2.83107 0.00005 0.00541 0.00206 0.00747 2.83853
R5 2.55430 -0.00675 0.02662 0.00729 0.03391 2.58821
R6 2.84588 -0.00667 0.00751 -0.02335 -0.01584 2.83004
R7 2.03547 -0.00027 0.00329 0.00180 0.00509 2.04056
R8 2.06565 0.00060 -0.00033 0.00199 0.00167 2.06731
R9 2.06205 0.00099 -0.00043 0.00316 0.00274 2.06478
R10 2.06821 -0.00109 0.00003 -0.00348 -0.00345 2.06476
R11 2.06859 0.00004 0.00012 -0.00003 0.00008 2.06868
R12 2.06832 -0.00100 0.00033 -0.00369 -0.00336 2.06496
R13 2.06835 0.00002 0.00008 -0.00008 0.00000 2.06835
A1 1.86456 -0.00761 -0.03819 -0.02039 -0.05858 1.80598
A2 1.92440 -0.07928 0.04558 0.01537 0.06095 1.98535
A3 2.09778 0.04644 -0.00349 0.02200 0.01851 2.11629
A4 2.26100 0.03285 -0.04208 -0.03736 -0.07945 2.18155
A5 1.80032 -0.07694 -0.02895 0.04734 0.01839 1.81870
A6 2.15219 0.04419 0.02625 0.00150 0.02774 2.17993
A7 2.33066 0.03275 0.00271 -0.04881 -0.04611 2.28455
A8 2.44414 -0.00598 -0.00522 -0.05288 -0.05811 2.38603
A9 1.93162 0.00088 -0.00075 0.00626 0.00550 1.93712
A10 1.91604 0.00178 -0.00128 0.01312 0.01184 1.92788
A11 1.94697 -0.00210 0.00220 -0.01501 -0.01278 1.93418
A12 1.89480 -0.00135 -0.00018 -0.00938 -0.00960 1.88520
A13 1.88160 0.00059 0.00002 0.00360 0.00363 1.88523
A14 1.89145 0.00015 -0.00002 0.00114 0.00116 1.89262
A15 1.93186 0.00029 -0.00124 0.00152 0.00027 1.93213
A16 1.96152 -0.00252 0.00549 -0.01960 -0.01413 1.94738
A17 1.93117 0.00029 -0.00135 0.00160 0.00024 1.93141
A18 1.87956 0.00099 -0.00152 0.00691 0.00537 1.88493
A19 1.87668 0.00009 -0.00018 0.00364 0.00345 1.88013
A20 1.87988 0.00100 -0.00142 0.00713 0.00569 1.88557
D1 -0.00370 0.00062 -0.00054 0.00933 0.00891 0.00521
D2 3.14054 0.00050 -0.00056 0.00657 0.00589 -3.13676
D3 0.00062 0.00024 -0.00021 0.02883 0.02853 0.02915
D4 3.13673 0.00040 0.00042 0.03322 0.03374 -3.11272
D5 3.13925 0.00037 -0.00007 0.03206 0.03188 -3.11205
D6 -0.00783 0.00053 0.00055 0.03645 0.03709 0.02926
D7 -1.20323 -0.00026 0.00048 -0.01082 -0.01039 -1.21362
D8 0.88807 -0.00023 -0.00104 -0.01011 -0.01116 0.87692
D9 2.98499 -0.00020 -0.00050 -0.00963 -0.01016 2.97483
D10 1.94158 -0.00022 0.00027 -0.01430 -0.01402 1.92756
D11 -2.25031 -0.00019 -0.00125 -0.01359 -0.01478 -2.26509
D12 -0.15338 -0.00017 -0.00071 -0.01310 -0.01379 -0.16717
D13 3.11907 0.00046 0.00134 0.01124 0.01249 3.13156
D14 -0.01620 0.00029 0.00051 0.00588 0.00647 -0.00973
D15 1.04102 0.00030 -0.00136 -0.00083 -0.00217 1.03885
D16 -3.13985 0.00005 -0.00044 -0.00427 -0.00468 3.13865
D17 -1.03761 -0.00018 0.00053 -0.00736 -0.00680 -1.04442
D18 -2.10794 0.00015 -0.00062 0.00549 0.00484 -2.10310
D19 -0.00563 -0.00010 0.00030 0.00205 0.00233 -0.00330
D20 2.09661 -0.00033 0.00127 -0.00104 0.00021 2.09682
Item Value Threshold Converged?
Maximum Force 0.086766 0.000450 NO
RMS Force 0.024972 0.000300 NO
Maximum Displacement 0.240837 0.001800 NO
RMS Displacement 0.078576 0.001200 NO
Predicted change in Energy=-6.026921D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.570392 0.449127 -0.028345
2 6 0 0.255401 0.593024 -0.005035
3 6 0 -0.462354 -0.650535 0.006925
4 8 0 1.739765 -0.886994 -0.038928
5 6 0 0.519573 -1.605125 0.027739
6 6 0 -0.379531 1.954261 0.007441
7 1 0 -0.204728 2.459443 0.961913
8 1 0 0.038376 2.577906 -0.786457
9 1 0 -1.459218 1.880584 -0.143147
10 6 0 -1.954414 -0.778819 -0.002257
11 1 0 -2.377943 -0.306771 -0.894531
12 1 0 -2.267813 -1.825603 0.006955
13 1 0 -2.389719 -0.287047 0.873327
14 1 0 0.566889 -2.683664 0.050624
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323046 0.000000
3 C 2.311398 1.435881 0.000000
4 O 1.346854 2.096410 2.215252 0.000000
5 C 2.308099 2.214209 1.369620 1.417401 0.000000
6 C 2.463517 1.502086 2.606113 3.544897 3.671244
7 H 2.858852 2.151797 3.263485 3.997671 4.232967
8 H 2.730111 2.144173 3.361996 3.931800 4.288615
9 H 3.352729 2.148676 2.724485 4.231293 4.011856
10 C 3.732666 2.601008 1.497593 3.695944 2.608504
11 H 4.112300 2.921530 2.144826 4.245496 3.306344
12 H 4.461778 3.495212 2.154174 4.116281 2.796169
13 H 4.127645 2.922791 2.144181 4.271391 3.303987
14 H 3.290537 3.291930 2.279225 2.147483 1.079818
6 7 8 9 10
6 C 0.000000
7 H 1.093975 0.000000
8 H 1.092636 1.769161 0.000000
9 H 1.092625 1.769176 1.772822 0.000000
10 C 3.154374 3.804914 3.981682 2.708780 0.000000
11 H 3.149519 3.977586 3.764524 2.488605 1.094696
12 H 4.225279 4.850761 5.033776 3.796337 1.092731
13 H 3.132743 3.510733 4.105909 2.568594 1.094522
14 H 4.733701 5.279904 5.353891 4.997501 3.160411
11 12 13 14
11 H 0.000000
12 H 1.769649 0.000000
13 H 1.768007 1.769920 0.000000
14 H 3.900638 2.962044 3.893860 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.117662 1.113986 -0.009955
2 6 0 -0.137682 0.696354 0.002101
3 6 0 -0.271574 -0.733267 0.005576
4 8 0 1.828826 -0.029749 -0.021422
5 6 0 1.018787 -1.191588 0.033291
6 6 0 -1.282474 1.668789 0.011431
7 1 0 -1.341140 2.195819 0.968290
8 1 0 -1.156969 2.414052 -0.777673
9 1 0 -2.231973 1.152428 -0.148730
10 6 0 -1.574121 -1.471946 -0.016891
11 1 0 -2.149460 -1.214800 -0.912000
12 1 0 -1.422532 -2.554102 -0.012276
13 1 0 -2.181145 -1.211080 0.855720
14 1 0 1.511366 -2.152274 0.054679
---------------------------------------------------------------------
Rotational constants (GHZ): 3.7356782 3.1855131 1.7574323
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.7658233496 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.7602550727 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.989650461 A.U. after 14 cycles
Convg = 0.7343D-08 -V/T = 2.0070
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7201940906D-01 E2= -0.4429459127D-01
alpha-beta T2 = 0.3948327205D+00 E2= -0.2441758388D+00
beta-beta T2 = 0.7201940906D-01 E2= -0.4429459127D-01
E2(B2PLYPD) = -0.3327650214D+00 E(B2PLYPD) = -0.32432241548243D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.34D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-03 Max=2.30D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.73D-04 Max=2.00D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.47D-04 Max=9.46D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-04 Max=1.77D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.13D-05 Max=8.59D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.11D-05 Max=5.79D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.37D-05 Max=2.96D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.29D-06 Max=4.22D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-06 Max=1.60D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-07 Max=7.39D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.15D-07 Max=1.10D-06
LinEq1: Iter= 12 NonCon= 1 RMS=4.89D-08 Max=5.39D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.47D-08 Max=2.55D-07
LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-09 Max=6.05D-08
LinEq1: Iter= 15 NonCon= 1 RMS=9.11D-10 Max=1.10D-08
LinEq1: Iter= 16 NonCon= 1 RMS=2.70D-10 Max=2.13D-09
LinEq1: Iter= 17 NonCon= 1 RMS=9.32D-11 Max=1.23D-09
LinEq1: Iter= 18 NonCon= 0 RMS=2.32D-11 Max=2.55D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.029504313 0.003807567 -0.001975132
2 6 -0.010945897 0.014168049 -0.001107564
3 6 0.006006653 -0.004215553 0.002657665
4 8 0.008343242 -0.063962174 0.007095886
5 6 0.019934581 0.048846367 -0.007290574
6 6 0.002067359 0.000406353 -0.000298004
7 1 -0.000050445 0.000382945 0.000060897
8 1 0.000073571 0.000956144 0.000329686
9 1 0.000622359 -0.000309043 -0.000232516
10 6 0.001029429 -0.001759689 0.001842551
11 1 -0.000386569 -0.000145880 0.000175413
12 1 0.000369221 -0.000109526 -0.000025708
13 1 -0.001141636 -0.000181761 -0.000256797
14 1 0.003582446 0.002116201 -0.000975802
-------------------------------------------------------------------
Cartesian Forces: Max 0.063962174 RMS 0.014102544
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.105718317 RMS 0.027328229
Search for a local minimum.
Step number 8 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4 5 6 7
8
DE= -5.96D-03 DEPred=-6.03D-03 R= 9.89D-01
SS= 1.41D+00 RLast= 2.46D-01 DXNew= 3.5676D-01 7.3846D-01
Trust test= 9.89D-01 RLast= 2.46D-01 DXMaxT set to 3.57D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00249 0.01033 0.01068 0.01237 0.01288
Eigenvalues --- 0.03841 0.04274 0.07331 0.07438 0.07457
Eigenvalues --- 0.07480 0.15820 0.16000 0.16000 0.16000
Eigenvalues --- 0.16001 0.16017 0.16583 0.20708 0.25240
Eigenvalues --- 0.28375 0.31927 0.34298 0.34304 0.34305
Eigenvalues --- 0.34384 0.34403 0.34447 0.34903 0.35687
Eigenvalues --- 0.37945 0.62555 0.76410 0.94080 3.21046
Eigenvalues --- 68.711161000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.33361530D-02 EMin= 2.48954472D-03
Quartic linear search produced a step of -0.08309.
Maximum step size ( 0.357) exceeded in Quadratic search.
-- Step size scaled by 0.471
Iteration 1 RMS(Cart)= 0.12819140 RMS(Int)= 0.00412773
Iteration 2 RMS(Cart)= 0.00652586 RMS(Int)= 0.00015071
Iteration 3 RMS(Cart)= 0.00001651 RMS(Int)= 0.00015031
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015031
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50019 -0.01458 -0.00183 0.01338 0.01155 2.51174
R2 2.54519 0.06445 -0.00593 0.04418 0.03825 2.58344
R3 2.71342 -0.05331 0.01357 -0.07053 -0.05696 2.65646
R4 2.83853 0.00015 -0.00062 0.00528 0.00466 2.84319
R5 2.58821 -0.01878 -0.00282 0.01588 0.01306 2.60127
R6 2.83004 0.00031 0.00132 -0.00409 -0.00277 2.82727
R7 2.04056 -0.00198 -0.00042 0.00203 0.00161 2.04217
R8 2.06731 0.00022 -0.00014 0.00083 0.00070 2.06801
R9 2.06478 0.00033 -0.00023 0.00136 0.00113 2.06592
R10 2.06476 -0.00056 0.00029 -0.00210 -0.00181 2.06295
R11 2.06868 -0.00006 -0.00001 -0.00004 -0.00004 2.06863
R12 2.06496 0.00000 0.00028 -0.00136 -0.00108 2.06388
R13 2.06835 0.00017 0.00000 0.00019 0.00019 2.06853
A1 1.80598 0.00028 0.00487 -0.02014 -0.01527 1.79071
A2 1.98535 -0.10572 -0.00506 0.03638 0.03128 2.01663
A3 2.11629 0.04930 -0.00154 0.00328 0.00171 2.11800
A4 2.18155 0.05642 0.00660 -0.03967 -0.03310 2.14845
A5 1.81870 -0.09928 -0.00153 -0.00298 -0.00481 1.81389
A6 2.17993 0.05399 -0.00230 0.02808 0.02546 2.20540
A7 2.28455 0.04530 0.00383 -0.02509 -0.02153 2.26302
A8 2.38603 0.00749 0.00483 -0.01057 -0.00575 2.38028
A9 1.93712 0.00032 -0.00046 0.00265 0.00219 1.93931
A10 1.92788 0.00113 -0.00098 0.00714 0.00616 1.93404
A11 1.93418 -0.00075 0.00106 -0.00618 -0.00512 1.92907
A12 1.88520 -0.00077 0.00080 -0.00589 -0.00510 1.88010
A13 1.88523 0.00014 -0.00030 0.00174 0.00144 1.88667
A14 1.89262 -0.00011 -0.00010 0.00039 0.00029 1.89291
A15 1.93213 0.00046 -0.00002 0.00024 0.00021 1.93234
A16 1.94738 -0.00104 0.00117 -0.00614 -0.00496 1.94242
A17 1.93141 0.00179 -0.00002 0.00385 0.00383 1.93524
A18 1.88493 -0.00007 -0.00045 0.00105 0.00061 1.88554
A19 1.88013 -0.00082 -0.00029 -0.00005 -0.00033 1.87980
A20 1.88557 -0.00039 -0.00047 0.00120 0.00073 1.88630
D1 0.00521 -0.00900 -0.00074 -0.06671 -0.06725 -0.06205
D2 -3.13676 -0.00983 -0.00049 -0.08170 -0.08238 3.06405
D3 0.02915 -0.00743 -0.00237 -0.18312 -0.18583 -0.15667
D4 -3.11272 -0.00508 -0.00280 -0.14151 -0.14403 3.02643
D5 -3.11205 -0.00657 -0.00265 -0.16749 -0.17042 3.00072
D6 0.02926 -0.00421 -0.00308 -0.12587 -0.12862 -0.09936
D7 -1.21362 0.00020 0.00086 0.00084 0.00162 -1.21199
D8 0.87692 0.00019 0.00093 -0.00014 0.00071 0.87763
D9 2.97483 0.00030 0.00084 0.00100 0.00177 2.97660
D10 1.92756 -0.00076 0.00116 -0.01589 -0.01465 1.91291
D11 -2.26509 -0.00077 0.00123 -0.01687 -0.01557 -2.28066
D12 -0.16717 -0.00066 0.00115 -0.01573 -0.01451 -0.18168
D13 3.13156 0.00193 -0.00104 0.03142 0.02992 -3.12170
D14 -0.00973 -0.00062 -0.00054 -0.01374 -0.01381 -0.02354
D15 1.03885 -0.00119 0.00018 -0.02502 -0.02480 1.01405
D16 3.13865 -0.00165 0.00039 -0.02763 -0.02720 3.11145
D17 -1.04442 -0.00162 0.00057 -0.02760 -0.02700 -1.07142
D18 -2.10310 0.00181 -0.00040 0.02835 0.02791 -2.07519
D19 -0.00330 0.00134 -0.00019 0.02574 0.02552 0.02221
D20 2.09682 0.00138 -0.00002 0.02577 0.02571 2.12253
Item Value Threshold Converged?
Maximum Force 0.105718 0.000450 NO
RMS Force 0.027328 0.000300 NO
Maximum Displacement 0.491890 0.001800 NO
RMS Displacement 0.129161 0.001200 NO
Predicted change in Energy=-5.696937D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.588720 0.454272 0.085352
2 6 0 0.267978 0.580737 0.005960
3 6 0 -0.457223 -0.623496 0.003712
4 8 0 1.751348 -0.896285 0.221369
5 6 0 0.511729 -1.593569 -0.118483
6 6 0 -0.386555 1.934067 -0.055328
7 1 0 -0.291748 2.461400 0.898883
8 1 0 0.077058 2.555215 -0.826303
9 1 0 -1.449411 1.835236 -0.284036
10 6 0 -1.945719 -0.762626 0.062118
11 1 0 -2.416896 -0.236665 -0.774343
12 1 0 -2.248174 -1.811044 0.015720
13 1 0 -2.341410 -0.335672 0.989121
14 1 0 0.534978 -2.671781 -0.187515
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.329157 0.000000
3 C 2.313900 1.405738 0.000000
4 O 1.367097 2.104372 2.235972 0.000000
5 C 2.322739 2.191463 1.376532 1.462313 0.000000
6 C 2.472103 1.504550 2.559220 3.557819 3.640758
7 H 2.868197 2.155805 3.216410 3.988397 4.257156
8 H 2.744120 2.151203 3.328451 3.976646 4.231118
9 H 3.357641 2.146459 2.666946 4.238101 3.953502
10 C 3.738133 2.590025 1.496124 3.702908 2.600410
11 H 4.154689 2.913000 2.143672 4.335989 3.293658
12 H 4.456261 3.471560 2.148934 4.107949 2.771709
13 H 4.109347 2.935186 2.145701 4.201713 3.309001
14 H 3.310141 3.269188 2.283966 2.190691 1.080669
6 7 8 9 10
6 C 0.000000
7 H 1.094343 0.000000
8 H 1.093235 1.766659 0.000000
9 H 1.091668 1.769622 1.772719 0.000000
10 C 3.117201 3.718889 3.986099 2.667401 0.000000
11 H 3.057997 3.820405 3.743942 2.338633 1.094674
12 H 4.182885 4.781355 5.017960 3.744760 1.092159
13 H 3.172388 3.468842 4.183537 2.670099 1.094621
14 H 4.698992 5.311617 5.285756 4.925476 3.140230
11 12 13 14
11 H 0.000000
12 H 1.769558 0.000000
13 H 1.767854 1.770007 0.000000
14 H 3.871397 2.920292 3.887863 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.167554 1.083245 0.018893
2 6 0 -0.101772 0.690995 -0.021201
3 6 0 -0.306872 -0.699695 -0.017520
4 8 0 1.841974 -0.100371 0.133629
5 6 0 0.956662 -1.221400 -0.179224
6 6 0 -1.228632 1.687581 -0.047165
7 1 0 -1.314653 2.210413 0.910349
8 1 0 -1.064239 2.439663 -0.823382
9 1 0 -2.177967 1.186865 -0.246630
10 6 0 -1.624339 -1.401717 0.081647
11 1 0 -2.287494 -1.097689 -0.734504
12 1 0 -1.500919 -2.485700 0.031041
13 1 0 -2.124938 -1.160525 1.024739
14 1 0 1.391258 -2.207351 -0.262118
---------------------------------------------------------------------
Rotational constants (GHZ): 3.7791974 3.1489107 1.7662028
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.2114039333 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.2057166238 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611195.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.972244307 A.U. after 15 cycles
Convg = 0.6596D-08 -V/T = 2.0071
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7345972142D-01 E2= -0.4461820754D-01
alpha-beta T2 = 0.4043388351D+00 E2= -0.2461823491D+00
beta-beta T2 = 0.7345972142D-01 E2= -0.4461820754D-01
E2(B2PLYPD) = -0.3354187641D+00 E(B2PLYPD) = -0.32430766307107D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.88D-03 Max=7.93D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-03 Max=2.25D-02
LinEq1: Iter= 2 NonCon= 1 RMS=7.40D-04 Max=2.15D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.84D-04 Max=9.17D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.38D-04 Max=1.87D-03
LinEq1: Iter= 5 NonCon= 1 RMS=7.49D-05 Max=8.95D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.73D-05 Max=7.65D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.77D-05 Max=3.40D-04
LinEq1: Iter= 8 NonCon= 1 RMS=4.59D-06 Max=7.84D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-06 Max=1.98D-05
LinEq1: Iter= 10 NonCon= 1 RMS=6.93D-07 Max=8.81D-06
LinEq1: Iter= 11 NonCon= 1 RMS=2.10D-07 Max=3.52D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.80D-08 Max=6.29D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.72D-08 Max=3.90D-07
LinEq1: Iter= 14 NonCon= 1 RMS=6.62D-09 Max=5.73D-08
LinEq1: Iter= 15 NonCon= 1 RMS=2.01D-09 Max=2.24D-08
LinEq1: Iter= 16 NonCon= 1 RMS=5.78D-10 Max=4.50D-09
LinEq1: Iter= 17 NonCon= 1 RMS=2.04D-10 Max=2.10D-09
LinEq1: Iter= 18 NonCon= 0 RMS=7.07D-11 Max=9.17D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.033687386 -0.005622871 0.014006694
2 6 0.000628549 0.040474310 0.003752597
3 6 0.005435681 -0.030276125 -0.015877816
4 8 -0.006357624 -0.055802471 -0.043637218
5 6 0.026762519 0.047341660 0.044840685
6 6 0.004413553 0.001970720 0.000433279
7 1 -0.000076180 0.000247230 0.000036218
8 1 0.000123223 0.000292572 0.000283225
9 1 0.000248106 0.000398741 -0.000505875
10 6 -0.000326065 -0.000244379 -0.008273817
11 1 -0.002459218 -0.000242758 0.000546627
12 1 0.000239914 -0.000279649 0.000196727
13 1 0.001101221 0.000045490 -0.000040073
14 1 0.003953705 0.001697531 0.004238746
-------------------------------------------------------------------
Cartesian Forces: Max 0.055802471 RMS 0.018501902
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.139664934 RMS 0.035129666
Search for a local minimum.
Step number 9 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4 5 6 7
9 8
DE= 1.48D-02 DEPred=-5.70D-03 R=-2.59D+00
Trust test=-2.59D+00 RLast= 3.56D-01 DXMaxT set to 1.78D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00785 0.01033 0.01068 0.01263 0.01749
Eigenvalues --- 0.04268 0.07355 0.07432 0.07440 0.07460
Eigenvalues --- 0.15425 0.15816 0.15974 0.16000 0.16000
Eigenvalues --- 0.16001 0.16013 0.20153 0.24245 0.25875
Eigenvalues --- 0.29035 0.34294 0.34303 0.34304 0.34374
Eigenvalues --- 0.34402 0.34445 0.34575 0.34898 0.37935
Eigenvalues --- 0.45594 0.62350 0.76085 0.91905 1.75055
Eigenvalues --- 61.961351000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.91847585D-03 EMin= 7.85005602D-03
Quartic linear search produced a step of -0.84738.
Maximum step size ( 0.178) exceeded in Quadratic search.
-- Step size scaled by 0.793
Iteration 1 RMS(Cart)= 0.14356050 RMS(Int)= 0.00520951
Iteration 2 RMS(Cart)= 0.00951607 RMS(Int)= 0.00014157
Iteration 3 RMS(Cart)= 0.00002463 RMS(Int)= 0.00014094
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014094
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.51174 -0.03572 -0.00979 -0.00593 -0.01572 2.49602
R2 2.58344 0.05003 -0.03241 0.01470 -0.01771 2.56573
R3 2.65646 -0.03340 0.04827 0.03293 0.08120 2.73766
R4 2.84319 0.00056 -0.00394 0.00301 -0.00094 2.84225
R5 2.60127 -0.01730 -0.01107 -0.01234 -0.02341 2.57786
R6 2.82727 0.00121 0.00235 0.00692 0.00927 2.83654
R7 2.04217 -0.00188 -0.00136 -0.00242 -0.00378 2.03839
R8 2.06801 0.00014 -0.00059 0.00030 -0.00028 2.06772
R9 2.06592 0.00002 -0.00096 0.00037 -0.00058 2.06533
R10 2.06295 -0.00017 0.00153 -0.00142 0.00012 2.06307
R11 2.06863 0.00053 0.00004 -0.00005 -0.00001 2.06862
R12 2.06388 0.00019 0.00092 0.00056 0.00147 2.06536
R13 2.06853 -0.00041 -0.00016 0.00034 0.00018 2.06871
A1 1.79071 -0.03846 0.01294 0.03304 0.04598 1.83669
A2 2.01663 -0.13966 -0.02650 0.00210 -0.02438 1.99224
A3 2.11800 0.06236 -0.00145 -0.01455 -0.01598 2.10202
A4 2.14845 0.07736 0.02805 0.01212 0.04018 2.18863
A5 1.81389 -0.10294 0.00407 -0.02290 -0.01863 1.79526
A6 2.20540 0.05325 -0.02158 0.03368 0.01231 2.21771
A7 2.26302 0.05038 0.01825 -0.01153 0.00690 2.26992
A8 2.38028 0.00761 0.00487 0.05122 0.05609 2.43637
A9 1.93931 0.00021 -0.00185 0.00071 -0.00115 1.93817
A10 1.93404 0.00005 -0.00522 0.00497 -0.00025 1.93379
A11 1.92907 0.00050 0.00434 -0.00114 0.00319 1.93226
A12 1.88010 -0.00036 0.00432 -0.00448 -0.00016 1.87994
A13 1.88667 -0.00009 -0.00122 0.00036 -0.00086 1.88581
A14 1.89291 -0.00035 -0.00025 -0.00062 -0.00088 1.89203
A15 1.93234 0.00419 -0.00018 0.00425 0.00406 1.93640
A16 1.94242 -0.00081 0.00420 -0.00136 0.00284 1.94526
A17 1.93524 -0.00223 -0.00324 0.00871 0.00546 1.94070
A18 1.88554 -0.00094 -0.00051 -0.00367 -0.00418 1.88135
A19 1.87980 -0.00079 0.00028 -0.00475 -0.00447 1.87533
A20 1.88630 0.00054 -0.00062 -0.00377 -0.00440 1.88190
D1 -0.06205 0.05891 0.05699 -0.04199 0.01466 -0.04738
D2 3.06405 0.06289 0.06981 -0.06463 0.00551 3.06956
D3 -0.15667 0.04540 0.15747 0.03848 0.19617 0.03950
D4 3.02643 0.02864 0.12205 0.05696 0.17880 -3.07795
D5 3.00072 0.04154 0.14441 0.06182 0.20644 -3.07603
D6 -0.09936 0.02478 0.10899 0.08030 0.18907 0.08971
D7 -1.21199 -0.00125 -0.00138 -0.00197 -0.00324 -1.21523
D8 0.87763 -0.00153 -0.00060 -0.00385 -0.00436 0.87327
D9 2.97660 -0.00161 -0.00150 -0.00213 -0.00352 2.97308
D10 1.91291 0.00108 0.01242 -0.02646 -0.01414 1.89877
D11 -2.28066 0.00081 0.01319 -0.02834 -0.01526 -2.29592
D12 -0.18168 0.00072 0.01230 -0.02662 -0.01442 -0.19611
D13 -3.12170 -0.01179 -0.02536 0.01443 -0.01045 -3.13215
D14 -0.02354 0.00564 0.01170 -0.00341 0.00781 -0.01573
D15 1.01405 0.00852 0.02102 -0.00918 0.01186 1.02591
D16 3.11145 0.00960 0.02305 -0.01186 0.01120 3.12265
D17 -1.07142 0.00823 0.02288 -0.01166 0.01124 -1.06018
D18 -2.07519 -0.00910 -0.02365 0.01393 -0.00974 -2.08493
D19 0.02221 -0.00801 -0.02162 0.01124 -0.01040 0.01181
D20 2.12253 -0.00938 -0.02179 0.01144 -0.01036 2.11217
Item Value Threshold Converged?
Maximum Force 0.139665 0.000450 NO
RMS Force 0.035130 0.000300 NO
Maximum Displacement 0.471561 0.001800 NO
RMS Displacement 0.147215 0.001200 NO
Predicted change in Energy=-2.590487D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.561482 0.445112 -0.077825
2 6 0 0.250623 0.599717 -0.029205
3 6 0 -0.491652 -0.643700 0.011967
4 8 0 1.765378 -0.895491 -0.009795
5 6 0 0.494848 -1.585568 0.036393
6 6 0 -0.353195 1.976633 0.011790
7 1 0 -0.151749 2.465732 0.969631
8 1 0 0.063918 2.606950 -0.777642
9 1 0 -1.435592 1.927683 -0.121977
10 6 0 -1.983593 -0.807716 -0.005447
11 1 0 -2.415849 -0.361718 -0.906856
12 1 0 -2.270121 -1.862215 0.015804
13 1 0 -2.445740 -0.317436 0.857367
14 1 0 0.605918 -2.658196 0.062024
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.320839 0.000000
3 C 2.325711 1.448707 0.000000
4 O 1.357725 2.128498 2.271136 0.000000
5 C 2.296609 2.199868 1.364147 1.446577 0.000000
6 C 2.453482 1.504053 2.623988 3.569021 3.661838
7 H 2.848724 2.154436 3.271272 3.991550 4.207381
8 H 2.721394 2.150349 3.390998 3.968835 4.292501
9 H 3.344012 2.148354 2.742439 4.269556 4.011810
10 C 3.760635 2.640674 1.501031 3.750002 2.597976
11 H 4.142153 2.967272 2.150880 4.309559 3.295405
12 H 4.473668 3.523817 2.155863 4.149755 2.778851
13 H 4.184960 2.982877 2.153975 4.338160 3.305937
14 H 3.250105 3.278498 2.294637 2.111074 1.078667
6 7 8 9 10
6 C 0.000000
7 H 1.094193 0.000000
8 H 1.092926 1.766187 0.000000
9 H 1.091730 1.769000 1.771957 0.000000
10 C 3.226623 3.875809 4.055680 2.792185 0.000000
11 H 3.250591 4.079440 3.870263 2.611187 1.094668
12 H 4.290848 4.912068 5.103992 3.883137 1.092940
13 H 3.218151 3.608466 4.186129 2.649542 1.094715
14 H 4.733292 5.258560 5.359157 5.023137 3.183457
11 12 13 14
11 H 0.000000
12 H 1.767492 0.000000
13 H 1.765032 1.767883 0.000000
14 H 3.917093 2.984514 3.927384 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.234400 0.973040 -0.052356
2 6 0 -0.060017 0.712788 -0.015373
3 6 0 -0.380008 -0.699919 0.009487
4 8 0 1.843811 -0.238739 0.007862
5 6 0 0.849897 -1.289404 0.036637
6 6 0 -1.061624 1.833912 0.029799
7 1 0 -1.028619 2.351806 0.993102
8 1 0 -0.855223 2.570376 -0.750910
9 1 0 -2.074419 1.452866 -0.114855
10 6 0 -1.747215 -1.318580 -0.023649
11 1 0 -2.290234 -1.019755 -0.925943
12 1 0 -1.692466 -2.410094 -0.012893
13 1 0 -2.344720 -1.004517 0.838182
14 1 0 1.288196 -2.274828 0.055511
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6647682 3.1510002 1.7317307
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 291.0556171417 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 291.0502170204 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.989353460 A.U. after 14 cycles
Convg = 0.6937D-08 -V/T = 2.0073
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7252047833D-01 E2= -0.4434824505D-01
alpha-beta T2 = 0.3985656629D+00 E2= -0.2450124483D+00
beta-beta T2 = 0.7252047833D-01 E2= -0.4434824505D-01
E2(B2PLYPD) = -0.3337089384D+00 E(B2PLYPD) = -0.32432306239849D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.81D-03 Max=7.45D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.34D-02
LinEq1: Iter= 2 NonCon= 1 RMS=7.11D-04 Max=2.11D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.67D-04 Max=9.78D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.33D-04 Max=2.00D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.65D-05 Max=9.12D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.20D-05 Max=6.09D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.41D-05 Max=2.80D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.40D-06 Max=3.61D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-06 Max=1.40D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.08D-07 Max=6.99D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-07 Max=1.59D-06
LinEq1: Iter= 12 NonCon= 1 RMS=5.90D-08 Max=6.95D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.09D-08 Max=3.43D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.32D-09 Max=3.41D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-09 Max=1.24D-08
LinEq1: Iter= 16 NonCon= 1 RMS=3.45D-10 Max=2.80D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.09D-10 Max=1.10D-09
LinEq1: Iter= 18 NonCon= 0 RMS=2.55D-11 Max=3.13D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.020712788 0.004247500 0.005989662
2 6 -0.010137565 0.009652060 -0.001750471
3 6 0.016292775 -0.001604312 0.000627939
4 8 -0.026466359 -0.046703897 -0.001299220
5 6 0.040143474 0.034146461 -0.002927204
6 6 0.001506946 -0.000206623 -0.002422611
7 1 0.000014901 -0.000601883 0.000175694
8 1 0.000177708 0.000336130 0.000139009
9 1 -0.000373358 -0.000312524 -0.000392522
10 6 0.001804681 0.000595275 0.001582109
11 1 0.000325033 0.000168601 -0.000087947
12 1 0.001120122 0.000002424 0.000059456
13 1 0.000033912 0.000052456 0.000037497
14 1 -0.003729481 0.000228333 0.000268610
-------------------------------------------------------------------
Cartesian Forces: Max 0.046703897 RMS 0.012583529
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.136634860 RMS 0.031348305
Search for a local minimum.
Step number 10 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5 6 7 9
8 10
DE= -6.47D-04 DEPred=-2.59D-03 R= 2.50D-01
Trust test= 2.50D-01 RLast= 1.64D-01 DXMaxT set to 1.78D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00996 0.01033 0.01039 0.01216 0.02399
Eigenvalues --- 0.04266 0.07314 0.07377 0.07436 0.07442
Eigenvalues --- 0.15042 0.15968 0.16000 0.16000 0.16004
Eigenvalues --- 0.16017 0.17298 0.18303 0.24957 0.27850
Eigenvalues --- 0.32015 0.34294 0.34302 0.34304 0.34387
Eigenvalues --- 0.34402 0.34446 0.34887 0.35779 0.37935
Eigenvalues --- 0.43638 0.62362 0.74136 0.88424 2.34037
Eigenvalues --- 41.798601000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.73981359D-03 EMin= 9.96277485D-03
Quartic linear search produced a step of -0.40779.
Maximum step size ( 0.178) exceeded in Quadratic search.
-- Step size scaled by 0.721
Iteration 1 RMS(Cart)= 0.04223957 RMS(Int)= 0.00144485
Iteration 2 RMS(Cart)= 0.00183222 RMS(Int)= 0.00009337
Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00009324
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009324
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49602 -0.04203 0.00170 -0.00397 -0.00227 2.49375
R2 2.56573 0.04208 -0.00838 0.02400 0.01562 2.58135
R3 2.73766 -0.05753 -0.00988 -0.02361 -0.03350 2.70416
R4 2.84225 -0.00132 -0.00152 0.00233 0.00081 2.84306
R5 2.57786 0.00255 0.00422 -0.00140 0.00282 2.58068
R6 2.83654 -0.00337 -0.00265 -0.00199 -0.00464 2.83190
R7 2.03839 -0.00060 0.00089 -0.00040 0.00049 2.03888
R8 2.06772 -0.00011 -0.00017 0.00050 0.00033 2.06806
R9 2.06533 0.00016 -0.00022 0.00109 0.00086 2.06619
R10 2.06307 0.00043 0.00069 -0.00136 -0.00067 2.06240
R11 2.06862 0.00001 0.00002 0.00012 0.00014 2.06876
R12 2.06536 -0.00030 -0.00016 -0.00066 -0.00082 2.06454
R13 2.06871 0.00004 -0.00015 0.00027 0.00012 2.06883
A1 1.83669 -0.08459 -0.01252 0.00065 -0.01187 1.82481
A2 1.99224 -0.13663 -0.00281 0.01044 0.00735 1.99959
A3 2.10202 0.06716 0.00582 -0.00462 0.00092 2.10294
A4 2.18863 0.06944 -0.00289 -0.00711 -0.01026 2.17837
A5 1.79526 -0.08119 0.00956 -0.00220 0.00738 1.80264
A6 2.21771 0.04090 -0.01540 0.02547 0.01010 2.22780
A7 2.26992 0.04029 0.00597 -0.02328 -0.01729 2.25263
A8 2.43637 -0.00752 -0.02053 0.00488 -0.01565 2.42072
A9 1.93817 -0.00081 -0.00042 -0.00015 -0.00058 1.93759
A10 1.93379 0.00053 -0.00241 0.00719 0.00479 1.93857
A11 1.93226 -0.00038 0.00078 -0.00436 -0.00358 1.92868
A12 1.87994 0.00017 0.00214 -0.00498 -0.00284 1.87710
A13 1.88581 0.00045 -0.00024 0.00189 0.00165 1.88747
A14 1.89203 0.00007 0.00024 0.00030 0.00054 1.89257
A15 1.93640 -0.00024 -0.00174 0.00363 0.00189 1.93829
A16 1.94526 -0.00151 0.00087 -0.00771 -0.00685 1.93842
A17 1.94070 0.00029 -0.00379 0.00612 0.00234 1.94304
A18 1.88135 0.00078 0.00146 -0.00005 0.00141 1.88276
A19 1.87533 0.00020 0.00196 -0.00175 0.00022 1.87555
A20 1.88190 0.00058 0.00150 -0.00031 0.00119 1.88308
D1 -0.04738 0.00649 0.02145 0.08620 0.10784 0.06046
D2 3.06956 0.00620 0.03135 0.03213 0.06328 3.13284
D3 0.03950 -0.00163 -0.00422 -0.07701 -0.08108 -0.04158
D4 -3.07795 -0.00219 -0.01418 -0.07584 -0.09009 3.11514
D5 -3.07603 -0.00106 -0.01469 -0.01988 -0.03450 -3.11052
D6 0.08971 -0.00162 -0.02465 -0.01871 -0.04351 0.04620
D7 -1.21523 0.00131 0.00066 0.00939 0.01001 -1.20523
D8 0.87327 0.00135 0.00149 0.00777 0.00921 0.88248
D9 2.97308 0.00153 0.00072 0.01000 0.01067 2.98375
D10 1.89877 -0.00207 0.01174 -0.05087 -0.03909 1.85968
D11 -2.29592 -0.00204 0.01257 -0.05249 -0.03988 -2.33580
D12 -0.19611 -0.00185 0.01180 -0.05026 -0.03842 -0.23453
D13 -3.13215 -0.00044 -0.00794 0.00274 -0.00500 -3.13714
D14 -0.01573 0.00006 0.00245 0.00250 0.00475 -0.01098
D15 1.02591 -0.00030 0.00528 0.00194 0.00721 1.03312
D16 3.12265 -0.00049 0.00652 -0.00084 0.00568 3.12833
D17 -1.06018 -0.00058 0.00643 -0.00230 0.00413 -1.05605
D18 -2.08493 0.00061 -0.00741 0.00283 -0.00458 -2.08950
D19 0.01181 0.00042 -0.00616 0.00005 -0.00611 0.00570
D20 2.11217 0.00033 -0.00626 -0.00141 -0.00766 2.10451
Item Value Threshold Converged?
