sascha
/
Gibbs
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
Gibbs/gaussian/H-CC-H-CNO-zzz-1-b2opt631s.log

4667 lines
274 KiB
Plaintext
Raw Permalink Blame History

Entering Gaussian System, Link 0=g09
Input=H-CC-H-CNO-zzz-1-b2opt631s.gjf
Output=H-CC-H-CNO-zzz-1-b2opt631s.log
Initial command:
/opt/g09/l1.exe /scratch/g09/Gau-20120.inp -scrdir=/scratch/g09/
Entering Link 1 = /opt/g09/l1.exe PID= 20122.
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
H 0.7089 -2.58805 0.01805
H -1.58579 -0.53797 0.00047
H -0.54507 1.48703 -0.00051
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(2,8) 1.07 estimate D2E/DX2 !
! R5 R(3,5) 1.235 estimate D2E/DX2 !
! R6 R(3,7) 1.07 estimate D2E/DX2 !
! R7 R(5,6) 1.0643 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(1,2,8) 140.3252 estimate D2E/DX2 !
! A4 A(3,2,8) 120.4441 estimate D2E/DX2 !
! A5 A(2,3,5) 104.9296 estimate D2E/DX2 !
! A6 A(2,3,7) 100.2752 estimate D2E/DX2 !
! A7 A(5,3,7) 154.7939 estimate D2E/DX2 !
! A8 A(3,5,6) 144.82 estimate D2E/DX2 !
! D1 D(4,1,2,3) -0.0067 estimate D2E/DX2 !
! D2 D(4,1,2,8) -179.8537 estimate D2E/DX2 !
! D3 D(1,2,3,5) 0.1215 estimate D2E/DX2 !
! D4 D(1,2,3,7) 179.8592 estimate D2E/DX2 !
! D5 D(8,2,3,5) -179.9918 estimate D2E/DX2 !
! D6 D(8,2,3,7) -0.2541 estimate D2E/DX2 !
! D7 D(2,3,5,6) 178.3129 estimate D2E/DX2 !
! D8 D(7,3,5,6) -1.0809 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 33 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 1 0 0.708901 -2.588055 0.018048
7 1 0 -1.585787 -0.537966 0.000467
8 1 0 -0.545073 1.487026 -0.000505
---------------------------------------------------------------------
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 H 2.947845 3.266949 2.192469 2.299430 1.064326
7 H 2.968149 2.025922 1.070000 3.582170 2.249795
8 H 2.155466 1.070000 2.277360 3.338400 3.199753
6 7 8
6 H 0.000000
7 H 3.077136 0.000000
8 H 4.263693 2.276769 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -0.489263 -0.827048 0.000290
2 6 0 0.726604 -0.936630 0.000167
3 6 0 1.109081 0.555116 -0.002176
4 8 0 -1.377210 0.026552 -0.000699
5 6 0 0.032145 1.159720 -0.000303
6 1 0 -0.426312 2.120073 0.017856
7 1 0 2.176333 0.478519 0.000274
8 1 0 1.485519 -1.690916 -0.000698
---------------------------------------------------------------------
Rotational constants (GHZ): 10.7031035 8.1254100 4.6189357
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 160.7869410550 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 160.7852454417 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.353088273 A.U. after 17 cycles
Convg = 0.4491D-08 -V/T = 2.0042
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6160744702D-01 E2= -0.3524502146D-01
alpha-beta T2 = 0.3270139197D+00 E2= -0.1851867188D+00
beta-beta T2 = 0.6160744702D-01 E2= -0.3524502146D-01
E2(B2PLYPD) = -0.2556767617D+00 E(B2PLYPD) = -0.24560876503451D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.76D-03 Max=1.35D-01
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=3.49D-03 Max=6.07D-02
LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-03 Max=1.81D-02
LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-03 Max=1.58D-02
LinEq1: Iter= 4 NonCon= 1 RMS=5.77D-04 Max=7.89D-03
LinEq1: Iter= 5 NonCon= 1 RMS=2.83D-04 Max=3.46D-03
LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-04 Max=1.44D-03
LinEq1: Iter= 7 NonCon= 1 RMS=4.96D-05 Max=4.81D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.20D-05 Max=2.38D-04
LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-05 Max=1.29D-04
LinEq1: Iter= 10 NonCon= 1 RMS=2.74D-06 Max=2.50D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.12D-07 Max=5.68D-06
LinEq1: Iter= 12 NonCon= 1 RMS=1.03D-07 Max=7.80D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.87D-08 Max=2.50D-07
LinEq1: Iter= 14 NonCon= 1 RMS=4.50D-09 Max=8.85D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.23D-09 Max=1.87D-08
LinEq1: Iter= 16 NonCon= 1 RMS=2.46D-10 Max=1.81D-09
LinEq1: Iter= 17 NonCon= 0 RMS=4.74D-11 Max=5.59D-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.