Maximum Force 0.136635 0.000450 NO
RMS Force 0.031348 0.000300 NO
Maximum Displacement 0.147408 0.001800 NO
RMS Displacement 0.042132 0.001200 NO
Predicted change in Energy=-1.858405D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.566170 0.448263 0.000180
2 6 0 0.255273 0.596701 -0.030702
3 6 0 -0.483227 -0.628479 0.004757
4 8 0 1.759130 -0.903857 -0.021520
5 6 0 0.493043 -1.583391 0.006550
6 6 0 -0.358163 1.970257 -0.008069
7 1 0 -0.210402 2.450100 0.964330
8 1 0 0.094169 2.615350 -0.766183
9 1 0 -1.431138 1.912954 -0.199236
10 6 0 -1.971941 -0.799833 0.014830
11 1 0 -2.425807 -0.348637 -0.873365
12 1 0 -2.245341 -1.857458 0.030570
13 1 0 -2.421697 -0.323069 0.891729
14 1 0 0.574607 -2.659114 0.022357
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.319636 0.000000
3 C 2.315043 1.430981 0.000000
4 O 1.365991 2.124464 2.259356 0.000000
5 C 2.297664 2.193336 1.365636 1.437195 0.000000
6 C 2.453486 1.504483 2.601775 3.569824 3.654200
7 H 2.844846 2.154537 3.236180 4.012479 4.204905
8 H 2.729536 2.154490 3.383809 3.963766 4.287848
9 H 3.341997 2.145905 2.720116 4.259556 3.996154
10 C 3.751824 2.629232 1.498576 3.732697 2.586537
11 H 4.163413 2.965119 2.150122 4.306693 3.289156
12 H 4.454761 3.504244 2.148512 4.116778 2.752170
13 H 4.158473 2.977084 2.153523 4.318640 3.296614
14 H 3.261822 3.271869 2.289717 2.118005 1.078927
6 7 8 9 10
6 C 0.000000
7 H 1.094369 0.000000
8 H 1.093382 1.764864 0.000000
9 H 1.091377 1.769917 1.772386 0.000000
10 C 3.205964 3.816626 4.067218 2.774438 0.000000
11 H 3.225082 4.014731 3.891913 2.560978 1.094743
12 H 4.267826 4.854683 5.110200 3.864162 1.092505
13 H 3.213589 3.547614 4.208630 2.677912 1.094777
14 H 4.722506 5.254296 5.354680 4.997593 3.153076
11 12 13 14
11 H 0.000000
12 H 1.768109 0.000000
13 H 1.765284 1.768346 0.000000
14 H 3.891415 2.931694 3.897532 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.202224 1.017313 0.016233
2 6 0 -0.080014 0.707850 -0.022983
3 6 0 -0.354180 -0.696403 0.001779
4 8 0 1.846896 -0.186691 -0.010338
5 6 0 0.890163 -1.259037 0.005908
6 6 0 -1.127053 1.787928 0.001727
7 1 0 -1.157407 2.282864 0.977309
8 1 0 -0.919435 2.553987 -0.750292
9 1 0 -2.114496 1.367762 -0.197075
10 6 0 -1.694094 -1.367490 0.000828
11 1 0 -2.270735 -1.093190 -0.888389
12 1 0 -1.588635 -2.454856 0.009838
13 1 0 -2.284266 -1.079524 0.876790
14 1 0 1.335297 -2.241793 0.017344
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6913025 3.1669898 1.7415810
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 291.7000333077 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 291.6945880357 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.990516653 A.U. after 13 cycles
Convg = 0.3422D-08 -V/T = 2.0071
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7246506272D-01 E2= -0.4436714447D-01
alpha-beta T2 = 0.3978052215D+00 E2= -0.2448996921D+00
beta-beta T2 = 0.7246506272D-01 E2= -0.4436714447D-01
E2(B2PLYPD) = -0.3336339811D+00 E(B2PLYPD) = -0.32432415063411D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.80D-03 Max=7.64D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.34D-02
LinEq1: Iter= 2 NonCon= 1 RMS=7.03D-04 Max=2.08D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.62D-04 Max=9.71D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.27D-04 Max=1.95D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.43D-05 Max=9.16D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-05 Max=5.33D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.38D-05 Max=3.17D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.46D-06 Max=4.53D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-06 Max=1.55D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.27D-07 Max=7.85D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-07 Max=1.15D-06
LinEq1: Iter= 12 NonCon= 1 RMS=4.99D-08 Max=3.73D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.41D-08 Max=1.78D-07
LinEq1: Iter= 14 NonCon= 1 RMS=3.66D-09 Max=5.81D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-09 Max=1.16D-08
LinEq1: Iter= 16 NonCon= 1 RMS=3.74D-10 Max=3.06D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.17D-10 Max=1.39D-09
LinEq1: Iter= 18 NonCon= 0 RMS=3.26D-11 Max=3.58D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.018615420 -0.001923731 -0.007777326
2 6 -0.008927183 0.020200640 0.007231318
3 6 0.010881828 -0.011974304 -0.002446416
4 8 -0.022236729 -0.043394036 0.005923721
5 6 0.038056229 0.035552657 -0.001961798
6 6 0.002530223 0.000715216 -0.000522484
7 1 -0.000402556 -0.000313559 0.000193594
8 1 0.000202771 -0.000457089 0.000164076
9 1 -0.000514439 -0.000105066 -0.000293966
10 6 0.000593097 0.001103790 -0.000043088
11 1 -0.000105577 0.000033929 -0.000045835
12 1 0.000463149 -0.000130223 -0.000016848
13 1 0.000183314 0.000083111 0.000022818
14 1 -0.002108707 0.000608665 -0.000427766
-------------------------------------------------------------------
Cartesian Forces: Max 0.043394036 RMS 0.012307819
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.132092420 RMS 0.029886372
Search for a local minimum.
Step number 11 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 6 7 9 8
10 11
DE= -1.09D-03 DEPred=-1.86D-03 R= 5.86D-01
SS= 1.41D+00 RLast= 2.03D-01 DXNew= 3.0000D-01 6.0804D-01
Trust test= 5.86D-01 RLast= 2.03D-01 DXMaxT set to 3.00D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00952 0.01033 0.01040 0.01349 0.04257
Eigenvalues --- 0.06384 0.07330 0.07402 0.07436 0.07489
Eigenvalues --- 0.13183 0.15990 0.15998 0.16001 0.16016
Eigenvalues --- 0.16111 0.16648 0.18632 0.24621 0.26812
Eigenvalues --- 0.32410 0.34298 0.34303 0.34306 0.34395
Eigenvalues --- 0.34403 0.34450 0.34906 0.36065 0.37933
Eigenvalues --- 0.48184 0.60591 0.71515 0.87283 2.51700
Eigenvalues --- 28.403421000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.25110797D-03 EMin= 9.52468485D-03
Quartic linear search produced a step of -0.22946.
Iteration 1 RMS(Cart)= 0.02136388 RMS(Int)= 0.00027478
Iteration 2 RMS(Cart)= 0.00037289 RMS(Int)= 0.00002839
Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002839
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49375 -0.03553 0.00052 -0.00843 -0.00791 2.48584
R2 2.58135 0.03972 -0.00358 0.01272 0.00913 2.59048
R3 2.70416 -0.04652 0.00769 -0.01124 -0.00355 2.70061
R4 2.84306 -0.00090 -0.00019 -0.00019 -0.00037 2.84269
R5 2.58068 0.00041 -0.00065 -0.00209 -0.00273 2.57794
R6 2.83190 -0.00125 0.00106 -0.00284 -0.00178 2.83012
R7 2.03888 -0.00077 -0.00011 -0.00029 -0.00040 2.03848
R8 2.06806 -0.00002 -0.00008 0.00020 0.00012 2.06818
R9 2.06619 -0.00030 -0.00020 0.00034 0.00014 2.06634
R10 2.06240 0.00056 0.00015 0.00014 0.00030 2.06270
R11 2.06876 0.00010 -0.00003 0.00037 0.00034 2.06910
R12 2.06454 0.00001 0.00019 -0.00039 -0.00021 2.06433
R13 2.06883 -0.00002 -0.00003 0.00026 0.00023 2.06906
A1 1.82481 -0.07215 0.00272 -0.00695 -0.00423 1.82059
A2 1.99959 -0.13209 -0.00169 -0.00314 -0.00475 1.99484
A3 2.10294 0.06349 -0.00021 -0.00293 -0.00307 2.09988
A4 2.17837 0.06880 0.00236 0.00520 0.00763 2.18599
A5 1.80264 -0.08434 -0.00169 0.00375 0.00205 1.80469
A6 2.22780 0.04122 -0.00232 0.01393 0.01161 2.23941
A7 2.25263 0.04312 0.00397 -0.01778 -0.01382 2.23880
A8 2.42072 -0.00419 0.00359 -0.01575 -0.01216 2.40856
A9 1.93759 -0.00003 0.00013 -0.00153 -0.00140 1.93619
A10 1.93857 -0.00053 -0.00110 0.00336 0.00227 1.94084
A11 1.92868 -0.00007 0.00082 -0.00287 -0.00204 1.92664
A12 1.87710 0.00042 0.00065 -0.00149 -0.00083 1.87627
A13 1.88747 0.00000 -0.00038 0.00160 0.00122 1.88869
A14 1.89257 0.00024 -0.00012 0.00098 0.00085 1.89343
A15 1.93829 0.00028 -0.00043 0.00410 0.00366 1.94195
A16 1.93842 -0.00068 0.00157 -0.00821 -0.00664 1.93178
A17 1.94304 -0.00019 -0.00054 0.00407 0.00353 1.94657
A18 1.88276 0.00021 -0.00032 0.00062 0.00030 1.88306
A19 1.87555 0.00005 -0.00005 -0.00099 -0.00105 1.87450
A20 1.88308 0.00036 -0.00027 0.00045 0.00019 1.88327
D1 0.06046 -0.01195 -0.02475 -0.01042 -0.03522 0.02524
D2 3.13284 -0.00641 -0.01452 -0.02326 -0.03772 3.09511
D3 -0.04158 0.00157 0.01860 0.00269 0.02123 -0.02035
D4 3.11514 0.00170 0.02067 0.00951 0.03024 -3.13780
D5 -3.11052 -0.00348 0.00792 0.01655 0.02441 -3.08612
D6 0.04620 -0.00335 0.00998 0.02337 0.03341 0.07961
D7 -1.20523 0.00075 -0.00230 -0.02182 -0.02410 -1.22932
D8 0.88248 0.00090 -0.00211 -0.02248 -0.02458 0.85790
D9 2.98375 0.00081 -0.00245 -0.02094 -0.02337 2.96038
D10 1.85968 -0.00143 0.00897 -0.03643 -0.02748 1.83220
D11 -2.33580 -0.00127 0.00915 -0.03709 -0.02796 -2.36375
D12 -0.23453 -0.00137 0.00882 -0.03555 -0.02675 -0.26128
D13 -3.13714 0.00039 0.00115 0.00628 0.00737 -3.12977
D14 -0.01098 0.00021 -0.00109 -0.00029 -0.00132 -0.01231
D15 1.03312 -0.00056 -0.00165 -0.00199 -0.00362 1.02950
D16 3.12833 -0.00056 -0.00130 -0.00395 -0.00524 3.12309
D17 -1.05605 -0.00068 -0.00095 -0.00619 -0.00713 -1.06318
D18 -2.08950 0.00065 0.00105 0.00628 0.00732 -2.08218
D19 0.00570 0.00065 0.00140 0.00432 0.00571 0.01141
D20 2.10451 0.00052 0.00176 0.00208 0.00382 2.10832
Item Value Threshold Converged?
Maximum Force 0.132092 0.000450 NO
RMS Force 0.029886 0.000300 NO
Maximum Displacement 0.071854 0.001800 NO
RMS Displacement 0.021410 0.001200 NO
Predicted change in Energy=-1.242620D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.558683 0.448843 -0.037844
2 6 0 0.252281 0.602796 -0.042467
3 6 0 -0.484177 -0.620933 0.006971
4 8 0 1.739715 -0.909825 -0.017648
5 6 0 0.489888 -1.575980 0.016766
6 6 0 -0.350008 1.980691 -0.003366
7 1 0 -0.199909 2.445439 0.976055
8 1 0 0.108200 2.633923 -0.751019
9 1 0 -1.423107 1.932277 -0.197173
10 6 0 -1.969707 -0.810912 0.011755
11 1 0 -2.428475 -0.376663 -0.882566
12 1 0 -2.222733 -1.873311 0.036569
13 1 0 -2.432966 -0.334169 0.881765
14 1 0 0.556989 -2.652388 0.038428
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.315450 0.000000
3 C 2.306449 1.429101 0.000000
4 O 1.370824 2.121579 2.242712 0.000000
5 C 2.290243 2.192494 1.364189 1.416691 0.000000
6 C 2.447621 1.504286 2.605103 3.566823 3.654551
7 H 2.847285 2.153415 3.228401 4.000922 4.191403
8 H 2.717921 2.155987 3.394046 3.969612 4.296331
9 H 3.334222 2.144383 2.728030 4.255962 4.001648
10 C 3.746863 2.634150 1.497637 3.710857 2.575842
11 H 4.158419 2.975158 2.152032 4.290239 3.280854
12 H 4.438135 3.501864 2.142873 4.078264 2.728939
13 H 4.170377 2.990428 2.155290 4.307155 3.291412
14 H 3.259884 3.270415 2.282942 2.106777 1.078716
6 7 8 9 10
6 C 0.000000
7 H 1.094434 0.000000
8 H 1.093458 1.764438 0.000000
9 H 1.091534 1.770879 1.773120 0.000000
10 C 3.227492 3.829606 4.094681 2.804908 0.000000
11 H 3.263455 4.047869 3.938992 2.609930 1.094921
12 H 4.285094 4.860664 5.135046 3.895707 1.092396
13 H 3.237399 3.566743 4.234747 2.705679 1.094902
14 H 4.721209 5.238309 5.363742 4.999544 3.126650
11 12 13 14
11 H 0.000000
12 H 1.768359 0.000000
13 H 1.764849 1.768477 0.000000
14 H 3.865250 2.886836 3.876234 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.184404 1.032014 -0.011490
2 6 0 -0.091278 0.711457 -0.028473
3 6 0 -0.344723 -0.694611 0.004181
4 8 0 1.836638 -0.173643 0.000405
5 6 0 0.905214 -1.240971 0.016900
6 6 0 -1.144473 1.784672 0.014710
7 1 0 -1.176330 2.261935 0.999084
8 1 0 -0.943303 2.566078 -0.723251
9 1 0 -2.128817 1.359954 -0.190543
10 6 0 -1.665571 -1.400395 -0.007824
11 1 0 -2.242503 -1.148114 -0.903566
12 1 0 -1.524401 -2.483537 0.006416
13 1 0 -2.274172 -1.128832 0.860893
14 1 0 1.350579 -2.223352 0.031196
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6643514 3.2020434 1.7461178
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.1936941661 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.1882928987 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.993268136 A.U. after 12 cycles
Convg = 0.6833D-08 -V/T = 2.0070
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7201507572D-01 E2= -0.4427552578D-01
alpha-beta T2 = 0.3951246860D+00 E2= -0.2443315433D+00
beta-beta T2 = 0.7201507572D-01 E2= -0.4427552578D-01
E2(B2PLYPD) = -0.3328825949D+00 E(B2PLYPD) = -0.32432615073037D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=7.72D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=2.33D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.83D-04 Max=2.00D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-04 Max=9.56D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-04 Max=1.79D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.99D-05 Max=8.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.71D-05 Max=3.56D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.21D-05 Max=3.33D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.33D-06 Max=4.86D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-06 Max=1.42D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-07 Max=8.57D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-07 Max=1.50D-06
LinEq1: Iter= 12 NonCon= 1 RMS=5.62D-08 Max=7.11D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.87D-08 Max=2.96D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.56D-09 Max=4.43D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-09 Max=1.15D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.18D-10 Max=4.01D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.19D-10 Max=8.64D-10
LinEq1: Iter= 18 NonCon= 0 RMS=3.15D-11 Max=3.64D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.013765581 -0.004384894 -0.002797049
2 6 -0.011968761 0.020387549 0.005344590
3 6 0.006126790 -0.011739964 -0.002035012
4 8 -0.012887397 -0.039144649 0.002367903
5 6 0.033158557 0.033259913 -0.001662394
6 6 0.001695638 0.000404108 -0.001679045
7 1 -0.000470041 -0.000596745 0.000199360
8 1 0.000215312 -0.000624061 0.000125540
9 1 -0.000553904 0.000179732 -0.000271931
10 6 -0.000122897 0.001952616 0.000424780
11 1 0.000049047 0.000020763 -0.000058676
12 1 -0.000004449 -0.000148775 0.000000772
13 1 0.000166310 0.000030079 0.000062423
14 1 -0.001638624 0.000404327 -0.000021260
-------------------------------------------------------------------
Cartesian Forces: Max 0.039144649 RMS 0.010812519
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.108556275 RMS 0.024520566
Search for a local minimum.
Step number 12 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 6 7 9 8
10 11 12
DE= -2.00D-03 DEPred=-1.24D-03 R= 1.61D+00
SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1196D-01
Trust test= 1.61D+00 RLast= 1.04D-01 DXMaxT set to 3.12D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00869 0.01020 0.01033 0.01351 0.04266
Eigenvalues --- 0.07291 0.07319 0.07409 0.07458 0.08001
Eigenvalues --- 0.14979 0.15991 0.15998 0.16001 0.16092
Eigenvalues --- 0.16162 0.16879 0.22541 0.24896 0.27414
Eigenvalues --- 0.32682 0.34297 0.34302 0.34308 0.34401
Eigenvalues --- 0.34414 0.34468 0.34946 0.36637 0.37960
Eigenvalues --- 0.48750 0.61468 0.69982 0.86431 2.85001
Eigenvalues --- 9.365131000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.33292365D-03 EMin= 8.69023941D-03
Quartic linear search produced a step of 1.55907.
Iteration 1 RMS(Cart)= 0.06093670 RMS(Int)= 0.00189255
Iteration 2 RMS(Cart)= 0.00215951 RMS(Int)= 0.00007544
Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00007540
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007540
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48584 -0.02138 -0.01233 -0.00360 -0.01593 2.46991
R2 2.59048 0.03713 0.01424 0.03156 0.04579 2.63628
R3 2.70061 -0.03992 -0.00554 0.00455 -0.00099 2.69962
R4 2.84269 -0.00098 -0.00058 -0.00107 -0.00165 2.84104
R5 2.57794 -0.00108 -0.00426 -0.00095 -0.00521 2.57273
R6 2.83012 -0.00032 -0.00277 0.00193 -0.00084 2.82929
R7 2.03848 -0.00050 -0.00062 0.00134 0.00071 2.03919
R8 2.06818 -0.00014 0.00019 -0.00055 -0.00035 2.06783
R9 2.06634 -0.00037 0.00022 -0.00129 -0.00107 2.06527
R10 2.06270 0.00058 0.00046 0.00187 0.00233 2.06503
R11 2.06910 0.00004 0.00052 0.00049 0.00101 2.07011
R12 2.06433 0.00014 -0.00032 0.00061 0.00029 2.06461
R13 2.06906 -0.00001 0.00037 0.00055 0.00092 2.06998
A1 1.82059 -0.04649 -0.00659 0.00982 0.00323 1.82382
A2 1.99484 -0.10856 -0.00741 -0.01367 -0.02110 1.97374
A3 2.09988 0.05294 -0.00478 0.00621 0.00141 2.10128
A4 2.18599 0.05576 0.01189 0.00698 0.01884 2.20483
A5 1.80469 -0.07530 0.00319 -0.00430 -0.00114 1.80355
A6 2.23941 0.03500 0.01809 0.01640 0.03445 2.27386
A7 2.23880 0.04031 -0.02155 -0.01201 -0.03359 2.20522
A8 2.40856 -0.00329 -0.01896 -0.03632 -0.05529 2.35327
A9 1.93619 -0.00037 -0.00218 -0.00733 -0.00952 1.92667
A10 1.94084 -0.00073 0.00353 -0.00167 0.00186 1.94270
A11 1.92664 0.00042 -0.00319 0.00272 -0.00048 1.92616
A12 1.87627 0.00067 -0.00130 0.00400 0.00270 1.87896
A13 1.88869 -0.00010 0.00190 0.00023 0.00211 1.89080
A14 1.89343 0.00015 0.00133 0.00231 0.00364 1.89706
A15 1.94195 -0.00005 0.00570 0.00342 0.00909 1.95104
A16 1.93178 0.00002 -0.01035 -0.00375 -0.01406 1.91771
A17 1.94657 -0.00024 0.00550 0.00503 0.01050 1.95707
A18 1.88306 0.00005 0.00047 -0.00099 -0.00049 1.88257
A19 1.87450 0.00014 -0.00163 -0.00251 -0.00424 1.87026
A20 1.88327 0.00010 0.00029 -0.00147 -0.00114 1.88213
D1 0.02524 -0.00433 -0.05491 0.03929 -0.01573 0.00952
D2 3.09511 -0.00024 -0.05882 0.03252 -0.02619 3.06893
D3 -0.02035 0.00174 0.03311 -0.02953 0.00342 -0.01693
D4 -3.13780 0.00113 0.04715 -0.03307 0.01426 -3.12354
D5 -3.08612 -0.00195 0.03805 -0.02227 0.01560 -3.07052
D6 0.07961 -0.00256 0.05210 -0.02581 0.02644 0.10605
D7 -1.22932 0.00089 -0.03757 -0.05999 -0.09751 -1.32683
D8 0.85790 0.00100 -0.03832 -0.06092 -0.09919 0.75871
D9 2.96038 0.00098 -0.03644 -0.05730 -0.09370 2.86668
D10 1.83220 -0.00163 -0.04284 -0.06844 -0.11131 1.72089
D11 -2.36375 -0.00152 -0.04358 -0.06937 -0.11300 -2.47675
D12 -0.26128 -0.00154 -0.04170 -0.06575 -0.10750 -0.36878
D13 -3.12977 -0.00023 0.01149 -0.00005 0.01120 -3.11857
D14 -0.01231 0.00027 -0.00207 0.00403 0.00220 -0.01011
D15 1.02950 -0.00039 -0.00564 0.00250 -0.00306 1.02644
D16 3.12309 -0.00035 -0.00816 0.00101 -0.00712 3.11597
D17 -1.06318 -0.00037 -0.01111 -0.00003 -0.01116 -1.07434
D18 -2.08218 0.00034 0.01142 -0.00214 0.00929 -2.07289
D19 0.01141 0.00039 0.00890 -0.00364 0.00523 0.01664
D20 2.10832 0.00036 0.00595 -0.00468 0.00119 2.10951
Item Value Threshold Converged?
Maximum Force 0.108556 0.000450 NO
RMS Force 0.024521 0.000300 NO
Maximum Displacement 0.165121 0.001800 NO
RMS Displacement 0.061149 0.001200 NO
Predicted change in Energy=-3.007722D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.540695 0.446472 -0.074812
2 6 0 0.245961 0.624693 -0.060851
3 6 0 -0.487261 -0.599312 0.010036
4 8 0 1.703177 -0.938184 -0.024678
5 6 0 0.487707 -1.549520 0.015859
6 6 0 -0.330354 2.012334 -0.010238
7 1 0 -0.241594 2.425430 0.999143
8 1 0 0.195579 2.685894 -0.691505
9 1 0 -1.388480 1.994736 -0.282642
10 6 0 -1.964342 -0.843339 0.026590
11 1 0 -2.453085 -0.440101 -0.867027
12 1 0 -2.163082 -1.917087 0.061602
13 1 0 -2.448798 -0.383934 0.894990
14 1 0 0.498555 -2.628294 0.039759
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.307018 0.000000
3 C 2.283303 1.428576 0.000000
4 O 1.395058 2.137142 2.216768 0.000000
5 C 2.258537 2.188956 1.361430 1.361155 0.000000
6 C 2.440680 1.503412 2.616434 3.583436 3.654683
7 H 2.871622 2.145682 3.191826 4.017990 4.159201
8 H 2.684150 2.156110 3.427975 3.981389 4.304003
9 H 3.319696 2.144203 2.761692 4.269299 4.021310
10 C 3.736199 2.654846 1.497195 3.669104 2.551735
11 H 4.167001 3.011405 2.158484 4.269913 3.264745
12 H 4.395792 3.504159 2.132502 3.989193 2.676543
13 H 4.188812 3.031945 2.162674 4.288576 3.279410
14 H 3.248595 3.264330 2.255988 2.076473 1.079093
6 7 8 9 10
6 C 0.000000
7 H 1.094247 0.000000
8 H 1.092892 1.765574 0.000000
9 H 1.092769 1.773081 1.775982 0.000000
10 C 3.290310 3.820808 4.199572 2.912372 0.000000
11 H 3.354775 4.072414 4.100985 2.720904 1.095455
12 H 4.336405 4.840305 5.226652 4.002608 1.092547
13 H 3.324055 3.574230 4.351269 2.858174 1.095386
14 H 4.714342 5.196957 5.372815 5.003723 3.041726
11 12 13 14
11 H 0.000000
12 H 1.768599 0.000000
13 H 1.762917 1.768256 0.000000
14 H 3.784525 2.755105 3.802034 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.048736 -1.152796 -0.026079
2 6 0 0.182189 -0.713448 -0.035632
3 6 0 0.268575 0.711919 0.005560
4 8 0 -1.831282 0.001540 0.010168
5 6 0 -1.034730 1.105247 0.019008
6 6 0 1.334410 -1.677537 0.020659
7 1 0 1.458348 -2.064606 1.036628
8 1 0 1.170599 -2.531301 -0.641659
9 1 0 2.261665 -1.179376 -0.272900
10 6 0 1.466419 1.609979 -0.010237
11 1 0 2.075406 1.459725 -0.908335
12 1 0 1.147601 2.654822 0.007559
13 1 0 2.118526 1.443374 0.853979
14 1 0 -1.541916 2.057658 0.029794
---------------------------------------------------------------------
Rotational constants (GHZ): 3.5899581 3.2715169 1.7493268
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.9186085937 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.9133317284 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.998259992 A.U. after 16 cycles
Convg = 0.2862D-08 -V/T = 2.0067
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7113529643D-01 E2= -0.4407274099D-01
alpha-beta T2 = 0.3900045942D+00 E2= -0.2432016843D+00
beta-beta T2 = 0.7113529643D-01 E2= -0.4407274099D-01
E2(B2PLYPD) = -0.3313471663D+00 E(B2PLYPD) = -0.32432960715815D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.69D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.25D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.75D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-04 Max=9.16D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.12D-04 Max=2.05D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.34D-05 Max=5.75D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=1.92D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.72D-06 Max=7.79D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.55D-06 Max=6.45D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-06 Max=1.02D-05
LinEq1: Iter= 10 NonCon= 1 RMS=6.03D-07 Max=9.55D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.62D-07 Max=2.02D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.63D-08 Max=5.72D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.10D-08 Max=1.88D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.74D-09 Max=3.95D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.42D-09 Max=1.30D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.78D-10 Max=5.10D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.21D-10 Max=1.02D-09
LinEq1: Iter= 18 NonCon= 0 RMS=3.05D-11 Max=3.48D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.002822451 -0.008159588 -0.000293614
2 6 -0.017461118 0.012581311 0.005151937
3 6 -0.002714139 -0.009491810 -0.002404407
4 8 0.007222975 -0.014428483 -0.001418798
5 6 0.010877372 0.017053506 0.000036833
6 6 0.000630607 -0.000648744 -0.002027540
7 1 -0.000838971 -0.000217459 0.000193587
8 1 0.000425423 -0.000798765 0.000039046
9 1 0.000113630 0.000292139 -0.000077781
10 6 -0.001474119 0.004006809 0.000358599
11 1 0.000429274 -0.000043848 -0.000129766
12 1 -0.000757569 -0.000085269 -0.000022563
13 1 0.000656302 0.000016649 0.000169168
14 1 0.000067882 -0.000076448 0.000425299
-------------------------------------------------------------------
Cartesian Forces: Max 0.017461118 RMS 0.005701998
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.029419821 RMS 0.007743202
Search for a local minimum.
Step number 13 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 7 9 8 10 11
12 13
DE= -3.46D-03 DEPred=-3.01D-03 R= 1.15D+00
SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.2465D-01 8.2960D-01
Trust test= 1.15D+00 RLast= 2.77D-01 DXMaxT set to 5.25D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00864 0.01033 0.01035 0.01365 0.04271
Eigenvalues --- 0.07234 0.07337 0.07426 0.07522 0.08080
Eigenvalues --- 0.15568 0.15990 0.15998 0.16004 0.16119
Eigenvalues --- 0.16148 0.16803 0.22851 0.26045 0.27350
Eigenvalues --- 0.32441 0.34298 0.34302 0.34308 0.34401
Eigenvalues --- 0.34414 0.34470 0.34987 0.36045 0.37999
Eigenvalues --- 0.48160 0.57987 0.72758 0.86031 2.82061
Eigenvalues --- 7.689211000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.27726735D-03 EMin= 8.63637863D-03
Quartic linear search produced a step of 0.17836.
Iteration 1 RMS(Cart)= 0.03139301 RMS(Int)= 0.00082042
Iteration 2 RMS(Cart)= 0.00093509 RMS(Int)= 0.00013866
Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013866
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.46991 0.01305 -0.00284 0.00478 0.00194 2.47184
R2 2.63628 0.01511 0.00817 0.00962 0.01779 2.65406
R3 2.69962 -0.01346 -0.00018 0.00193 0.00175 2.70137
R4 2.84104 -0.00145 -0.00029 -0.00316 -0.00346 2.83758
R5 2.57273 -0.00401 -0.00093 -0.00150 -0.00243 2.57030
R6 2.82929 0.00050 -0.00015 -0.00016 -0.00031 2.82898
R7 2.03919 0.00009 0.00013 0.00080 0.00093 2.04012
R8 2.06783 0.00003 -0.00006 0.00032 0.00025 2.06808
R9 2.06527 -0.00031 -0.00019 -0.00057 -0.00076 2.06451
R10 2.06503 -0.00009 0.00042 -0.00062 -0.00021 2.06483
R11 2.07011 -0.00010 0.00018 -0.00017 0.00001 2.07012
R12 2.06461 0.00022 0.00005 0.00026 0.00031 2.06492
R13 2.06998 -0.00015 0.00016 -0.00027 -0.00011 2.06987
A1 1.82382 0.01459 0.00058 0.01153 0.01211 1.83593
A2 1.97374 -0.02507 -0.00376 -0.00492 -0.00921 1.96453
A3 2.10128 0.01230 0.00025 0.00145 0.00117 2.10246
A4 2.20483 0.01289 0.00336 0.00819 0.01103 2.21586
A5 1.80355 -0.02942 -0.00020 -0.00311 -0.00338 1.80016
A6 2.27386 0.00788 0.00614 -0.00906 -0.00298 2.27088
A7 2.20522 0.02157 -0.00599 0.01290 0.00684 2.21205
A8 2.35327 0.00013 -0.00986 -0.00802 -0.01788 2.33539
A9 1.92667 0.00036 -0.00170 0.00225 0.00055 1.92722
A10 1.94270 -0.00127 0.00033 -0.00436 -0.00403 1.93867
A11 1.92616 0.00048 -0.00009 -0.00035 -0.00044 1.92572
A12 1.87896 0.00062 0.00048 0.00248 0.00296 1.88192
A13 1.89080 -0.00044 0.00038 -0.00148 -0.00110 1.88970
A14 1.89706 0.00027 0.00065 0.00158 0.00223 1.89929
A15 1.95104 -0.00061 0.00162 -0.00203 -0.00042 1.95062
A16 1.91771 0.00133 -0.00251 0.00365 0.00115 1.91886
A17 1.95707 -0.00102 0.00187 -0.00336 -0.00149 1.95557
A18 1.88257 -0.00023 -0.00009 -0.00003 -0.00011 1.88246
A19 1.87026 0.00065 -0.00076 0.00166 0.00089 1.87115
A20 1.88213 -0.00010 -0.00020 0.00022 0.00003 1.88215
D1 0.00952 0.00140 -0.00281 -0.00969 -0.01227 -0.00276
D2 3.06893 0.00333 -0.00467 0.04870 0.04381 3.11274
D3 -0.01693 0.00214 0.00061 0.02097 0.02148 0.00455
D4 -3.12354 0.00095 0.00254 -0.00199 0.00058 -3.12296
D5 -3.07052 0.00027 0.00278 -0.04113 -0.03837 -3.10889
D6 0.10605 -0.00092 0.00472 -0.06408 -0.05926 0.04679
D7 -1.32683 -0.00059 -0.01739 -0.06878 -0.08627 -1.41310
D8 0.75871 -0.00040 -0.01769 -0.06702 -0.08481 0.67391
D9 2.86668 -0.00058 -0.01671 -0.06816 -0.08497 2.78172
D10 1.72089 -0.00027 -0.01985 -0.00280 -0.02256 1.69833
D11 -2.47675 -0.00009 -0.02015 -0.00104 -0.02110 -2.49785
D12 -0.36878 -0.00026 -0.01917 -0.00218 -0.02126 -0.39004
D13 -3.11857 -0.00072 0.00200 -0.01357 -0.01164 -3.13021
D14 -0.01011 0.00011 0.00039 0.00760 0.00805 -0.00205
D15 1.02644 0.00005 -0.00055 0.01179 0.01127 1.03771
D16 3.11597 0.00026 -0.00127 0.01287 0.01162 3.12759
D17 -1.07434 0.00036 -0.00199 0.01344 0.01146 -1.06288
D18 -2.07289 -0.00042 0.00166 -0.01552 -0.01388 -2.08677
D19 0.01664 -0.00022 0.00093 -0.01444 -0.01352 0.00312
D20 2.10951 -0.00011 0.00021 -0.01387 -0.01369 2.09582
Item Value Threshold Converged?
Maximum Force 0.029420 0.000450 NO
RMS Force 0.007743 0.000300 NO
Maximum Displacement 0.126911 0.001800 NO
RMS Displacement 0.031370 0.001200 NO
Predicted change in Energy=-7.834292D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.534722 0.443427 -0.072040
2 6 0 0.240239 0.628018 -0.037169
3 6 0 -0.487898 -0.601191 0.011210
4 8 0 1.708674 -0.949935 -0.043458
5 6 0 0.493878 -1.542516 0.008083
6 6 0 -0.330382 2.016796 -0.016208
7 1 0 -0.299910 2.426882 0.997977
8 1 0 0.240062 2.685778 -0.664741
9 1 0 -1.370806 2.004903 -0.349800
10 6 0 -1.964311 -0.847176 0.039489
11 1 0 -2.462319 -0.431381 -0.843200
12 1 0 -2.162808 -1.921485 0.061266
13 1 0 -2.438767 -0.400364 0.919825
14 1 0 0.494302 -2.621967 0.024993
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.308043 0.000000
3 C 2.277971 1.429504 0.000000
4 O 1.404469 2.155523 2.224756 0.000000
5 C 2.243601 2.185772 1.360142 1.352604 0.000000
6 C 2.440742 1.501583 2.622865 3.599998 3.653587
7 H 2.906012 2.144574 3.190341 4.064713 4.167266
8 H 2.656233 2.151330 3.433803 3.970041 4.289007
9 H 3.310204 2.142198 2.775172 4.278797 4.023593
10 C 3.731130 2.653699 1.497032 3.675358 2.554834
11 H 4.163690 3.012613 2.158053 4.278513 3.270842
12 H 4.391163 3.504896 2.133308 3.992900 2.684107
13 H 4.181435 3.024977 2.161435 4.293158 3.276613
14 H 3.238600 3.260493 2.246874 2.067625 1.079584
6 7 8 9 10
6 C 0.000000
7 H 1.094381 0.000000
8 H 1.092492 1.767266 0.000000
9 H 1.092661 1.772396 1.776985 0.000000
10 C 3.297751 3.795838 4.223383 2.939073 0.000000
11 H 3.350021 4.029344 4.129333 2.714834 1.095463
12 H 4.344404 4.822459 5.246689 4.026507 1.092710
13 H 3.341274 3.546003 4.383064 2.921951 1.095327
14 H 4.711679 5.202725 5.358407 5.002701 3.032305
11 12 13 14
11 H 0.000000
12 H 1.768665 0.000000
13 H 1.763455 1.768357 0.000000
14 H 3.780746 2.748131 3.786705 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -0.983864 -1.200519 -0.016055
2 6 0 0.226074 -0.703517 -0.012041
3 6 0 0.231749 0.725885 0.004030
4 8 0 -1.839281 -0.086745 0.001323
5 6 0 -1.091511 1.040278 0.015316
6 6 0 1.421904 -1.611403 0.009969
7 1 0 1.619879 -1.957495 1.029133
8 1 0 1.258577 -2.491537 -0.616312
9 1 0 2.307309 -1.081941 -0.350081
10 6 0 1.380256 1.686036 -0.007998
11 1 0 2.005861 1.559811 -0.898348
12 1 0 1.007426 2.713164 -0.003317
13 1 0 2.029913 1.560892 0.864942
14 1 0 -1.638496 1.971022 0.020132
---------------------------------------------------------------------
Rotational constants (GHZ): 3.5872110 3.2633082 1.7460143
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.7824665858 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.7772175758 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.999328819 A.U. after 12 cycles
Convg = 0.7872D-08 -V/T = 2.0067
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7111379049D-01 E2= -0.4405947630D-01
alpha-beta T2 = 0.3899258595D+00 E2= -0.2431901039D+00
beta-beta T2 = 0.7111379049D-01 E2= -0.4405947630D-01
E2(B2PLYPD) = -0.3313090565D+00 E(B2PLYPD) = -0.32433063787539D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=7.71D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.26D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.73D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.43D-04 Max=9.25D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=2.23D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.37D-05 Max=5.98D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.33D-05 Max=2.63D-04
LinEq1: Iter= 7 NonCon= 1 RMS=6.67D-06 Max=1.08D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.15D-06 Max=6.32D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-06 Max=1.38D-05
LinEq1: Iter= 10 NonCon= 1 RMS=6.07D-07 Max=8.73D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-07 Max=2.05D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.69D-08 Max=5.92D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.08D-08 Max=1.91D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.62D-09 Max=3.79D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-09 Max=1.30D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.84D-10 Max=5.31D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.06D-10 Max=9.10D-10
LinEq1: Iter= 18 NonCon= 0 RMS=2.27D-11 Max=2.90D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.007307696 -0.005873435 -0.000325398
2 6 -0.013053414 0.006350039 0.000152818
3 6 -0.002488723 -0.006470171 0.000415996
4 8 0.003041662 -0.003319562 0.000212109
5 6 0.005894613 0.007312197 -0.001125677
6 6 0.000653478 -0.000676292 -0.000032585
7 1 -0.000929495 0.000143547 0.000099338
8 1 0.000460368 -0.000718601 0.000172853
9 1 0.000006460 0.000214856 -0.000100339
10 6 -0.001108188 0.003294735 0.000450826
11 1 0.000412419 -0.000009858 -0.000136900
12 1 -0.000727326 -0.000028645 -0.000063526
13 1 0.000530963 0.000002607 0.000124422
14 1 -0.000000514 -0.000221417 0.000156061
-------------------------------------------------------------------
Cartesian Forces: Max 0.013053414 RMS 0.003354975
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.011901176 RMS 0.003386160
Search for a local minimum.
Step number 14 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 8 10 11 12 13
14
DE= -1.03D-03 DEPred=-7.83D-04 R= 1.32D+00
SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.8235D-01 5.4541D-01
Trust test= 1.32D+00 RLast= 1.82D-01 DXMaxT set to 5.45D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00787 0.01028 0.01035 0.01405 0.04270
Eigenvalues --- 0.07243 0.07365 0.07440 0.07528 0.08129
Eigenvalues --- 0.15803 0.15971 0.15999 0.16016 0.16067
Eigenvalues --- 0.16157 0.17279 0.21324 0.25939 0.28278
Eigenvalues --- 0.32380 0.34298 0.34302 0.34305 0.34400
Eigenvalues --- 0.34413 0.34459 0.34878 0.36060 0.37937
Eigenvalues --- 0.48440 0.55214 0.76370 0.90209 2.11763
Eigenvalues --- 7.705081000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-5.13803023D-04 EMin= 7.86531576D-03
Quartic linear search produced a step of 0.66077.
Iteration 1 RMS(Cart)= 0.03926704 RMS(Int)= 0.00130823
Iteration 2 RMS(Cart)= 0.00135486 RMS(Int)= 0.00012126
Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00012125
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012125
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.47184 0.01154 0.00128 0.00848 0.00976 2.48160
R2 2.65406 0.00367 0.01175 -0.00193 0.00983 2.66389
R3 2.70137 -0.00462 0.00116 0.00441 0.00557 2.70694
R4 2.83758 -0.00103 -0.00228 -0.00208 -0.00436 2.83322
R5 2.57030 -0.00065 -0.00161 0.00159 -0.00002 2.57027
R6 2.82898 0.00035 -0.00020 0.00023 0.00003 2.82901
R7 2.04012 0.00022 0.00061 0.00071 0.00133 2.04144
R8 2.06808 0.00012 0.00017 0.00064 0.00080 2.06889
R9 2.06451 -0.00030 -0.00050 -0.00078 -0.00128 2.06323
R10 2.06483 0.00002 -0.00014 0.00006 -0.00007 2.06476
R11 2.07012 -0.00008 0.00001 -0.00012 -0.00011 2.07001
R12 2.06492 0.00016 0.00020 0.00024 0.00045 2.06537
R13 2.06987 -0.00013 -0.00007 -0.00039 -0.00046 2.06941
A1 1.83593 0.00690 0.00800 -0.00055 0.00745 1.84338
A2 1.96453 -0.00816 -0.00609 -0.00181 -0.00826 1.95627
A3 2.10246 0.00385 0.00078 -0.00213 -0.00172 2.10074
A4 2.21586 0.00431 0.00729 0.00327 0.01020 2.22606
A5 1.80016 -0.01190 -0.00224 -0.00382 -0.00615 1.79401
A6 2.27088 0.00010 -0.00197 -0.01682 -0.01889 2.25199
A7 2.21205 0.01180 0.00452 0.02071 0.02512 2.23717
A8 2.33539 -0.00001 -0.01182 -0.00071 -0.01253 2.32286
A9 1.92722 0.00088 0.00037 0.00850 0.00888 1.93609
A10 1.93867 -0.00127 -0.00266 -0.00756 -0.01022 1.92845
A11 1.92572 0.00030 -0.00029 -0.00007 -0.00037 1.92535
A12 1.88192 0.00034 0.00195 0.00141 0.00338 1.88531
A13 1.88970 -0.00056 -0.00073 -0.00332 -0.00405 1.88564
A14 1.89929 0.00032 0.00147 0.00108 0.00253 1.90182
A15 1.95062 -0.00065 -0.00027 -0.00310 -0.00338 1.94725
A16 1.91886 0.00128 0.00076 0.00700 0.00776 1.92662
A17 1.95557 -0.00082 -0.00099 -0.00500 -0.00599 1.94958
A18 1.88246 -0.00023 -0.00007 -0.00070 -0.00077 1.88170
A19 1.87115 0.00056 0.00059 0.00171 0.00229 1.87344
A20 1.88215 -0.00013 0.00002 0.00017 0.00020 1.88235
D1 -0.00276 -0.00033 -0.00811 0.00578 -0.00212 -0.00487
D2 3.11274 -0.00024 0.02895 -0.02013 0.00861 3.12135
D3 0.00455 -0.00062 0.01419 -0.01205 0.00193 0.00647
D4 -3.12296 -0.00066 0.00039 -0.01778 -0.01723 -3.14019
D5 -3.10889 -0.00069 -0.02535 0.01602 -0.00950 -3.11839
D6 0.04679 -0.00074 -0.03916 0.01028 -0.02866 0.01813
D7 -1.41310 -0.00038 -0.05700 -0.02428 -0.08135 -1.49444
D8 0.67391 -0.00019 -0.05604 -0.02184 -0.07798 0.59593
D9 2.78172 -0.00043 -0.05614 -0.02553 -0.08175 2.69997
D10 1.69833 -0.00047 -0.01491 -0.05433 -0.06915 1.62918
D11 -2.49785 -0.00029 -0.01394 -0.05190 -0.06578 -2.56363
D12 -0.39004 -0.00052 -0.01405 -0.05558 -0.06955 -0.45959
D13 -3.13021 -0.00007 -0.00769 -0.00425 -0.01213 3.14085
D14 -0.00205 -0.00015 0.00532 0.00082 0.00633 0.00427
D15 1.03771 -0.00025 0.00744 -0.00178 0.00573 1.04344
D16 3.12759 -0.00011 0.00768 0.00002 0.00775 3.13535
D17 -1.06288 0.00006 0.00757 0.00170 0.00931 -1.05357
D18 -2.08677 -0.00011 -0.00917 -0.00847 -0.01768 -2.10445
D19 0.00312 0.00004 -0.00894 -0.00667 -0.01566 -0.01254
D20 2.09582 0.00020 -0.00904 -0.00499 -0.01410 2.08172
Item Value Threshold Converged?
Maximum Force 0.011901 0.000450 NO
RMS Force 0.003386 0.000300 NO
Maximum Displacement 0.154179 0.001800 NO
RMS Displacement 0.039287 0.001200 NO
Predicted change in Energy=-4.514508D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.531379 0.440553 -0.077132
2 6 0 0.231829 0.625353 -0.038028
3 6 0 -0.487217 -0.612819 0.004648
4 8 0 1.716865 -0.956678 -0.054578
5 6 0 0.508274 -1.539573 -0.004391
6 6 0 -0.336203 2.012757 -0.021544
7 1 0 -0.381498 2.404709 0.999693
8 1 0 0.284598 2.687011 -0.614874
9 1 0 -1.349960 2.012454 -0.429118
10 6 0 -1.965594 -0.843203 0.054422
11 1 0 -2.469761 -0.413117 -0.817787
12 1 0 -2.183671 -1.914022 0.072364
13 1 0 -2.415644 -0.393987 0.945973
14 1 0 0.511278 -2.619650 0.016580
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.313206 0.000000
3 C 2.278379 1.432452 0.000000
4 O 1.409669 2.169891 2.231529 0.000000
5 C 2.230007 2.182763 1.360130 1.342750 0.000000
6 C 2.441880 1.499273 2.630046 3.610224 3.651366
7 H 2.945601 2.149219 3.179115 4.100432 4.166202
8 H 2.624920 2.141488 3.445052 3.954970 4.276299
9 H 3.301043 2.139874 2.797238 4.285026 4.031169
10 C 3.727487 2.644593 1.497048 3.685819 2.570682
11 H 4.157697 2.997504 2.155634 4.290196 3.286214
12 H 4.400906 3.506459 2.139082 4.018309 2.718947
13 H 4.161994 3.002737 2.157038 4.288981 3.280984
14 H 3.227108 3.257471 2.241540 2.055232 1.080285
6 7 8 9 10
6 C 0.000000
7 H 1.094807 0.000000
8 H 1.091812 1.769238 0.000000
9 H 1.092621 1.770109 1.778008 0.000000
10 C 3.288950 3.735215 4.239544 2.961013 0.000000
11 H 3.327301 3.950217 4.151922 2.699706 1.095402
12 H 4.340685 4.770661 5.266323 4.045216 1.092947
13 H 3.324543 3.460251 4.384074 2.969431 1.095082
14 H 4.709444 5.196898 5.348903 5.011910 3.048292
11 12 13 14
11 H 0.000000
12 H 1.768313 0.000000
13 H 1.764694 1.768477 0.000000
14 H 3.801519 2.786355 3.792653 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -0.975183 -1.202670 -0.009016
2 6 0 0.236979 -0.697523 -0.008673
3 6 0 0.223553 0.734856 -0.003338
4 8 0 -1.847707 -0.095543 0.002813
5 6 0 -1.105557 1.023458 0.008000
6 6 0 1.434103 -1.600013 0.006350
7 1 0 1.694684 -1.887031 1.030226
8 1 0 1.232393 -2.511950 -0.559103
9 1 0 2.296700 -1.093274 -0.432925
10 6 0 1.377604 1.688438 -0.002883
11 1 0 2.012240 1.553002 -0.885380
12 1 0 1.018546 2.720721 -0.004507
13 1 0 2.012589 1.555280 0.879312
14 1 0 -1.659300 1.950991 0.016257
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6067559 3.2406784 1.7440389
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.6757339739 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.6705030300 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.999821622 A.U. after 12 cycles
Convg = 0.6709D-08 -V/T = 2.0067
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7115973144D-01 E2= -0.4406575039D-01
alpha-beta T2 = 0.3901691544D+00 E2= -0.2432358105D+00
beta-beta T2 = 0.7115973144D-01 E2= -0.4406575039D-01
E2(B2PLYPD) = -0.3313673113D+00 E(B2PLYPD) = -0.32433118893293D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=7.67D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.28D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.73D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.41D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=2.16D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.33D-05 Max=6.09D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=2.50D-04
LinEq1: Iter= 7 NonCon= 1 RMS=6.37D-06 Max=9.20D-05
LinEq1: Iter= 8 NonCon= 1 RMS=3.03D-06 Max=6.15D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-06 Max=1.47D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.95D-07 Max=8.50D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-07 Max=2.05D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.76D-08 Max=6.59D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.05D-08 Max=1.88D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.67D-09 Max=3.93D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.49D-09 Max=1.31D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.88D-10 Max=5.44D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.07D-10 Max=9.40D-10
LinEq1: Iter= 18 NonCon= 0 RMS=2.38D-11 Max=2.84D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.006094849 -0.002280119 -0.000509394
2 6 -0.005651967 -0.000438603 -0.000029819
3 6 -0.000578373 -0.001049926 0.001314855
4 8 0.002284043 0.005466317 -0.000080227
5 6 -0.001654795 -0.002565847 -0.000211925
6 6 0.000293751 -0.000489654 -0.000141471
7 1 -0.000466960 -0.000365232 0.000024353
8 1 0.000262874 0.000054186 0.000239347
9 1 -0.000092588 0.000274674 -0.000380945
10 6 -0.000217557 0.001546143 -0.000110188
11 1 0.000217278 0.000037228 -0.000041749
12 1 -0.000332269 0.000013707 -0.000040384
13 1 0.000285572 0.000017252 0.000084457
14 1 -0.000443858 -0.000220128 -0.000116909
-------------------------------------------------------------------
Cartesian Forces: Max 0.006094849 RMS 0.001734779
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.012520278 RMS 0.003143194
Search for a local minimum.
Step number 15 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 12 13 14 15
DE= -5.51D-04 DEPred=-4.51D-04 R= 1.22D+00
SS= 1.41D+00 RLast= 1.94D-01 DXNew= 9.1726D-01 5.8273D-01
Trust test= 1.22D+00 RLast= 1.94D-01 DXMaxT set to 5.83D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00600 0.01032 0.01061 0.01409 0.04274
Eigenvalues --- 0.07273 0.07336 0.07481 0.07489 0.08107
Eigenvalues --- 0.15228 0.15969 0.16004 0.16034 0.16047
Eigenvalues --- 0.16212 0.17210 0.19184 0.25518 0.26916
Eigenvalues --- 0.32286 0.34297 0.34303 0.34311 0.34401
Eigenvalues --- 0.34421 0.34459 0.34860 0.35954 0.37947
Eigenvalues --- 0.48910 0.58270 0.73518 0.88524 2.27692
Eigenvalues --- 9.433731000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.39433891D-04 EMin= 5.99561139D-03
Quartic linear search produced a step of 0.28090.
Iteration 1 RMS(Cart)= 0.02709314 RMS(Int)= 0.00053039
Iteration 2 RMS(Cart)= 0.00055945 RMS(Int)= 0.00001432
Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001431
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48160 0.00786 0.00274 0.00466 0.00740 2.48900
R2 2.66389 -0.00512 0.00276 -0.00422 -0.00146 2.66243
R3 2.70694 0.00331 0.00157 -0.00329 -0.00172 2.70522
R4 2.83322 -0.00049 -0.00123 -0.00109 -0.00232 2.83090
R5 2.57027 0.00036 -0.00001 0.00040 0.00039 2.57067
R6 2.82901 -0.00021 0.00001 -0.00085 -0.00084 2.82817
R7 2.04144 0.00022 0.00037 0.00016 0.00053 2.04197
R8 2.06889 -0.00009 0.00023 -0.00028 -0.00005 2.06883
R9 2.06323 0.00005 -0.00036 0.00036 0.00000 2.06323
R10 2.06476 0.00023 -0.00002 0.00053 0.00051 2.06526
R11 2.07001 -0.00005 -0.00003 -0.00020 -0.00023 2.06978
R12 2.06537 0.00005 0.00013 0.00009 0.00021 2.06558
R13 2.06941 -0.00004 -0.00013 -0.00017 -0.00030 2.06910
A1 1.84338 0.00794 0.00209 0.00083 0.00292 1.84630
A2 1.95627 0.01252 -0.00232 -0.00017 -0.00252 1.95375
A3 2.10074 -0.00617 -0.00048 -0.00024 -0.00074 2.09999
A4 2.22606 -0.00635 0.00286 0.00054 0.00338 2.22944
A5 1.79401 0.00841 -0.00173 0.00238 0.00064 1.79465
A6 2.25199 -0.00704 -0.00531 -0.01260 -0.01793 2.23406
A7 2.23717 -0.00137 0.00706 0.01026 0.01730 2.25448
A8 2.32286 -0.00090 -0.00352 -0.00098 -0.00450 2.31836
A9 1.93609 -0.00025 0.00249 -0.00197 0.00053 1.93663
A10 1.92845 -0.00009 -0.00287 0.00066 -0.00221 1.92623
A11 1.92535 0.00035 -0.00010 0.00214 0.00203 1.92738
A12 1.88531 0.00018 0.00095 0.00051 0.00146 1.88677
A13 1.88564 -0.00011 -0.00114 -0.00085 -0.00199 1.88365
A14 1.90182 -0.00008 0.00071 -0.00054 0.00017 1.90199
A15 1.94725 -0.00034 -0.00095 -0.00206 -0.00302 1.94423
A16 1.92662 0.00062 0.00218 0.00423 0.00642 1.93304
A17 1.94958 -0.00046 -0.00168 -0.00350 -0.00519 1.94439
A18 1.88170 -0.00008 -0.00022 0.00009 -0.00012 1.88157
A19 1.87344 0.00028 0.00064 0.00102 0.00164 1.87508
A20 1.88235 -0.00003 0.00006 0.00031 0.00038 1.88273
D1 -0.00487 -0.00009 -0.00059 -0.00031 -0.00088 -0.00575
D2 3.12135 -0.00018 0.00242 0.00801 0.01040 3.13175
D3 0.00647 -0.00046 0.00054 -0.00023 0.00029 0.00676
D4 -3.14019 -0.00025 -0.00484 0.00819 0.00338 -3.13681
D5 -3.11839 -0.00039 -0.00267 -0.00928 -0.01197 -3.13036
D6 0.01813 -0.00018 -0.00805 -0.00086 -0.00888 0.00925
D7 -1.49444 -0.00047 -0.02285 -0.03706 -0.05992 -1.55436
D8 0.59593 -0.00048 -0.02190 -0.03727 -0.05919 0.53674
D9 2.69997 -0.00040 -0.02296 -0.03613 -0.05910 2.64088
D10 1.62918 -0.00040 -0.01942 -0.02734 -0.04675 1.58243
D11 -2.56363 -0.00040 -0.01848 -0.02755 -0.04602 -2.60965
D12 -0.45959 -0.00032 -0.01954 -0.02640 -0.04593 -0.50552
D13 3.14085 0.00019 -0.00341 0.00638 0.00295 -3.13938
D14 0.00427 0.00001 0.00178 -0.00185 -0.00005 0.00423
D15 1.04344 -0.00027 0.00161 -0.00971 -0.00808 1.03535
D16 3.13535 -0.00017 0.00218 -0.00812 -0.00593 3.12942
D17 -1.05357 -0.00009 0.00262 -0.00718 -0.00457 -1.05814
D18 -2.10445 0.00001 -0.00497 0.00069 -0.00428 -2.10873
D19 -0.01254 0.00011 -0.00440 0.00228 -0.00213 -0.01467
D20 2.08172 0.00019 -0.00396 0.00321 -0.00077 2.08096
Item Value Threshold Converged?
Maximum Force 0.012520 0.000450 NO
RMS Force 0.003143 0.000300 NO
Maximum Displacement 0.108136 0.001800 NO
RMS Displacement 0.027113 0.001200 NO
Predicted change in Energy=-1.513579D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.531386 0.439462 -0.083939
2 6 0 0.227620 0.620094 -0.035233
3 6 0 -0.483149 -0.621725 0.009477
4 8 0 1.725983 -0.955802 -0.064867
5 6 0 0.517424 -1.543167 -0.008322
6 6 0 -0.344238 2.004668 -0.026254
7 1 0 -0.438721 2.382735 0.996819
8 1 0 0.302806 2.686604 -0.581552
9 1 0 -1.338523 2.009716 -0.479885
10 6 0 -1.963493 -0.834663 0.064802
11 1 0 -2.463754 -0.390511 -0.802437
12 1 0 -2.201160 -1.901495 0.077673
13 1 0 -2.398997 -0.382528 0.961888
14 1 0 0.521493 -2.623601 0.008057
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317121 0.000000
3 C 2.278858 1.431540 0.000000
4 O 1.408898 2.174723 2.235486 0.000000
5 C 2.228151 2.182753 1.360337 1.344920 0.000000
6 C 2.443596 1.498048 2.630307 3.612712 3.651016
7 H 2.970803 2.148498 3.162847 4.118125 4.163800
8 H 2.608960 2.138826 3.451388 3.944555 4.273829
9 H 3.295277 2.140459 2.809915 4.284592 4.036074
10 C 3.722862 2.631977 1.496604 3.693741 2.581138
11 H 4.143216 2.975470 2.153013 4.291557 3.293427
12 H 4.408865 3.502875 2.143367 4.041918 2.743445
13 H 4.149377 2.983054 2.152853 4.289327 3.285407
14 H 3.226562 3.257269 2.239825 2.058560 1.080566
6 7 8 9 10
6 C 0.000000
7 H 1.094779 0.000000
8 H 1.091813 1.770156 0.000000
9 H 1.092890 1.769022 1.778334 0.000000
10 C 3.269875 3.680386 4.237122 2.962729 0.000000
11 H 3.291154 3.876722 4.143824 2.670445 1.095279
12 H 4.326323 4.722885 5.268308 4.043833 1.093060
13 H 3.301085 3.389775 4.370527 2.987665 1.094922
14 H 4.708667 5.192597 5.347312 5.016511 3.062463
11 12 13 14
11 H 0.000000
12 H 1.768226 0.000000
13 H 1.765531 1.768682 0.000000
14 H 3.815141 2.817645 3.802824 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -0.983098 -1.194941 -0.006483
2 6 0 0.234740 -0.693277 -0.003133
3 6 0 0.223575 0.738217 -0.000825
4 8 0 -1.853870 -0.087381 0.001309
5 6 0 -1.105122 1.029832 0.005855
6 6 0 1.426524 -1.600888 0.003160
7 1 0 1.724188 -1.849323 1.026985
8 1 0 1.197762 -2.532023 -0.519058
9 1 0 2.276138 -1.118335 -0.486437
10 6 0 1.395654 1.668837 -0.002507
11 1 0 2.029758 1.511203 -0.881540
12 1 0 1.063451 2.710145 -0.012398
13 1 0 2.021918 1.524320 0.883925
14 1 0 -1.652791 1.961323 0.008134
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6339363 3.2216500 1.7447835
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.6363723027 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.6311269887 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.999831353 A.U. after 11 cycles
Convg = 0.7670D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7127585666D-01 E2= -0.4409603413D-01
alpha-beta T2 = 0.3908031947D+00 E2= -0.2433830178D+00
beta-beta T2 = 0.7127585666D-01 E2= -0.4409603413D-01
E2(B2PLYPD) = -0.3315750860D+00 E(B2PLYPD) = -0.32433140643913D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.74D-03 Max=7.66D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.30D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.45D-04 Max=1.75D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.53D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-04 Max=2.07D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.34D-05 Max=6.12D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=2.06D-04
LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-06 Max=6.97D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.70D-06 Max=6.50D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-06 Max=1.27D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.97D-07 Max=8.86D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-07 Max=2.03D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.80D-08 Max=6.69D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.05D-08 Max=1.86D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.63D-09 Max=3.95D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.48D-09 Max=1.29D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.85D-10 Max=5.41D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.03D-10 Max=9.05D-10
LinEq1: Iter= 18 NonCon= 0 RMS=2.12D-11 Max=2.71D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.003430061 -0.000355165 -0.000407590
2 6 -0.000129598 -0.001943558 -0.000999744
3 6 -0.000161891 0.000533315 0.001077865
4 8 -0.001235871 0.005546080 0.000173559
5 6 -0.001855625 -0.003776198 -0.000163379
6 6 0.000201909 -0.000193318 0.000177382
7 1 -0.000444008 -0.000230962 0.000110318
8 1 0.000210609 0.000051928 0.000358982
9 1 0.000010826 0.000121113 -0.000414213
10 6 0.000037297 0.000178763 0.000113641
11 1 0.000122453 0.000084977 -0.000003008
12 1 -0.000090746 0.000030965 -0.000013682
13 1 -0.000035845 0.000000146 0.000033124
14 1 -0.000059573 -0.000048083 -0.000043256
-------------------------------------------------------------------
Cartesian Forces: Max 0.005546080 RMS 0.001283526
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.008312303 RMS 0.002131683
Search for a local minimum.
Step number 16 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 13 14 15 16
DE= -2.18D-04 DEPred=-1.51D-04 R= 1.44D+00
SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.8003D-01 4.0612D-01
Trust test= 1.44D+00 RLast= 1.35D-01 DXMaxT set to 5.83D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00321 0.01033 0.01070 0.01493 0.04276
Eigenvalues --- 0.07295 0.07313 0.07479 0.07487 0.08084
Eigenvalues --- 0.14568 0.15993 0.16004 0.16045 0.16071
Eigenvalues --- 0.16234 0.16991 0.20686 0.24992 0.26482
Eigenvalues --- 0.32898 0.34297 0.34305 0.34319 0.34402
Eigenvalues --- 0.34414 0.34458 0.34848 0.36546 0.37980
Eigenvalues --- 0.48893 0.60216 0.69971 0.86222 3.01274
Eigenvalues --- 8.589371000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.83029542D-04 EMin= 3.20648817D-03
Quartic linear search produced a step of 0.84727.
Iteration 1 RMS(Cart)= 0.04778885 RMS(Int)= 0.00192235
Iteration 2 RMS(Cart)= 0.00199682 RMS(Int)= 0.00000901
Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000872
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48900 0.00147 0.00627 0.00208 0.00835 2.49734
R2 2.66243 -0.00566 -0.00124 -0.00294 -0.00418 2.65825
R3 2.70522 0.00365 -0.00146 -0.00029 -0.00175 2.70347
R4 2.83090 -0.00022 -0.00196 -0.00127 -0.00323 2.82766
R5 2.57067 0.00119 0.00033 0.00049 0.00083 2.57149
R6 2.82817 -0.00007 -0.00071 -0.00009 -0.00080 2.82737
R7 2.04197 0.00005 0.00045 -0.00019 0.00026 2.04224
R8 2.06883 0.00006 -0.00005 0.00050 0.00045 2.06928
R9 2.06323 -0.00003 0.00000 -0.00031 -0.00030 2.06292
R10 2.06526 0.00016 0.00043 0.00041 0.00084 2.06610
R11 2.06978 -0.00002 -0.00020 -0.00008 -0.00028 2.06949
R12 2.06558 -0.00001 0.00018 -0.00002 0.00016 2.06574
R13 2.06910 0.00004 -0.00026 0.00013 -0.00012 2.06898
A1 1.84630 -0.00124 0.00248 -0.00330 -0.00082 1.84548
A2 1.95375 0.00831 -0.00214 0.00144 -0.00071 1.95304
A3 2.09999 -0.00400 -0.00063 -0.00063 -0.00128 2.09872
A4 2.22944 -0.00431 0.00286 -0.00086 0.00198 2.23142
A5 1.79465 0.00748 0.00054 -0.00147 -0.00093 1.79371
A6 2.23406 -0.00431 -0.01519 -0.00466 -0.01985 2.21420
A7 2.25448 -0.00317 0.01466 0.00613 0.02078 2.27526
A8 2.31836 -0.00012 -0.00381 0.00309 -0.00072 2.31764
A9 1.93663 -0.00012 0.00045 0.00051 0.00096 1.93759
A10 1.92623 -0.00001 -0.00188 -0.00123 -0.00310 1.92313
A11 1.92738 0.00009 0.00172 0.00024 0.00196 1.92934
A12 1.88677 0.00007 0.00124 0.00105 0.00229 1.88906
A13 1.88365 -0.00003 -0.00169 -0.00096 -0.00265 1.88100
A14 1.90199 -0.00001 0.00014 0.00042 0.00056 1.90255
A15 1.94423 -0.00024 -0.00256 -0.00235 -0.00492 1.93931
A16 1.93304 0.00018 0.00544 0.00209 0.00754 1.94058
A17 1.94439 0.00004 -0.00440 0.00003 -0.00437 1.94001
A18 1.88157 0.00003 -0.00010 0.00030 0.00021 1.88178
A19 1.87508 0.00004 0.00139 -0.00003 0.00134 1.87642
A20 1.88273 -0.00006 0.00032 -0.00005 0.00028 1.88301
D1 -0.00575 -0.00018 -0.00075 0.00359 0.00286 -0.00290
D2 3.13175 -0.00041 0.00881 -0.00713 0.00167 3.13341
D3 0.00676 -0.00046 0.00024 -0.00454 -0.00430 0.00246
D4 -3.13681 -0.00034 0.00286 -0.00935 -0.00649 3.13988
D5 -3.13036 -0.00021 -0.01014 0.00715 -0.00299 -3.13335
D6 0.00925 -0.00009 -0.00752 0.00234 -0.00518 0.00407
D7 -1.55436 -0.00033 -0.05076 -0.04982 -0.10059 -1.65495
D8 0.53674 -0.00032 -0.05015 -0.04898 -0.09913 0.43761
D9 2.64088 -0.00027 -0.05007 -0.04910 -0.09917 2.54170
D10 1.58243 -0.00057 -0.03961 -0.06239 -0.10199 1.48044
D11 -2.60965 -0.00055 -0.03900 -0.06154 -0.10053 -2.71019
D12 -0.50552 -0.00051 -0.03892 -0.06167 -0.10058 -0.60610
D13 -3.13938 0.00010 0.00250 -0.00326 -0.00076 -3.14014
D14 0.00423 -0.00003 -0.00004 0.00164 0.00160 0.00583
D15 1.03535 -0.00014 -0.00685 -0.00104 -0.00788 1.02748
D16 3.12942 -0.00013 -0.00502 -0.00081 -0.00583 3.12358
D17 -1.05814 -0.00006 -0.00387 0.00056 -0.00333 -1.06147
D18 -2.10873 0.00002 -0.00363 -0.00711 -0.01072 -2.11945
D19 -0.01467 0.00003 -0.00180 -0.00687 -0.00868 -0.02334
D20 2.08096 0.00011 -0.00065 -0.00550 -0.00617 2.07479
Item Value Threshold Converged?
Maximum Force 0.008312 0.000450 NO
RMS Force 0.002132 0.000300 NO
Maximum Displacement 0.187471 0.001800 NO
RMS Displacement 0.047818 0.001200 NO
Predicted change in Energy=-1.555575D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.532008 0.438513 -0.100377
2 6 0 0.223287 0.613106 -0.043565
3 6 0 -0.479319 -0.631925 0.010234
4 8 0 1.732393 -0.953699 -0.081386
5 6 0 0.527516 -1.546948 -0.016619
6 6 0 -0.353250 1.993882 -0.034392
7 1 0 -0.537927 2.335532 0.989440
8 1 0 0.337439 2.693674 -0.508676
9 1 0 -1.305952 2.015419 -0.570375
10 6 0 -1.961339 -0.823808 0.083396
11 1 0 -2.461427 -0.365155 -0.776171
12 1 0 -2.222184 -1.885312 0.094917
13 1 0 -2.374845 -0.366050 0.987929
14 1 0 0.538273 -2.627442 0.001872
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.321538 0.000000
3 C 2.281120 1.430612 0.000000
4 O 1.406687 2.175709 2.236874 0.000000
5 C 2.226673 2.181540 1.360774 1.344570 0.000000
6 C 2.444939 1.496336 2.629210 3.611142 3.648773
7 H 3.011812 2.147859 3.125393 4.137639 4.149816
8 H 2.584465 2.134976 3.463520 3.928334 4.273304
9 H 3.280480 2.140696 2.833524 4.276250 4.044590
10 C 3.718965 2.617906 1.496180 3.699687 2.593710
11 H 4.129178 2.949813 2.149035 4.291532 3.302626
12 H 4.419532 3.498799 2.148424 4.066653 2.772685
13 H 4.134639 2.961928 2.149325 4.284644 3.290492
14 H 3.224600 3.256138 2.240012 2.057735 1.080706
6 7 8 9 10
6 C 0.000000
7 H 1.095017 0.000000
8 H 1.091653 1.771689 0.000000
9 H 1.093335 1.767868 1.778924 0.000000
10 C 3.246414 3.581682 4.243538 2.986329 0.000000
11 H 3.249570 3.756454 4.154713 2.654168 1.095129
12 H 4.307875 4.631676 5.280446 4.061748 1.093144
13 H 3.271280 3.266928 4.354105 3.040106 1.094856
14 H 4.706672 5.173452 5.349325 5.028398 3.083472
11 12 13 14
11 H 0.000000
12 H 1.768307 0.000000
13 H 1.766224 1.768879 0.000000
14 H 3.836861 2.859989 3.817389 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -0.997246 -1.183594 -0.003184
2 6 0 0.228279 -0.689071 -0.003601
3 6 0 0.226425 0.741539 -0.002294
4 8 0 -1.857726 -0.070801 0.002362
5 6 0 -1.101060 1.040651 0.002183
6 6 0 1.410974 -1.605710 0.001553
7 1 0 1.772700 -1.774303 1.021256
8 1 0 1.140767 -2.571730 -0.429142
9 1 0 2.232627 -1.175121 -0.577120
10 6 0 1.422288 1.640684 -0.000274
11 1 0 2.055876 1.456427 -0.874302
12 1 0 1.125649 2.692661 -0.017964
13 1 0 2.036402 1.479385 0.891665
14 1 0 -1.642929 1.975692 0.003599
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6682085 3.2033252 1.7472059
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.7205108085 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.7152534872 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -323.999939099 A.U. after 12 cycles
Convg = 0.4329D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7134252596D-01 E2= -0.4411845573D-01
alpha-beta T2 = 0.3910912072D+00 E2= -0.2434503966D+00
beta-beta T2 = 0.7134252596D-01 E2= -0.4411845573D-01
E2(B2PLYPD) = -0.3316873081D+00 E(B2PLYPD) = -0.32433162640705D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=7.61D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.32D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.46D-04 Max=1.77D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.89D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.31D-05 Max=6.26D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-05 Max=1.28D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-06 Max=6.92D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=2.74D-05
LinEq1: Iter= 9 NonCon= 1 RMS=4.86D-07 Max=3.78D-06
LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-07 Max=6.77D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-07 Max=1.17D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.58D-08 Max=9.69D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.86D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.62D-09 Max=4.10D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.48D-09 Max=1.23D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.81D-10 Max=5.14D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.02D-10 Max=9.32D-10
LinEq1: Iter= 18 NonCon= 0 RMS=2.12D-11 Max=2.72D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000655982 0.001277222 -0.000538196
2 6 0.005245587 -0.002549699 -0.000781768
3 6 0.000421465 0.002323670 0.000813505
4 8 -0.001525263 0.005172272 0.000000719
5 6 -0.003378057 -0.005255817 0.000407548
6 6 -0.000050354 0.000135797 0.000194416
7 1 -0.000362623 -0.000243178 0.000076625
8 1 0.000133751 0.000147410 0.000388995
9 1 0.000114839 0.000100897 -0.000432852
10 6 0.000250870 -0.001237960 -0.000097890
11 1 -0.000139199 0.000079925 0.000057793
12 1 0.000188716 0.000024027 -0.000005385
13 1 -0.000201180 0.000012347 -0.000019397
14 1 -0.000042571 0.000013087 -0.000064112
-------------------------------------------------------------------
Cartesian Forces: Max 0.005255817 RMS 0.001646589
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.009398067 RMS 0.002494817
Search for a local minimum.
Step number 17 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 14 15 16 17
DE= -2.20D-04 DEPred=-1.56D-04 R= 1.41D+00
SS= 1.41D+00 RLast= 2.49D-01 DXNew= 9.8003D-01 7.4650D-01
Trust test= 1.41D+00 RLast= 2.49D-01 DXMaxT set to 7.46D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00164 0.01033 0.01079 0.01504 0.04278
Eigenvalues --- 0.07282 0.07365 0.07471 0.07499 0.08108
Eigenvalues --- 0.15325 0.16004 0.16036 0.16068 0.16084
Eigenvalues --- 0.16207 0.16904 0.22692 0.25495 0.28271
Eigenvalues --- 0.33240 0.34297 0.34305 0.34324 0.34402
Eigenvalues --- 0.34416 0.34463 0.34893 0.37206 0.38057
Eigenvalues --- 0.49225 0.59043 0.73333 0.86505 3.22318
Eigenvalues --- 8.253741000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.68940728D-04 EMin= 1.63821244D-03
Quartic linear search produced a step of 0.70578.