**********************************************************************
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.83740 -14.89877 -10.67423 -10.67243 -10.63916
Alpha occ. eigenvalues -- -1.30545 -1.01607 -0.89553 -0.71914 -0.67142
Alpha occ. eigenvalues -- -0.60593 -0.56441 -0.55454 -0.54830 -0.41600
Alpha occ. eigenvalues -- -0.37548 -0.30660 -0.26324
Alpha virt. eigenvalues -- 0.04191 0.06119 0.14590 0.16376 0.20057
Alpha virt. eigenvalues -- 0.21534 0.28362 0.36194 0.42468 0.44774
Alpha virt. eigenvalues -- 0.58610 0.60152 0.66045 0.68054 0.72062
Alpha virt. eigenvalues -- 0.73970 0.75633 0.78234 0.87456 0.88434
Alpha virt. eigenvalues -- 0.89025 0.93328 0.94313 0.98121 1.03750
Alpha virt. eigenvalues -- 1.07813 1.13829 1.14937 1.24512 1.31534
Alpha virt. eigenvalues -- 1.40601 1.42462 1.51297 1.53680 1.58304
Alpha virt. eigenvalues -- 1.62217 1.68445 1.72272 1.81662 1.83095
Alpha virt. eigenvalues -- 1.95195 2.02639 2.06992 2.13928 2.32149
Alpha virt. eigenvalues -- 2.33074 2.43175 2.45647 2.56811 2.58372
Alpha virt. eigenvalues -- 2.61172 2.75497 2.81095 2.92040 2.99213
Alpha virt. eigenvalues -- 3.13530 3.24101 3.38670 4.06126 4.26151
Alpha virt. eigenvalues -- 4.28648 4.35717 4.59147
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.489346 0.640645 -0.090151 0.206466 -0.228996 0.007134
2 C 0.640645 4.871339 0.283244 -0.080227 -0.090686 0.004171
3 C -0.090151 0.283244 5.011698 -0.033681 0.772300 -0.029602
4 O 0.206466 -0.080227 -0.033681 8.132665 0.156771 -0.023535
5 C -0.228996 -0.090686 0.772300 0.156771 5.140398 0.356900
6 H 0.007134 0.004171 -0.029602 -0.023535 0.356900 0.492517
7 H 0.005567 -0.040597 0.356177 0.001616 -0.019971 -0.000022
8 H -0.027831 0.381456 -0.060271 0.002133 0.002700 -0.000081
7 8
1 N 0.005567 -0.027831
2 C -0.040597 0.381456
3 C 0.356177 -0.060271
4 O 0.001616 0.002133
5 C -0.019971 0.002700
6 H -0.000022 -0.000081
7 H 0.475230 -0.001372
8 H -0.001372 0.486286
Mulliken atomic charges:
1
1 N -0.002180
2 C 0.030653
3 C -0.209715
4 O -0.362208
5 C -0.089417
6 H 0.192517
7 H 0.223372
8 H 0.216978
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.002180
2 C 0.247631
3 C 0.013657
4 O -0.362208
5 C 0.103100
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 282.5870
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 3.0013 Y= 0.6740 Z= 0.0175 Tot= 3.0761
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -25.8368 YY= -26.5389 ZZ= -29.4935
XY= -3.6343 XZ= -0.0105 YZ= 0.0414
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4529 YY= 0.7508 ZZ= -2.2038
XY= -3.6343 XZ= -0.0105 YZ= 0.0414
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 6.8067 YYY= 3.3111 ZZZ= 0.0195 XYY= -0.1652
XXY= -2.5980 XXZ= 0.0107 XZZ= -2.9379 YZZ= -1.0479
YYZ= 0.0938 XYZ= -0.0174
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -156.1788 YYYY= -145.3348 ZZZZ= -27.3982 XXXY= -5.4171
XXXZ= 0.0373 YYYX= -15.6728 YYYZ= 0.1643 ZZZX= 0.0397
ZZZY= -0.0297 XXYY= -51.5982 XXZZ= -34.9769 YYZZ= -33.1401
XXYZ= 0.0042 YYXZ= -0.0319 ZZXY= -0.5501
N-N= 1.607852454417D+02 E-N=-8.953476014098D+02 KE= 2.443168501654D+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 0.148912603 0.236749892 0.000000497
2 6 -0.026181685 -0.073168009 -0.000516416
3 6 -0.073291584 0.080663794 0.000141378
4 8 -0.109943684 -0.061535781 0.000163165
5 6 0.068114728 -0.155732405 0.000754540
6 1 -0.005810026 -0.010128027 -0.000555979
7 1 -0.013949862 -0.032243463 -0.000017269
8 1 0.012149511 0.015394000 0.000030084
-------------------------------------------------------------------
Cartesian Forces: Max 0.236749892 RMS 0.077099944
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.290841732 RMS 0.082714727
Search for a local minimum.
Step number 1 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.02061 0.03171 0.04062 0.04271
Eigenvalues --- 0.15999 0.16000 0.16000 0.22000 0.22000
Eigenvalues --- 0.25000 0.28519 0.37230 0.37230 0.37956
Eigenvalues --- 0.89016 0.90382 0.950321000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.77237629D-01 EMin= 2.36824182D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.419
Iteration 1 RMS(Cart)= 0.11137109 RMS(Int)= 0.00807668
Iteration 2 RMS(Cart)= 0.01596650 RMS(Int)= 0.00023399
Iteration 3 RMS(Cart)= 0.00020836 RMS(Int)= 0.00003446
Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003446
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.30697 -0.00673 0.00000 -0.00230 -0.00230 2.30467
R2 2.32757 -0.01613 0.00000 -0.00573 -0.00573 2.32185
R3 2.91018 0.11746 0.00000 0.08754 0.08754 2.99772
R4 2.02201 0.00543 0.00000 0.00351 0.00351 2.02551
R5 2.33390 0.15256 0.00000 0.05478 0.05478 2.38868
R6 2.02201 0.00595 0.00000 0.00384 0.00384 2.02585
R7 2.01129 0.00813 0.00000 0.00519 0.00519 2.01647
A1 2.46580 -0.29084 0.00000 -0.23122 -0.23122 2.23457
A2 1.73190 0.06927 0.00000 0.05840 0.05840 1.79030
A3 2.44914 -0.05369 0.00000 -0.04746 -0.04746 2.40168
A4 2.10215 -0.01559 0.00000 -0.01094 -0.01094 2.09121
A5 1.83137 0.12807 0.00000 0.10796 0.10796 1.93933
A6 1.75013 -0.02903 0.00000 -0.02042 -0.02042 1.72971
A7 2.70166 -0.09903 0.00000 -0.08753 -0.08753 2.61413
A8 2.52759 -0.01681 0.00000 -0.01611 -0.01611 2.51147
D1 -0.00012 -0.00016 0.00000 -0.00024 -0.00024 -0.00036
D2 -3.13904 -0.00027 0.00000 -0.00033 -0.00033 -3.13937
D3 0.00212 -0.00006 0.00000 -0.00023 -0.00030 0.00182
D4 3.13913 -0.00011 0.00000 -0.00003 0.00003 3.13917
D5 -3.14145 -0.00009 0.00000 -0.00026 -0.00033 3.14141
D6 -0.00444 -0.00014 0.00000 -0.00007 0.00000 -0.00443
D7 3.11215 0.00153 0.00000 0.00185 0.00179 3.11393
D8 -0.01887 -0.00052 0.00000 -0.00053 -0.00046 -0.01932
Item Value Threshold Converged?
Maximum Force 0.290842 0.000450 NO
RMS Force 0.082715 0.000300 NO
Maximum Displacement 0.287880 0.001800 NO
RMS Displacement 0.115065 0.001200 NO
Predicted change in Energy=-1.043278D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.308909 0.460240 0.000058
2 6 0 0.106391 0.663528 0.000003
3 6 0 -0.492262 -0.805499 -0.001365
4 8 0 1.893982 -0.620184 -0.000408
5 6 0 0.427862 -1.672187 0.000219
6 1 0 0.624465 -2.720843 0.017803
7 1 0 -1.536536 -0.563136 0.001212
8 1 0 -0.553666 1.508037 -0.001269
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.219580 0.000000
3 C 2.201435 1.586326 0.000000
4 O 1.228669 2.200772 2.393430 0.000000
5 C 2.307270 2.357734 1.264034 1.804500 0.000000
6 H 3.253931 3.423841 2.217203 2.454541 1.067071
7 H 3.023881 2.050346 1.072032 3.430992 2.255849
8 H 2.137070 1.071855 2.314351 3.243502 3.328247
6 7 8
6 H 0.000000
7 H 3.053833 0.000000
8 H 4.389964 2.292553 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 1.088347 -0.027245 0.000839
2 6 0 0.539065 1.061637 0.001233
3 6 0 -0.998843 0.672717 -0.001934
4 8 0 0.565210 -1.138979 -0.001110
5 6 0 -1.151212 -0.582100 -0.001609
6 1 0 -1.879110 -1.362190 0.014594
7 1 0 -1.422837 1.657335 0.001118
8 1 0 0.827769 2.093878 0.001151
---------------------------------------------------------------------
Rotational constants (GHZ): 9.6672853 8.4592898 4.5115435
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 158.8877196523 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 158.8860670002 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6522224.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.429496605 A.U. after 17 cycles
Convg = 0.6417D-08 -V/T = 2.0056
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6064502311D-01 E2= -0.3480041266D-01
alpha-beta T2 = 0.3212056769D+00 E2= -0.1833818718D+00
beta-beta T2 = 0.6064502311D-01 E2= -0.3480041266D-01
E2(B2PLYPD) = -0.2529826972D+00 E(B2PLYPD) = -0.24568247930245D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.38D-03 Max=1.20D-01
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=3.06D-03 Max=5.04D-02
LinEq1: Iter= 2 NonCon= 1 RMS=1.30D-03 Max=1.46D-02
LinEq1: Iter= 3 NonCon= 1 RMS=7.84D-04 Max=9.03D-03
LinEq1: Iter= 4 NonCon= 1 RMS=3.89D-04 Max=5.29D-03
LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-04 Max=2.32D-03
LinEq1: Iter= 6 NonCon= 1 RMS=9.91D-05 Max=1.41D-03
LinEq1: Iter= 7 NonCon= 1 RMS=5.13D-05 Max=4.59D-04
LinEq1: Iter= 8 NonCon= 1 RMS=1.91D-05 Max=2.18D-04
LinEq1: Iter= 9 NonCon= 1 RMS=9.27D-06 Max=9.61D-05
LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-06 Max=1.68D-05
LinEq1: Iter= 11 NonCon= 1 RMS=3.93D-07 Max=3.03D-06
LinEq1: Iter= 12 NonCon= 1 RMS=7.67D-08 Max=8.44D-07
LinEq1: Iter= 13 NonCon= 1 RMS=1.23D-08 Max=1.03D-07
LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-09 Max=1.96D-08
LinEq1: Iter= 15 NonCon= 1 RMS=3.81D-10 Max=2.36D-09
LinEq1: Iter= 16 NonCon= 1 RMS=7.53D-11 Max=1.00D-09
LinEq1: Iter= 17 NonCon= 0 RMS=1.42D-11 Max=1.18D-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 0.102465566 0.123412783 -0.000143848
2 6 -0.073405675 -0.077019379 -0.000406092
3 6 -0.043110861 0.086778722 0.000240976
4 8 -0.040770170 -0.082044022 0.000261529
5 6 0.054137401 -0.028049744 0.000543767
6 1 0.003755961 -0.004429556 -0.000482199
7 1 -0.013721837 -0.031202901 -0.000046020
8 1 0.010649615 0.012554097 0.000031888
-------------------------------------------------------------------
Cartesian Forces: Max 0.123412783 RMS 0.050007480
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.173946232 RMS 0.047131819
Search for a local minimum.
Step number 2 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -7.37D-02 DEPred=-1.04D-01 R= 7.07D-01
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 7.07D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01970 0.02891 0.04062 0.04271
Eigenvalues --- 0.14387 0.16000 0.16034 0.17802 0.22018
Eigenvalues --- 0.27305 0.37220 0.37230 0.37949 0.76042
Eigenvalues --- 0.85569 0.93261 1.606381000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.49939837D-01 EMin= 2.36823779D-03
Quartic linear search produced a step of 0.38019.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.764
Iteration 1 RMS(Cart)= 0.18916615 RMS(Int)= 0.07174205
Iteration 2 RMS(Cart)= 0.10815761 RMS(Int)= 0.02947543
Iteration 3 RMS(Cart)= 0.06242819 RMS(Int)= 0.00426498
Iteration 4 RMS(Cart)= 0.00395122 RMS(Int)= 0.00005466
Iteration 5 RMS(Cart)= 0.00000627 RMS(Int)= 0.00005459
Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005459
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.30467 0.05393 -0.00087 0.04451 0.04364 2.34831
R2 2.32185 0.05273 -0.00218 0.04432 0.04215 2.36399
R3 2.99772 -0.02179 0.03328 -0.03778 -0.00449 2.99323
R4 2.02551 0.00333 0.00133 0.00648 0.00781 2.03332
R5 2.38868 0.06442 0.02083 0.07542 0.09625 2.48493
R6 2.02585 0.00631 0.00146 0.01180 0.01326 2.03911
R7 2.01647 0.00504 0.00197 0.00967 0.01164 2.02811
A1 2.23457 -0.17395 -0.08791 -0.41610 -0.50401 1.73057
A2 1.79030 -0.04837 0.02220 -0.11930 -0.09710 1.69320
A3 2.40168 0.00786 -0.01804 0.01220 -0.00585 2.39583
A4 2.09121 0.04051 -0.00416 0.10710 0.10295 2.19415
A5 1.93933 -0.05206 0.04105 -0.12726 -0.08621 1.85311
A6 1.72971 0.05997 -0.00776 0.16258 0.15481 1.88453
A7 2.61413 -0.00790 -0.03328 -0.03531 -0.06859 2.54554
A8 2.51147 0.00583 -0.00613 0.01845 0.01232 2.52380
D1 -0.00036 -0.00027 -0.00009 -0.00117 -0.00126 -0.00162
D2 -3.13937 -0.00030 -0.00012 -0.00132 -0.00145 -3.14081
D3 0.00182 -0.00034 -0.00011 -0.00171 -0.00193 -0.00010
D4 3.13917 -0.00004 0.00001 -0.00040 -0.00029 3.13888
D5 3.14141 -0.00034 -0.00012 -0.00170 -0.00193 3.13948
D6 -0.00443 -0.00004 0.00000 -0.00039 -0.00029 -0.00472
D7 3.11393 0.00069 0.00068 0.00282 0.00338 3.11731
D8 -0.01932 -0.00009 -0.00017 -0.00048 -0.00053 -0.01986
Item Value Threshold Converged?