Iteration 1 RMS(Cart)= 0.05635298 RMS(Int)= 0.00285461
Iteration 2 RMS(Cart)= 0.00295983 RMS(Int)= 0.00000810
Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000636
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49734 -0.00299 0.00589 -0.00040 0.00549 2.50284
R2 2.65825 -0.00534 -0.00295 -0.00257 -0.00552 2.65273
R3 2.70347 0.00498 -0.00124 -0.00043 -0.00167 2.70180
R4 2.82766 0.00020 -0.00228 -0.00031 -0.00259 2.82507
R5 2.57149 0.00099 0.00058 -0.00026 0.00033 2.57182
R6 2.82737 0.00004 -0.00057 0.00010 -0.00047 2.82690
R7 2.04224 -0.00002 0.00019 -0.00014 0.00005 2.04228
R8 2.06928 0.00006 0.00032 0.00011 0.00043 2.06971
R9 2.06292 0.00001 -0.00021 0.00001 -0.00020 2.06272
R10 2.06610 0.00011 0.00059 0.00052 0.00111 2.06721
R11 2.06949 0.00005 -0.00020 0.00008 -0.00012 2.06938
R12 2.06574 -0.00007 0.00011 -0.00009 0.00002 2.06576
R13 2.06898 0.00006 -0.00009 0.00006 -0.00003 2.06895
A1 1.84548 -0.00206 -0.00058 0.00000 -0.00058 1.84490
A2 1.95304 0.00899 -0.00050 0.00011 -0.00039 1.95265
A3 2.09872 -0.00424 -0.00090 0.00070 -0.00020 2.09851
A4 2.23142 -0.00475 0.00140 -0.00080 0.00060 2.23202
A5 1.79371 0.00940 -0.00066 0.00143 0.00077 1.79449
A6 2.21420 -0.00281 -0.01401 -0.00034 -0.01436 2.19984
A7 2.27526 -0.00659 0.01467 -0.00107 0.01360 2.28885
A8 2.31764 -0.00008 -0.00051 0.00012 -0.00038 2.31725
A9 1.93759 -0.00020 0.00068 -0.00116 -0.00048 1.93710
A10 1.92313 0.00017 -0.00219 -0.00009 -0.00228 1.92085
A11 1.92934 0.00002 0.00138 0.00130 0.00268 1.93202
A12 1.88906 0.00001 0.00162 0.00089 0.00250 1.89157
A13 1.88100 0.00006 -0.00187 -0.00072 -0.00259 1.87841
A14 1.90255 -0.00005 0.00040 -0.00022 0.00018 1.90273
A15 1.93931 0.00018 -0.00347 0.00031 -0.00317 1.93615
A16 1.94058 -0.00033 0.00532 0.00027 0.00560 1.94618
A17 1.94001 0.00028 -0.00309 -0.00026 -0.00336 1.93666
A18 1.88178 0.00007 0.00015 0.00019 0.00034 1.88212
A19 1.87642 -0.00021 0.00094 -0.00055 0.00037 1.87679
A20 1.88301 0.00001 0.00020 0.00002 0.00023 1.88324
D1 -0.00290 0.00001 0.00202 0.00008 0.00209 -0.00080
D2 3.13341 -0.00010 0.00118 0.00246 0.00364 3.13705
D3 0.00246 0.00002 -0.00304 -0.00035 -0.00338 -0.00092
D4 3.13988 0.00004 -0.00458 0.00529 0.00070 3.14059
D5 -3.13335 0.00014 -0.00211 -0.00296 -0.00506 -3.13842
D6 0.00407 0.00016 -0.00365 0.00268 -0.00098 0.00309
D7 -1.65495 -0.00039 -0.07099 -0.05682 -0.12782 -1.78276
D8 0.43761 -0.00040 -0.06996 -0.05653 -0.12649 0.31113
D9 2.54170 -0.00034 -0.06999 -0.05601 -0.12601 2.41569
D10 1.48044 -0.00047 -0.07198 -0.05402 -0.12601 1.35443
D11 -2.71019 -0.00048 -0.07095 -0.05372 -0.12468 -2.83486
D12 -0.60610 -0.00043 -0.07099 -0.05321 -0.12420 -0.73030
D13 -3.14014 0.00007 -0.00054 0.00444 0.00391 -3.13623
D14 0.00583 0.00003 0.00113 -0.00149 -0.00037 0.00546
D15 1.02748 -0.00003 -0.00556 -0.00708 -0.01263 1.01485
D16 3.12358 -0.00005 -0.00412 -0.00646 -0.01058 3.11301
D17 -1.06147 -0.00007 -0.00235 -0.00642 -0.00879 -1.07026
D18 -2.11945 0.00004 -0.00756 0.00014 -0.00741 -2.12686
D19 -0.02334 0.00001 -0.00612 0.00077 -0.00536 -0.02870
D20 2.07479 -0.00001 -0.00435 0.00080 -0.00357 2.07122
Item Value Threshold Converged?
Maximum Force 0.009398 0.000450 NO
RMS Force 0.002495 0.000300 NO
Maximum Displacement 0.218498 0.001800 NO
RMS Displacement 0.056371 0.001200 NO
Predicted change in Energy=-1.506072D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.532148 0.437786 -0.124112
2 6 0 0.220661 0.608048 -0.052240
3 6 0 -0.475547 -0.638884 0.015470
4 8 0 1.736698 -0.950854 -0.104133
5 6 0 0.533928 -1.550800 -0.023812
6 6 0 -0.360324 1.985476 -0.044337
7 1 0 -0.653551 2.281742 0.968481
8 1 0 0.373939 2.703591 -0.413987
9 1 0 -1.253183 2.032099 -0.674651
10 6 0 -1.958273 -0.815302 0.106100
11 1 0 -2.461070 -0.344297 -0.745088
12 1 0 -2.236227 -1.872483 0.116096
13 1 0 -2.352473 -0.355048 1.017941
14 1 0 0.547948 -2.631284 -0.005501
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.324444 0.000000
3 C 2.282441 1.429730 0.000000
4 O 1.403767 2.175141 2.237333 0.000000
5 C 2.227325 2.181644 1.360946 1.346493 0.000000
6 C 2.446049 1.494963 2.627569 3.608755 3.647651
7 H 3.061244 2.146479 3.077331 4.160946 4.133175
8 H 2.561123 2.132055 3.475370 3.912556 4.275241
9 H 3.256224 2.141853 2.866205 4.261794 4.056418
10 C 3.715678 2.607441 1.495932 3.703429 2.601711
11 H 4.116194 2.928939 2.146517 4.289522 3.308459
12 H 4.426701 3.495378 2.152181 4.084364 2.792277
13 H 4.125912 2.948535 2.146709 4.281981 3.293385
14 H 3.225199 3.256159 2.240009 2.060753 1.080730
6 7 8 9 10
6 C 0.000000
7 H 1.095243 0.000000
8 H 1.091546 1.773390 0.000000
9 H 1.093923 1.766851 1.779431 0.000000
10 C 3.228069 3.469536 4.253506 3.035526 0.000000
11 H 3.214348 3.619327 4.175707 2.666685 1.095068
12 H 4.292854 4.526478 5.294753 4.103341 1.093155
13 H 3.251945 3.137107 4.340393 3.125984 1.094843
14 H 4.705416 5.150734 5.353320 5.043707 3.096996
11 12 13 14
11 H 0.000000
12 H 1.768486 0.000000
13 H 1.766403 1.769024 0.000000
14 H 3.851167 2.888285 3.826372 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.005713 -1.177002 -0.001385
2 6 0 0.224280 -0.685811 -0.002289
3 6 0 0.227013 0.743915 -0.000508
4 8 0 -1.859766 -0.062937 0.002142
5 6 0 -1.099447 1.048349 0.000291
6 6 0 1.402405 -1.606099 -0.000062
7 1 0 1.843832 -1.675822 0.999857
8 1 0 1.096569 -2.606485 -0.311773
9 1 0 2.178330 -1.242468 -0.680047
10 6 0 1.438285 1.621771 0.000310
11 1 0 2.071638 1.415384 -0.868852
12 1 0 1.166214 2.680165 -0.027377
13 1 0 2.043563 1.453228 0.896923
14 1 0 -1.637245 1.985761 -0.002626
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6940041 3.1911389 1.7493704
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.7909946957 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.7857322895 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -324.000063332 A.U. after 11 cycles
Convg = 0.9153D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7138997193D-01 E2= -0.4413472107D-01
alpha-beta T2 = 0.3913153023D+00 E2= -0.2435024536D+00
beta-beta T2 = 0.7138997193D-01 E2= -0.4413472107D-01
E2(B2PLYPD) = -0.3317718958D+00 E(B2PLYPD) = -0.32433183522786D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.57D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.35D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.46D-04 Max=1.78D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.78D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.75D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.30D-05 Max=6.36D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-05 Max=1.10D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.95D-06 Max=1.08D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.29D-06 Max=2.38D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-06 Max=3.60D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.60D-07 Max=7.59D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.56D-07 Max=2.42D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.67D-08 Max=6.86D-07
LinEq1: Iter= 13 NonCon= 1 RMS=2.00D-08 Max=1.60D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.58D-09 Max=4.36D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-09 Max=9.85D-09
LinEq1: Iter= 16 NonCon= 1 RMS=4.76D-10 Max=4.01D-09
LinEq1: Iter= 17 NonCon= 1 RMS=1.00D-10 Max=8.13D-10
LinEq1: Iter= 18 NonCon= 0 RMS=2.00D-11 Max=2.67D-10
Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.003679173 0.002452779 -0.000368533
2 6 0.008676295 -0.002557511 -0.000801651
3 6 0.000430370 0.003203587 0.000181265
4 8 -0.002270590 0.003264910 -0.000036154
5 6 -0.003312721 -0.004780174 0.000600903
6 6 -0.000227288 0.000385975 0.000401669
7 1 -0.000276299 -0.000193118 0.000005671
8 1 0.000056557 0.000144269 0.000309119
9 1 0.000250659 0.000017261 -0.000373780
10 6 0.000316293 -0.002103042 -0.000035475
11 1 -0.000238381 0.000061677 0.000094478
12 1 0.000381624 -0.000008560 0.000011195
13 1 -0.000361781 0.000018577 -0.000028270
14 1 0.000254435 0.000093369 0.000039563
-------------------------------------------------------------------
Cartesian Forces: Max 0.008676295 RMS 0.002002244
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006912456 RMS 0.002115682
Search for a local minimum.
Step number 18 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 16 17 18
DE= -2.09D-04 DEPred=-1.51D-04 R= 1.39D+00
SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.2555D+00 9.3010D-01
Trust test= 1.39D+00 RLast= 3.10D-01 DXMaxT set to 9.30D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00104 0.01033 0.01089 0.01505 0.04281
Eigenvalues --- 0.07258 0.07416 0.07464 0.07507 0.08120
Eigenvalues --- 0.15554 0.16004 0.16039 0.16081 0.16123
Eigenvalues --- 0.16227 0.16837 0.23170 0.25828 0.30350
Eigenvalues --- 0.34055 0.34298 0.34313 0.34328 0.34400
Eigenvalues --- 0.34436 0.34491 0.34936 0.37893 0.39540
Eigenvalues --- 0.49579 0.56458 0.78568 0.91647 3.01363
Eigenvalues --- 7.899041000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.51138413D-04 EMin= 1.04079085D-03
Quartic linear search produced a step of 0.76443.
Iteration 1 RMS(Cart)= 0.06132218 RMS(Int)= 0.00349415
Iteration 2 RMS(Cart)= 0.00362162 RMS(Int)= 0.00000936
Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000553
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50284 -0.00660 0.00420 -0.00210 0.00210 2.50493
R2 2.65273 -0.00356 -0.00422 -0.00120 -0.00542 2.64732
R3 2.70180 0.00434 -0.00127 0.00027 -0.00100 2.70079
R4 2.82507 0.00041 -0.00198 -0.00008 -0.00207 2.82300
R5 2.57182 0.00085 0.00025 -0.00006 0.00019 2.57200
R6 2.82690 0.00014 -0.00036 0.00015 -0.00021 2.82669
R7 2.04228 -0.00009 0.00004 -0.00019 -0.00015 2.04213
R8 2.06971 0.00003 0.00033 -0.00008 0.00025 2.06996
R9 2.06272 0.00003 -0.00015 0.00007 -0.00008 2.06264
R10 2.06721 0.00001 0.00085 0.00024 0.00109 2.06830
R11 2.06938 0.00006 -0.00009 0.00002 -0.00007 2.06931
R12 2.06576 -0.00009 0.00002 -0.00009 -0.00008 2.06569
R13 2.06895 0.00011 -0.00002 0.00027 0.00025 2.06920
A1 1.84490 -0.00469 -0.00044 -0.00143 -0.00187 1.84303
A2 1.95265 0.00528 -0.00030 0.00148 0.00118 1.95383
A3 2.09851 -0.00236 -0.00016 0.00039 0.00023 2.09874
A4 2.23202 -0.00291 0.00046 -0.00186 -0.00141 2.23061
A5 1.79449 0.00685 0.00059 -0.00029 0.00030 1.79479
A6 2.19984 0.00006 -0.01098 0.00473 -0.00625 2.19359
A7 2.28885 -0.00691 0.01039 -0.00444 0.00595 2.29481
A8 2.31725 0.00052 -0.00029 0.00315 0.00286 2.32011
A9 1.93710 -0.00012 -0.00037 -0.00053 -0.00090 1.93621
A10 1.92085 0.00020 -0.00174 -0.00006 -0.00180 1.91905
A11 1.93202 -0.00015 0.00205 -0.00013 0.00193 1.93395
A12 1.89157 -0.00001 0.00191 0.00125 0.00317 1.89473
A13 1.87841 0.00013 -0.00198 0.00000 -0.00198 1.87643
A14 1.90273 -0.00005 0.00014 -0.00051 -0.00037 1.90237
A15 1.93615 0.00035 -0.00242 0.00045 -0.00198 1.93417
A16 1.94618 -0.00069 0.00428 -0.00169 0.00260 1.94877
A17 1.93666 0.00053 -0.00256 0.00156 -0.00101 1.93565
A18 1.88212 0.00012 0.00026 0.00035 0.00061 1.88273
A19 1.87679 -0.00035 0.00028 -0.00060 -0.00033 1.87646
A20 1.88324 0.00003 0.00017 -0.00008 0.00009 1.88333
D1 -0.00080 0.00015 0.00160 0.00042 0.00202 0.00122
D2 3.13705 0.00009 0.00278 -0.00052 0.00227 3.13932
D3 -0.00092 0.00029 -0.00258 -0.00001 -0.00258 -0.00350
D4 3.14059 0.00018 0.00054 -0.00421 -0.00368 3.13690
D5 -3.13842 0.00036 -0.00387 0.00100 -0.00286 -3.14128
D6 0.00309 0.00025 -0.00075 -0.00320 -0.00396 -0.00087
D7 -1.78276 -0.00034 -0.09771 -0.04154 -0.13924 -1.92201
D8 0.31113 -0.00030 -0.09669 -0.04035 -0.13704 0.17408
D9 2.41569 -0.00033 -0.09633 -0.04111 -0.13744 2.27825
D10 1.35443 -0.00040 -0.09632 -0.04262 -0.13895 1.21549
D11 -2.83486 -0.00036 -0.09531 -0.04144 -0.13675 -2.97161
D12 -0.73030 -0.00038 -0.09494 -0.04220 -0.13714 -0.86744
D13 -3.13623 -0.00010 0.00299 -0.00368 -0.00068 -3.13690
D14 0.00546 0.00002 -0.00028 0.00082 0.00052 0.00598
D15 1.01485 0.00014 -0.00965 0.00210 -0.00755 1.00730
D16 3.11301 0.00007 -0.00808 0.00171 -0.00638 3.10663
D17 -1.07026 0.00000 -0.00672 0.00153 -0.00519 -1.07545
D18 -2.12686 0.00000 -0.00566 -0.00333 -0.00899 -2.13584
D19 -0.02870 -0.00007 -0.00409 -0.00372 -0.00781 -0.03651
D20 2.07122 -0.00014 -0.00273 -0.00390 -0.00663 2.06459
Item Value Threshold Converged?
Maximum Force 0.006912 0.000450 NO
RMS Force 0.002116 0.000300 NO
Maximum Displacement 0.227720 0.001800 NO
RMS Displacement 0.061349 0.001200 NO
Predicted change in Energy=-1.558723D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.531961 0.437460 -0.150003
2 6 0 0.219915 0.605188 -0.063420
3 6 0 -0.473763 -0.641736 0.017831
4 8 0 1.736759 -0.948233 -0.129054
5 6 0 0.535790 -1.553163 -0.032668
6 6 0 -0.364045 1.980165 -0.054903
7 1 0 -0.774055 2.225183 0.930849
8 1 0 0.405602 2.713268 -0.303061
9 1 0 -1.179801 2.060610 -0.780162
10 6 0 -1.955791 -0.809972 0.130847
11 1 0 -2.467125 -0.331602 -0.711050
12 1 0 -2.242368 -1.864796 0.141894
13 1 0 -2.332351 -0.349143 1.049983
14 1 0 0.553947 -2.633441 -0.010856
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.325554 0.000000
3 C 2.283804 1.429199 0.000000
4 O 1.400901 2.172150 2.236497 0.000000
5 C 2.229059 2.181560 1.361046 1.348168 0.000000
6 C 2.446186 1.493869 2.625204 3.604773 3.646177
7 H 3.111576 2.144978 3.023739 4.183078 4.113388
8 H 2.543898 2.129768 3.483146 3.899852 4.276973
9 H 3.222634 2.142704 2.904816 4.240683 4.069565
10 C 3.714751 2.602713 1.495822 3.704266 2.605196
11 H 4.110830 2.918422 2.144982 4.288542 3.312087
12 H 4.430704 3.493681 2.153887 4.092303 2.801026
13 H 4.122088 2.943548 2.145996 4.278631 3.293635
14 H 3.225880 3.256233 2.241405 2.062266 1.080650
6 7 8 9 10
6 C 0.000000
7 H 1.095376 0.000000
8 H 1.091504 1.775487 0.000000
9 H 1.094499 1.766145 1.779632 0.000000
10 C 3.217611 3.353903 4.263529 3.110038 0.000000
11 H 3.193390 3.478428 4.205978 2.717472 1.095031
12 H 4.283754 4.416595 5.307391 4.169897 1.093115
13 H 3.243559 3.011583 4.324983 3.238010 1.094976
14 H 4.704254 5.124121 5.356742 5.062788 3.105463
11 12 13 14
11 H 0.000000
12 H 1.768817 0.000000
13 H 1.766270 1.769160 0.000000
14 H 3.862074 2.904054 3.830681 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.015585 -1.169889 0.001035
2 6 0 0.218211 -0.685295 -0.002005
3 6 0 0.230754 0.743849 -0.001211
4 8 0 -1.859469 -0.051685 0.002314
5 6 0 -1.093587 1.057802 -0.002108
6 6 0 1.390441 -1.611319 -0.001192
7 1 0 1.917118 -1.575199 0.958576
8 1 0 1.056101 -2.635599 -0.175688
9 1 0 2.106597 -1.332641 -0.780543
10 6 0 1.453345 1.605676 0.001697
11 1 0 2.088181 1.383535 -0.862439
12 1 0 1.198144 2.667992 -0.033753
13 1 0 2.051022 1.432887 0.902751
14 1 0 -1.627297 1.997454 -0.005733
---------------------------------------------------------------------
Rotational constants (GHZ): 3.7084706 3.1868029 1.7512934
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8782680843 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8730084516 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -324.000261331 A.U. after 11 cycles
Convg = 0.7342D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7138740718D-01 E2= -0.4413815727D-01
alpha-beta T2 = 0.3912745027D+00 E2= -0.2434942640D+00
beta-beta T2 = 0.7138740718D-01 E2= -0.4413815727D-01
E2(B2PLYPD) = -0.3317705785D+00 E(B2PLYPD) = -0.32433203190947D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.53D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.38D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.46D-04 Max=1.79D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.84D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.65D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.30D-05 Max=6.46D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=1.13D-04
LinEq1: Iter= 7 NonCon= 1 RMS=6.31D-06 Max=1.72D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.75D-06 Max=3.30D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-06 Max=3.12D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.70D-07 Max=8.15D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-07 Max=2.34D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.61D-08 Max=6.83D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.97D-08 Max=1.53D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.56D-09 Max=4.76D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.02D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.73D-10 Max=5.04D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.85D-11 Max=7.73D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.005628990 0.002825705 -0.000145868
2 6 0.009665096 -0.001902265 -0.000588669
3 6 0.000456965 0.003223122 -0.000125853
4 8 -0.001884256 0.001033785 -0.000133841
5 6 -0.002681919 -0.003617349 0.000745306
6 6 -0.000445437 0.000608649 0.000470559
7 1 -0.000083898 -0.000127260 -0.000077332
8 1 -0.000062357 0.000168616 0.000151388
9 1 0.000293099 -0.000006304 -0.000260849
10 6 0.000302830 -0.002317013 -0.000154556
11 1 -0.000328015 0.000010900 0.000112664
12 1 0.000457136 -0.000036634 0.000010905
13 1 -0.000342658 0.000018069 -0.000048900
14 1 0.000282406 0.000117978 0.000045046
-------------------------------------------------------------------
Cartesian Forces: Max 0.009665096 RMS 0.002071426
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.007906774 RMS 0.001761103
Search for a local minimum.
Step number 19 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 18 19
DE= -1.97D-04 DEPred=-1.56D-04 R= 1.26D+00
SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.5642D+00 1.0147D+00
Trust test= 1.26D+00 RLast= 3.38D-01 DXMaxT set to 1.01D+00
Use linear search instead of GDIIS.
Eigenvalues --- 0.00109 0.01033 0.01091 0.01514 0.04281
Eigenvalues --- 0.07245 0.07434 0.07463 0.07512 0.08138
Eigenvalues --- 0.15666 0.16003 0.16034 0.16069 0.16127
Eigenvalues --- 0.16186 0.16832 0.22347 0.25817 0.30377
Eigenvalues --- 0.33471 0.34299 0.34305 0.34326 0.34399
Eigenvalues --- 0.34435 0.34470 0.34989 0.37049 0.37973
Eigenvalues --- 0.49026 0.54471 0.77532 0.93235 2.21266
Eigenvalues --- 7.921601000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.74858902D-04 EMin= 1.08657510D-03
Quartic linear search produced a step of 0.65692.
Iteration 1 RMS(Cart)= 0.04581542 RMS(Int)= 0.00196260
Iteration 2 RMS(Cart)= 0.00203167 RMS(Int)= 0.00000382
Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000299
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50493 -0.00791 0.00138 -0.00498 -0.00360 2.50133
R2 2.64732 -0.00130 -0.00356 0.00027 -0.00329 2.64403
R3 2.70079 0.00320 -0.00066 0.00115 0.00049 2.70128
R4 2.82300 0.00071 -0.00136 0.00182 0.00046 2.82347
R5 2.57200 0.00053 0.00012 -0.00023 -0.00010 2.57190
R6 2.82669 0.00017 -0.00014 0.00037 0.00023 2.82693
R7 2.04213 -0.00011 -0.00010 -0.00025 -0.00035 2.04178
R8 2.06996 -0.00007 0.00016 -0.00052 -0.00036 2.06960
R9 2.06264 0.00003 -0.00005 0.00014 0.00008 2.06273
R10 2.06830 -0.00005 0.00072 0.00009 0.00081 2.06911
R11 2.06931 0.00007 -0.00005 0.00013 0.00008 2.06939
R12 2.06569 -0.00008 -0.00005 -0.00012 -0.00017 2.06552
R13 2.06920 0.00008 0.00017 0.00018 0.00034 2.06955
A1 1.84303 -0.00450 -0.00123 -0.00048 -0.00171 1.84132
A2 1.95383 0.00203 0.00077 0.00107 0.00184 1.95567
A3 2.09874 -0.00073 0.00015 0.00146 0.00161 2.10035
A4 2.23061 -0.00130 -0.00092 -0.00252 -0.00345 2.22717
A5 1.79479 0.00422 0.00020 0.00068 0.00087 1.79566
A6 2.19359 0.00191 -0.00411 0.01098 0.00687 2.20046
A7 2.29481 -0.00614 0.00391 -0.01165 -0.00774 2.28707
A8 2.32011 0.00057 0.00188 0.00223 0.00411 2.32422
A9 1.93621 -0.00008 -0.00059 -0.00096 -0.00155 1.93465
A10 1.91905 0.00028 -0.00118 0.00159 0.00041 1.91946
A11 1.93395 -0.00020 0.00126 -0.00057 0.00070 1.93464
A12 1.89473 -0.00006 0.00208 0.00048 0.00256 1.89729
A13 1.87643 0.00017 -0.00130 0.00102 -0.00027 1.87616
A14 1.90237 -0.00011 -0.00024 -0.00158 -0.00182 1.90054
A15 1.93417 0.00053 -0.00130 0.00278 0.00148 1.93565
A16 1.94877 -0.00084 0.00171 -0.00419 -0.00248 1.94629
A17 1.93565 0.00051 -0.00066 0.00235 0.00169 1.93734
A18 1.88273 0.00010 0.00040 0.00014 0.00055 1.88328
A19 1.87646 -0.00038 -0.00021 -0.00096 -0.00118 1.87528
A20 1.88333 0.00007 0.00006 -0.00014 -0.00008 1.88326
D1 0.00122 0.00028 0.00133 -0.00061 0.00071 0.00193
D2 3.13932 0.00032 0.00149 0.00080 0.00229 -3.14158
D3 -0.00350 0.00054 -0.00170 0.00131 -0.00040 -0.00390
D4 3.13690 0.00039 -0.00242 0.00415 0.00173 3.13863
D5 -3.14128 0.00049 -0.00188 -0.00024 -0.00213 3.13978
D6 -0.00087 0.00034 -0.00260 0.00260 0.00000 -0.00087
D7 -1.92201 -0.00026 -0.09147 -0.01554 -0.10701 -2.02902
D8 0.17408 -0.00019 -0.09003 -0.01453 -0.10455 0.06953
D9 2.27825 -0.00028 -0.09029 -0.01583 -0.10611 2.17214
D10 1.21549 -0.00020 -0.09128 -0.01388 -0.10516 1.11033
D11 -2.97161 -0.00014 -0.08983 -0.01287 -0.10270 -3.07431
D12 -0.86744 -0.00022 -0.09009 -0.01416 -0.10426 -0.97170
D13 -3.13690 -0.00013 -0.00044 0.00111 0.00065 -3.13625
D14 0.00598 0.00003 0.00034 -0.00199 -0.00164 0.00434
D15 1.00730 0.00020 -0.00496 0.00079 -0.00416 1.00314
D16 3.10663 0.00013 -0.00419 0.00006 -0.00413 3.10250
D17 -1.07545 0.00000 -0.00341 -0.00134 -0.00475 -1.08020
D18 -2.13584 0.00001 -0.00590 0.00450 -0.00140 -2.13724
D19 -0.03651 -0.00006 -0.00513 0.00377 -0.00137 -0.03788
D20 2.06459 -0.00019 -0.00435 0.00237 -0.00199 2.06261
Item Value Threshold Converged?
Maximum Force 0.007907 0.000450 NO
RMS Force 0.001761 0.000300 NO
Maximum Displacement 0.162124 0.001800 NO
RMS Displacement 0.045824 0.001200 NO
Predicted change in Energy=-1.379642D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.531482 0.437413 -0.171598
2 6 0 0.222564 0.606858 -0.071285
3 6 0 -0.474180 -0.637852 0.021413
4 8 0 1.732054 -0.947121 -0.149586
5 6 0 0.531049 -1.553449 -0.037692
6 6 0 -0.361984 1.981849 -0.062259
7 1 0 -0.856200 2.188997 0.892871
8 1 0 0.424683 2.722529 -0.217269
9 1 0 -1.112602 2.091334 -0.851846
10 6 0 -1.954523 -0.811364 0.149204
11 1 0 -2.477405 -0.334639 -0.686568
12 1 0 -2.234654 -1.867801 0.162140
13 1 0 -2.325121 -0.353476 1.072440
14 1 0 0.549511 -2.633489 -0.013738
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323647 0.000000
3 C 2.283884 1.429456 0.000000
4 O 1.399160 2.167843 2.234358 0.000000
5 C 2.232113 2.182480 1.360991 1.350025 0.000000
6 C 2.445905 1.494114 2.623436 3.601595 3.646429
7 H 3.146771 2.143943 2.982692 4.197739 4.098330
8 H 2.539458 2.130311 3.486700 3.896169 4.281069
9 H 3.192080 2.143738 2.935748 4.221072 4.080304
10 C 3.716798 2.607618 1.495945 3.701156 2.600709
11 H 4.114904 2.924862 2.146179 4.287543 3.310186
12 H 4.428225 3.495189 2.152174 4.084066 2.790674
13 H 4.128744 2.953142 2.147443 4.278601 3.290902
14 H 3.227945 3.257308 2.243156 2.064146 1.080464
6 7 8 9 10
6 C 0.000000
7 H 1.095186 0.000000
8 H 1.091549 1.776999 0.000000
9 H 1.094925 1.766158 1.778859 0.000000
10 C 3.222256 3.280475 4.275899 3.183800 0.000000
11 H 3.198575 3.389936 4.241300 2.788431 1.095073
12 H 4.286847 4.346460 5.318567 4.238151 1.093024
13 H 3.255026 2.941793 4.322797 3.339188 1.095158
14 H 4.704734 5.104345 5.361337 5.078287 3.101109
11 12 13 14
11 H 0.000000
12 H 1.769130 0.000000
13 H 1.765688 1.769184 0.000000
14 H 3.860004 2.892885 3.826454 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.021287 -1.166498 0.001557
2 6 0 0.213112 -0.688694 -0.000822
3 6 0 0.235351 0.740589 -0.000044
4 8 0 -1.856682 -0.044107 0.001398
5 6 0 -1.086493 1.064659 -0.002186
6 6 0 1.382437 -1.618777 -0.001404
7 1 0 1.970641 -1.505962 0.915504
8 1 0 1.037130 -2.651933 -0.070920
9 1 0 2.046520 -1.409298 -0.846374
10 6 0 1.457973 1.602592 0.001401
11 1 0 2.094952 1.378676 -0.860750
12 1 0 1.200116 2.664034 -0.037985
13 1 0 2.055596 1.434580 0.903614
14 1 0 -1.616770 2.006033 -0.006836
---------------------------------------------------------------------
Rotational constants (GHZ): 3.7001876 3.1939328 1.7515834
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.9062979695 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.9010510087 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -324.000546342 A.U. after 11 cycles
Convg = 0.8098D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7132930011D-01 E2= -0.4412350851D-01
alpha-beta T2 = 0.3909874021D+00 E2= -0.2434267335D+00
beta-beta T2 = 0.7132930011D-01 E2= -0.4412350851D-01
E2(B2PLYPD) = -0.3316737505D+00 E(B2PLYPD) = -0.32433222009224D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.51D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.39D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.44D-04 Max=1.78D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.81D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.67D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.29D-05 Max=6.50D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=1.11D-04
LinEq1: Iter= 7 NonCon= 1 RMS=6.17D-06 Max=1.68D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.71D-06 Max=3.29D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.49D-06 Max=3.13D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.71D-07 Max=8.37D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-07 Max=2.32D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.57D-08 Max=6.68D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.97D-08 Max=1.47D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.54D-09 Max=4.96D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.43D-09 Max=1.07D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.71D-10 Max=5.15D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.77D-11 Max=7.62D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.005081385 0.002176488 0.000076619
2 6 0.006857756 -0.000745393 -0.000317800
3 6 0.000193981 0.002040947 -0.000392156
4 8 -0.000929316 -0.001194871 -0.000102051
5 6 -0.001218724 -0.001211807 0.000459272
6 6 -0.000422692 0.000490741 0.000291200
7 1 0.000036625 -0.000015992 -0.000049530
8 1 -0.000075676 0.000092269 0.000050966
9 1 0.000258846 -0.000051983 -0.000084066
10 6 0.000229140 -0.001587022 -0.000052216
11 1 -0.000231534 -0.000041881 0.000069912
12 1 0.000355142 -0.000048641 0.000011252
13 1 -0.000235231 -0.000002541 -0.000046317
14 1 0.000263069 0.000099687 0.000084916
-------------------------------------------------------------------
Cartesian Forces: Max 0.006857756 RMS 0.001476649
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006067561 RMS 0.001151362
Search for a local minimum.
Step number 20 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 18 19 20
DE= -1.88D-04 DEPred=-1.38D-04 R= 1.36D+00
SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.7065D+00 7.7302D-01
Trust test= 1.36D+00 RLast= 2.58D-01 DXMaxT set to 1.01D+00
Use linear search instead of GDIIS.
Eigenvalues --- 0.00127 0.01032 0.01091 0.01512 0.04279
Eigenvalues --- 0.07254 0.07405 0.07467 0.07508 0.08144
Eigenvalues --- 0.15460 0.15816 0.16005 0.16041 0.16101
Eigenvalues --- 0.16186 0.16933 0.19645 0.25726 0.27355
Eigenvalues --- 0.32354 0.34298 0.34302 0.34327 0.34402
Eigenvalues --- 0.34430 0.34459 0.34864 0.35928 0.37949
Eigenvalues --- 0.48575 0.55343 0.74838 0.90111 2.06110
Eigenvalues --- 8.155571000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-7.17557509D-05 EMin= 1.27096762D-03
Quartic linear search produced a step of 0.92231.
Iteration 1 RMS(Cart)= 0.03783954 RMS(Int)= 0.00125424
Iteration 2 RMS(Cart)= 0.00130032 RMS(Int)= 0.00000356
Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000343
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50133 -0.00607 -0.00332 -0.00345 -0.00677 2.49456
R2 2.64403 0.00105 -0.00304 0.00398 0.00095 2.64498
R3 2.70128 0.00098 0.00045 0.00075 0.00120 2.70248
R4 2.82347 0.00055 0.00043 0.00105 0.00147 2.82494
R5 2.57190 0.00002 -0.00010 -0.00039 -0.00049 2.57141
R6 2.82693 0.00008 0.00021 -0.00010 0.00012 2.82705
R7 2.04178 -0.00009 -0.00033 0.00002 -0.00031 2.04147
R8 2.06960 -0.00006 -0.00033 -0.00023 -0.00056 2.06904
R9 2.06273 0.00000 0.00008 -0.00008 0.00000 2.06273
R10 2.06911 -0.00012 0.00074 -0.00046 0.00028 2.06939
R11 2.06939 0.00004 0.00007 0.00004 0.00012 2.06951
R12 2.06552 -0.00004 -0.00016 0.00002 -0.00014 2.06537
R13 2.06955 0.00004 0.00032 0.00002 0.00033 2.06988
A1 1.84132 -0.00285 -0.00157 0.00107 -0.00051 1.84082
A2 1.95567 -0.00145 0.00170 -0.00018 0.00151 1.95718
A3 2.10035 0.00085 0.00148 0.00021 0.00169 2.10204
A4 2.22717 0.00060 -0.00318 -0.00003 -0.00321 2.22396
A5 1.79566 0.00025 0.00080 -0.00039 0.00041 1.79607
A6 2.20046 0.00284 0.00633 0.00838 0.01472 2.21517
A7 2.28707 -0.00309 -0.00714 -0.00799 -0.01513 2.27194
A8 2.32422 0.00052 0.00379 -0.00091 0.00288 2.32709
A9 1.93465 0.00002 -0.00143 0.00021 -0.00122 1.93344
A10 1.91946 0.00018 0.00038 0.00056 0.00093 1.92040
A11 1.93464 -0.00020 0.00064 -0.00110 -0.00046 1.93418
A12 1.89729 -0.00007 0.00236 -0.00060 0.00176 1.89905
A13 1.87616 0.00014 -0.00025 0.00124 0.00098 1.87714
A14 1.90054 -0.00007 -0.00168 -0.00030 -0.00198 1.89856
A15 1.93565 0.00040 0.00137 0.00178 0.00315 1.93880
A16 1.94629 -0.00066 -0.00229 -0.00345 -0.00574 1.94056
A17 1.93734 0.00038 0.00155 0.00203 0.00358 1.94092
A18 1.88328 0.00007 0.00050 -0.00016 0.00035 1.88363
A19 1.87528 -0.00026 -0.00109 -0.00008 -0.00118 1.87411
A20 1.88326 0.00006 -0.00007 -0.00011 -0.00017 1.88308
D1 0.00193 0.00023 0.00066 -0.00112 -0.00047 0.00147
D2 -3.14158 0.00030 0.00211 -0.00138 0.00073 -3.14084
D3 -0.00390 0.00047 -0.00037 0.00187 0.00151 -0.00239
D4 3.13863 0.00031 0.00160 -0.00212 -0.00052 3.13811
D5 3.13978 0.00040 -0.00196 0.00215 0.00020 3.13998
D6 -0.00087 0.00024 0.00000 -0.00183 -0.00183 -0.00270
D7 -2.02902 -0.00011 -0.09870 0.01430 -0.08440 -2.11342
D8 0.06953 -0.00008 -0.09643 0.01406 -0.08237 -0.01285
D9 2.17214 -0.00017 -0.09787 0.01333 -0.08454 2.08760
D10 1.11033 -0.00004 -0.09699 0.01399 -0.08299 1.02734
D11 -3.07431 0.00000 -0.09472 0.01375 -0.08097 3.12791
D12 -0.97170 -0.00010 -0.09616 0.01302 -0.08313 -1.05483
D13 -3.13625 -0.00017 0.00060 -0.00374 -0.00313 -3.13938
D14 0.00434 0.00001 -0.00152 0.00054 -0.00098 0.00335
D15 1.00314 0.00022 -0.00384 0.00756 0.00372 1.00686
D16 3.10250 0.00014 -0.00381 0.00624 0.00243 3.10493
D17 -1.08020 0.00003 -0.00439 0.00516 0.00077 -1.07944
D18 -2.13724 0.00001 -0.00129 0.00240 0.00111 -2.13613
D19 -0.03788 -0.00007 -0.00126 0.00109 -0.00017 -0.03805
D20 2.06261 -0.00018 -0.00183 0.00000 -0.00184 2.06077
Item Value Threshold Converged?