Maximum Force 0.173946 0.000450 NO
RMS Force 0.047132 0.000300 NO
Maximum Displacement 1.275016 0.001800 NO
RMS Displacement 0.326975 0.001200 NO
Predicted change in Energy=-9.530877D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.342735 0.392075 0.000375
2 6 0 0.141391 0.709889 -0.000392
3 6 0 -0.447634 -0.760464 -0.000561
4 8 0 1.219272 -0.852787 0.002459
5 6 0 0.588481 -1.570158 0.000037
6 1 0 0.895129 -2.598532 0.015378
7 1 0 -1.524238 -0.687906 0.001565
8 1 0 -0.435991 1.617840 -0.002610
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.242672 0.000000
3 C 2.129265 1.583948 0.000000
4 O 1.250971 1.898366 1.669464 0.000000
5 C 2.102204 2.323468 1.314967 0.955262 0.000000
6 H 3.023956 3.393232 2.276348 1.775630 1.073230
7 H 3.063641 2.174432 1.079048 2.748460 2.289530
8 H 2.160179 1.075987 2.378334 2.973872 3.348564
6 7 8
6 H 0.000000
7 H 3.082859 0.000000
8 H 4.421538 2.549659 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 0.746288 -0.864684 -0.000172
2 6 0 1.172019 0.302786 0.000868
3 6 0 -0.238684 1.023066 -0.000797
4 8 0 -0.482193 -0.628542 0.000226
5 6 0 -1.139233 0.064867 -0.002541
6 1 0 -2.191252 -0.147018 0.010950
7 1 0 -0.068538 2.088610 0.002639
8 1 0 2.128710 0.795220 0.000625
---------------------------------------------------------------------
Rotational constants (GHZ): 14.3323516 9.3837079 5.6708931
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 178.7912297252 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 178.7896754972 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6522071.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.077865290 A.U. after 15 cycles
Convg = 0.4368D-08 -V/T = 1.9934
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4739347732D-01 E2= -0.3184082958D-01
alpha-beta T2 = 0.2477597600D+00 E2= -0.1661559173D+00
beta-beta T2 = 0.4739347732D-01 E2= -0.3184082958D-01
E2(B2PLYPD) = -0.2298375765D+00 E(B2PLYPD) = -0.24530770286648D+03
IDoAtm=11111111
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=6340525.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=4.90D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.02D-03 Max=1.27D-02
LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=9.18D-03
LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-04 Max=3.24D-03
LinEq1: Iter= 4 NonCon= 1 RMS=6.95D-05 Max=1.01D-03
LinEq1: Iter= 5 NonCon= 1 RMS=3.98D-05 Max=5.13D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-05 Max=1.26D-04
LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-06 Max=3.94D-05
LinEq1: Iter= 8 NonCon= 1 RMS=1.26D-06 Max=8.56D-06
LinEq1: Iter= 9 NonCon= 1 RMS=3.49D-07 Max=4.35D-06
LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-07 Max=1.74D-06
LinEq1: Iter= 11 NonCon= 1 RMS=4.00D-08 Max=3.93D-07
LinEq1: Iter= 12 NonCon= 1 RMS=5.56D-09 Max=4.05D-08
LinEq1: Iter= 13 NonCon= 1 RMS=1.23D-09 Max=1.39D-08
LinEq1: Iter= 14 NonCon= 1 RMS=2.02D-10 Max=1.57D-09
LinEq1: Iter= 15 NonCon= 0 RMS=5.10D-11 Max=3.48D-10
Linear equations converged to 1.000D-10 1.000D-09 after 15 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 0.104963628 0.089793527 0.000120653
2 6 -0.161838776 -0.083042422 -0.000406509
3 6 -0.262575359 0.121169371 -0.000449138
4 8 1.124716618 0.711215110 0.002655504
5 6 -0.791817071 -0.795838561 -0.001082399
6 1 -0.012193896 -0.025848545 -0.000593329
7 1 -0.011235193 -0.025471404 -0.000250935
8 1 0.009980048 0.008022924 0.000006154
-------------------------------------------------------------------
Cartesian Forces: Max 1.124716618 RMS 0.363358664
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 3.349310735 RMS 1.164872110
Search for a local minimum.
Step number 3 out of a maximum of 33
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= 3.75D-01 DEPred=-9.53D-02 R=-3.93D+00
Trust test=-3.93D+00 RLast= 5.69D-01 DXMaxT set to 2.52D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01833 0.02614 0.04062 0.04271
Eigenvalues --- 0.13021 0.16000 0.16044 0.19143 0.26896
Eigenvalues --- 0.37180 0.37229 0.37934 0.58062 0.80101
Eigenvalues --- 0.88080 1.33539 16.213861000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.07380779D+00 EMin= 2.36822828D-03
Quartic linear search produced a step of -0.57830.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.295
Iteration 1 RMS(Cart)= 0.17520157 RMS(Int)= 0.01512602
Iteration 2 RMS(Cart)= 0.02568134 RMS(Int)= 0.00020067
Iteration 3 RMS(Cart)= 0.00036717 RMS(Int)= 0.00002213
Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002213
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.34831 0.98393 -0.02524 0.07459 0.04935 2.39766
R2 2.36399 -0.81874 -0.02437 0.00914 -0.01523 2.34877
R3 2.99323 1.07474 0.00260 0.01884 0.02144 3.01467
R4 2.03332 0.00142 -0.00452 0.00472 0.00020 2.03353
R5 2.48493 -0.12755 -0.05566 0.04075 -0.01491 2.47001
R6 2.03911 0.00950 -0.00767 0.00934 0.00168 2.04078
R7 2.02811 0.02128 -0.00673 0.00801 0.00128 2.02939
A1 1.73057 2.47991 0.29147 -0.16767 0.12380 1.85437
A2 1.69320 3.34931 0.05615 0.09342 0.14957 1.84277
A3 2.39583 -1.68758 0.00338 -0.08339 -0.08001 2.31582
A4 2.19415 -1.66173 -0.05953 -0.01003 -0.06956 2.12459
A5 1.85311 1.90069 0.04986 0.00119 0.05105 1.90416
A6 1.88453 -0.92366 -0.08953 0.07603 -0.01350 1.87102
A7 2.54554 -0.97701 0.03966 -0.07721 -0.03754 2.50800
A8 2.52380 -0.03863 -0.00713 0.01245 0.00532 2.52912
D1 -0.00162 -0.00360 0.00073 -0.00113 -0.00041 -0.00203
D2 -3.14081 -0.00491 0.00084 -0.00132 -0.00048 -3.14129
D3 -0.00010 -0.00145 0.00111 -0.00149 -0.00034 -0.00044
D4 3.13888 -0.00008 0.00017 -0.00019 -0.00007 3.13881
D5 3.13948 -0.00162 0.00111 -0.00150 -0.00034 3.13914
D6 -0.00472 -0.00025 0.00017 -0.00021 -0.00008 -0.00480
D7 3.11731 0.00442 -0.00195 0.00236 0.00046 3.11777
D8 -0.01986 -0.00294 0.00031 -0.00045 -0.00019 -0.02004
Item Value Threshold Converged?