Maximum Force 0.006068 0.000450 NO
RMS Force 0.001151 0.000300 NO
Maximum Displacement 0.132476 0.001800 NO
RMS Displacement 0.037844 0.001200 NO
Predicted change in Energy=-9.134675D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.529746 0.437518 -0.189184
2 6 0 0.225892 0.611448 -0.078378
3 6 0 -0.476808 -0.630040 0.021992
4 8 0 1.724823 -0.948294 -0.166348
5 6 0 0.522742 -1.551115 -0.042156
6 6 0 -0.356257 1.988290 -0.067531
7 1 0 -0.914504 2.166676 0.857305
8 1 0 0.439423 2.731279 -0.147166
9 1 0 -1.050308 2.124030 -0.903627
10 6 0 -1.954268 -0.817514 0.163443
11 1 0 -2.492130 -0.349924 -0.668052
12 1 0 -2.217992 -1.878028 0.180664
13 1 0 -2.324434 -0.363614 1.089029
14 1 0 0.538750 -2.630923 -0.013766
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.320062 0.000000
3 C 2.282659 1.430089 0.000000
4 O 1.399661 2.165024 2.232473 0.000000
5 C 2.233905 2.183142 1.360733 1.350486 0.000000
6 C 2.444729 1.494893 2.622631 3.600581 3.647008
7 H 3.171669 2.143534 2.951431 4.209151 4.086156
8 H 2.540061 2.131668 3.488059 3.897676 4.284491
9 H 3.164085 2.144208 2.961515 4.205248 4.089414
10 C 3.719919 2.617920 1.496008 3.696156 2.591528
11 H 4.126120 2.942719 2.148522 4.288641 3.305157
12 H 4.420868 3.498166 2.148109 4.065785 2.769142
13 H 4.138882 2.969469 2.150179 4.279521 3.285749
14 H 3.229268 3.258071 2.244142 2.064289 1.080300
6 7 8 9 10
6 C 0.000000
7 H 1.094890 0.000000
8 H 1.091550 1.777880 0.000000
9 H 1.095075 1.766676 1.777719 0.000000
10 C 3.237209 3.235420 4.291872 3.257064 0.000000
11 H 3.223325 3.338995 4.284756 2.873116 1.095135
12 H 4.298380 4.303086 5.330576 4.307626 1.092948
13 H 3.277622 2.905850 4.329601 3.432558 1.095335
14 H 4.705428 5.087993 5.364780 5.091811 3.087878
11 12 13 14
11 H 0.000000
12 H 1.769343 0.000000
13 H 1.765119 1.769154 0.000000
14 H 3.849322 2.864312 3.815059 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.021853 -1.166508 0.001750
2 6 0 0.210701 -0.693887 -0.000304
3 6 0 0.239627 0.735910 -0.000723
4 8 0 -1.853427 -0.040659 0.000780
5 6 0 -1.080304 1.066629 -0.001915
6 6 0 1.379273 -1.626166 -0.000965
7 1 0 2.013706 -1.454353 0.874682
8 1 0 1.032049 -2.660915 0.013626
9 1 0 1.997781 -1.474392 -0.891808
10 6 0 1.453576 1.610189 0.001312
11 1 0 2.094118 1.396943 -0.860984
12 1 0 1.179003 2.667395 -0.036916
13 1 0 2.054934 1.451068 0.902870
14 1 0 -1.608431 2.009033 -0.004382
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6780978 3.2076920 1.7507240
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8994219590 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8941958559 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -324.000804330 A.U. after 11 cycles
Convg = 0.6986D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7124105892D-01 E2= -0.4409888932D-01
alpha-beta T2 = 0.3905594515D+00 E2= -0.2433283327D+00
beta-beta T2 = 0.7124105892D-01 E2= -0.4409888932D-01
E2(B2PLYPD) = -0.3315261114D+00 E(B2PLYPD) = -0.32433233044170D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.53D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.38D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.76D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.71D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.13D-04 Max=1.80D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.27D-05 Max=6.50D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.85D-06 Max=1.07D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.25D-06 Max=2.53D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-06 Max=3.54D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.61D-07 Max=8.08D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.56D-07 Max=2.37D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.54D-08 Max=6.48D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.97D-08 Max=1.46D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.55D-09 Max=5.00D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.42D-09 Max=1.07D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.73D-10 Max=5.12D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.81D-11 Max=7.85D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.002377963 0.000992543 0.000102278
2 6 0.002286269 0.000218765 0.000089054
3 6 -0.000049493 0.000425429 -0.000211503
4 8 0.000071236 -0.001744757 -0.000094037
5 6 -0.000006780 0.000407099 0.000138489
6 6 -0.000206248 0.000225161 0.000012939
7 1 0.000084512 0.000030355 -0.000000162
8 1 -0.000030782 0.000039623 -0.000031733
9 1 0.000111108 -0.000033919 0.000041484
10 6 0.000022623 -0.000489916 -0.000075287
11 1 -0.000113324 -0.000077719 0.000020048
12 1 0.000121925 -0.000031724 0.000014863
13 1 -0.000034614 0.000008541 -0.000041939
14 1 0.000121534 0.000030519 0.000035506
-------------------------------------------------------------------
Cartesian Forces: Max 0.002377963 RMS 0.000613850
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002179971 RMS 0.000624437
Search for a local minimum.
Step number 21 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 19 20 21
DE= -1.10D-04 DEPred=-9.13D-05 R= 1.21D+00
SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.7065D+00 6.1512D-01
Trust test= 1.21D+00 RLast= 2.05D-01 DXMaxT set to 1.01D+00
Use linear search instead of GDIIS.
Eigenvalues --- 0.00145 0.01026 0.01085 0.01511 0.04277
Eigenvalues --- 0.07277 0.07328 0.07474 0.07507 0.08122
Eigenvalues --- 0.14156 0.15819 0.16005 0.16040 0.16104
Eigenvalues --- 0.16177 0.17044 0.17932 0.25179 0.26344
Eigenvalues --- 0.32282 0.34298 0.34303 0.34327 0.34403
Eigenvalues --- 0.34420 0.34459 0.34830 0.35891 0.37955
Eigenvalues --- 0.48549 0.56390 0.71669 0.87086 2.15282
Eigenvalues --- 8.161051000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.86184831D-05 EMin= 1.45300697D-03
Quartic linear search produced a step of 0.25213.
Iteration 1 RMS(Cart)= 0.00591249 RMS(Int)= 0.00001539
Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000130
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49456 -0.00218 -0.00171 -0.00114 -0.00285 2.49171
R2 2.64498 0.00174 0.00024 0.00232 0.00256 2.64754
R3 2.70248 -0.00028 0.00030 0.00075 0.00105 2.70353
R4 2.82494 0.00026 0.00037 0.00058 0.00095 2.82589
R5 2.57141 -0.00022 -0.00012 -0.00012 -0.00024 2.57117
R6 2.82705 0.00007 0.00003 0.00017 0.00020 2.82724
R7 2.04147 -0.00003 -0.00008 0.00007 -0.00001 2.04147
R8 2.06904 -0.00004 -0.00014 -0.00008 -0.00022 2.06882
R9 2.06273 0.00001 0.00000 0.00003 0.00003 2.06277
R10 2.06939 -0.00011 0.00007 -0.00034 -0.00027 2.06913
R11 2.06951 0.00001 0.00003 0.00001 0.00004 2.06955
R12 2.06537 0.00000 -0.00004 0.00004 0.00001 2.06538
R13 2.06988 -0.00002 0.00008 -0.00010 -0.00001 2.06987
A1 1.84082 -0.00042 -0.00013 0.00072 0.00059 1.84140
A2 1.95718 -0.00206 0.00038 -0.00030 0.00008 1.95726
A3 2.10204 0.00097 0.00043 -0.00033 0.00010 2.10214
A4 2.22396 0.00109 -0.00081 0.00063 -0.00018 2.22378
A5 1.79607 -0.00152 0.00010 -0.00031 -0.00021 1.79587
A6 2.21517 0.00181 0.00371 0.00313 0.00684 2.22201
A7 2.27194 -0.00029 -0.00381 -0.00282 -0.00663 2.26530
A8 2.32709 0.00024 0.00073 -0.00087 -0.00014 2.32695
A9 1.93344 0.00003 -0.00031 0.00007 -0.00024 1.93319
A10 1.92040 0.00006 0.00024 0.00036 0.00059 1.92099
A11 1.93418 -0.00007 -0.00012 -0.00037 -0.00049 1.93369
A12 1.89905 -0.00005 0.00044 -0.00064 -0.00020 1.89885
A13 1.87714 0.00006 0.00025 0.00062 0.00087 1.87801
A14 1.89856 -0.00003 -0.00050 -0.00004 -0.00054 1.89802
A15 1.93880 0.00022 0.00079 0.00115 0.00195 1.94074
A16 1.94056 -0.00024 -0.00145 -0.00117 -0.00262 1.93794
A17 1.94092 0.00006 0.00090 0.00025 0.00115 1.94207
A18 1.88363 -0.00001 0.00009 -0.00030 -0.00021 1.88342
A19 1.87411 -0.00008 -0.00030 0.00006 -0.00024 1.87387
A20 1.88308 0.00004 -0.00004 -0.00001 -0.00005 1.88304
D1 0.00147 0.00014 -0.00012 -0.00073 -0.00085 0.00062
D2 -3.14084 0.00021 0.00018 -0.00006 0.00012 -3.14072
D3 -0.00239 0.00027 0.00038 0.00106 0.00144 -0.00095
D4 3.13811 0.00020 -0.00013 0.00190 0.00176 3.13987
D5 3.13998 0.00020 0.00005 0.00033 0.00038 3.14036
D6 -0.00270 0.00012 -0.00046 0.00117 0.00070 -0.00200
D7 -2.11342 0.00000 -0.02128 0.02070 -0.00057 -2.11400
D8 -0.01285 0.00000 -0.02077 0.02018 -0.00059 -0.01343
D9 2.08760 -0.00005 -0.02131 0.02012 -0.00119 2.08641
D10 1.02734 0.00008 -0.02092 0.02149 0.00056 1.02790
D11 3.12791 0.00008 -0.02041 0.02096 0.00055 3.12846
D12 -1.05483 0.00003 -0.02096 0.02091 -0.00006 -1.05489
D13 -3.13938 -0.00008 -0.00079 0.00040 -0.00039 -3.13977
D14 0.00335 0.00001 -0.00025 -0.00048 -0.00073 0.00262
D15 1.00686 0.00013 0.00094 0.00384 0.00478 1.01164
D16 3.10493 0.00010 0.00061 0.00345 0.00406 3.10900
D17 -1.07944 0.00003 0.00019 0.00282 0.00302 -1.07642
D18 -2.13613 0.00002 0.00028 0.00491 0.00520 -2.13093
D19 -0.03805 0.00000 -0.00004 0.00453 0.00448 -0.03357
D20 2.06077 -0.00007 -0.00046 0.00390 0.00343 2.06420
Item Value Threshold Converged?
Maximum Force 0.002180 0.000450 NO
RMS Force 0.000624 0.000300 NO
Maximum Displacement 0.020857 0.001800 NO
RMS Displacement 0.005910 0.001200 NO
Predicted change in Energy=-1.403040D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528834 0.437782 -0.190273
2 6 0 0.226925 0.613954 -0.078111
3 6 0 -0.478445 -0.626672 0.022139
4 8 0 1.722354 -0.949620 -0.167557
5 6 0 0.519451 -1.549365 -0.041827
6 6 0 -0.352989 1.992279 -0.066892
7 1 0 -0.910207 2.171387 0.858286
8 1 0 0.443520 2.734356 -0.147006
9 1 0 -1.046681 2.128920 -0.902955
10 6 0 -1.955108 -0.821491 0.163075
11 1 0 -2.496571 -0.360961 -0.670053
12 1 0 -2.210459 -1.883998 0.183569
13 1 0 -2.329433 -0.367594 1.086981
14 1 0 0.533484 -2.629190 -0.013149
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.318554 0.000000
3 C 2.281962 1.430646 0.000000
4 O 1.401018 2.165426 2.232441 0.000000
5 C 2.233751 2.183308 1.360607 1.349991 0.000000
6 C 2.443960 1.495395 2.623465 3.601660 3.647605
7 H 3.170770 2.143713 2.952066 4.209919 4.086333
8 H 2.540478 2.132549 3.489288 3.899681 4.285684
9 H 3.162458 2.144193 2.961752 4.205445 4.089509
10 C 3.721355 2.622964 1.496112 3.694518 2.587514
11 H 4.131836 2.952674 2.150015 4.289329 3.302024
12 H 4.417322 3.499868 2.146346 4.057507 2.759563
13 H 4.143215 2.975876 2.151085 4.281307 3.284345
14 H 3.229305 3.258247 2.243953 2.063542 1.080297
6 7 8 9 10
6 C 0.000000
7 H 1.094772 0.000000
8 H 1.091568 1.777673 0.000000
9 H 1.094935 1.767031 1.777276 0.000000
10 C 3.246071 3.245374 4.300420 3.265973 0.000000
11 H 3.239828 3.356360 4.301011 2.890662 1.095158
12 H 4.305630 4.311849 5.336860 4.317224 1.092952
13 H 3.287363 2.917692 4.339825 3.440622 1.095328
14 H 4.706028 5.088141 5.365969 5.091982 3.080896
11 12 13 14
11 H 0.000000
12 H 1.769229 0.000000
13 H 1.764978 1.769121 0.000000
14 H 3.841564 2.850128 3.810694 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.018795 -1.168733 0.001015
2 6 0 0.212011 -0.695764 0.000129
3 6 0 0.240031 0.734607 -0.000357
4 8 0 -1.852647 -0.042883 0.000309
5 6 0 -1.080057 1.064176 -0.000945
6 6 0 1.381740 -1.627399 -0.000590
7 1 0 2.015568 -1.455238 0.875279
8 1 0 1.035969 -2.662660 0.013514
9 1 0 1.999605 -1.474830 -0.891571
10 6 0 1.447491 1.618006 0.000685
11 1 0 2.087865 1.414354 -0.864079
12 1 0 1.162135 2.672503 -0.033262
13 1 0 2.053157 1.462108 0.899911
14 1 0 -1.608849 2.006204 -0.002897
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6656408 3.2136331 1.7496625
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8578636649 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8526499930 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -324.000870109 A.U. after 10 cycles
Convg = 0.4333D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121332748D-01 E2= -0.4408895545D-01
alpha-beta T2 = 0.3904453461D+00 E2= -0.2433006439D+00
beta-beta T2 = 0.7121332748D-01 E2= -0.4408895545D-01
E2(B2PLYPD) = -0.3314785548D+00 E(B2PLYPD) = -0.32433234866401D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.54D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.41D-04 Max=1.75D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.67D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.87D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.27D-05 Max=6.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.16D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.22D-06 Max=7.59D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=1.86D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-06 Max=3.33D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.29D-07 Max=7.02D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.58D-07 Max=2.51D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.53D-08 Max=6.40D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.98D-08 Max=1.47D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.57D-09 Max=4.98D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.43D-09 Max=1.13D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.76D-10 Max=5.06D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.86D-11 Max=8.07D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000806479 0.000429621 0.000045594
2 6 0.000510677 0.000266956 0.000097021
3 6 -0.000057107 -0.000018033 -0.000128213
4 8 0.000190189 -0.000966612 -0.000033231
5 6 0.000123329 0.000393593 -0.000019577
6 6 -0.000029352 0.000042964 -0.000021259
7 1 0.000011634 0.000031291 0.000017077
8 1 0.000020751 -0.000027608 -0.000012726
9 1 0.000005552 -0.000031522 0.000032422
10 6 -0.000010551 -0.000091312 0.000000775
11 1 -0.000020399 -0.000041855 -0.000012383
12 1 0.000031402 -0.000013101 0.000025170
13 1 -0.000007470 0.000021154 -0.000024075
14 1 0.000037823 0.000004465 0.000033406
-------------------------------------------------------------------
Cartesian Forces: Max 0.000966612 RMS 0.000237291
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000982534 RMS 0.000277331
Search for a local minimum.
Step number 22 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 19 20 21 22
DE= -1.82D-05 DEPred=-1.40D-05 R= 1.30D+00
SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.7065D+00 4.6404D-02
Trust test= 1.30D+00 RLast= 1.55D-02 DXMaxT set to 1.01D+00
Eigenvalues --- 0.00152 0.00964 0.01081 0.01510 0.04268
Eigenvalues --- 0.07251 0.07295 0.07477 0.07507 0.08045
Eigenvalues --- 0.13280 0.15807 0.16005 0.16051 0.16127
Eigenvalues --- 0.16143 0.16803 0.17881 0.24445 0.26377
Eigenvalues --- 0.32318 0.34298 0.34303 0.34335 0.34398
Eigenvalues --- 0.34409 0.34461 0.34919 0.35940 0.37955
Eigenvalues --- 0.48673 0.54757 0.67682 0.84907 2.15240
Eigenvalues --- 7.958521000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21
RFO step: Lambda=-3.46583006D-06.
DIIS coeffs: 1.43379 -0.43379
Iteration 1 RMS(Cart)= 0.00621605 RMS(Int)= 0.00002675
Iteration 2 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000035
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49171 -0.00054 -0.00124 0.00013 -0.00111 2.49060
R2 2.64754 0.00098 0.00111 0.00095 0.00206 2.64960
R3 2.70353 -0.00028 0.00046 0.00003 0.00049 2.70402
R4 2.82589 0.00001 0.00041 -0.00021 0.00020 2.82609
R5 2.57117 -0.00015 -0.00010 -0.00003 -0.00013 2.57104
R6 2.82724 0.00002 0.00009 0.00000 0.00009 2.82733
R7 2.04147 0.00000 0.00000 0.00005 0.00005 2.04152
R8 2.06882 0.00001 -0.00010 0.00013 0.00003 2.06885
R9 2.06277 0.00000 0.00002 -0.00001 0.00000 2.06277
R10 2.06913 -0.00003 -0.00012 -0.00007 -0.00018 2.06894
R11 2.06955 0.00000 0.00002 0.00001 0.00002 2.06957
R12 2.06538 0.00001 0.00000 0.00002 0.00003 2.06541
R13 2.06987 -0.00001 -0.00001 -0.00003 -0.00003 2.06984
A1 1.84140 0.00016 0.00025 0.00026 0.00052 1.84192
A2 1.95726 -0.00095 0.00003 -0.00015 -0.00011 1.95715
A3 2.10214 0.00042 0.00004 -0.00029 -0.00024 2.10189
A4 2.22378 0.00052 -0.00008 0.00044 0.00036 2.22414
A5 1.79587 -0.00089 -0.00009 -0.00012 -0.00021 1.79566
A6 2.22201 0.00067 0.00297 -0.00024 0.00273 2.22474
A7 2.26530 0.00021 -0.00288 0.00036 -0.00252 2.26279
A8 2.32695 0.00007 -0.00006 -0.00061 -0.00067 2.32628
A9 1.93319 0.00004 -0.00010 0.00036 0.00025 1.93345
A10 1.92099 -0.00005 0.00026 -0.00050 -0.00024 1.92075
A11 1.93369 -0.00003 -0.00021 -0.00017 -0.00038 1.93331
A12 1.89885 0.00000 -0.00009 -0.00016 -0.00025 1.89860
A13 1.87801 0.00000 0.00038 -0.00005 0.00033 1.87834
A14 1.89802 0.00003 -0.00023 0.00053 0.00030 1.89832
A15 1.94074 0.00005 0.00084 -0.00018 0.00066 1.94140
A16 1.93794 -0.00006 -0.00113 0.00009 -0.00104 1.93690
A17 1.94207 0.00001 0.00050 0.00000 0.00050 1.94257
A18 1.88342 0.00000 -0.00009 -0.00004 -0.00013 1.88329
A19 1.87387 -0.00001 -0.00010 0.00009 -0.00001 1.87386
A20 1.88304 0.00001 -0.00002 0.00004 0.00002 1.88305
D1 0.00062 0.00004 -0.00037 -0.00020 -0.00057 0.00005
D2 -3.14072 0.00007 0.00005 -0.00074 -0.00068 -3.14140
D3 -0.00095 0.00010 0.00062 0.00031 0.00093 -0.00002
D4 3.13987 0.00006 0.00076 -0.00069 0.00008 3.13995
D5 3.14036 0.00007 0.00017 0.00089 0.00106 3.14142
D6 -0.00200 0.00003 0.00031 -0.00010 0.00020 -0.00180
D7 -2.11400 0.00001 -0.00025 0.01234 0.01209 -2.10191
D8 -0.01343 0.00001 -0.00026 0.01204 0.01179 -0.00165
D9 2.08641 0.00000 -0.00052 0.01228 0.01176 2.09817
D10 1.02790 0.00004 0.00024 0.01171 0.01196 1.03985
D11 3.12846 0.00004 0.00024 0.01142 0.01165 3.14011
D12 -1.05489 0.00003 -0.00002 0.01165 0.01163 -1.04326
D13 -3.13977 -0.00005 -0.00017 -0.00088 -0.00104 -3.14081
D14 0.00262 -0.00001 -0.00032 0.00015 -0.00017 0.00246
D15 1.01164 0.00007 0.00207 0.00374 0.00581 1.01745
D16 3.10900 0.00006 0.00176 0.00363 0.00539 3.11439
D17 -1.07642 0.00004 0.00131 0.00374 0.00505 -1.07137
D18 -2.13093 0.00002 0.00225 0.00248 0.00473 -2.12620
D19 -0.03357 0.00001 0.00194 0.00237 0.00431 -0.02926
D20 2.06420 -0.00001 0.00149 0.00248 0.00397 2.06817
Item Value Threshold Converged?
Maximum Force 0.000983 0.000450 NO
RMS Force 0.000277 0.000300 YES
Maximum Displacement 0.020990 0.001800 NO
RMS Displacement 0.006216 0.001200 NO
Predicted change in Energy=-3.509567D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528353 0.438133 -0.188548
2 6 0 0.227061 0.615114 -0.077383
3 6 0 -0.479319 -0.625369 0.021177
4 8 0 1.721737 -0.950394 -0.166182
5 6 0 0.518289 -1.548356 -0.041560
6 6 0 -0.351509 1.994113 -0.065319
7 1 0 -0.899100 2.177422 0.864790
8 1 0 0.445004 2.734959 -0.156065
9 1 0 -1.053249 2.128012 -0.894959
10 6 0 -1.955737 -0.823415 0.160666
11 1 0 -2.497697 -0.368385 -0.675172
12 1 0 -2.207275 -1.886761 0.185146
13 1 0 -2.333109 -0.367073 1.082104
14 1 0 0.531227 -2.628211 -0.012469
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317969 0.000000
3 C 2.281615 1.430903 0.000000
4 O 1.402108 2.166277 2.232799 0.000000
5 C 2.233378 2.183278 1.360538 1.349584 0.000000
6 C 2.443387 1.495502 2.624024 3.602588 3.647766
7 H 3.166571 2.144000 2.956947 4.208910 4.088018
8 H 2.539706 2.132471 3.489640 3.900253 4.285472
9 H 3.165340 2.143941 2.958007 4.208117 4.088240
10 C 3.721873 2.625003 1.496158 3.694153 2.585970
11 H 4.134774 2.957859 2.150533 4.289689 3.299995
12 H 4.415846 3.500613 2.145654 4.054301 2.755833
13 H 4.144128 2.977175 2.151469 4.282553 3.284588
14 H 3.229200 3.258204 2.243594 2.063011 1.080324
6 7 8 9 10
6 C 0.000000
7 H 1.094788 0.000000
8 H 1.091569 1.777529 0.000000
9 H 1.094838 1.767179 1.777389 0.000000
10 C 3.250089 3.258420 4.304172 3.261863 0.000000
11 H 3.249529 3.377593 4.308098 2.892530 1.095171
12 H 4.309035 4.323289 5.339598 4.314719 1.092966
13 H 3.289151 2.928833 4.344373 3.431074 1.095311
14 H 4.706155 5.090141 5.365785 5.090286 3.077703
11 12 13 14
11 H 0.000000
12 H 1.769168 0.000000
13 H 1.764968 1.769130 0.000000
14 H 3.836713 2.843975 3.809889 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.016733 -1.170093 0.000545
2 6 0 0.213164 -0.696390 -0.000065
3 6 0 0.239927 0.734262 -0.000689
4 8 0 -1.852682 -0.044440 0.000273
5 6 0 -1.080454 1.062375 -0.000420
6 6 0 1.383462 -1.627480 -0.000233
7 1 0 2.010497 -1.463321 0.882060
8 1 0 1.037920 -2.662911 0.001897
9 1 0 2.007707 -1.466318 -0.885115
10 6 0 1.444227 1.622041 0.000483
11 1 0 2.082971 1.425177 -0.867071
12 1 0 1.153865 2.675343 -0.028141
13 1 0 2.053326 1.465160 0.897195
14 1 0 -1.609656 2.004205 -0.001277
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6602015 3.2158579 1.7490833
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8306466565 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8254388424 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -324.000882183 A.U. after 10 cycles
Convg = 0.5335D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7120861918D-01 E2= -0.4408605387D-01
alpha-beta T2 = 0.3904377158D+00 E2= -0.2432984976D+00
beta-beta T2 = 0.7120861918D-01 E2= -0.4408605387D-01
E2(B2PLYPD) = -0.3314706053D+00 E(B2PLYPD) = -0.32433235278793D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.55D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.41D-04 Max=1.75D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.91D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.01D-06 Max=7.43D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-06 Max=1.49D-05
LinEq1: Iter= 9 NonCon= 1 RMS=8.20D-07 Max=2.46D-05
LinEq1: Iter= 10 NonCon= 1 RMS=4.55D-07 Max=5.00D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.78D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.51D-08 Max=6.32D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.98D-08 Max=1.48D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.59D-09 Max=4.98D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-09 Max=1.12D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.78D-10 Max=5.02D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.91D-11 Max=8.21D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000019909 0.000139951 -0.000013392
2 6 -0.000080821 0.000092469 0.000077741
3 6 -0.000011841 -0.000123793 0.000017056
4 8 0.000048148 -0.000231022 -0.000000655
5 6 0.000056158 0.000104490 -0.000052623
6 6 0.000031724 -0.000008502 -0.000028992
7 1 -0.000009936 0.000004817 0.000004381
8 1 0.000014514 -0.000017035 0.000000380
9 1 -0.000020954 -0.000003357 0.000013665
10 6 -0.000013275 0.000041102 -0.000014736
11 1 -0.000002787 -0.000021046 -0.000019401
12 1 -0.000004310 0.000000784 0.000025361
13 1 0.000011918 0.000025617 -0.000016176
14 1 0.000001371 -0.000004474 0.000007392
-------------------------------------------------------------------
Cartesian Forces: Max 0.000231022 RMS 0.000057213
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000235024 RMS 0.000051701
Search for a local minimum.
Step number 23 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 19 20 21 22 23
DE= -4.12D-06 DEPred=-3.51D-06 R= 1.18D+00
SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.7065D+00 9.5308D-02
Trust test= 1.18D+00 RLast= 3.18D-02 DXMaxT set to 1.01D+00
Eigenvalues --- 0.00129 0.00818 0.01081 0.01515 0.04271
Eigenvalues --- 0.07283 0.07309 0.07486 0.07506 0.08040
Eigenvalues --- 0.14410 0.15683 0.15996 0.16029 0.16065
Eigenvalues --- 0.16146 0.16792 0.18165 0.24615 0.26558
Eigenvalues --- 0.32281 0.34295 0.34300 0.34332 0.34400
Eigenvalues --- 0.34412 0.34460 0.34911 0.35905 0.37944
Eigenvalues --- 0.48605 0.51974 0.67798 0.85177 2.07496
Eigenvalues --- 7.946011000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21
RFO step: Lambda=-2.03147112D-07.
DIIS coeffs: 1.48393 -0.65987 0.17594
Iteration 1 RMS(Cart)= 0.00333884 RMS(Int)= 0.00000803
Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000016
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49060 0.00004 -0.00003 -0.00001 -0.00005 2.49055
R2 2.64960 0.00024 0.00055 0.00013 0.00068 2.65028
R3 2.70402 -0.00004 0.00005 0.00009 0.00014 2.70416
R4 2.82609 -0.00003 -0.00007 0.00001 -0.00006 2.82602
R5 2.57104 -0.00002 -0.00002 0.00000 -0.00002 2.57102
R6 2.82733 0.00000 0.00001 -0.00001 0.00000 2.82733
R7 2.04152 0.00000 0.00003 0.00000 0.00003 2.04155
R8 2.06885 0.00001 0.00005 0.00000 0.00005 2.06890
R9 2.06277 0.00000 -0.00001 0.00000 0.00000 2.06276
R10 2.06894 0.00000 -0.00004 0.00000 -0.00004 2.06891
R11 2.06957 0.00001 0.00000 0.00003 0.00004 2.06961
R12 2.06541 0.00000 0.00001 -0.00001 0.00001 2.06541
R13 2.06984 -0.00001 -0.00001 -0.00002 -0.00004 2.06980
A1 1.84192 0.00004 0.00015 -0.00010 0.00005 1.84197
A2 1.95715 -0.00013 -0.00007 0.00003 -0.00004 1.95711
A3 2.10189 0.00004 -0.00014 -0.00008 -0.00021 2.10168
A4 2.22414 0.00009 0.00021 0.00005 0.00025 2.22440
A5 1.79566 -0.00015 -0.00006 -0.00001 -0.00008 1.79558
A6 2.22474 0.00000 0.00012 -0.00017 -0.00005 2.22469
A7 2.26279 0.00015 -0.00005 0.00018 0.00013 2.26292
A8 2.32628 0.00000 -0.00030 0.00007 -0.00023 2.32605
A9 1.93345 0.00001 0.00016 -0.00009 0.00008 1.93352
A10 1.92075 -0.00003 -0.00022 0.00003 -0.00019 1.92056
A11 1.93331 0.00001 -0.00010 0.00011 0.00001 1.93332
A12 1.89860 0.00001 -0.00009 0.00001 -0.00008 1.89852
A13 1.87834 -0.00001 0.00001 -0.00011 -0.00010 1.87824
A14 1.89832 0.00002 0.00024 0.00006 0.00030 1.89862
A15 1.94140 0.00000 -0.00002 0.00013 0.00011 1.94151
A16 1.93690 0.00001 -0.00005 0.00005 0.00000 1.93690
A17 1.94257 -0.00002 0.00004 -0.00019 -0.00015 1.94242
A18 1.88329 0.00000 -0.00003 -0.00001 -0.00003 1.88326
A19 1.87386 0.00001 0.00004 0.00000 0.00003 1.87389
A20 1.88305 0.00001 0.00002 0.00003 0.00004 1.88310
D1 0.00005 0.00000 -0.00013 -0.00012 -0.00024 -0.00020
D2 -3.14140 0.00001 -0.00035 0.00034 -0.00001 -3.14141
D3 -0.00002 0.00002 0.00020 0.00006 0.00026 0.00024
D4 3.13995 0.00002 -0.00027 0.00111 0.00084 3.14079
D5 3.14142 0.00001 0.00044 -0.00044 0.00001 3.14143
D6 -0.00180 0.00001 -0.00003 0.00061 0.00058 -0.00121
D7 -2.10191 0.00000 0.00595 0.00003 0.00599 -2.09592
D8 -0.00165 0.00000 0.00581 0.00000 0.00581 0.00416
D9 2.09817 0.00001 0.00590 0.00016 0.00606 2.10423
D10 1.03985 0.00001 0.00569 0.00057 0.00626 1.04611
D11 3.14011 0.00001 0.00554 0.00054 0.00608 -3.13699
D12 -1.04326 0.00002 0.00564 0.00070 0.00633 -1.03693
D13 -3.14081 0.00000 -0.00044 0.00059 0.00015 -3.14066
D14 0.00246 -0.00001 0.00005 -0.00049 -0.00044 0.00201
D15 1.01745 0.00002 0.00197 0.00172 0.00369 1.02114
D16 3.11439 0.00003 0.00189 0.00183 0.00372 3.11811
D17 -1.07137 0.00003 0.00191 0.00176 0.00368 -1.06770
D18 -2.12620 0.00002 0.00138 0.00304 0.00442 -2.12178
D19 -0.02926 0.00003 0.00130 0.00315 0.00445 -0.02481
D20 2.06817 0.00003 0.00132 0.00309 0.00441 2.07257
Item Value Threshold Converged?
Maximum Force 0.000235 0.000450 YES
RMS Force 0.000052 0.000300 YES
Maximum Displacement 0.009776 0.001800 NO
RMS Displacement 0.003339 0.001200 NO
Predicted change in Energy=-4.723578D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528253 0.438308 -0.187702
2 6 0 0.226965 0.615200 -0.076638
3 6 0 -0.479390 -0.625441 0.021173
4 8 0 1.721810 -0.950562 -0.165704
5 6 0 0.518374 -1.548242 -0.041564
6 6 0 -0.351354 1.994265 -0.064273
7 1 0 -0.893926 2.179629 0.868399
8 1 0 0.444907 2.734669 -0.160662
9 1 0 -1.057592 2.126540 -0.890323
10 6 0 -1.955918 -0.823597 0.159352
11 1 0 -2.497035 -0.371774 -0.678795
12 1 0 -2.207059 -1.886955 0.187279
13 1 0 -2.334569 -0.364124 1.078683
14 1 0 0.531209 -2.628129 -0.012997
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317943 0.000000
3 C 2.281627 1.430978 0.000000
4 O 1.402465 2.166589 2.232915 0.000000
5 C 2.233292 2.183262 1.360525 1.349404 0.000000
6 C 2.443186 1.495468 2.624224 3.602819 3.647779
7 H 3.164570 2.144046 2.959401 4.208271 4.088967
8 H 2.539221 2.132300 3.489660 3.900184 4.285196
9 H 3.167080 2.143902 2.956103 4.209359 4.087552
10 C 3.721867 2.625035 1.496160 3.694248 2.586039
11 H 4.135256 2.959204 2.150626 4.289162 3.298913
12 H 4.415881 3.500701 2.145657 4.054311 2.755917
13 H 4.143551 2.975785 2.151348 4.283295 3.285783
14 H 3.229188 3.258189 2.243487 2.062785 1.080341
6 7 8 9 10
6 C 0.000000
7 H 1.094816 0.000000
8 H 1.091568 1.777501 0.000000
9 H 1.094819 1.767119 1.777562 0.000000
10 C 3.250381 3.263425 4.304372 3.257624 0.000000
11 H 3.252649 3.387245 4.309695 2.891075 1.095190
12 H 4.309383 4.327279 5.339793 4.311686 1.092969
13 H 3.286561 2.930930 4.343268 3.422143 1.095290
14 H 4.706173 5.091405 5.365524 5.089289 3.077635
11 12 13 14
11 H 0.000000
12 H 1.769164 0.000000
13 H 1.764988 1.769144 0.000000
14 H 3.834668 2.843863 3.811845 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.016093 -1.170539 0.000238
2 6 0 0.213572 -0.696303 0.000059
3 6 0 0.239650 0.734437 -0.000391
4 8 0 -1.852807 -0.045008 0.000171
5 6 0 -1.080901 1.061813 -0.000140
6 6 0 1.384054 -1.627108 -0.000162
7 1 0 2.007631 -1.467302 0.885408
8 1 0 1.038547 -2.662544 -0.004413
9 1 0 2.011782 -1.461330 -0.881696
10 6 0 1.443574 1.622728 0.000256
11 1 0 2.080123 1.428912 -0.869618
12 1 0 1.152688 2.675992 -0.024279
13 1 0 2.055054 1.463229 0.894858
14 1 0 -1.610417 2.003486 -0.001024
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6598102 3.2158539 1.7489918
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8243340449 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8191268698 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
SCF Done: E(RB2PLYPD) = -324.000878763 A.U. after 8 cycles
Convg = 0.6361D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121124359D-01 E2= -0.4408629276D-01
alpha-beta T2 = 0.3904543402D+00 E2= -0.2433021937D+00
beta-beta T2 = 0.7121124359D-01 E2= -0.4408629276D-01
E2(B2PLYPD) = -0.3314747792D+00 E(B2PLYPD) = -0.32433235354231D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.55D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.92D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.46D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-06 Max=7.38D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=1.41D-05
LinEq1: Iter= 9 NonCon= 1 RMS=7.44D-07 Max=2.18D-05
LinEq1: Iter= 10 NonCon= 1 RMS=4.20D-07 Max=4.21D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.91D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.49D-08 Max=6.29D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.59D-09 Max=4.98D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-09 Max=1.10D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.01D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.92D-11 Max=8.26D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.000071334 0.000047120 -0.000003428
2 6 -0.000064116 -0.000014042 0.000017903
3 6 0.000006049 -0.000049764 0.000016299
4 8 0.000031635 0.000023910 0.000003350
5 6 -0.000036845 -0.000037374 -0.000055002
6 6 0.000012807 -0.000004392 0.000004439
7 1 -0.000006781 0.000000794 -0.000000024
8 1 0.000000042 -0.000002945 0.000002672
9 1 -0.000003948 0.000001160 -0.000000973
10 6 -0.000002148 0.000031640 0.000004516
11 1 0.000005710 -0.000016217 -0.000014346
12 1 -0.000004708 0.000002120 0.000022917
13 1 -0.000000642 0.000020557 -0.000010996
14 1 -0.000008388 -0.000002567 0.000012673
-------------------------------------------------------------------
Cartesian Forces: Max 0.000071334 RMS 0.000024512
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000202627 RMS 0.000049315
Search for a local minimum.
Step number 24 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 19 20 21 22 23
24
DE= -7.54D-07 DEPred=-4.72D-07 R= 1.60D+00
Trust test= 1.60D+00 RLast= 1.80D-02 DXMaxT set to 1.01D+00
Eigenvalues --- 0.00128 0.00427 0.01084 0.01561 0.04271
Eigenvalues --- 0.07289 0.07295 0.07479 0.07514 0.08121
Eigenvalues --- 0.13720 0.15791 0.16007 0.16059 0.16157
Eigenvalues --- 0.16178 0.17034 0.17684 0.25086 0.26286
Eigenvalues --- 0.32303 0.34295 0.34302 0.34333 0.34403
Eigenvalues --- 0.34414 0.34459 0.34933 0.35891 0.37956
Eigenvalues --- 0.48459 0.54307 0.68392 0.85745 2.21016
Eigenvalues --- 8.446971000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21
RFO step: Lambda=-1.03549092D-07.
DIIS coeffs: 1.45201 -0.33662 -0.16510 0.04971
Iteration 1 RMS(Cart)= 0.00275856 RMS(Int)= 0.00000578
Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000004
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49055 0.00009 -0.00001 -0.00005 -0.00006 2.49049
R2 2.65028 -0.00002 0.00042 0.00011 0.00052 2.65080
R3 2.70416 0.00006 0.00007 0.00002 0.00009 2.70424
R4 2.82602 -0.00001 -0.00005 0.00003 -0.00002 2.82601
R5 2.57102 0.00000 -0.00001 -0.00002 -0.00003 2.57099
R6 2.82733 0.00000 0.00000 0.00000 0.00000 2.82733
R7 2.04155 0.00000 0.00002 0.00000 0.00002 2.04157
R8 2.06890 0.00000 0.00004 0.00000 0.00004 2.06894
R9 2.06276 0.00000 0.00000 -0.00001 -0.00001 2.06276
R10 2.06891 0.00000 -0.00002 0.00000 -0.00002 2.06888
R11 2.06961 0.00000 0.00002 0.00001 0.00003 2.06964
R12 2.06541 0.00000 0.00001 0.00000 0.00000 2.06541
R13 2.06980 0.00000 -0.00002 -0.00001 -0.00003 2.06977
A1 1.84197 0.00009 0.00005 -0.00002 0.00003 1.84200
A2 1.95711 0.00020 -0.00004 0.00005 0.00001 1.95712
A3 2.10168 -0.00010 -0.00013 -0.00001 -0.00014 2.10154
A4 2.22440 -0.00010 0.00017 -0.00004 0.00013 2.22452
A5 1.79558 0.00015 -0.00005 0.00004 -0.00001 1.79557
A6 2.22469 -0.00014 -0.00005 -0.00008 -0.00013 2.22455
A7 2.26292 -0.00001 0.00010 0.00004 0.00014 2.26306
A8 2.32605 -0.00002 -0.00017 0.00000 -0.00017 2.32588
A9 1.93352 0.00000 0.00008 0.00000 0.00008 1.93360
A10 1.92056 0.00000 -0.00015 0.00004 -0.00011 1.92045
A11 1.93332 0.00000 -0.00002 0.00000 -0.00001 1.93331
A12 1.89852 0.00000 -0.00005 0.00001 -0.00004 1.89848
A13 1.87824 0.00000 -0.00005 -0.00003 -0.00009 1.87815
A14 1.89862 0.00000 0.00020 -0.00002 0.00017 1.89879
A15 1.94151 -0.00001 0.00003 0.00002 0.00005 1.94156
A16 1.93690 0.00001 0.00001 0.00001 0.00002 1.93692
A17 1.94242 0.00000 -0.00007 -0.00003 -0.00009 1.94233
A18 1.88326 0.00000 -0.00002 0.00000 -0.00002 1.88323
A19 1.87389 0.00000 0.00003 -0.00001 0.00002 1.87391
A20 1.88310 0.00000 0.00002 0.00001 0.00003 1.88313
D1 -0.00020 -0.00001 -0.00013 0.00004 -0.00009 -0.00029
D2 -3.14141 -0.00001 -0.00009 -0.00024 -0.00033 3.14144
D3 0.00024 -0.00001 0.00015 -0.00004 0.00012 0.00036
D4 3.14079 -0.00001 0.00030 -0.00018 0.00012 3.14090
D5 3.14143 0.00000 0.00011 0.00027 0.00038 -3.14138
D6 -0.00121 0.00000 0.00025 0.00013 0.00038 -0.00084
D7 -2.09592 0.00000 0.00413 -0.00095 0.00318 -2.09274
D8 0.00416 0.00000 0.00402 -0.00091 0.00310 0.00727
D9 2.10423 0.00000 0.00416 -0.00091 0.00324 2.10747
D10 1.04611 -0.00001 0.00418 -0.00129 0.00290 1.04901
D11 -3.13699 -0.00001 0.00407 -0.00125 0.00282 -3.13417
D12 -1.03693 0.00000 0.00421 -0.00124 0.00296 -1.03396
D13 -3.14066 -0.00001 -0.00003 -0.00038 -0.00041 -3.14107
D14 0.00201 -0.00001 -0.00018 -0.00023 -0.00041 0.00160
D15 1.02114 0.00002 0.00210 0.00322 0.00532 1.02646
D16 3.11811 0.00002 0.00210 0.00324 0.00534 3.12345
D17 -1.06770 0.00002 0.00209 0.00324 0.00533 -1.06237
D18 -2.12178 0.00002 0.00229 0.00303 0.00532 -2.11646
D19 -0.02481 0.00002 0.00229 0.00305 0.00534 -0.01947
D20 2.07257 0.00002 0.00228 0.00305 0.00533 2.07790
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000049 0.000300 YES
Maximum Displacement 0.008241 0.001800 NO
RMS Displacement 0.002759 0.001200 NO
Predicted change in Energy=-3.603339D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528189 0.438451 -0.187392
2 6 0 0.226907 0.615212 -0.076419
3 6 0 -0.479424 -0.625548 0.020744
4 8 0 1.721916 -0.950683 -0.165878
5 6 0 0.518400 -1.548249 -0.042129
6 6 0 -0.351276 1.994315 -0.063214
7 1 0 -0.891286 2.180311 0.870844
8 1 0 0.444849 2.734523 -0.162140
9 1 0 -1.059826 2.126150 -0.887337
10 6 0 -1.955999 -0.823640 0.158501
11 1 0 -2.496563 -0.376135 -0.682333
12 1 0 -2.206754 -1.886949 0.191390
13 1 0 -2.335603 -0.359821 1.075235
14 1 0 0.531142 -2.628150 -0.013646
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317913 0.000000
3 C 2.281650 1.431025 0.000000
4 O 1.402743 2.166814 2.233034 0.000000
5 C 2.233328 2.183280 1.360509 1.349389 0.000000
6 C 2.443056 1.495458 2.624339 3.603009 3.647813
7 H 3.163510 2.144107 2.960599 4.207938 4.089364
8 H 2.538938 2.132211 3.489671 3.900212 4.285084
9 H 3.167976 2.143875 2.955219 4.210165 4.087344
10 C 3.721839 2.624988 1.496158 3.694377 2.586109
11 H 4.136079 2.960945 2.150668 4.288636 3.297532
12 H 4.415966 3.500748 2.145674 4.054464 2.756032
13 H 4.142506 2.973795 2.151270 4.284033 3.287279
14 H 3.229293 3.258205 2.243399 2.062768 1.080351
6 7 8 9 10
6 C 0.000000
7 H 1.094838 0.000000
8 H 1.091563 1.777488 0.000000
9 H 1.094807 1.767071 1.777660 0.000000
10 C 3.250410 3.265696 4.304348 3.255482 0.000000
11 H 3.256470 3.394804 4.312621 2.892693 1.095204
12 H 4.309504 4.328362 5.339848 4.310923 1.092970
13 H 3.282617 2.929180 4.340158 3.414579 1.095276
14 H 4.706198 5.091849 5.365422 5.088996 3.077622
11 12 13 14
11 H 0.000000
12 H 1.769163 0.000000
13 H 1.764998 1.769154 0.000000
14 H 3.832194 2.843852 3.814342 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.015628 -1.170890 0.000058
2 6 0 0.213836 -0.696219 -0.000070
3 6 0 0.239411 0.734577 -0.000416
4 8 0 -1.852949 -0.045465 0.000181
5 6 0 -1.081241 1.061475 -0.000007
6 6 0 1.384520 -1.626753 -0.000032
7 1 0 2.006285 -1.468932 0.887194
8 1 0 1.039150 -2.662212 -0.007342
9 1 0 2.014062 -1.458723 -0.879830
10 6 0 1.443142 1.623128 0.000174
11 1 0 2.076932 1.433278 -0.872602
12 1 0 1.151979 2.676432 -0.018807
13 1 0 2.057502 1.459797 0.892090
14 1 0 -1.610940 2.003057 -0.000442
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6596934 3.2157163 1.7489235
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8177500321 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8125430187 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
SCF Done: E(RB2PLYPD) = -324.000872849 A.U. after 7 cycles
Convg = 0.8794D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121494626D-01 E2= -0.4408681972D-01
alpha-beta T2 = 0.3904778615D+00 E2= -0.2433075501D+00
beta-beta T2 = 0.7121494626D-01 E2= -0.4408681972D-01
E2(B2PLYPD) = -0.3314811896D+00 E(B2PLYPD) = -0.32433235403898D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.93D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.96D-06 Max=7.35D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=1.36D-05
LinEq1: Iter= 9 NonCon= 1 RMS=6.85D-07 Max=1.94D-05
LinEq1: Iter= 10 NonCon= 1 RMS=3.85D-07 Max=3.66D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=3.04D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.47D-08 Max=6.24D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.98D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.10D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.00D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.29D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.000136755 -0.000044995 -0.000006863
2 6 -0.000055530 -0.000068823 0.000006726
3 6 0.000016522 0.000001283 0.000042639
4 8 -0.000046030 0.000173035 0.000004182
5 6 -0.000039489 -0.000087089 -0.000042575
6 6 -0.000004366 -0.000006117 0.000007550
7 1 0.000000055 -0.000008118 -0.000002956
8 1 -0.000006393 0.000006699 0.000003185
9 1 0.000005499 0.000007543 -0.000010290
10 6 0.000001570 0.000021048 -0.000005036
11 1 0.000002156 -0.000012647 -0.000009572
12 1 -0.000004718 0.000002487 0.000017605
13 1 0.000000871 0.000015909 -0.000007766
14 1 -0.000006902 -0.000000214 0.000003170
-------------------------------------------------------------------
Cartesian Forces: Max 0.000173035 RMS 0.000042449
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000204796 RMS 0.000057386
Search for a local minimum.
Step number 25 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 19 20 21 22 23
24 25
DE= -4.97D-07 DEPred=-3.60D-07 R= 1.38D+00
Trust test= 1.38D+00 RLast= 1.51D-02 DXMaxT set to 1.01D+00
Eigenvalues --- 0.00128 0.00235 0.01088 0.01581 0.04286
Eigenvalues --- 0.07239 0.07306 0.07486 0.07521 0.08102
Eigenvalues --- 0.12873 0.15863 0.16008 0.16064 0.16152
Eigenvalues --- 0.16430 0.17128 0.17614 0.24925 0.26275
Eigenvalues --- 0.32314 0.34296 0.34303 0.34353 0.34401
Eigenvalues --- 0.34416 0.34460 0.35015 0.35929 0.37968
Eigenvalues --- 0.48659 0.58091 0.69544 0.86135 2.28461
Eigenvalues --- 8.115351000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21
RFO step: Lambda=-1.45369708D-07.
DIIS coeffs: 3.91415 -3.01786 -0.88953 1.34413 -0.35088
Iteration 1 RMS(Cart)= 0.00618128 RMS(Int)= 0.00003336
Iteration 2 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000025
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49049 0.00007 -0.00006 0.00005 -0.00002 2.49048
R2 2.65080 -0.00018 0.00031 -0.00009 0.00022 2.65102
R3 2.70424 0.00007 0.00013 -0.00016 -0.00003 2.70421
R4 2.82601 0.00000 0.00008 -0.00009 -0.00001 2.82600
R5 2.57099 0.00003 -0.00004 0.00001 -0.00003 2.57096
R6 2.82733 0.00000 -0.00002 -0.00001 -0.00003 2.82730
R7 2.04157 0.00000 0.00000 0.00000 -0.00001 2.04156
R8 2.06894 0.00000 0.00000 0.00000 0.00001 2.06895
R9 2.06276 0.00000 -0.00001 0.00000 -0.00002 2.06274
R10 2.06888 0.00001 0.00003 0.00001 0.00003 2.06892
R11 2.06964 0.00000 0.00007 -0.00001 0.00005 2.06969
R12 2.06541 0.00000 -0.00002 0.00001 0.00000 2.06541
R13 2.06977 0.00000 -0.00004 0.00000 -0.00004 2.06973
A1 1.84200 -0.00006 -0.00023 -0.00005 -0.00028 1.84172
A2 1.95712 0.00020 0.00018 0.00003 0.00020 1.95732
A3 2.10154 -0.00008 -0.00010 0.00009 0.00000 2.10154
A4 2.22452 -0.00012 -0.00008 -0.00012 -0.00020 2.22432
A5 1.79557 0.00020 0.00012 -0.00009 0.00004 1.79561
A6 2.22455 -0.00014 -0.00070 0.00009 -0.00060 2.22395
A7 2.26306 -0.00005 0.00058 -0.00001 0.00057 2.26363
A8 2.32588 -0.00001 0.00014 -0.00001 0.00013 2.32602
A9 1.93360 -0.00001 -0.00012 -0.00001 -0.00014 1.93346
A10 1.92045 0.00001 0.00015 -0.00012 0.00003 1.92048
A11 1.93331 0.00000 0.00017 -0.00004 0.00013 1.93344
A12 1.89848 0.00000 0.00006 0.00002 0.00009 1.89857
A13 1.87815 0.00000 -0.00026 0.00020 -0.00007 1.87809
A14 1.89879 -0.00001 -0.00001 -0.00004 -0.00005 1.89874
A15 1.94156 0.00000 0.00015 0.00001 0.00016 1.94172
A16 1.93692 0.00001 0.00019 -0.00001 0.00018 1.93710
A17 1.94233 -0.00001 -0.00035 -0.00001 -0.00036 1.94196
A18 1.88323 0.00000 0.00000 -0.00002 -0.00003 1.88321
A19 1.87391 0.00000 -0.00003 0.00004 0.00001 1.87392
A20 1.88313 0.00000 0.00005 0.00000 0.00005 1.88318
D1 -0.00029 0.00000 0.00003 0.00004 0.00007 -0.00021
D2 3.14144 -0.00001 -0.00024 0.00032 0.00008 3.14153
D3 0.00036 -0.00002 -0.00011 -0.00001 -0.00012 0.00024
D4 3.14090 -0.00001 0.00079 -0.00021 0.00059 3.14149
D5 -3.14138 -0.00001 0.00018 -0.00031 -0.00013 -3.14151
D6 -0.00084 -0.00001 0.00108 -0.00051 0.00058 -0.00026
D7 -2.09274 0.00000 -0.00358 -0.00118 -0.00476 -2.09750
D8 0.00727 0.00000 -0.00347 -0.00124 -0.00471 0.00255
D9 2.10747 0.00000 -0.00328 -0.00139 -0.00467 2.10280
D10 1.04901 -0.00001 -0.00389 -0.00086 -0.00475 1.04426
D11 -3.13417 -0.00001 -0.00379 -0.00092 -0.00470 -3.13887
D12 -1.03396 -0.00001 -0.00359 -0.00107 -0.00466 -1.03862
D13 -3.14107 0.00000 -0.00032 -0.00017 -0.00049 -3.14157
D14 0.00160 -0.00001 -0.00125 0.00003 -0.00122 0.00038
D15 1.02646 0.00001 0.01102 0.00166 0.01268 1.03914
D16 3.12345 0.00001 0.01124 0.00163 0.01287 3.13632
D17 -1.06237 0.00001 0.01120 0.00162 0.01281 -1.04955
D18 -2.11646 0.00002 0.01216 0.00141 0.01358 -2.10288
D19 -0.01947 0.00002 0.01239 0.00138 0.01377 -0.00570
D20 2.07790 0.00002 0.01234 0.00136 0.01371 2.09161
Item Value Threshold Converged?
Maximum Force 0.000205 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.024106 0.001800 NO
RMS Displacement 0.006181 0.001200 NO
Predicted change in Energy=-3.102242D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528202 0.438548 -0.188690
2 6 0 0.226998 0.614961 -0.076372
3 6 0 -0.479251 -0.625858 0.020377
4 8 0 1.721835 -0.950738 -0.168624
5 6 0 0.518447 -1.548546 -0.044345
6 6 0 -0.351431 1.993939 -0.061449
7 1 0 -0.894673 2.177202 0.871279
8 1 0 0.444887 2.734541 -0.155656
9 1 0 -1.057239 2.128010 -0.887586
10 6 0 -1.955870 -0.823170 0.158603
11 1 0 -2.495773 -0.386158 -0.688191
12 1 0 -2.206214 -1.886106 0.204146
13 1 0 -2.336577 -0.348379 1.069215
14 1 0 0.531336 -2.628458 -0.016480
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317903 0.000000
3 C 2.281784 1.431006 0.000000
4 O 1.402858 2.166670 2.232946 0.000000
5 C 2.233603 2.183284 1.360493 1.349431 0.000000
6 C 2.443042 1.495455 2.624190 3.602921 3.647764
7 H 3.164929 2.144011 2.958674 4.208505 4.088578
8 H 2.538946 2.132225 3.489599 3.900262 4.285165
9 H 3.166582 2.143980 2.956730 4.209376 4.087897
10 C 3.721734 2.624566 1.496143 3.694438 2.586427
11 H 4.137876 2.964801 2.150787 4.286831 3.294117
12 H 4.416356 3.500650 2.145786 4.055052 2.756714
13 H 4.139818 2.968553 2.150980 4.285532 3.291136
14 H 3.229539 3.258216 2.243446 2.062809 1.080348
6 7 8 9 10
6 C 0.000000
7 H 1.094841 0.000000
8 H 1.091553 1.777538 0.000000
9 H 1.094825 1.767047 1.777634 0.000000
10 C 3.249423 3.261331 4.303452 3.257531 0.000000
11 H 3.264333 3.400924 4.320861 2.903477 1.095232
12 H 4.308772 4.321537 5.339305 4.315687 1.092968
13 H 3.271950 2.914931 4.329116 3.405624 1.095253
14 H 4.706151 5.090774 5.365501 5.089831 3.078297
11 12 13 14
11 H 0.000000
12 H 1.769168 0.000000
13 H 1.765006 1.769165 0.000000
14 H 3.826551 2.844985 3.821311 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.015669 -1.171012 -0.000056
2 6 0 0.213679 -0.696067 0.000007
3 6 0 0.239223 0.734712 -0.000125
4 8 0 -1.852999 -0.045451 0.000050
5 6 0 -1.081410 1.061624 0.000043
6 6 0 1.384567 -1.626338 0.000012
7 1 0 2.008744 -1.465111 0.884934
8 1 0 1.039450 -2.661894 -0.002658
9 1 0 2.011695 -1.461354 -0.882106
10 6 0 1.443459 1.622551 0.000019
11 1 0 2.070245 1.441531 -0.879699
12 1 0 1.152998 2.676203 -0.005516
13 1 0 2.064643 1.449284 0.885280
14 1 0 -1.611220 2.003140 0.000018
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6608296 3.2152331 1.7490395
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8203311139 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8151227569 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -324.000869645 A.U. after 9 cycles
Convg = 0.8998D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121743032D-01 E2= -0.4408740280D-01
alpha-beta T2 = 0.3904901165D+00 E2= -0.2433105686D+00
beta-beta T2 = 0.7121743032D-01 E2= -0.4408740280D-01
E2(B2PLYPD) = -0.3314853742D+00 E(B2PLYPD) = -0.32433235501908D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.93D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.96D-06 Max=7.35D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=1.41D-05
LinEq1: Iter= 9 NonCon= 1 RMS=6.66D-07 Max=1.85D-05
LinEq1: Iter= 10 NonCon= 1 RMS=3.71D-07 Max=3.50D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=3.10D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.46D-08 Max=6.22D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.21D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.80D-10 Max=5.00D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.94D-11 Max=8.30D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.000074844 -0.000171583 0.000010307
2 6 -0.000057129 -0.000002441 -0.000017851
3 6 -0.000004134 0.000046023 0.000024202
4 8 0.000008298 0.000156364 -0.000005358
5 6 -0.000010528 -0.000025430 -0.000013471
6 6 -0.000020737 -0.000002604 0.000015578
7 1 0.000006967 -0.000002352 -0.000003647
8 1 -0.000003385 0.000011414 -0.000001862
9 1 0.000012172 0.000001153 -0.000006069
10 6 0.000001292 -0.000009322 -0.000000104
11 1 -0.000001334 -0.000005221 -0.000001366
12 1 -0.000000200 0.000000265 0.000004869
13 1 -0.000001085 0.000003288 -0.000003084
14 1 -0.000005043 0.000000448 -0.000002145
-------------------------------------------------------------------
Cartesian Forces: Max 0.000171583 RMS 0.000040302
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000154160 RMS 0.000029741
Search for a local minimum.
Step number 26 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 19 20 21 22 23
24 25 26
DE= -9.80D-07 DEPred=-3.10D-07 R= 3.16D+00
Trust test= 3.16D+00 RLast= 3.45D-02 DXMaxT set to 1.01D+00
Eigenvalues --- 0.00090 0.00157 0.01089 0.01585 0.04282
Eigenvalues --- 0.07224 0.07312 0.07494 0.07530 0.08090
Eigenvalues --- 0.12707 0.15803 0.16009 0.16061 0.16170
Eigenvalues --- 0.16386 0.16815 0.17643 0.24308 0.26541
Eigenvalues --- 0.32349 0.34298 0.34302 0.34360 0.34397
Eigenvalues --- 0.34409 0.34468 0.35033 0.35931 0.37957
Eigenvalues --- 0.48784 0.58004 0.70503 0.85145 2.09320
Eigenvalues --- 8.036201000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22
RFO step: Lambda=-4.90570655D-08.
DIIS coeffs: 1.33910 -0.31060 -0.24128 0.23539 -0.02260
Iteration 1 RMS(Cart)= 0.00225183 RMS(Int)= 0.00000407
Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49048 0.00008 -0.00002 0.00006 0.00003 2.49051
R2 2.65102 -0.00015 -0.00001 -0.00019 -0.00020 2.65081
R3 2.70421 0.00000 -0.00003 0.00006 0.00003 2.70424
R4 2.82600 0.00001 0.00002 0.00002 0.00003 2.82603
R5 2.57096 0.00001 -0.00001 0.00001 0.00000 2.57096
R6 2.82730 0.00000 -0.00001 0.00002 0.00001 2.82731
R7 2.04156 0.00000 -0.00001 0.00000 -0.00001 2.04156
R8 2.06895 -0.00001 -0.00001 -0.00002 -0.00002 2.06893
R9 2.06274 0.00001 -0.00001 0.00002 0.00001 2.06275
R10 2.06892 0.00000 0.00001 -0.00001 0.00000 2.06892
R11 2.06969 0.00000 0.00001 0.00000 0.00002 2.06970
R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541
R13 2.06973 0.00000 -0.00001 -0.00001 -0.00002 2.06971
A1 1.84172 0.00008 -0.00009 0.00011 0.00002 1.84174
A2 1.95732 0.00006 0.00008 -0.00009 -0.00002 1.95731
A3 2.10154 -0.00001 0.00003 0.00007 0.00011 2.10165
A4 2.22432 -0.00004 -0.00011 0.00002 -0.00009 2.22423
A5 1.79561 0.00004 0.00002 0.00000 0.00002 1.79563
A6 2.22395 0.00000 -0.00014 0.00009 -0.00005 2.22390
A7 2.26363 -0.00004 0.00011 -0.00009 0.00002 2.26365
A8 2.32602 -0.00001 0.00007 -0.00003 0.00005 2.32606
A9 1.93346 0.00000 -0.00005 0.00001 -0.00004 1.93342
A10 1.92048 0.00002 0.00004 0.00004 0.00009 1.92057
A11 1.93344 -0.00001 0.00003 -0.00004 0.00000 1.93343
A12 1.89857 0.00000 0.00004 -0.00001 0.00003 1.89859
A13 1.87809 0.00001 0.00000 0.00005 0.00005 1.87814
A14 1.89874 -0.00001 -0.00007 -0.00005 -0.00012 1.89862
A15 1.94172 0.00000 0.00005 0.00005 0.00010 1.94181
A16 1.93710 0.00000 0.00004 -0.00001 0.00003 1.93713
A17 1.94196 0.00000 -0.00008 -0.00003 -0.00012 1.94185
A18 1.88321 0.00000 -0.00001 -0.00001 -0.00002 1.88319
A19 1.87392 0.00000 0.00000 0.00000 0.00000 1.87391
A20 1.88318 0.00000 0.00001 0.00000 0.00001 1.88319
D1 -0.00021 0.00000 0.00006 0.00009 0.00016 -0.00005
D2 3.14153 0.00000 0.00001 -0.00004 -0.00004 3.14149
D3 0.00024 -0.00001 -0.00007 -0.00012 -0.00019 0.00005
D4 3.14149 -0.00001 0.00003 0.00014 0.00017 -3.14153
D5 -3.14151 -0.00001 -0.00001 0.00003 0.00002 -3.14149
D6 -0.00026 0.00000 0.00009 0.00029 0.00038 0.00012
D7 -2.09750 0.00000 -0.00252 0.00025 -0.00228 -2.09978
D8 0.00255 0.00000 -0.00248 0.00026 -0.00222 0.00033
D9 2.10280 0.00000 -0.00251 0.00020 -0.00231 2.10049
D10 1.04426 -0.00001 -0.00259 0.00009 -0.00250 1.04176
D11 -3.13887 0.00000 -0.00255 0.00010 -0.00244 -3.14132
D12 -1.03862 -0.00001 -0.00258 0.00004 -0.00254 -1.04116
D13 -3.14157 0.00000 -0.00023 0.00020 -0.00004 3.14158
D14 0.00038 0.00000 -0.00034 -0.00007 -0.00040 -0.00003
D15 1.03914 0.00000 0.00380 0.00048 0.00428 1.04342
D16 3.13632 0.00000 0.00385 0.00049 0.00434 3.14066
D17 -1.04955 0.00000 0.00383 0.00046 0.00429 -1.04526
D18 -2.10288 0.00001 0.00392 0.00081 0.00473 -2.09815
D19 -0.00570 0.00001 0.00397 0.00082 0.00479 -0.00091
D20 2.09161 0.00001 0.00395 0.00079 0.00474 2.09635
Item Value Threshold Converged?
Maximum Force 0.000154 0.000450 YES
RMS Force 0.000030 0.000300 YES
Maximum Displacement 0.008613 0.001800 NO
RMS Displacement 0.002252 0.001200 NO
Predicted change in Energy=-9.660912D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528225 0.438470 -0.189253
2 6 0 0.227050 0.614938 -0.076482
3 6 0 -0.479221 -0.625882 0.020301
4 8 0 1.721786 -0.950724 -0.169683
5 6 0 0.518378 -1.548628 -0.045139
6 6 0 -0.351431 1.993906 -0.060891
7 1 0 -0.896333 2.175960 0.871090
8 1 0 0.444982 2.734704 -0.152806
9 1 0 -1.055726 2.128999 -0.888153
10 6 0 -1.955834 -0.823096 0.158779
11 1 0 -2.495649 -0.389806 -0.689991
12 1 0 -2.205880 -1.885906 0.208704
13 1 0 -2.336925 -0.344604 1.067279
14 1 0 0.531254 -2.628543 -0.017525
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317921 0.000000
3 C 2.281797 1.431021 0.000000
4 O 1.402751 2.166615 2.232946 0.000000
5 C 2.233633 2.183317 1.360494 1.349515 0.000000
6 C 2.443147 1.495472 2.624160 3.602903 3.647789
7 H 3.165704 2.143985 2.957726 4.208790 4.088207
8 H 2.539180 2.132306 3.489650 3.900372 4.285314
9 H 3.165936 2.143993 2.957536 4.208975 4.088204
10 C 3.721739 2.624551 1.496147 3.694464 2.586446
11 H 4.138640 2.966310 2.150867 4.286270 3.292881
12 H 4.416405 3.500671 2.145811 4.055158 2.756769
13 H 4.139017 2.966964 2.150894 4.286093 3.292401
14 H 3.229553 3.258249 2.243466 2.062910 1.080345
6 7 8 9 10
6 C 0.000000
7 H 1.094829 0.000000
8 H 1.091560 1.777550 0.000000
9 H 1.094826 1.767073 1.777565 0.000000
10 C 3.249287 3.259488 4.303364 3.259006 0.000000
11 H 3.267342 3.402637 4.324170 2.908096 1.095240
12 H 4.308666 4.318845 5.339269 4.318033 1.092969
13 H 3.268576 2.909818 4.325477 3.403512 1.095243
14 H 4.706172 5.090274 5.365647 5.090256 3.078365
11 12 13 14
11 H 0.000000
12 H 1.769162 0.000000
13 H 1.765003 1.769162 0.000000
14 H 3.824434 2.845100 3.823562 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 -1.015837 -1.170905 -0.000067
2 6 0 0.213581 -0.696094 -0.000030
3 6 0 0.239265 0.734696 0.000003
4 8 0 -1.853000 -0.045353 0.000014
5 6 0 -1.081329 1.061767 0.000046
6 6 0 1.384476 -1.626386 0.000039
7 1 0 2.009866 -1.463496 0.883783
8 1 0 1.039434 -2.661977 -0.000292
9 1 0 2.010335 -1.463058 -0.883289
10 6 0 1.443634 1.622362 -0.000027
11 1 0 2.068026 1.444465 -0.882092
12 1 0 1.153348 2.676076 -0.000938
13 1 0 2.067163 1.445757 0.882911
14 1 0 -1.611068 2.003321 0.000093
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6609881 3.2151159 1.7490415
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8199970202 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8147884267 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
SCF Done: E(RB2PLYPD) = -324.000869696 A.U. after 7 cycles
Convg = 0.6204D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121738232D-01 E2= -0.4408740674D-01
alpha-beta T2 = 0.3904907929D+00 E2= -0.2433106286D+00
beta-beta T2 = 0.7121738232D-01 E2= -0.4408740674D-01
E2(B2PLYPD) = -0.3314854421D+00 E(B2PLYPD) = -0.32433235513776D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.93D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-06 Max=7.37D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=1.36D-05
LinEq1: Iter= 9 NonCon= 1 RMS=6.94D-07 Max=1.98D-05
LinEq1: Iter= 10 NonCon= 1 RMS=3.91D-07 Max=3.73D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=3.02D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.48D-08 Max=6.25D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.40D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.80D-10 Max=5.00D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.28D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.000040932 -0.000132485 0.000006361
2 6 -0.000054783 0.000001271 0.000005111
3 6 -0.000000929 0.000047845 -0.000002314
4 8 -0.000017589 0.000078858 -0.000003748
5 6 0.000027305 0.000018858 -0.000004547
6 6 -0.000004908 -0.000005847 -0.000000295
7 1 0.000003347 -0.000000833 -0.000000499
8 1 0.000000210 0.000002092 -0.000000860
9 1 0.000003451 0.000000181 -0.000001710
10 6 0.000002757 -0.000010759 0.000003090
11 1 -0.000000139 -0.000000956 0.000000182
12 1 0.000001747 -0.000000070 0.000000843
13 1 -0.000001812 0.000000484 -0.000000536
14 1 0.000000411 0.000001360 -0.000001077
-------------------------------------------------------------------
Cartesian Forces: Max 0.000132485 RMS 0.000027814
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000090732 RMS 0.000025289
Search for a local minimum.
Step number 27 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 19 20 21 22 23
24 25 26 27
DE= -1.19D-07 DEPred=-9.66D-08 R= 1.23D+00
Trust test= 1.23D+00 RLast= 1.26D-02 DXMaxT set to 1.01D+00
Eigenvalues --- 0.00085 0.00133 0.01101 0.01600 0.04283
Eigenvalues --- 0.07223 0.07314 0.07483 0.07512 0.07969
Eigenvalues --- 0.13503 0.15658 0.16008 0.16045 0.16110
Eigenvalues --- 0.16223 0.16769 0.17754 0.24276 0.26400
Eigenvalues --- 0.32297 0.34292 0.34300 0.34328 0.34402
Eigenvalues --- 0.34410 0.34459 0.35080 0.35919 0.37938
Eigenvalues --- 0.47143 0.49526 0.66103 0.84771 2.10008
Eigenvalues --- 8.366951000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23
RFO step: Lambda=-2.64052691D-08.
DIIS coeffs: 1.47541 -0.54628 -0.09681 0.26443 -0.09675
Iteration 1 RMS(Cart)= 0.00050269 RMS(Int)= 0.00000018
Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49051 0.00003 0.00002 0.00004 0.00006 2.49057
R2 2.65081 -0.00008 -0.00013 -0.00011 -0.00025 2.65057
R3 2.70424 -0.00006 0.00001 -0.00008 -0.00007 2.70417
R4 2.82603 0.00000 0.00001 -0.00003 -0.00001 2.82602
R5 2.57096 0.00001 0.00001 0.00001 0.00002 2.57098
R6 2.82731 0.00000 0.00001 -0.00001 0.00000 2.82731
R7 2.04156 0.00000 0.00000 0.00000 0.00000 2.04155
R8 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892
R9 2.06275 0.00000 0.00001 0.00000 0.00001 2.06275
R10 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892
R11 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970
R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541
R13 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971
A1 1.84174 -0.00002 0.00003 0.00001 0.00004 1.84178
A2 1.95731 -0.00009 -0.00003 -0.00002 -0.00005 1.95726
A3 2.10165 0.00005 0.00005 0.00000 0.00006 2.10170
A4 2.22423 0.00004 -0.00003 0.00002 -0.00001 2.22423
A5 1.79563 -0.00008 0.00000 -0.00001 0.00000 1.79563
A6 2.22390 0.00006 0.00004 0.00004 0.00008 2.22398
A7 2.26365 0.00002 -0.00004 -0.00003 -0.00007 2.26358
A8 2.32606 0.00000 0.00002 0.00000 0.00002 2.32608
A9 1.93342 0.00000 -0.00002 0.00000 -0.00001 1.93341
A10 1.92057 0.00000 0.00004 -0.00002 0.00002 1.92058
A11 1.93343 0.00000 -0.00001 0.00001 0.00000 1.93343
A12 1.89859 0.00000 0.00001 0.00000 0.00000 1.89860
A13 1.87814 0.00000 0.00004 0.00000 0.00004 1.87818
A14 1.89862 0.00000 -0.00005 0.00001 -0.00004 1.89858
A15 1.94181 0.00000 0.00004 -0.00002 0.00002 1.94183
A16 1.93713 0.00000 0.00000 -0.00001 -0.00002 1.93711
A17 1.94185 0.00000 -0.00003 0.00002 0.00000 1.94185
A18 1.88319 0.00000 -0.00001 0.00001 0.00000 1.88319
A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87392
A20 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319
D1 -0.00005 0.00000 0.00006 -0.00001 0.00005 -0.00001
D2 3.14149 0.00000 0.00003 0.00010 0.00013 -3.14157
D3 0.00005 0.00000 -0.00008 0.00003 -0.00004 0.00001
D4 -3.14153 0.00000 0.00010 -0.00018 -0.00008 3.14157
D5 -3.14149 0.00000 -0.00004 -0.00009 -0.00013 3.14157
D6 0.00012 0.00000 0.00013 -0.00030 -0.00017 -0.00005
D7 -2.09978 0.00000 -0.00070 0.00009 -0.00061 -2.10039
D8 0.00033 0.00000 -0.00068 0.00007 -0.00060 -0.00027
D9 2.10049 0.00000 -0.00073 0.00008 -0.00065 2.09984
D10 1.04176 0.00000 -0.00073 0.00022 -0.00052 1.04124
D11 -3.14132 0.00000 -0.00071 0.00020 -0.00051 3.14136
D12 -1.04116 0.00000 -0.00076 0.00021 -0.00055 -1.04172
D13 3.14158 0.00000 0.00010 -0.00015 -0.00005 3.14153
D14 -0.00003 0.00000 -0.00008 0.00007 0.00000 -0.00003
D15 1.04342 0.00000 0.00060 0.00042 0.00102 1.04444
D16 3.14066 0.00000 0.00062 0.00040 0.00102 -3.14151
D17 -1.04526 0.00000 0.00059 0.00041 0.00100 -1.04426
D18 -2.09815 0.00000 0.00082 0.00014 0.00096 -2.09719
D19 -0.00091 0.00000 0.00084 0.00013 0.00096 0.00005
D20 2.09635 0.00000 0.00082 0.00013 0.00095 2.09730
Item Value Threshold Converged?