Maximum Force 3.349311 0.000450 NO
RMS Force 1.164872 0.000300 NO
Maximum Displacement 0.691584 0.001800 NO
RMS Displacement 0.195069 0.001200 NO
Predicted change in Energy=-4.889511D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.389927 0.526964 -0.000066
2 6 0 0.131162 0.686123 -0.000589
3 6 0 -0.486761 -0.784635 -0.000191
4 8 0 1.585243 -0.700504 0.002943
5 6 0 0.486271 -1.657363 -0.000014
6 1 0 0.728300 -2.703536 0.014948
7 1 0 -1.561563 -0.679489 0.002249
8 1 0 -0.493433 1.562397 -0.003028
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.268787 0.000000
3 C 2.289596 1.595292 0.000000
4 O 1.242913 2.009252 2.073713 0.000000
5 C 2.363869 2.370238 1.307075 1.457164 0.000000
6 H 3.297591 3.441889 2.271295 2.178678 1.073909
7 H 3.188546 2.174907 1.079936 3.146876 2.269332
8 H 2.149226 1.076096 2.347044 3.072726 3.365514
6 7 8
6 H 0.000000
7 H 3.056207 0.000000
8 H 4.437470 2.483341 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 1.042835 -0.614313 -0.000320
2 6 0 0.985952 0.653198 0.000732
3 6 0 -0.568369 1.012423 -0.000562
4 8 0 -0.133648 -1.015212 0.000530
5 6 0 -1.263208 -0.094663 -0.002797
6 1 0 -2.253115 -0.510830 0.010245
7 1 0 -0.647249 2.089467 0.003174
8 1 0 1.743452 1.417511 0.000344
---------------------------------------------------------------------
Rotational constants (GHZ): 11.1091752 8.5436160 4.8294877
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 162.8474009012 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 162.8458452880 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6522238.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.480191368 A.U. after 16 cycles
Convg = 0.4441D-08 -V/T = 2.0057
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5345745857D-01 E2= -0.3311435507D-01
alpha-beta T2 = 0.2852639196D+00 E2= -0.1760240785D+00
beta-beta T2 = 0.5345745857D-01 E2= -0.3311435507D-01
E2(B2PLYPD) = -0.2422527886D+00 E(B2PLYPD) = -0.24572244415652D+03
IDoAtm=11111111
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=6340546.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.79D-03 Max=6.43D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=2.25D-02
LinEq1: Iter= 2 NonCon= 1 RMS=7.93D-04 Max=1.32D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.11D-04 Max=5.69D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.47D-04 Max=1.46D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.51D-05 Max=6.04D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.80D-04
LinEq1: Iter= 7 NonCon= 1 RMS=5.73D-06 Max=6.25D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.85D-06 Max=3.78D-05
LinEq1: Iter= 9 NonCon= 1 RMS=9.45D-07 Max=9.51D-06
LinEq1: Iter= 10 NonCon= 1 RMS=5.21D-07 Max=8.38D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.10D-07 Max=8.11D-07
LinEq1: Iter= 12 NonCon= 1 RMS=2.30D-08 Max=2.12D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.78D-09 Max=5.88D-08
LinEq1: Iter= 14 NonCon= 1 RMS=7.54D-10 Max=6.43D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.21D-10 Max=8.13D-10
LinEq1: Iter= 16 NonCon= 0 RMS=2.74D-11 Max=2.28D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.006670110 0.085351135 -0.000029464
2 6 -0.081821806 -0.067461489 -0.000356076
3 6 -0.059072918 0.100994020 -0.000010787
4 8 0.108896559 -0.166450944 0.000096204
5 6 0.031816079 0.062834704 0.000854893
6 1 0.003352334 0.001531656 -0.000414092
7 1 -0.004330149 -0.025348309 -0.000133861
8 1 0.007830011 0.008549227 -0.000006817
-------------------------------------------------------------------
Cartesian Forces: Max 0.166450944 RMS 0.056862310
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.191158810 RMS 0.074436640
Search for a local minimum.
Step number 4 out of a maximum of 33
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= -4.00D-02 DEPred=-4.89D-01 R= 8.17D-02
Trust test= 8.17D-02 RLast= 4.53D-01 DXMaxT set to 1.26D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01771 0.02518 0.04062 0.04271
Eigenvalues --- 0.13834 0.16000 0.16161 0.20328 0.27169
Eigenvalues --- 0.37187 0.37236 0.37939 0.61927 0.79631
Eigenvalues --- 0.95186 1.96484 4.318201000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-8.30710352D-02 EMin= 2.36831936D-03
Quartic linear search produced a step of -0.19298.
Maximum step size ( 0.126) exceeded in Quadratic search.
-- Step size scaled by 0.260
Iteration 1 RMS(Cart)= 0.03678711 RMS(Int)= 0.00069457
Iteration 2 RMS(Cart)= 0.00072020 RMS(Int)= 0.00001138
Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001138
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.39766 0.11159 -0.01794 0.02777 0.00982 2.40748
R2 2.34877 0.18149 -0.00519 0.03510 0.02990 2.37867
R3 3.01467 -0.11815 -0.00327 -0.02244 -0.02571 2.98895
R4 2.03353 0.00242 -0.00155 0.00315 0.00160 2.03513
R5 2.47001 -0.01680 -0.01570 0.02156 0.00586 2.47588
R6 2.04078 0.00184 -0.00288 0.00380 0.00092 2.04170
R7 2.02939 -0.00074 -0.00249 0.00301 0.00052 2.02991
A1 1.85437 0.19116 0.07337 -0.03163 0.04174 1.89611
A2 1.84277 0.01164 -0.01013 0.04137 0.03125 1.87402
A3 2.31582 -0.01735 0.01657 -0.04584 -0.02928 2.28655
A4 2.12459 0.00571 -0.00644 0.00447 -0.00197 2.12262
A5 1.90416 -0.13990 0.00679 -0.04226 -0.03547 1.86869
A6 1.87102 0.09613 -0.02727 0.07303 0.04576 1.91678
A7 2.50800 0.04378 0.02048 -0.03077 -0.01029 2.49771
A8 2.52912 0.00734 -0.00340 0.00036 -0.00305 2.52607
D1 -0.00203 0.00039 0.00032 0.00008 0.00041 -0.00162
D2 -3.14129 0.00033 0.00037 -0.00006 0.00031 -3.14098
D3 -0.00044 0.00016 0.00044 -0.00059 -0.00013 -0.00057
D4 3.13881 0.00021 0.00007 0.00053 0.00058 3.13939
D5 3.13914 0.00017 0.00044 -0.00056 -0.00010 3.13904
D6 -0.00480 0.00022 0.00007 0.00057 0.00062 -0.00418
D7 3.11777 0.00018 -0.00074 0.00204 0.00132 3.11909
D8 -0.02004 0.00021 0.00014 -0.00002 0.00009 -0.01995
Item Value Threshold Converged?