Maximum Force 0.000091 0.000450 YES
RMS Force 0.000025 0.000300 YES
Maximum Displacement 0.001872 0.001800 NO
RMS Displacement 0.000503 0.001200 YES
Predicted change in Energy=-1.745956D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528238 0.438385 -0.189276
2 6 0 0.227049 0.614952 -0.076440
3 6 0 -0.479242 -0.625824 0.020248
4 8 0 1.721718 -0.950690 -0.169909
5 6 0 0.518331 -1.548599 -0.045368
6 6 0 -0.351404 1.993923 -0.060802
7 1 0 -0.896778 2.175741 0.870942
8 1 0 0.445063 2.734740 -0.152126
9 1 0 -1.055241 2.129251 -0.888417
10 6 0 -1.955831 -0.823116 0.158861
11 1 0 -2.495704 -0.390637 -0.690286
12 1 0 -2.205717 -1.885920 0.209695
13 1 0 -2.337002 -0.343904 1.066947
14 1 0 0.531198 -2.628515 -0.017843
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317953 0.000000
3 C 2.281757 1.430986 0.000000
4 O 1.402619 2.166567 2.232918 0.000000
5 C 2.233546 2.183293 1.360504 1.349499 0.000000
6 C 2.443207 1.495464 2.624116 3.602845 3.647759
7 H 3.165939 2.143964 2.957496 4.208856 4.088138
8 H 2.539271 2.132313 3.489619 3.900329 4.285296
9 H 3.165783 2.143985 2.957682 4.208776 4.088207
10 C 3.721736 2.624571 1.496146 3.694419 2.586409
11 H 4.138888 2.966715 2.150881 4.286153 3.292598
12 H 4.416333 3.500655 2.145798 4.055059 2.756679
13 H 4.138858 2.966664 2.150890 4.286165 3.292637
14 H 3.229451 3.258224 2.243482 2.062901 1.080343
6 7 8 9 10
6 C 0.000000
7 H 1.094823 0.000000
8 H 1.091563 1.777550 0.000000
9 H 1.094827 1.767093 1.777541 0.000000
10 C 3.249330 3.259110 4.303411 3.259497 0.000000
11 H 3.268088 3.402983 4.325010 2.909300 1.095240
12 H 4.308693 4.318294 5.339293 4.318685 1.092969
13 H 3.268004 2.908827 4.324821 3.403359 1.095242
14 H 4.706142 5.090180 5.365628 5.090287 3.078312
11 12 13 14
11 H 0.000000
12 H 1.769161 0.000000
13 H 1.765003 1.769161 0.000000
14 H 3.823927 2.844982 3.823975 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.016014 -1.170739 -0.000011
2 6 0 -0.213515 -0.696124 -0.000012
3 6 0 -0.239370 0.734629 0.000011
4 8 0 1.852953 -0.045184 0.000003
5 6 0 1.081196 1.061856 0.000013
6 6 0 -1.384299 -1.626541 0.000006
7 1 0 -2.010071 -1.463322 -0.883401
8 1 0 -1.039157 -2.662103 -0.000260
9 1 0 -2.009780 -1.463698 0.883692
10 6 0 -1.443775 1.622244 -0.000006
11 1 0 -2.067702 1.445025 0.882524
12 1 0 -1.153514 2.675966 -0.000071
13 1 0 -2.067759 1.444933 -0.882479
14 1 0 1.610841 2.003460 -0.000021
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6610208 3.2151814 1.7490688
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8232903596 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8180818151 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the read-write file.
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
SCF Done: E(RB2PLYPD) = -324.000872719 A.U. after 16 cycles
Convg = 0.2752D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121564014D-01 E2= -0.4408719850D-01
alpha-beta T2 = 0.3904793278D+00 E2= -0.2433080573D+00
beta-beta T2 = 0.7121564014D-01 E2= -0.4408719850D-01
E2(B2PLYPD) = -0.3314824543D+00 E(B2PLYPD) = -0.32433235517317D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.92D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-06 Max=7.38D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=1.39D-05
LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-07 Max=2.10D-05
LinEq1: Iter= 10 NonCon= 1 RMS=4.10D-07 Max=4.00D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.95D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.49D-08 Max=6.27D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.41D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.01D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.27D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.000014384 -0.000064541 0.000000788
2 6 -0.000030920 0.000008342 -0.000001405
3 6 -0.000002899 0.000020884 0.000002356
4 8 0.000003564 0.000030891 -0.000000876
5 6 0.000010732 0.000011186 0.000000681
6 6 0.000004066 -0.000001260 -0.000000012
7 1 -0.000000312 0.000001685 0.000000429
8 1 0.000000764 -0.000000158 0.000000166
9 1 0.000000310 -0.000000895 0.000000867
10 6 0.000001216 -0.000007457 -0.000000872
11 1 -0.000001785 0.000000316 0.000000160
12 1 0.000001047 0.000000097 -0.000000239
13 1 -0.000000125 0.000000271 -0.000000448
14 1 -0.000000042 0.000000639 -0.000001594
-------------------------------------------------------------------
Cartesian Forces: Max 0.000064541 RMS 0.000013046
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000038896 RMS 0.000011914
Search for a local minimum.
Step number 28 out of a maximum of 63
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 19 20 21 22 23
24 25 26 27 28
DE= -3.54D-08 DEPred=-1.75D-08 R= 2.03D+00
Trust test= 2.03D+00 RLast= 2.83D-03 DXMaxT set to 1.01D+00
Eigenvalues --- 0.00093 0.00141 0.01132 0.01610 0.04264
Eigenvalues --- 0.07240 0.07251 0.07454 0.07510 0.07965
Eigenvalues --- 0.12780 0.15740 0.16011 0.16074 0.16129
Eigenvalues --- 0.16219 0.16790 0.17293 0.21859 0.25238
Eigenvalues --- 0.30794 0.33439 0.34302 0.34305 0.34402
Eigenvalues --- 0.34403 0.34416 0.34578 0.35097 0.35918
Eigenvalues --- 0.37989 0.49178 0.63953 0.84826 2.01950
Eigenvalues --- 8.284831000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24
RFO step: Lambda= 0.00000000D+00.
DIIS coeffs: 1.58051 -0.38472 -0.34374 0.22986 -0.08191
Iteration 1 RMS(Cart)= 0.00014138 RMS(Int)= 0.00000002
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49057 0.00002 0.00004 0.00001 0.00005 2.49062
R2 2.65057 -0.00003 -0.00017 -0.00002 -0.00019 2.65037
R3 2.70417 -0.00003 -0.00002 -0.00001 -0.00003 2.70414
R4 2.82602 0.00000 0.00000 -0.00001 -0.00001 2.82600
R5 2.57098 0.00000 0.00001 0.00000 0.00002 2.57100
R6 2.82731 0.00000 0.00000 0.00000 0.00000 2.82731
R7 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155
R8 2.06892 0.00000 -0.00001 0.00001 0.00000 2.06892
R9 2.06275 0.00000 0.00001 -0.00001 0.00000 2.06276
R10 2.06892 0.00000 -0.00001 0.00000 0.00000 2.06892
R11 2.06970 0.00000 0.00000 0.00000 0.00000 2.06971
R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541
R13 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971
A1 1.84178 0.00002 0.00007 0.00000 0.00007 1.84186
A2 1.95726 -0.00004 -0.00006 0.00000 -0.00006 1.95719
A3 2.10170 0.00002 0.00004 -0.00003 0.00001 2.10172
A4 2.22423 0.00002 0.00002 0.00003 0.00005 2.22428
A5 1.79563 -0.00004 0.00000 -0.00001 -0.00001 1.79562
A6 2.22398 0.00003 0.00011 0.00001 0.00012 2.22410
A7 2.26358 0.00001 -0.00011 0.00000 -0.00011 2.26347
A8 2.32608 0.00000 -0.00001 0.00001 -0.00001 2.32607
A9 1.93341 0.00000 0.00001 0.00001 0.00002 1.93343
A10 1.92058 0.00000 0.00001 -0.00001 0.00000 1.92058
A11 1.93343 0.00000 -0.00002 0.00001 -0.00001 1.93342
A12 1.89860 0.00000 -0.00001 0.00000 -0.00001 1.89859
A13 1.87818 0.00000 0.00004 -0.00003 0.00001 1.87819
A14 1.89858 0.00000 -0.00003 0.00002 0.00000 1.89858
A15 1.94183 0.00000 0.00001 0.00002 0.00003 1.94186
A16 1.93711 0.00000 -0.00003 0.00000 -0.00003 1.93708
A17 1.94185 0.00000 0.00002 -0.00001 0.00001 1.94185
A18 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319
A19 1.87392 0.00000 0.00000 0.00000 0.00000 1.87391
A20 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319
D1 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00002
D2 -3.14157 0.00000 0.00003 -0.00003 0.00000 -3.14157
D3 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00002
D4 3.14157 0.00000 -0.00009 0.00013 0.00003 -3.14158
D5 3.14157 0.00000 -0.00002 0.00002 0.00000 3.14157
D6 -0.00005 0.00000 -0.00008 0.00015 0.00007 0.00001
D7 -2.10039 0.00000 0.00016 0.00003 0.00019 -2.10020
D8 -0.00027 0.00000 0.00017 0.00003 0.00019 -0.00008
D9 2.09984 0.00000 0.00013 0.00005 0.00018 2.10002
D10 1.04124 0.00000 0.00015 0.00001 0.00016 1.04140
D11 3.14136 0.00000 0.00015 0.00001 0.00016 3.14152
D12 -1.04172 0.00000 0.00011 0.00003 0.00015 -1.04157
D13 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14156
D14 -0.00003 0.00000 0.00007 -0.00004 0.00003 -0.00001
D15 1.04444 0.00000 -0.00001 -0.00003 -0.00005 1.04439
D16 -3.14151 0.00000 -0.00003 -0.00002 -0.00005 -3.14155
D17 -1.04426 0.00000 -0.00004 -0.00003 -0.00006 -1.04432
D18 -2.09719 0.00000 -0.00009 0.00012 0.00003 -2.09716
D19 0.00005 0.00000 -0.00010 0.00013 0.00003 0.00008
D20 2.09730 0.00000 -0.00011 0.00013 0.00002 2.09732
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000012 0.000300 YES
Maximum Displacement 0.000409 0.001800 YES
RMS Displacement 0.000141 0.001200 YES
Predicted change in Energy=-7.282022D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.318 -DE/DX = 0.0 !
! R2 R(1,4) 1.4026 -DE/DX = 0.0 !
! R3 R(2,3) 1.431 -DE/DX = 0.0 !
! R4 R(2,6) 1.4955 -DE/DX = 0.0 !
! R5 R(3,5) 1.3605 -DE/DX = 0.0 !
! R6 R(3,10) 1.4961 -DE/DX = 0.0 !
! R7 R(5,14) 1.0803 -DE/DX = 0.0 !
! R8 R(6,7) 1.0948 -DE/DX = 0.0 !
! R9 R(6,8) 1.0916 -DE/DX = 0.0 !
! R10 R(6,9) 1.0948 -DE/DX = 0.0 !
! R11 R(10,11) 1.0952 -DE/DX = 0.0 !
! R12 R(10,12) 1.093 -DE/DX = 0.0 !
! R13 R(10,13) 1.0952 -DE/DX = 0.0 !
! A1 A(2,1,4) 105.5264 -DE/DX = 0.0 !
! A2 A(1,2,3) 112.1426 -DE/DX = 0.0 !
! A3 A(1,2,6) 120.4187 -DE/DX = 0.0 !
! A4 A(3,2,6) 127.4387 -DE/DX = 0.0 !
! A5 A(2,3,5) 102.8819 -DE/DX = 0.0 !
! A6 A(2,3,10) 127.4246 -DE/DX = 0.0 !
! A7 A(5,3,10) 129.6936 -DE/DX = 0.0 !
! A8 A(3,5,14) 133.2746 -DE/DX = 0.0 !
! A9 A(2,6,7) 110.7761 -DE/DX = 0.0 !
! A10 A(2,6,8) 110.0413 -DE/DX = 0.0 !
! A11 A(2,6,9) 110.7775 -DE/DX = 0.0 !
! A12 A(7,6,8) 108.7817 -DE/DX = 0.0 !
! A13 A(7,6,9) 107.6117 -DE/DX = 0.0 !
! A14 A(8,6,9) 108.7806 -DE/DX = 0.0 !
! A15 A(3,10,11) 111.2589 -DE/DX = 0.0 !
! A16 A(3,10,12) 110.9884 -DE/DX = 0.0 !
! A17 A(3,10,13) 111.2595 -DE/DX = 0.0 !
! A18 A(11,10,12) 107.8987 -DE/DX = 0.0 !
! A19 A(11,10,13) 107.3675 -DE/DX = 0.0 !
! A20 A(12,10,13) 107.8986 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -0.0004 -DE/DX = 0.0 !
! D2 D(4,1,2,6) -179.9986 -DE/DX = 0.0 !
! D3 D(1,2,3,5) 0.0005 -DE/DX = 0.0 !
! D4 D(1,2,3,10) -180.0011 -DE/DX = 0.0 !
! D5 D(6,2,3,5) 179.9986 -DE/DX = 0.0 !
! D6 D(6,2,3,10) -0.003 -DE/DX = 0.0 !
! D7 D(1,2,6,7) -120.3434 -DE/DX = 0.0 !
! D8 D(1,2,6,8) -0.0155 -DE/DX = 0.0 !
! D9 D(1,2,6,9) 120.3119 -DE/DX = 0.0 !
! D10 D(3,2,6,7) 59.6587 -DE/DX = 0.0 !
! D11 D(3,2,6,8) 179.9866 -DE/DX = 0.0 !
! D12 D(3,2,6,9) -59.686 -DE/DX = 0.0 !
! D13 D(2,3,5,14) -180.0035 -DE/DX = 0.0 !
! D14 D(10,3,5,14) -0.0019 -DE/DX = 0.0 !
! D15 D(2,3,10,11) 59.8418 -DE/DX = 0.0 !
! D16 D(2,3,10,12) -179.995 -DE/DX = 0.0 !
! D17 D(2,3,10,13) -59.8315 -DE/DX = 0.0 !
! D18 D(5,3,10,11) -120.1602 -DE/DX = 0.0 !
! D19 D(5,3,10,12) 0.003 -DE/DX = 0.0 !
! D20 D(5,3,10,13) 120.1665 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.528238 0.438385 -0.189276
2 6 0 0.227049 0.614952 -0.076440
3 6 0 -0.479242 -0.625824 0.020248
4 8 0 1.721718 -0.950690 -0.169909
5 6 0 0.518331 -1.548599 -0.045368
6 6 0 -0.351404 1.993923 -0.060802
7 1 0 -0.896778 2.175741 0.870942
8 1 0 0.445063 2.734740 -0.152126
9 1 0 -1.055241 2.129251 -0.888417
10 6 0 -1.955831 -0.823116 0.158861
11 1 0 -2.495704 -0.390637 -0.690286
12 1 0 -2.205717 -1.885920 0.209695
13 1 0 -2.337002 -0.343904 1.066947
14 1 0 0.531198 -2.628515 -0.017843
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317953 0.000000
3 C 2.281757 1.430986 0.000000
4 O 1.402619 2.166567 2.232918 0.000000
5 C 2.233546 2.183293 1.360504 1.349499 0.000000
6 C 2.443207 1.495464 2.624116 3.602845 3.647759
7 H 3.165939 2.143964 2.957496 4.208856 4.088138
8 H 2.539271 2.132313 3.489619 3.900329 4.285296
9 H 3.165783 2.143985 2.957682 4.208776 4.088207
10 C 3.721736 2.624571 1.496146 3.694419 2.586409
11 H 4.138888 2.966715 2.150881 4.286153 3.292598
12 H 4.416333 3.500655 2.145798 4.055059 2.756679
13 H 4.138858 2.966664 2.150890 4.286165 3.292637
14 H 3.229451 3.258224 2.243482 2.062901 1.080343
6 7 8 9 10
6 C 0.000000
7 H 1.094823 0.000000
8 H 1.091563 1.777550 0.000000
9 H 1.094827 1.767093 1.777541 0.000000
10 C 3.249330 3.259110 4.303411 3.259497 0.000000
11 H 3.268088 3.402983 4.325010 2.909300 1.095240
12 H 4.308693 4.318294 5.339293 4.318685 1.092969
13 H 3.268004 2.908827 4.324821 3.403359 1.095242
14 H 4.706142 5.090180 5.365628 5.090287 3.078312
11 12 13 14
11 H 0.000000
12 H 1.769161 0.000000
13 H 1.765003 1.769161 0.000000
14 H 3.823927 2.844982 3.823975 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.016014 -1.170739 -0.000011
2 6 0 -0.213515 -0.696124 -0.000012
3 6 0 -0.239370 0.734629 0.000011
4 8 0 1.852953 -0.045184 0.000003
5 6 0 1.081196 1.061856 0.000013
6 6 0 -1.384299 -1.626541 0.000006
7 1 0 -2.010071 -1.463322 -0.883401
8 1 0 -1.039157 -2.662103 -0.000260
9 1 0 -2.009780 -1.463698 0.883692
10 6 0 -1.443775 1.622244 -0.000006
11 1 0 -2.067702 1.445025 0.882524
12 1 0 -1.153514 2.675966 -0.000071
13 1 0 -2.067759 1.444933 -0.882479
14 1 0 1.610841 2.003460 -0.000021
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6610208 3.2151814 1.7490688
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.81831 -14.89174 -10.69050 -10.66594 -10.63629
Alpha occ. eigenvalues -- -10.63583 -10.63169 -1.27275 -0.99202 -0.92372
Alpha occ. eigenvalues -- -0.83596 -0.81029 -0.68464 -0.65117 -0.58327
Alpha occ. eigenvalues -- -0.54223 -0.51631 -0.48984 -0.48744 -0.48383
Alpha occ. eigenvalues -- -0.46576 -0.44548 -0.43570 -0.36623 -0.32714
Alpha occ. eigenvalues -- -0.29266
Alpha virt. eigenvalues -- 0.05792 0.12901 0.13772 0.18215 0.19425
Alpha virt. eigenvalues -- 0.19437 0.19709 0.22573 0.23001 0.28835
Alpha virt. eigenvalues -- 0.29068 0.30651 0.32549 0.41642 0.47467
Alpha virt. eigenvalues -- 0.51633 0.57657 0.58175 0.59076 0.64052
Alpha virt. eigenvalues -- 0.64498 0.67179 0.69964 0.74885 0.75140
Alpha virt. eigenvalues -- 0.77199 0.79693 0.80449 0.85880 0.87303
Alpha virt. eigenvalues -- 0.88734 0.91169 0.91592 0.94194 0.95129
Alpha virt. eigenvalues -- 0.99115 1.00050 1.01449 1.03358 1.07983
Alpha virt. eigenvalues -- 1.08952 1.10639 1.13377 1.18144 1.20850
Alpha virt. eigenvalues -- 1.26079 1.41519 1.42174 1.47060 1.49336
Alpha virt. eigenvalues -- 1.52504 1.58730 1.60897 1.64051 1.64314
Alpha virt. eigenvalues -- 1.73798 1.82079 1.84732 1.95848 1.98233
Alpha virt. eigenvalues -- 1.98381 2.06152 2.08100 2.09884 2.15447
Alpha virt. eigenvalues -- 2.22715 2.23757 2.32828 2.36515 2.38516
Alpha virt. eigenvalues -- 2.39457 2.40316 2.45138 2.45648 2.56929
Alpha virt. eigenvalues -- 2.57724 2.62368 2.66619 2.74015 2.79431
Alpha virt. eigenvalues -- 2.86785 2.89857 2.99849 3.13310 3.26511
Alpha virt. eigenvalues -- 3.27888 3.95940 4.20829 4.27859 4.35004
Alpha virt. eigenvalues -- 4.41961 4.50441 4.76284
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.766745 0.468093 -0.023688 0.173532 -0.117912 -0.064692
2 C 0.468093 4.676186 0.488834 -0.093160 -0.052219 0.358791
3 C -0.023688 0.488834 4.858545 -0.035430 0.602017 -0.059715
4 O 0.173532 -0.093160 -0.035430 8.113009 0.256193 0.004952
5 C -0.117912 -0.052219 0.602017 0.256193 4.856718 0.006031
6 C -0.064692 0.358791 -0.059715 0.004952 0.006031 5.156649
7 H 0.000644 -0.032117 -0.002098 -0.000058 -0.000062 0.374994
8 H 0.001959 -0.030135 0.003857 -0.000132 0.000033 0.376326
9 H 0.000641 -0.032116 -0.002095 -0.000058 -0.000063 0.374996
10 C 0.006251 -0.047049 0.338484 0.003805 -0.053831 -0.003876
11 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177
12 H -0.000079 0.003482 -0.029730 -0.000025 -0.003751 -0.000032
13 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177
14 H 0.003278 0.003485 -0.032994 -0.031935 0.372403 -0.000103
7 8 9 10 11 12
1 N 0.000644 0.001959 0.000641 0.006251 -0.000014 -0.000079
2 C -0.032117 -0.030135 -0.032116 -0.047049 -0.003488 0.003482
3 C -0.002098 0.003857 -0.002095 0.338484 -0.034151 -0.029730
4 O -0.000058 -0.000132 -0.000058 0.003805 -0.000025 -0.000025
5 C -0.000062 0.000033 -0.000063 -0.053831 0.000520 -0.003751
6 C 0.374994 0.376326 0.374996 -0.003876 0.001177 -0.000032
7 H 0.536670 -0.023065 -0.032215 0.000767 -0.000258 -0.000005
8 H -0.023065 0.496897 -0.023064 -0.000074 -0.000013 0.000001
9 H -0.032215 -0.023064 0.536657 0.000766 0.001089 -0.000005
10 C 0.000767 -0.000074 0.000766 5.139500 0.378214 0.379695
11 H -0.000258 -0.000013 0.001089 0.378214 0.543579 -0.026338
12 H -0.000005 0.000001 -0.000005 0.379695 -0.026338 0.530016
13 H 0.001090 -0.000013 -0.000258 0.378215 -0.034132 -0.026337
14 H -0.000002 0.000003 -0.000002 0.000824 -0.000052 0.001863
13 14
1 N -0.000014 0.003278
2 C -0.003488 0.003485
3 C -0.034151 -0.032994
4 O -0.000025 -0.031935
5 C 0.000520 0.372403
6 C 0.001177 -0.000103
7 H 0.001090 -0.000002
8 H -0.000013 0.000003
9 H -0.000258 -0.000002
10 C 0.378215 0.000824
11 H -0.034132 -0.000052
12 H -0.026337 0.001863
13 H 0.543577 -0.000052
14 H -0.000052 0.488045
Mulliken atomic charges:
1
1 N -0.214744
2 C 0.294903
3 C -0.037685
4 O -0.390641
5 C 0.133402
6 C -0.526675
7 H 0.175715
8 H 0.197420
9 H 0.175726
10 C -0.521691
11 H 0.173892
12 H 0.171246
13 H 0.173891
14 H 0.195241
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.214744
2 C 0.294903
3 C -0.037685
4 O -0.390641
5 C 0.328642
6 C 0.022187
10 C -0.002662
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 706.1686
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.7679 Y= 2.2388 Z= 0.0000 Tot= 3.5600
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -42.5632 YY= -38.9994 ZZ= -42.1520
XY= 4.9788 XZ= -0.0001 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.3250 YY= 2.2388 ZZ= -0.9138
XY= 4.9788 XZ= -0.0001 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.0705 YYY= 7.6324 ZZZ= 0.0006 XYY= 0.8096
XXY= 6.3687 XXZ= -0.0001 XZZ= 0.2857 YZZ= -0.9501
YYZ= -0.0004 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -451.8283 YYYY= -407.8442 ZZZZ= -53.6661 XXXY= 11.2092
XXXZ= 0.0007 YYYX= 18.6238 YYYZ= 0.0009 ZZZX= -0.0012
ZZZY= -0.0009 XXYY= -141.5385 XXZZ= -78.4479 YYZZ= -83.8825
XXYZ= -0.0009 YYXZ= -0.0007 ZZXY= 0.2593
N-N= 2.928180818151D+02 E-N=-1.340741474204D+03 KE= 3.218205035687D+02
1\1\GINC-OC6\FOpt\RB2PLYPD-FC\6-31G(d)\C5H7N1O1\HABERHAUER\17-Mar-2015
\0\\# opt 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\N,1.528237662,0.43838512
16,-0.1892761103\C,0.2270485105,0.6149524466,-0.0764404956\C,-0.479242
2139,-0.6258237657,0.0202484861\O,1.7217181516,-0.9506904299,-0.169908
7109\C,0.5183307722,-1.5485994664,-0.0453683553\C,-0.3514044921,1.9939
234984,-0.0608017942\H,-0.8967781299,2.1757413407,0.8709424504\H,0.445
0626701,2.7347403272,-0.1521257339\H,-1.0552406129,2.1292507551,-0.888
4166986\C,-1.9558311752,-0.8231158769,0.1588611648\H,-2.4957043122,-0.
3906366202,-0.6902855339\H,-2.2057174905,-1.8859203351,0.2096945665\H,
-2.3370018127,-0.3439044153,1.0669468805\H,0.5311975631,-2.6285151,-0.
0178429355\\Version=EM64L-G09RevA.02\State=1-A\HF=-324.0008727\MP2=-32
4.3323552\RMSD=2.752e-09\RMSF=1.305e-05\Dipole=-1.2959633,-0.2500157,0
.1236771\PG=C01 [X(C5H7N1O1)]\\@
HE THAT FOLLOWS NATURE IS NEVER LOST.
-- BACON
Job cpu time: 0 days 1 hours 50 minutes 23.0 seconds.
File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 17 09:11:57 2015.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G(d)
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=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,74=-49,116=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=3,8=1,10=2,19=11,30=-1/1;
9/15=3,16=-3/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
10/6=2,21=1/2;
8/6=4,8=1,10=2,19=11,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
1/10=4,30=1/3;
99//99;
---
xxx
---
Redundant internal coordinates taken from checkpoint file:
/scratch/g09/Gau-22513.chk
Charge = 0 Multiplicity = 1
N,0,1.528237662,0.4383851216,-0.1892761103
C,0,0.2270485105,0.6149524466,-0.0764404956
C,0,-0.4792422139,-0.6258237657,0.0202484861
O,0,1.7217181516,-0.9506904299,-0.1699087109
C,0,0.5183307722,-1.5485994664,-0.0453683553
C,0,-0.3514044921,1.9939234984,-0.0608017942
H,0,-0.8967781299,2.1757413407,0.8709424504
H,0,0.4450626701,2.7347403272,-0.1521257339
H,0,-1.0552406129,2.1292507551,-0.8884166986
C,0,-1.9558311752,-0.8231158769,0.1588611648
H,0,-2.4957043122,-0.3906366202,-0.6902855339
H,0,-2.2057174905,-1.8859203351,0.2096945665
H,0,-2.3370018127,-0.3439044153,1.0669468805
H,0,0.5311975631,-2.6285151,-0.0178429355
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.318 calculate D2E/DX2 analytically !
! R2 R(1,4) 1.4026 calculate D2E/DX2 analytically !
! R3 R(2,3) 1.431 calculate D2E/DX2 analytically !
! R4 R(2,6) 1.4955 calculate D2E/DX2 analytically !
! R5 R(3,5) 1.3605 calculate D2E/DX2 analytically !
! R6 R(3,10) 1.4961 calculate D2E/DX2 analytically !
! R7 R(5,14) 1.0803 calculate D2E/DX2 analytically !
! R8 R(6,7) 1.0948 calculate D2E/DX2 analytically !
! R9 R(6,8) 1.0916 calculate D2E/DX2 analytically !
! R10 R(6,9) 1.0948 calculate D2E/DX2 analytically !
! R11 R(10,11) 1.0952 calculate D2E/DX2 analytically !
! R12 R(10,12) 1.093 calculate D2E/DX2 analytically !
! R13 R(10,13) 1.0952 calculate D2E/DX2 analytically !
! A1 A(2,1,4) 105.5264 calculate D2E/DX2 analytically !
! A2 A(1,2,3) 112.1426 calculate D2E/DX2 analytically !
! A3 A(1,2,6) 120.4187 calculate D2E/DX2 analytically !
! A4 A(3,2,6) 127.4387 calculate D2E/DX2 analytically !
! A5 A(2,3,5) 102.8819 calculate D2E/DX2 analytically !
! A6 A(2,3,10) 127.4246 calculate D2E/DX2 analytically !
! A7 A(5,3,10) 129.6936 calculate D2E/DX2 analytically !
! A8 A(3,5,14) 133.2746 calculate D2E/DX2 analytically !
! A9 A(2,6,7) 110.7761 calculate D2E/DX2 analytically !
! A10 A(2,6,8) 110.0413 calculate D2E/DX2 analytically !
! A11 A(2,6,9) 110.7775 calculate D2E/DX2 analytically !
! A12 A(7,6,8) 108.7817 calculate D2E/DX2 analytically !
! A13 A(7,6,9) 107.6117 calculate D2E/DX2 analytically !
! A14 A(8,6,9) 108.7806 calculate D2E/DX2 analytically !
! A15 A(3,10,11) 111.2589 calculate D2E/DX2 analytically !
! A16 A(3,10,12) 110.9884 calculate D2E/DX2 analytically !
! A17 A(3,10,13) 111.2595 calculate D2E/DX2 analytically !
! A18 A(11,10,12) 107.8987 calculate D2E/DX2 analytically !
! A19 A(11,10,13) 107.3675 calculate D2E/DX2 analytically !
! A20 A(12,10,13) 107.8986 calculate D2E/DX2 analytically !
! D1 D(4,1,2,3) -0.0004 calculate D2E/DX2 analytically !
! D2 D(4,1,2,6) -179.9986 calculate D2E/DX2 analytically !
! D3 D(1,2,3,5) 0.0005 calculate D2E/DX2 analytically !
! D4 D(1,2,3,10) 179.9989 calculate D2E/DX2 analytically !
! D5 D(6,2,3,5) 179.9986 calculate D2E/DX2 analytically !
! D6 D(6,2,3,10) -0.003 calculate D2E/DX2 analytically !
! D7 D(1,2,6,7) -120.3434 calculate D2E/DX2 analytically !
! D8 D(1,2,6,8) -0.0155 calculate D2E/DX2 analytically !
! D9 D(1,2,6,9) 120.3119 calculate D2E/DX2 analytically !
! D10 D(3,2,6,7) 59.6587 calculate D2E/DX2 analytically !
! D11 D(3,2,6,8) 179.9866 calculate D2E/DX2 analytically !
! D12 D(3,2,6,9) -59.686 calculate D2E/DX2 analytically !
! D13 D(2,3,5,14) 179.9965 calculate D2E/DX2 analytically !
! D14 D(10,3,5,14) -0.0019 calculate D2E/DX2 analytically !
! D15 D(2,3,10,11) 59.8418 calculate D2E/DX2 analytically !
! D16 D(2,3,10,12) -179.995 calculate D2E/DX2 analytically !
! D17 D(2,3,10,13) -59.8315 calculate D2E/DX2 analytically !
! D18 D(5,3,10,11) -120.1602 calculate D2E/DX2 analytically !
! D19 D(5,3,10,12) 0.003 calculate D2E/DX2 analytically !
! D20 D(5,3,10,13) 120.1665 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 7 0 1.528238 0.438385 -0.189276
2 6 0 0.227049 0.614952 -0.076440
3 6 0 -0.479242 -0.625824 0.020248
4 8 0 1.721718 -0.950690 -0.169909
5 6 0 0.518331 -1.548599 -0.045368
6 6 0 -0.351404 1.993923 -0.060802
7 1 0 -0.896778 2.175741 0.870942
8 1 0 0.445063 2.734740 -0.152126
9 1 0 -1.055241 2.129251 -0.888417
10 6 0 -1.955831 -0.823116 0.158861
11 1 0 -2.495704 -0.390637 -0.690286
12 1 0 -2.205717 -1.885920 0.209695
13 1 0 -2.337002 -0.343904 1.066947
14 1 0 0.531198 -2.628515 -0.017843
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317953 0.000000
3 C 2.281757 1.430986 0.000000
4 O 1.402619 2.166567 2.232918 0.000000
5 C 2.233546 2.183293 1.360504 1.349499 0.000000
6 C 2.443207 1.495464 2.624116 3.602845 3.647759
7 H 3.165939 2.143964 2.957496 4.208856 4.088138
8 H 2.539271 2.132313 3.489619 3.900329 4.285296
9 H 3.165783 2.143985 2.957682 4.208776 4.088207
10 C 3.721736 2.624571 1.496146 3.694419 2.586409
11 H 4.138888 2.966715 2.150881 4.286153 3.292598
12 H 4.416333 3.500655 2.145798 4.055059 2.756679
13 H 4.138858 2.966664 2.150890 4.286165 3.292637
14 H 3.229451 3.258224 2.243482 2.062901 1.080343
6 7 8 9 10
6 C 0.000000
7 H 1.094823 0.000000
8 H 1.091563 1.777550 0.000000
9 H 1.094827 1.767093 1.777541 0.000000
10 C 3.249330 3.259110 4.303411 3.259497 0.000000
11 H 3.268088 3.402983 4.325010 2.909300 1.095240
12 H 4.308693 4.318294 5.339293 4.318685 1.092969
13 H 3.268004 2.908827 4.324821 3.403359 1.095242
14 H 4.706142 5.090180 5.365628 5.090287 3.078312
11 12 13 14
11 H 0.000000
12 H 1.769161 0.000000
13 H 1.765003 1.769161 0.000000
14 H 3.823927 2.844982 3.823975 0.000000
Stoichiometry C5H7NO
Framework group C1[X(C5H7NO)]
Deg. of freedom 36
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 7 0 1.016014 -1.170739 -0.000011
2 6 0 -0.213515 -0.696124 -0.000012
3 6 0 -0.239370 0.734629 0.000011
4 8 0 1.852953 -0.045184 0.000003
5 6 0 1.081196 1.061856 0.000013
6 6 0 -1.384299 -1.626541 0.000006
7 1 0 -2.010071 -1.463322 -0.883401
8 1 0 -1.039157 -2.662103 -0.000260
9 1 0 -2.009780 -1.463698 0.883692
10 6 0 -1.443775 1.622244 -0.000006
11 1 0 -2.067702 1.445025 0.882524
12 1 0 -1.153514 2.675966 -0.000071
13 1 0 -2.067759 1.444933 -0.882479
14 1 0 1.610841 2.003460 -0.000021
---------------------------------------------------------------------
Rotational constants (GHZ): 3.6610208 3.2151814 1.7490688
Standard basis: 6-31G(d) (6D, 7F)
There are 119 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
119 basis functions, 224 primitive gaussians, 119 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8232903596 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 292.8180818151 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 119 RedAO= T NBF= 119
NBsUse= 119 1.00D-06 NBFU= 119
Initial guess read from the checkpoint file: /scratch/g09/Gau-22513.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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=26611341.
SCF Done: E(RB2PLYPD) = -324.000872719 A.U. after 1 cycles
Convg = 0.8861D-09 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 8 119
NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0
NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Disk-based method using ON**2 memory for 19 occupieds at a time.
Permanent disk used for amplitudes= 7237074 words.
Estimated scratch disk usage= 64046049 words.
Actual scratch disk usage= 57840609 words.
JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121563991D-01 E2= -0.4408719842D-01
alpha-beta T2 = 0.3904793264D+00 E2= -0.2433080567D+00
beta-beta T2 = 0.7121563991D-01 E2= -0.4408719842D-01
E2(B2PLYPD) = -0.3314824536D+00 E(B2PLYPD) = -0.32433235517246D+03
G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=11111111111111
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 canonical form, NReq=26317476.
There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5.
42 vectors produced by pass 0 Test12= 5.37D-15 2.22D-09 XBig12= 3.85D+01 3.29D+00.
AX will form 42 AO Fock derivatives at one time.
42 vectors produced by pass 1 Test12= 5.37D-15 2.22D-09 XBig12= 6.48D+00 6.75D-01.
42 vectors produced by pass 2 Test12= 5.37D-15 2.22D-09 XBig12= 6.91D-02 4.94D-02.
42 vectors produced by pass 3 Test12= 5.37D-15 2.22D-09 XBig12= 4.62D-04 5.45D-03.
42 vectors produced by pass 4 Test12= 5.37D-15 2.22D-09 XBig12= 1.92D-06 2.88D-04.
42 vectors produced by pass 5 Test12= 5.37D-15 2.22D-09 XBig12= 3.97D-09 9.45D-06.
18 vectors produced by pass 6 Test12= 5.37D-15 2.22D-09 XBig12= 7.06D-12 4.43D-07.
3 vectors produced by pass 7 Test12= 5.37D-15 2.22D-09 XBig12= 1.52D-14 1.58D-08.
Inverted reduced A of dimension 273 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
MDV= 655360000.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 11693448
In DefCFB: NBatch= 1 ICI= 26 ICA= 93 LFMax= 31
Large arrays: LIAPS= 136965192 LIARS= 30212910 words.
Semi-Direct transformation.
ModeAB= 2 MOrb= 26 LenV= 654902734
LASXX= 18420103 LTotXX= 18420103 LenRXX= 18420103
LTotAB= 18921942 MaxLAS= 22091160 LenRXY= 22091160
NonZer= 36840206 LenScr= 56033280 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 96544543
MaxDsk= -1 SrtSym= F ITran= 4
JobTyp=0 Pass 1: I= 1 to 26.
(rs|ai) integrals will be sorted in core.
SymMOI: orbitals are not symmetric.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7121563991D-01 E2= -0.4408719842D-01
alpha-beta T2 = 0.3904793264D+00 E2= -0.2433080567D+00
beta-beta T2 = 0.7121563991D-01 E2= -0.4408719842D-01
E2(B2PLYPD) = -0.3314824536D+00 E(B2PLYPD) = -0.32433235517246D+03
IDoAtm=11111111111111
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 canonical form, NReq=26320731.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.92D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-06 Max=7.38D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=1.39D-05
LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-07 Max=2.10D-05
LinEq1: Iter= 10 NonCon= 1 RMS=4.10D-07 Max=4.00D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.95D-06
LinEq1: Iter= 12 NonCon= 1 RMS=6.49D-08 Max=6.27D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.41D-08
LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.01D-09
LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.27D-10
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
R2 and R3 integrals will be kept in memory, NReq= 51850680.
DD1Dir will call FoFMem 1 times, MxPair= 1678
NAB= 676 NAA= 325 NBB= 0.
Discarding MO integrals.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.81831 -14.89174 -10.69050 -10.66594 -10.63629
Alpha occ. eigenvalues -- -10.63583 -10.63169 -1.27275 -0.99202 -0.92372
Alpha occ. eigenvalues -- -0.83596 -0.81029 -0.68464 -0.65117 -0.58327
Alpha occ. eigenvalues -- -0.54223 -0.51631 -0.48984 -0.48744 -0.48383
Alpha occ. eigenvalues -- -0.46576 -0.44548 -0.43570 -0.36623 -0.32714
Alpha occ. eigenvalues -- -0.29266
Alpha virt. eigenvalues -- 0.05792 0.12901 0.13772 0.18215 0.19425
Alpha virt. eigenvalues -- 0.19437 0.19709 0.22573 0.23001 0.28835
Alpha virt. eigenvalues -- 0.29068 0.30651 0.32549 0.41642 0.47467
Alpha virt. eigenvalues -- 0.51633 0.57657 0.58175 0.59076 0.64052
Alpha virt. eigenvalues -- 0.64498 0.67179 0.69964 0.74885 0.75140
Alpha virt. eigenvalues -- 0.77199 0.79693 0.80449 0.85880 0.87303
Alpha virt. eigenvalues -- 0.88734 0.91169 0.91592 0.94194 0.95129
Alpha virt. eigenvalues -- 0.99115 1.00050 1.01449 1.03358 1.07983
Alpha virt. eigenvalues -- 1.08952 1.10639 1.13377 1.18144 1.20850
Alpha virt. eigenvalues -- 1.26079 1.41519 1.42174 1.47060 1.49336
Alpha virt. eigenvalues -- 1.52504 1.58730 1.60897 1.64051 1.64314
Alpha virt. eigenvalues -- 1.73798 1.82079 1.84732 1.95848 1.98233
Alpha virt. eigenvalues -- 1.98381 2.06152 2.08100 2.09884 2.15447
Alpha virt. eigenvalues -- 2.22715 2.23757 2.32828 2.36515 2.38516
Alpha virt. eigenvalues -- 2.39457 2.40316 2.45138 2.45648 2.56929
Alpha virt. eigenvalues -- 2.57724 2.62368 2.66619 2.74015 2.79431
Alpha virt. eigenvalues -- 2.86785 2.89857 2.99849 3.13310 3.26511
Alpha virt. eigenvalues -- 3.27888 3.95940 4.20829 4.27859 4.35004
Alpha virt. eigenvalues -- 4.41961 4.50441 4.76284
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.766746 0.468093 -0.023688 0.173532 -0.117912 -0.064692
2 C 0.468093 4.676186 0.488834 -0.093160 -0.052219 0.358791
3 C -0.023688 0.488834 4.858545 -0.035430 0.602017 -0.059715
4 O 0.173532 -0.093160 -0.035430 8.113009 0.256193 0.004952
5 C -0.117912 -0.052219 0.602017 0.256193 4.856718 0.006031
6 C -0.064692 0.358791 -0.059715 0.004952 0.006031 5.156649
7 H 0.000644 -0.032117 -0.002098 -0.000058 -0.000062 0.374994
8 H 0.001959 -0.030135 0.003857 -0.000132 0.000033 0.376326
9 H 0.000641 -0.032116 -0.002095 -0.000058 -0.000063 0.374996
10 C 0.006251 -0.047049 0.338484 0.003805 -0.053831 -0.003876
11 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177
12 H -0.000079 0.003482 -0.029730 -0.000025 -0.003751 -0.000032
13 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177
14 H 0.003278 0.003485 -0.032994 -0.031935 0.372403 -0.000103
7 8 9 10 11 12
1 N 0.000644 0.001959 0.000641 0.006251 -0.000014 -0.000079
2 C -0.032117 -0.030135 -0.032116 -0.047049 -0.003488 0.003482
3 C -0.002098 0.003857 -0.002095 0.338484 -0.034151 -0.029730
4 O -0.000058 -0.000132 -0.000058 0.003805 -0.000025 -0.000025
5 C -0.000062 0.000033 -0.000063 -0.053831 0.000520 -0.003751
6 C 0.374994 0.376326 0.374996 -0.003876 0.001177 -0.000032
7 H 0.536670 -0.023065 -0.032215 0.000767 -0.000258 -0.000005
8 H -0.023065 0.496897 -0.023064 -0.000074 -0.000013 0.000001
9 H -0.032215 -0.023064 0.536657 0.000766 0.001089 -0.000005
10 C 0.000767 -0.000074 0.000766 5.139500 0.378214 0.379695
11 H -0.000258 -0.000013 0.001089 0.378214 0.543579 -0.026338
12 H -0.000005 0.000001 -0.000005 0.379695 -0.026338 0.530016
13 H 0.001090 -0.000013 -0.000258 0.378215 -0.034132 -0.026337
14 H -0.000002 0.000003 -0.000002 0.000824 -0.000052 0.001863
13 14
1 N -0.000014 0.003278
2 C -0.003488 0.003485
3 C -0.034151 -0.032994
4 O -0.000025 -0.031935
5 C 0.000520 0.372403
6 C 0.001177 -0.000103
7 H 0.001090 -0.000002
8 H -0.000013 0.000003
9 H -0.000258 -0.000002
10 C 0.378215 0.000824
11 H -0.034132 -0.000052
12 H -0.026337 0.001863
13 H 0.543577 -0.000052
14 H -0.000052 0.488045
Mulliken atomic charges:
1
1 N -0.214744
2 C 0.294903
3 C -0.037686
4 O -0.390641
5 C 0.133402
6 C -0.526675
7 H 0.175715
8 H 0.197420
9 H 0.175726
10 C -0.521691
11 H 0.173892
12 H 0.171246
13 H 0.173891
14 H 0.195241
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.214744
2 C 0.294903
3 C -0.037686
4 O -0.390641
5 C 0.328642
6 C 0.022187
10 C -0.002662
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 N -0.131163
2 C 0.219255
3 C -0.106272
4 O -0.423557
5 C 0.203672
6 C 0.065216
7 H -0.006031
8 H 0.021879
9 H -0.006036
10 C 0.121334
11 H -0.015854
12 H -0.005144
13 H -0.015851
14 H 0.078552
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.131163
2 C 0.219255
3 C -0.106272
4 O -0.423557
5 C 0.282224
6 C 0.075028
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 C 0.084485
11 H 0.000000
12 H 0.000000
13 H 0.000000
14 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 706.1686
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.7679 Y= 2.2388 Z= 0.0000 Tot= 3.5600
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -42.5632 YY= -38.9994 ZZ= -42.1520
XY= 4.9788 XZ= -0.0001 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.3250 YY= 2.2388 ZZ= -0.9138
XY= 4.9788 XZ= -0.0001 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.0705 YYY= 7.6324 ZZZ= 0.0006 XYY= 0.8096
XXY= 6.3687 XXZ= -0.0001 XZZ= 0.2857 YZZ= -0.9501
YYZ= -0.0004 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -451.8284 YYYY= -407.8442 ZZZZ= -53.6661 XXXY= 11.2092
XXXZ= 0.0007 YYYX= 18.6238 YYYZ= 0.0009 ZZZX= -0.0012
ZZZY= -0.0009 XXYY= -141.5385 XXZZ= -78.4479 YYZZ= -83.8825
XXYZ= -0.0009 YYXZ= -0.0007 ZZXY= 0.2593
N-N= 2.928180818151D+02 E-N=-1.340741474553D+03 KE= 3.218205038087D+02
Exact polarizability: 67.183 3.064 64.685 0.000 0.000 35.006
Approx polarizability: 84.880 2.059 74.351 0.000 0.000 43.409
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -9.6233 -8.7670 0.0006 0.0010 0.0012 3.6847
Low frequencies --- 111.4240 129.2897 219.2442
Diagonal vibrational polarizability:
3.1645541 1.2048167 3.6670014
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 111.4208 129.2893 219.2441
Red. masses -- 1.0249 1.0512 2.4960
Frc consts -- 0.0075 0.0104 0.0707
IR Inten -- 0.0067 0.1024 0.8349
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 -0.01 0.00
2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 0.00
3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.00
4 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.05 -0.01 0.00
5 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.06 0.01 0.00
6 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.10 0.22 0.00
7 1 0.09 -0.14 -0.06 -0.31 0.35 0.32 -0.07 0.36 0.00
8 1 0.00 0.00 0.23 0.00 0.00 -0.49 -0.33 0.15 0.00
9 1 -0.09 0.14 -0.06 0.31 -0.35 0.32 -0.07 0.36 0.00
10 6 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.10 -0.23 0.00
11 1 -0.28 -0.38 -0.28 -0.12 -0.11 -0.15 -0.06 -0.39 0.00
12 1 0.00 0.00 0.54 0.00 0.00 0.12 -0.36 -0.16 0.00
13 1 0.28 0.38 -0.28 0.12 0.11 -0.15 -0.06 -0.39 0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.03 0.08 0.00 0.00
4 5 6
A A A
Frequencies -- 245.4464 290.9184 406.1972
Red. masses -- 3.0798 3.4742 2.8657
Frc consts -- 0.1093 0.1732 0.2786
IR Inten -- 3.0651 1.9535 3.0719
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.24 0.00 0.00 0.02 -0.15 0.02 0.00
2 6 0.00 0.00 0.09 0.00 0.00 0.27 -0.08 0.17 0.00
3 6 0.00 0.00 -0.12 0.00 0.00 0.30 0.08 0.17 0.00
4 8 0.00 0.00 0.02 0.00 0.00 -0.17 -0.01 -0.13 0.00
5 6 0.00 0.00 -0.23 0.00 0.00 -0.01 0.14 0.00 0.00
6 6 0.00 0.00 -0.15 0.00 0.00 -0.11 0.11 -0.06 0.00
7 1 0.06 0.24 -0.15 0.23 0.21 -0.23 0.06 -0.30 -0.01
8 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.48 0.06 0.00
9 1 -0.06 -0.24 -0.15 -0.23 -0.21 -0.23 0.06 -0.30 0.01
10 6 0.00 0.00 0.14 0.00 0.00 -0.10 -0.10 -0.04 0.00
11 1 0.11 -0.21 0.18 -0.25 0.18 -0.24 -0.05 -0.25 0.00
12 1 0.00 0.00 0.37 0.00 0.00 -0.25 -0.43 0.05 0.00
13 1 -0.11 0.21 0.18 0.25 -0.18 -0.24 -0.05 -0.25 0.00
14 1 0.00 0.00 -0.42 0.00 0.00 -0.20 0.32 -0.10 0.00
7 8 9
A A A
Frequencies -- 607.0492 624.4694 660.6255
Red. masses -- 4.6338 4.4243 4.6548
Frc consts -- 1.0061 1.0165 1.1969
IR Inten -- 3.4507 5.3017 3.5111
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 -0.24 -0.08 0.13 0.00 0.00 0.00 -0.26
2 6 0.00 0.00 -0.01 -0.15 0.00 0.00 0.00 0.00 0.39
3 6 0.00 0.00 0.21 0.14 -0.02 0.00 0.00 0.00 -0.28
4 8 0.00 0.00 0.31 -0.01 0.13 0.00 0.00 0.00 0.09
5 6 0.00 0.00 -0.29 0.07 0.15 0.00 0.00 0.00 0.05
6 6 0.00 0.00 0.00 -0.23 -0.16 0.00 0.00 0.00 0.05
7 1 -0.05 -0.06 0.03 -0.25 -0.27 -0.01 0.33 0.26 -0.14
8 1 0.00 0.00 0.06 -0.08 -0.12 0.00 0.00 0.00 -0.16
9 1 0.05 0.06 0.03 -0.25 -0.27 0.01 -0.33 -0.26 -0.14
10 6 0.00 0.00 0.02 0.27 -0.19 0.00 0.00 0.00 -0.04
11 1 -0.12 0.08 -0.05 0.28 -0.28 0.00 0.23 -0.17 0.09
12 1 0.00 0.00 -0.03 0.14 -0.16 0.00 0.00 0.00 0.11
13 1 0.12 -0.08 -0.05 0.28 -0.28 0.00 -0.23 0.17 0.09
14 1 0.00 0.00 -0.81 -0.02 0.20 0.00 0.00 0.00 0.26
10 11 12
A A A
Frequencies -- 716.2759 816.4971 904.6383
Red. masses -- 4.3618 1.3481 4.5192
Frc consts -- 1.3185 0.5295 2.1790
IR Inten -- 8.8562 16.9921 19.6433
Atom AN X Y Z X Y Z X Y Z
1 7 0.10 -0.03 0.00 0.00 0.00 -0.01 -0.20 -0.12 0.00
2 6 0.01 -0.09 0.00 0.00 0.00 -0.01 -0.11 0.12 0.00
3 6 0.03 0.10 0.00 0.00 0.00 -0.04 -0.07 -0.07 0.00
4 8 0.23 0.03 0.00 0.00 0.00 -0.02 0.34 0.14 0.00
5 6 0.14 0.02 0.00 0.00 0.00 0.17 -0.05 -0.14 0.00
6 6 -0.25 -0.20 0.00 0.00 0.00 0.00 0.01 0.09 0.00
7 1 -0.24 -0.13 0.00 -0.01 -0.01 0.00 -0.01 -0.15 -0.03
8 1 -0.41 -0.26 0.00 0.00 0.00 0.01 0.42 0.22 0.00
9 1 -0.24 -0.13 0.00 0.01 0.01 0.00 -0.01 -0.15 0.03
10 6 -0.22 0.17 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00
11 1 -0.20 0.07 0.00 0.06 -0.04 0.02 -0.02 0.08 0.01
12 1 -0.41 0.23 0.00 0.00 0.00 0.04 0.21 -0.11 0.00
13 1 -0.20 0.07 0.00 -0.06 0.04 0.02 -0.02 0.08 -0.01
14 1 0.17 0.00 0.00 0.00 0.00 -0.98 -0.60 0.18 0.00
13 14 15
A A A
Frequencies -- 938.5128 1029.3514 1049.6280
Red. masses -- 9.3346 1.4563 1.6653
Frc consts -- 4.8443 0.9091 1.0810
IR Inten -- 4.1443 11.3516 1.4039
Atom AN X Y Z X Y Z X Y Z
1 7 0.16 0.62 0.00 -0.02 0.04 0.00 0.13 -0.06 0.00
2 6 -0.10 0.12 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00
3 6 -0.13 -0.16 0.00 -0.01 0.04 0.00 -0.01 0.01 0.00
4 8 0.13 -0.22 0.00 0.03 0.00 0.00 -0.04 0.00 0.00
5 6 -0.01 -0.32 0.00 -0.08 -0.09 0.00 -0.06 -0.04 0.00
6 6 -0.08 0.03 0.00 0.05 -0.04 0.00 -0.11 0.10 0.00
7 1 -0.11 -0.10 -0.01 0.07 0.19 0.03 -0.16 -0.42 -0.06
8 1 0.11 0.09 0.00 -0.25 -0.14 0.00 0.52 0.30 0.00
9 1 -0.11 -0.10 0.01 0.07 0.19 -0.03 -0.16 -0.42 0.06
10 6 -0.05 -0.05 0.00 0.10 0.09 0.00 0.04 0.05 0.00
11 1 -0.08 0.15 0.02 0.15 -0.39 -0.05 0.07 -0.19 -0.03
12 1 0.29 -0.15 0.00 -0.54 0.25 0.00 -0.26 0.13 0.00
13 1 -0.08 0.15 -0.02 0.15 -0.39 0.05 0.07 -0.19 0.03
14 1 -0.03 -0.33 0.00 -0.30 0.02 0.00 -0.07 -0.04 0.00
16 17 18
A A A
Frequencies -- 1076.2921 1095.1050 1159.3264
Red. masses -- 1.3904 1.5014 2.8731
Frc consts -- 0.9490 1.0609 2.2752
IR Inten -- 2.5338 0.0310 18.0440
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00
2 6 0.00 0.00 0.09 0.00 0.00 -0.10 -0.02 0.04 0.00
3 6 0.00 0.00 0.06 0.00 0.00 0.11 -0.02 0.00 0.00
4 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 0.24 0.00
5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.26 0.00
6 6 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 -0.02 0.00
7 1 -0.41 -0.25 0.14 0.35 0.21 -0.12 0.01 0.04 0.01
8 1 0.00 0.00 0.23 0.00 0.00 -0.20 -0.06 -0.04 0.00
9 1 0.41 0.25 0.14 -0.35 -0.21 -0.12 0.01 0.04 -0.01
10 6 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 -0.01 0.00
11 1 0.37 -0.20 0.13 0.42 -0.23 0.15 0.00 -0.01 0.00
12 1 0.00 0.00 0.20 0.00 0.00 0.24 -0.01 -0.01 0.00
13 1 -0.37 0.20 0.13 -0.42 0.23 0.15 0.00 -0.01 0.00
14 1 0.00 0.00 0.05 0.00 0.00 0.02 0.69 -0.61 0.00
19 20 21
A A A
Frequencies -- 1221.9779 1309.0936 1439.5764
Red. masses -- 4.2371 1.8949 1.7671
Frc consts -- 3.7278 1.9133 2.1576
IR Inten -- 8.3122 4.3302 6.0706
Atom AN X Y Z X Y Z X Y Z
1 7 0.09 -0.09 0.00 0.03 0.00 0.00 0.02 -0.04 0.00
2 6 0.14 0.23 0.00 0.04 0.07 0.00 -0.01 0.15 0.00
3 6 -0.13 0.32 0.00 0.14 0.02 0.00 -0.05 -0.15 0.00
4 8 0.03 -0.06 0.00 -0.11 0.03 0.00 0.00 -0.01 0.00
5 6 -0.18 -0.06 0.00 0.10 -0.14 0.00 0.04 0.05 0.00
6 6 -0.05 -0.12 0.00 -0.01 -0.02 0.00 0.10 0.04 0.00
7 1 -0.13 -0.02 0.06 -0.05 -0.03 0.02 -0.35 -0.28 0.24
8 1 -0.40 -0.24 0.00 -0.10 -0.06 0.00 -0.56 -0.19 0.00
9 1 -0.13 -0.02 -0.06 -0.05 -0.03 -0.02 -0.35 -0.28 -0.24
10 6 0.06 -0.15 0.00 -0.06 -0.01 0.00 0.00 0.05 0.00
11 1 0.15 0.04 0.08 -0.07 0.17 0.03 -0.04 -0.14 -0.06
12 1 0.54 -0.28 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00
13 1 0.15 0.04 -0.08 -0.07 0.17 -0.03 -0.04 -0.14 0.06
14 1 -0.05 -0.14 0.00 -0.83 0.38 0.00 0.08 0.05 0.00
22 23 24
A A A
Frequencies -- 1462.9116 1466.7497 1512.5548
Red. masses -- 1.4608 1.7920 1.9236
Frc consts -- 1.8420 2.2714 2.5929
IR Inten -- 10.0496 15.2500 6.0794
Atom AN X Y Z X Y Z X Y Z
1 7 0.04 -0.03 0.00 0.09 -0.06 0.00 -0.10 0.02 0.00
2 6 -0.02 0.10 0.00 -0.08 0.13 0.00 0.19 0.10 0.00
3 6 -0.04 -0.05 0.00 -0.05 -0.09 0.00 0.01 -0.10 0.00
4 8 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00
5 6 0.00 0.03 0.00 0.06 0.03 0.00 -0.02 0.01 0.00
6 6 -0.03 -0.06 0.00 -0.05 -0.10 0.00 -0.10 -0.02 0.00
7 1 0.03 0.21 0.01 0.10 0.42 -0.01 0.41 -0.17 -0.38
8 1 0.17 0.01 0.00 0.39 0.06 0.00 -0.19 -0.06 0.00
9 1 0.03 0.21 -0.01 0.10 0.42 0.01 0.41 -0.17 0.38
10 6 0.12 -0.06 0.00 -0.06 0.07 0.00 0.00 0.05 0.00
11 1 -0.35 0.32 -0.23 0.17 -0.32 0.07 -0.18 -0.18 -0.17
12 1 -0.52 0.12 0.00 0.34 -0.05 0.00 0.13 0.01 0.00
13 1 -0.35 0.32 0.23 0.17 -0.32 -0.07 -0.18 -0.18 0.17
14 1 0.05 0.01 0.00 -0.04 0.11 0.00 0.05 -0.03 0.00
25 26 27
A A A
Frequencies -- 1521.9150 1529.0751 1542.6895
Red. masses -- 1.0454 1.0435 1.4948
Frc consts -- 1.4266 1.4375 2.0960
IR Inten -- 1.1647 16.1166 13.7731
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00
2 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.12 0.07 0.00
3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.10 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.00
6 6 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.03 -0.04 0.00
7 1 0.00 0.41 0.04 0.00 0.26 0.03 -0.12 0.08 0.09
8 1 0.00 0.00 0.61 0.00 0.00 0.39 0.13 0.01 0.00
9 1 0.00 -0.41 0.04 0.00 -0.26 0.03 -0.12 0.08 -0.09
10 6 0.00 0.00 0.03 0.00 0.00 -0.05 -0.05 -0.01 0.00
11 1 0.01 -0.26 -0.03 -0.02 0.41 0.04 0.41 0.24 0.36
12 1 0.00 0.00 -0.38 0.00 0.00 0.61 -0.38 0.10 0.00
13 1 -0.01 0.26 -0.03 0.02 -0.41 0.04 0.41 0.24 -0.36
14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.12 -0.10 0.00
28 29 30
A A A
Frequencies -- 1549.3029 1677.9089 3064.1450
Red. masses -- 1.3640 5.9981 1.0368
Frc consts -- 1.9290 9.9494 5.7357
IR Inten -- 1.9523 8.5049 22.5697
Atom AN X Y Z X Y Z X Y Z
1 7 -0.07 0.03 0.00 0.11 -0.04 0.00 0.00 0.00 0.00
2 6 0.12 -0.03 0.00 -0.24 0.12 0.00 0.00 0.00 0.00
3 6 0.06 0.00 0.00 0.47 -0.05 0.00 0.00 0.00 0.00
4 8 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00
5 6 -0.05 -0.02 0.00 -0.37 0.00 0.00 0.00 0.00 0.00
6 6 0.00 -0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.00
7 1 -0.37 0.18 0.29 0.17 0.00 -0.09 0.01 -0.01 0.02
8 1 0.35 0.08 0.00 -0.24 -0.10 0.00 -0.01 0.02 0.00
9 1 -0.37 0.18 -0.29 0.17 0.00 0.09 0.01 -0.01 -0.02
10 6 0.00 0.04 0.00 -0.09 0.04 0.00 0.05 -0.02 0.00
11 1 -0.25 -0.17 -0.21 -0.21 0.01 -0.09 -0.34 -0.11 0.51
12 1 0.24 -0.04 0.00 0.20 -0.04 0.00 0.13 0.45 0.00
13 1 -0.25 -0.17 0.21 -0.21 0.01 0.09 -0.34 -0.11 -0.51
14 1 0.02 -0.06 0.00 0.26 -0.44 0.00 0.00 0.00 0.00
31 32 33
A A A
Frequencies -- 3071.1183 3128.3865 3137.5163
Red. masses -- 1.0371 1.1026 1.1023
Frc consts -- 5.7629 6.3578 6.3934
IR Inten -- 15.3520 18.4844 12.2103
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.09
7 1 0.35 -0.10 0.52 -0.02 0.00 -0.03 -0.41 0.11 -0.56
8 1 -0.14 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.02
9 1 0.35 -0.10 -0.52 0.02 0.00 -0.03 0.41 -0.11 -0.56
10 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00
11 1 0.01 0.00 -0.02 0.40 0.12 -0.56 -0.02 -0.01 0.03
12 1 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00
13 1 0.01 0.00 0.02 -0.40 -0.12 -0.56 0.02 0.01 0.03
14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 35 36
A A A
Frequencies -- 3156.2134 3178.5675 3300.4126
Red. masses -- 1.1022 1.1022 1.0993
Frc consts -- 6.4694 6.5613 7.0550
IR Inten -- 15.5962 6.4585 0.8139
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.08 0.00
6 6 0.00 0.00 0.00 0.05 -0.08 0.00 0.00 0.00 0.00
7 1 0.00 0.00 0.00 -0.16 0.04 -0.25 0.00 0.00 0.00
8 1 0.00 -0.01 0.00 -0.28 0.86 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 -0.16 0.03 0.25 0.00 0.00 0.00
10 6 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 1 -0.17 -0.04 0.27 0.00 0.00 0.00 0.00 0.00 0.00
12 1 -0.24 -0.85 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
13 1 -0.17 -0.04 -0.27 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.87 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 8 and mass 15.99491
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 6 and mass 12.00000
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 1 and mass 1.00783
Molecular mass: 97.05276 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 492.96120 561.318631031.82975
X 0.99041 0.13819 0.00000
Y -0.13819 0.99041 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.17570 0.15430 0.08394
Rotational constants (GHZ): 3.66102 3.21518 1.74907
Zero-point vibrational energy 301162.3 (Joules/Mol)
71.97951 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 160.31 186.02 315.44 353.14 418.57
(Kelvin) 584.43 873.41 898.47 950.49 1030.56
1174.76 1301.57 1350.31 1481.01 1510.18
1548.54 1575.61 1668.01 1758.15 1883.49
2071.23 2104.80 2110.32 2176.23 2189.69
2200.00 2219.58 2229.10 2414.13 4408.62
4418.65 4501.04 4514.18 4541.08 4573.24
4748.55
Zero-point correction= 0.114707 (Hartree/Particle)
Thermal correction to Energy= 0.121607
Thermal correction to Enthalpy= 0.122552
Thermal correction to Gibbs Free Energy= 0.083799
Sum of electronic and zero-point Energies= -324.217649
Sum of electronic and thermal Energies= -324.210748
Sum of electronic and thermal Enthalpies= -324.209804
Sum of electronic and thermal Free Energies= -324.248556
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 76.310 24.288 81.561
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.629
Rotational 0.889 2.981 27.148
Vibrational 74.532 18.326 14.784
Vibration 1 0.607 1.940 3.244
Vibration 2 0.612 1.924 2.957
Vibration 3 0.647 1.812 1.965
Vibration 4 0.660 1.770 1.763
Vibration 5 0.687 1.691 1.469
Vibration 6 0.771 1.457 0.940
Vibration 7 0.966 1.017 0.438
Q Log10(Q) Ln(Q)
Total Bot 0.285224D-38 -38.544814 -88.752715
Total V=0 0.164616D+15 14.216472 32.734637
Vib (Bot) 0.396787D-51 -51.401443 -118.356197
Vib (Bot) 1 0.183763D+01 0.264257 0.608474
Vib (Bot) 2 0.157710D+01 0.197858 0.455585
Vib (Bot) 3 0.902494D+00 -0.044556 -0.102594
Vib (Bot) 4 0.796873D+00 -0.098611 -0.227060
Vib (Bot) 5 0.657014D+00 -0.182425 -0.420050
Vib (Bot) 6 0.436793D+00 -0.359724 -0.828295
Vib (Bot) 7 0.244191D+00 -0.612270 -1.409803
Vib (V=0) 0.229004D+02 1.359844 3.131156
Vib (V=0) 1 0.240443D+01 0.381013 0.877314
Vib (V=0) 2 0.215446D+01 0.333338 0.767539
Vib (V=0) 3 0.153174D+01 0.185186 0.426407
Vib (V=0) 4 0.144075D+01 0.158588 0.365162
Vib (V=0) 5 0.132563D+01 0.122423 0.281889
Vib (V=0) 6 0.116392D+01 0.065923 0.151793
Vib (V=0) 7 0.105644D+01 0.023846 0.054908
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.375809D+08 7.574967 17.442006
Rotational 0.191276D+06 5.281662 12.161475
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000014367 -0.000064528 0.000000789
2 6 -0.000030912 0.000008331 -0.000001405
3 6 -0.000002892 0.000020898 0.000002355
4 8 0.000003567 0.000030886 -0.000000876
5 6 0.000010728 0.000011177 0.000000681
6 6 0.000004069 -0.000001271 -0.000000012
7 1 -0.000000313 0.000001687 0.000000429
8 1 0.000000764 -0.000000156 0.000000165
9 1 0.000000310 -0.000000894 0.000000867
10 6 0.000001209 -0.000007458 -0.000000871
11 1 -0.000001782 0.000000315 0.000000162
12 1 0.000001048 0.000000100 -0.000000240
13 1 -0.000000122 0.000000269 -0.000000450
14 1 -0.000000040 0.000000642 -0.000001594
-------------------------------------------------------------------
Cartesian Forces: Max 0.000064528 RMS 0.000013043
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000038887 RMS 0.000011911
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.
Eigenvalues --- 0.00086 0.00126 0.01058 0.01616 0.02618
Eigenvalues --- 0.05481 0.06020 0.06107 0.06114 0.06206
Eigenvalues --- 0.11227 0.12470 0.12996 0.13166 0.15224
Eigenvalues --- 0.15432 0.16859 0.17164 0.18641 0.21993
Eigenvalues --- 0.29952 0.31911 0.33552 0.33976 0.34202
Eigenvalues --- 0.34455 0.34790 0.35160 0.35586 0.37000
Eigenvalues --- 0.38207 0.43573 0.52804 0.55338 1.88878
Eigenvalues --- 9.071721000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Angle between quadratic step and forces= 72.14 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00018783 RMS(Int)= 0.00000002
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49057 0.00002 0.00000 0.00006 0.00006 2.49063
R2 2.65057 -0.00003 0.00000 -0.00020 -0.00020 2.65036
R3 2.70417 -0.00003 0.00000 -0.00003 -0.00003 2.70414
R4 2.82602 0.00000 0.00000 -0.00001 -0.00001 2.82600
R5 2.57098 0.00000 0.00000 0.00002 0.00002 2.57100
R6 2.82731 0.00000 0.00000 0.00000 0.00000 2.82731
R7 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155
R8 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892
R9 2.06275 0.00000 0.00000 0.00000 0.00000 2.06276
R10 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892
R11 2.06970 0.00000 0.00000 0.00000 0.00000 2.06971
R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541
R13 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971
A1 1.84178 0.00002 0.00000 0.00008 0.00008 1.84186
A2 1.95726 -0.00004 0.00000 -0.00007 -0.00007 1.95719
A3 2.10170 0.00002 0.00000 -0.00002 -0.00002 2.10169
A4 2.22423 0.00002 0.00000 0.00009 0.00009 2.22431
A5 1.79563 -0.00004 0.00000 -0.00001 -0.00001 1.79562
A6 2.22398 0.00003 0.00000 0.00014 0.00014 2.22411
A7 2.26358 0.00001 0.00000 -0.00013 -0.00013 2.26345
A8 2.32608 0.00000 0.00000 -0.00001 -0.00001 2.32607
A9 1.93341 0.00000 0.00000 0.00002 0.00002 1.93343
A10 1.92058 0.00000 0.00000 -0.00001 -0.00001 1.92057
A11 1.93343 0.00000 0.00000 0.00000 0.00000 1.93343
A12 1.89860 0.00000 0.00000 -0.00001 -0.00001 1.89859
A13 1.87818 0.00000 0.00000 -0.00001 -0.00001 1.87817
A14 1.89858 0.00000 0.00000 0.00001 0.00001 1.89859
A15 1.94183 0.00000 0.00000 0.00002 0.00002 1.94186
A16 1.93711 0.00000 0.00000 -0.00004 -0.00004 1.93708
A17 1.94185 0.00000 0.00000 0.00001 0.00001 1.94186
A18 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319
A19 1.87392 0.00000 0.00000 0.00000 0.00000 1.87391
A20 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319
D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159
D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000
D4 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159
D5 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159
D6 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000
D7 -2.10039 0.00000 0.00000 0.00028 0.00028 -2.10011
D8 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000
D9 2.09984 0.00000 0.00000 0.00027 0.00027 2.10011
D10 1.04124 0.00000 0.00000 0.00024 0.00024 1.04148
D11 3.14136 0.00000 0.00000 0.00023 0.00023 3.14159
D12 -1.04172 0.00000 0.00000 0.00024 0.00024 -1.04148
D13 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159
D14 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000
D15 1.04444 0.00000 0.00000 -0.00008 -0.00008 1.04436
D16 -3.14151 0.00000 0.00000 -0.00009 -0.00009 -3.14159
D17 -1.04426 0.00000 0.00000 -0.00010 -0.00010 -1.04436
D18 -2.09719 0.00000 0.00000 -0.00004 -0.00004 -2.09724
D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000
D20 2.09730 0.00000 0.00000 -0.00006 -0.00006 2.09724
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000012 0.000300 YES
Maximum Displacement 0.000567 0.001800 YES
RMS Displacement 0.000188 0.001200 YES
Predicted change in Energy=-9.750321D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.318 -DE/DX = 0.0 !
! R2 R(1,4) 1.4026 -DE/DX = 0.0 !
! R3 R(2,3) 1.431 -DE/DX = 0.0 !
! R4 R(2,6) 1.4955 -DE/DX = 0.0 !
! R5 R(3,5) 1.3605 -DE/DX = 0.0 !
! R6 R(3,10) 1.4961 -DE/DX = 0.0 !
! R7 R(5,14) 1.0803 -DE/DX = 0.0 !
! R8 R(6,7) 1.0948 -DE/DX = 0.0 !
! R9 R(6,8) 1.0916 -DE/DX = 0.0 !
! R10 R(6,9) 1.0948 -DE/DX = 0.0 !
! R11 R(10,11) 1.0952 -DE/DX = 0.0 !
! R12 R(10,12) 1.093 -DE/DX = 0.0 !
! R13 R(10,13) 1.0952 -DE/DX = 0.0 !
! A1 A(2,1,4) 105.5264 -DE/DX = 0.0 !
! A2 A(1,2,3) 112.1426 -DE/DX = 0.0 !
! A3 A(1,2,6) 120.4187 -DE/DX = 0.0 !
! A4 A(3,2,6) 127.4387 -DE/DX = 0.0 !
! A5 A(2,3,5) 102.8819 -DE/DX = 0.0 !
! A6 A(2,3,10) 127.4246 -DE/DX = 0.0 !
! A7 A(5,3,10) 129.6936 -DE/DX = 0.0 !
! A8 A(3,5,14) 133.2746 -DE/DX = 0.0 !
! A9 A(2,6,7) 110.7761 -DE/DX = 0.0 !
! A10 A(2,6,8) 110.0413 -DE/DX = 0.0 !
! A11 A(2,6,9) 110.7775 -DE/DX = 0.0 !
! A12 A(7,6,8) 108.7817 -DE/DX = 0.0 !
! A13 A(7,6,9) 107.6117 -DE/DX = 0.0 !
! A14 A(8,6,9) 108.7806 -DE/DX = 0.0 !
! A15 A(3,10,11) 111.2589 -DE/DX = 0.0 !
! A16 A(3,10,12) 110.9884 -DE/DX = 0.0 !
! A17 A(3,10,13) 111.2595 -DE/DX = 0.0 !
! A18 A(11,10,12) 107.8987 -DE/DX = 0.0 !
! A19 A(11,10,13) 107.3675 -DE/DX = 0.0 !
! A20 A(12,10,13) 107.8986 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -0.0004 -DE/DX = 0.0 !
! D2 D(4,1,2,6) 180.0014 -DE/DX = 0.0 !
! D3 D(1,2,3,5) 0.0005 -DE/DX = 0.0 !
! D4 D(1,2,3,10) 179.9989 -DE/DX = 0.0 !
! D5 D(6,2,3,5) -180.0014 -DE/DX = 0.0 !
! D6 D(6,2,3,10) -0.003 -DE/DX = 0.0 !
! D7 D(1,2,6,7) -120.3434 -DE/DX = 0.0 !
! D8 D(1,2,6,8) -0.0155 -DE/DX = 0.0 !
! D9 D(1,2,6,9) 120.3119 -DE/DX = 0.0 !
! D10 D(3,2,6,7) 59.6587 -DE/DX = 0.0 !
! D11 D(3,2,6,8) 179.9866 -DE/DX = 0.0 !
! D12 D(3,2,6,9) -59.686 -DE/DX = 0.0 !
! D13 D(2,3,5,14) 179.9965 -DE/DX = 0.0 !
! D14 D(10,3,5,14) -0.0019 -DE/DX = 0.0 !
! D15 D(2,3,10,11) 59.8418 -DE/DX = 0.0 !
! D16 D(2,3,10,12) -179.995 -DE/DX = 0.0 !
! D17 D(2,3,10,13) -59.8315 -DE/DX = 0.0 !
! D18 D(5,3,10,11) -120.1602 -DE/DX = 0.0 !
! D19 D(5,3,10,12) 0.003 -DE/DX = 0.0 !
! D20 D(5,3,10,13) 120.1665 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT,
HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE.
-- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880
Job cpu time: 0 days 0 hours 41 minutes 39.1 seconds.
File lengths (MBytes): RWF= 1478 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 17 09:17:11 2015.
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