Maximum Force 0.191159 0.000450 NO
RMS Force 0.074437 0.000300 NO
Maximum Displacement 0.131089 0.001800 NO
RMS Displacement 0.037109 0.001200 NO
Predicted change in Energy=-2.199259D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.391646 0.523003 0.000005
2 6 0 0.126054 0.668995 -0.000522
3 6 0 -0.516102 -0.776470 0.000157
4 8 0 1.654612 -0.707956 0.002795
5 6 0 0.472380 -1.636395 0.000312
6 1 0 0.727106 -2.679840 0.014628
7 1 0 -1.593715 -0.698661 0.001975
8 1 0 -0.482835 1.557280 -0.003098
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.273985 0.000000
3 C 2.308274 1.581686 0.000000
4 O 1.258737 2.057303 2.171797 0.000000
5 C 2.346923 2.331258 1.310178 1.503223 0.000000
6 H 3.271090 3.402380 2.273454 2.179159 1.074183
7 H 3.225654 2.197292 1.080420 3.248341 2.268941
8 H 2.140892 1.076942 2.333989 3.114484 3.333467
6 7 8
6 H 0.000000
7 H 3.051466 0.000000
8 H 4.406525 2.514627 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 1.079342 -0.533938 -0.000183
2 6 0 0.917676 0.729748 0.000704
3 6 0 -0.639582 1.006656 -0.000411
4 8 0 -0.052683 -1.084336 0.000328
5 6 0 -1.237461 -0.159149 -0.002593
6 1 0 -2.189432 -0.656610 0.009762
7 1 0 -0.822382 2.071496 0.002534
8 1 0 1.634092 1.533832 0.000161
---------------------------------------------------------------------
Rotational constants (GHZ): 10.4897780 8.6528047 4.7415916
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.2325626997 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.2310231946 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6522224.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.499178440 A.U. after 14 cycles
Convg = 0.5083D-08 -V/T = 2.0064
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5436559134D-01 E2= -0.3327476535D-01
alpha-beta T2 = 0.2906171423D+00 E2= -0.1772354118D+00
beta-beta T2 = 0.5436559134D-01 E2= -0.3327476535D-01
E2(B2PLYPD) = -0.2437849425D+00 E(B2PLYPD) = -0.24574296338259D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=5.87D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=2.29D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.53D-04 Max=1.33D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.49D-04 Max=6.61D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.73D-04 Max=2.34D-03
LinEq1: Iter= 5 NonCon= 1 RMS=7.52D-05 Max=7.68D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.12D-05 Max=1.95D-04
LinEq1: Iter= 7 NonCon= 1 RMS=8.00D-06 Max=1.02D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=4.28D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-06 Max=1.96D-05
LinEq1: Iter= 10 NonCon= 1 RMS=6.22D-07 Max=7.76D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.41D-07 Max=1.07D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.97D-08 Max=3.60D-07
LinEq1: Iter= 13 NonCon= 1 RMS=5.50D-09 Max=4.98D-08
LinEq1: Iter= 14 NonCon= 1 RMS=8.44D-10 Max=5.42D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.29D-10 Max=8.37D-10
LinEq1: Iter= 16 NonCon= 0 RMS=2.62D-11 Max=1.97D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.003409067 0.074535225 -0.000026098
2 6 -0.066034348 -0.065330860 -0.000280791
3 6 -0.028415892 0.091917652 -0.000030033
4 8 0.044194513 -0.133745757 -0.000026264
5 6 0.047046954 0.047297421 0.000857506
6 1 0.000014743 0.000203626 -0.000414867
7 1 -0.001505072 -0.022505516 -0.000088406
8 1 0.008108169 0.007628209 0.000008953
-------------------------------------------------------------------
Cartesian Forces: Max 0.133745757 RMS 0.044896814
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.140024498 RMS 0.054567630
Search for a local minimum.
Step number 5 out of a maximum of 33
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
DE= -2.05D-02 DEPred=-2.20D-02 R= 9.33D-01
SS= 1.41D+00 RLast= 9.35D-02 DXNew= 2.1213D-01 2.8045D-01
Trust test= 9.33D-01 RLast= 9.35D-02 DXMaxT set to 2.12D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01725 0.02460 0.04062 0.04271
Eigenvalues --- 0.10982 0.16000 0.16421 0.20698 0.27276
Eigenvalues --- 0.37200 0.37252 0.37936 0.61000 0.79369
Eigenvalues --- 0.94991 2.49802 8.510011000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-6.70502723D-02 EMin= 2.36827597D-03
Quartic linear search produced a step of 1.24714.
Maximum step size ( 0.212) exceeded in Quadratic search.
-- Step size scaled by 0.400
Iteration 1 RMS(Cart)= 0.06906462 RMS(Int)= 0.00323411
Iteration 2 RMS(Cart)= 0.00361723 RMS(Int)= 0.00007975
Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00007974
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007974
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.40748 0.04730 0.01225 0.03630 0.04855 2.45604
R2 2.37867 0.14002 0.03729 0.05740 0.09469 2.47336
R3 2.98895 -0.11380 -0.03207 -0.07821 -0.11028 2.87867
R4 2.03513 0.00171 0.00199 0.00450 0.00649 2.04162
R5 2.47588 0.00433 0.00731 0.04118 0.04849 2.52437
R6 2.04170 -0.00012 0.00114 0.00124 0.00239 2.04409
R7 2.02991 -0.00020 0.00065 0.00477 0.00542 2.03533
A1 1.89611 0.03634 0.05205 -0.07825 -0.02619 1.86991
A2 1.87402 -0.07013 0.03897 0.04887 0.08784 1.96185
A3 2.28655 0.02387 -0.03651 -0.07087 -0.10738 2.17917
A4 2.12262 0.04625 -0.00246 0.02200 0.01954 2.14216
A5 1.86869 -0.12559 -0.04423 -0.03687 -0.08110 1.78759
A6 1.91678 0.08582 0.05707 0.10642 0.16348 2.08027
A7 2.49771 0.03976 -0.01283 -0.06955 -0.08238 2.41533
A8 2.52607 0.00015 -0.00380 -0.03086 -0.03466 2.49141
D1 -0.00162 0.00038 0.00051 0.00165 0.00215 0.00053
D2 -3.14098 0.00037 0.00039 0.00166 0.00205 -3.13893
D3 -0.00057 0.00017 -0.00017 0.00113 0.00082 0.00025
D4 3.13939 0.00022 0.00073 0.00292 0.00377 -3.14002
D5 3.13904 0.00016 -0.00012 0.00097 0.00073 3.13977
D6 -0.00418 0.00021 0.00077 0.00277 0.00368 -0.00050
D7 3.11909 0.00025 0.00165 0.00398 0.00543 3.12452
D8 -0.01995 0.00023 0.00011 0.00083 0.00114 -0.01881
Item Value Threshold Converged?
Maximum Force 0.140024 0.000450 NO
RMS Force 0.054568 0.000300 NO
Maximum Displacement 0.160258 0.001800 NO
RMS Displacement 0.067953 0.001200 NO
Predicted change in Energy=-2.744978D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.412018 0.530780 0.000142
2 6 0 0.115873 0.626547 0.000112
3 6 0 -0.566958 -0.735170 0.001300
4 8 0 1.704495 -0.744968 0.000552
5 6 0 0.470411 -1.576793 0.002303
6 1 0 0.725463 -2.623139 0.014490
7 1 0 -1.647562 -0.783466 -0.000101
8 1 0 -0.434595 1.556166 -0.002546
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.299678 0.000000
3 C 2.349251 1.523329 0.000000
4 O 1.308845 2.098755 2.271475 0.000000
5 C 2.308353 2.231683 1.335840 1.488254 0.000000
6 H 3.227812 3.306397 2.288003 2.118071 1.077051
7 H 3.329906 2.257840 1.081683 3.352279 2.261678
8 H 2.112204 1.080377 2.295159 3.141804 3.261057
6 7 8
6 H 0.000000
7 H 3.002642 0.000000
8 H 4.337352 2.635370 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 1.204821 -0.184123 0.000699
2 6 0 0.600994 0.966771 0.000855
3 6 0 -0.915875 0.826633 -0.000397
4 8 0 0.276462 -1.106740 -0.001188
5 6 0 -1.081977 -0.498840 -0.000919
6 1 0 -1.835401 -1.268441 0.009384
7 1 0 -1.528060 1.718409 -0.001873
8 1 0 1.099165 1.925436 -0.000125
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0529905 8.8135786 4.6962986
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 159.9452832981 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 159.9437913427 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521932.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.525252456 A.U. after 15 cycles
Convg = 0.7037D-08 -V/T = 2.0074
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5520949654D-01 E2= -0.3346366010D-01
alpha-beta T2 = 0.2961998804D+00 E2= -0.1786913708D+00
beta-beta T2 = 0.5520949654D-01 E2= -0.3346366010D-01
E2(B2PLYPD) = -0.2456186910D+00 E(B2PLYPD) = -0.24577087114721D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.92D-03 Max=6.33D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.95D-03 Max=2.41D-02
LinEq1: Iter= 2 NonCon= 1 RMS=9.07D-04 Max=1.71D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.88D-04 Max=8.75D-03
LinEq1: Iter= 4 NonCon= 1 RMS=2.01D-04 Max=2.57D-03
LinEq1: Iter= 5 NonCon= 1 RMS=8.93D-05 Max=8.85D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-05 Max=4.70D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-05 Max=1.90D-04
LinEq1: Iter= 8 NonCon= 1 RMS=4.63D-06 Max=5.95D-05
LinEq1: Iter= 9 NonCon= 1 RMS=9.30D-07 Max=9.06D-06
LinEq1: Iter= 10 NonCon= 1 RMS=4.96D-07 Max=9.68D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.52D-07 Max=1.61D-06
LinEq1: Iter= 12 NonCon= 1 RMS=3.21D-08 Max=3.99D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.93D-09 Max=4.84D-08
LinEq1: Iter= 14 NonCon= 1 RMS=7.94D-10 Max=6.26D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.29D-10 Max=9.65D-10
LinEq1: Iter= 16 NonCon= 0 RMS=2.01D-11 Max=1.32D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.017092804 0.037094830 -0.000233630
2 6 -0.038660109 -0.033884551 -0.000202533
3 6 0.018426330 0.058588779 -0.000102893
4 8 -0.015677188 -0.080518950 0.000407711
5 6 0.048621898 0.027337799 0.000348990
6 1 -0.005163330 -0.000747429 -0.000413998
7 1 0.003558317 -0.011970490 0.000122266
8 1 0.005986886 0.004100011 0.000074086
-------------------------------------------------------------------
Cartesian Forces: Max 0.080518950 RMS 0.027507623
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.134655821 RMS 0.051231415
Search for a local minimum.
Step number 6 out of a maximum of 33
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
DE= -2.79D-02 DEPred=-2.74D-02 R= 1.02D+00
SS= 1.41D+00 RLast= 2.96D-01 DXNew= 3.5676D-01 8.8785D-01
Trust test= 1.02D+00 RLast= 2.96D-01 DXMaxT set to 3.57D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01554 0.02106 0.04063 0.04270
Eigenvalues --- 0.12039 0.16000 0.16514 0.22639 0.27258
Eigenvalues --- 0.37211 0.37257 0.37940 0.62022 0.77840
Eigenvalues --- 0.91509 1.99768 24.339321000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.60967221D-02 EMin= 2.36894609D-03
Quartic linear search produced a step of 0.68106.
Iteration 1 RMS(Cart)= 0.07536809 RMS(Int)= 0.00822997
Iteration 2 RMS(Cart)= 0.01044158 RMS(Int)= 0.00080807
Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00080801
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080801
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.45604 -0.02948 0.03307 0.00429 0.03736 2.49339
R2 2.47336 0.07498 0.06449 0.03361 0.09810 2.57145
R3 2.87867 -0.09478 -0.07511 -0.14709 -0.22220 2.65648
R4 2.04162 0.00048 0.00442 0.00185 0.00627 2.04789
R5 2.52437 0.01700 0.03303 0.02694 0.05997 2.58434
R6 2.04409 -0.00302 0.00163 -0.00745 -0.00582 2.03827
R7 2.03533 -0.00050 0.00369 0.00219 0.00588 2.04121
A1 1.86991 -0.08230 -0.01784 -0.02717 -0.04501 1.82491
A2 1.96185 -0.13466 0.05982 0.00334 0.06316 2.02501
A3 2.17917 0.05994 -0.07313 -0.05168 -0.12482 2.05435
A4 2.14216 0.07472 0.01331 0.04834 0.06165 2.20382
A5 1.78759 -0.08204 -0.05524 0.05824 0.00292 1.79051
A6 2.08027 0.05340 0.11134 0.05204 0.16325 2.24352
A7 2.41533 0.02863 -0.05610 -0.11030 -0.16645 2.24888
A8 2.49141 -0.01056 -0.02360 -0.09354 -0.11714 2.37427
D1 0.00053 -0.00048 0.00147 -0.01851 -0.01697 -0.01644
D2 -3.13893 -0.00043 0.00140 -0.01663 -0.01530 3.12896
D3 0.00025 -0.00033 0.00056 -0.02788 -0.02841 -0.02816
D4 -3.14002 0.00001 0.00257 -0.00962 -0.00590 3.13727
D5 3.13977 -0.00039 0.00049 -0.02985 -0.03051 3.10926
D6 -0.00050 -0.00005 0.00250 -0.01159 -0.00800 -0.00850
D7 3.12452 0.00052 0.00370 0.01868 0.02015 -3.13852
D8 -0.01881 0.00007 0.00078 -0.00506 -0.00205 -0.02086
Item Value Threshold Converged?
Maximum Force 0.134656 0.000450 NO
RMS Force 0.051231 0.000300 NO
Maximum Displacement 0.189983 0.001800 NO
RMS Displacement 0.076891 0.001200 NO
Predicted change in Energy=-1.283453D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.404371 0.565275 -0.004205
2 6 0 0.085092 0.586268 -0.004963
3 6 0 -0.551713 -0.666828 0.013853
4 8 0 1.725430 -0.756400 0.037627
5 6 0 0.502705 -1.537396 -0.010155
6 1 0 0.624929 -2.610617 -0.012886
7 1 0 -1.608252 -0.883781 0.020444
8 1 0 -0.403415 1.553435 -0.023463
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.319446 0.000000
3 C 2.311855 1.405747 0.000000
4 O 1.360755 2.120207 2.279029 0.000000
5 C 2.287851 2.164341 1.367575 1.451652 0.000000
6 H 3.270153 3.242153 2.272337 2.156798 1.080162
7 H 3.343093 2.242566 1.078603 3.336159 2.210042
8 H 2.060321 1.083695 2.225523 3.141823 3.220942
6 7 8
6 H 0.000000
7 H 2.823149 0.000000
8 H 4.289165 2.719114 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 1.226747 -0.030259 -0.011890
2 6 0 0.429743 1.021237 -0.003062
3 6 0 -0.949420 0.749676 0.013960
4 8 0 0.384272 -1.098347 0.020916
5 6 0 -0.984570 -0.616973 -0.022048
6 1 0 -1.754084 -1.374942 -0.031111
7 1 0 -1.771723 1.447553 0.027040
8 1 0 0.889890 2.002337 -0.013135
---------------------------------------------------------------------
Rotational constants (GHZ): 9.9833062 9.0875487 4.7589052
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 160.4349772409 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 160.4335700041 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.536661778 A.U. after 15 cycles
Convg = 0.7073D-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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5609382475D-01 E2= -0.3379474840D-01
alpha-beta T2 = 0.2994419505D+00 E2= -0.1796566546D+00
beta-beta T2 = 0.5609382475D-01 E2= -0.3379474840D-01
E2(B2PLYPD) = -0.2472461514D+00 E(B2PLYPD) = -0.24578390792908D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.86D-03 Max=7.25D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.94D-03 Max=2.48D-02
LinEq1: Iter= 2 NonCon= 1 RMS=9.17D-04 Max=1.73D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.94D-04 Max=9.29D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.97D-04 Max=2.45D-03
LinEq1: Iter= 5 NonCon= 1 RMS=9.03D-05 Max=8.29D-04
LinEq1: Iter= 6 NonCon= 1 RMS=3.49D-05 Max=6.34D-04
LinEq1: Iter= 7 NonCon= 1 RMS=2.26D-05 Max=3.35D-04
LinEq1: Iter= 8 NonCon= 1 RMS=4.90D-06 Max=5.15D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-06 Max=2.82D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.80D-07 Max=5.06D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-07 Max=1.11D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.56D-08 Max=1.99D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.39D-09 Max=3.10D-08
LinEq1: Iter= 14 NonCon= 1 RMS=8.85D-10 Max=7.41D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.91D-10 Max=1.37D-09
LinEq1: Iter= 16 NonCon= 0 RMS=5.15D-11 Max=4.84D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.017463866 0.000544738 0.004124744
2 6 -0.004468997 0.035212000 0.000021780
3 6 0.018038230 -0.017642446 -0.003755896
4 8 -0.032238150 -0.050156168 -0.008941570
5 6 0.032441521 0.030045905 0.008743157
6 1 0.002611610 0.002094985 0.000684978
7 1 0.000589440 0.000007104 -0.000959101
8 1 0.000490212 -0.000106118 0.000081908
-------------------------------------------------------------------
Cartesian Forces: Max 0.050156168 RMS 0.018157461
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.157842011 RMS 0.053808994
Search for a local minimum.
Step number 7 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7
DE= -1.30D-02 DEPred=-1.28D-02 R= 1.02D+00
SS= 1.41D+00 RLast= 4.00D-01 DXNew= 6.0000D-01 1.2013D+00
Trust test= 1.02D+00 RLast= 4.00D-01 DXMaxT set to 6.00D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00235 0.01356 0.01590 0.03799 0.04274
Eigenvalues --- 0.12582 0.16003 0.16736 0.23264 0.32054
Eigenvalues --- 0.37215 0.37298 0.37943 0.61254 0.77421
Eigenvalues --- 0.90938 1.98956 22.249101000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.94094386D-02 EMin= 2.35073416D-03
Quartic linear search produced a step of -0.04165.
Maximum step size ( 0.600) exceeded in Quadratic search.
-- Step size scaled by 0.810
Iteration 1 RMS(Cart)= 0.18193669 RMS(Int)= 0.04014230
Iteration 2 RMS(Cart)= 0.07306668 RMS(Int)= 0.00383035
Iteration 3 RMS(Cart)= 0.00321859 RMS(Int)= 0.00316166
Iteration 4 RMS(Cart)= 0.00000931 RMS(Int)= 0.00316166
Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00316166
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49339 -0.04891 -0.00156 0.02174 0.02019 2.51358
R2 2.57145 0.04083 -0.00409 0.06030 0.05621 2.62767
R3 2.65648 -0.03718 0.00925 -0.09534 -0.08609 2.57039
R4 2.04789 -0.00032 -0.00026 0.00326 0.00300 2.05089
R5 2.58434 0.00640 -0.00250 0.03650 0.03400 2.61834
R6 2.03827 -0.00058 0.00024 -0.00299 -0.00275 2.03551
R7 2.04121 -0.00179 -0.00024 0.00217 0.00193 2.04314
A1 1.82491 -0.11080 0.00187 -0.02750 -0.02563 1.79928
A2 2.02501 -0.15784 -0.00263 0.02154 0.01871 2.04372
A3 2.05435 0.07849 0.00520 -0.06693 -0.06191 1.99244
A4 2.20382 0.07935 -0.00257 0.04525 0.04246 2.24628
A5 1.79051 -0.08469 -0.00012 0.00209 -0.00197 1.78853
A6 2.24352 0.04246 -0.00680 0.09845 0.08676 2.33028
A7 2.24888 0.04241 0.00693 -0.09679 -0.09316 2.15573
A8 2.37427 0.00575 0.00488 -0.04359 -0.03872 2.33556
D1 -0.01644 0.01232 0.00071 0.13465 0.13615 0.11971
D2 3.12896 0.01387 0.00064 0.17040 0.17024 -2.98399
D3 -0.02816 0.01211 0.00118 0.33870 0.34353 0.31537
D4 3.13727 0.00394 0.00025 0.17982 0.17709 -2.96883
D5 3.10926 0.01033 0.00127 0.29916 0.30340 -2.87053
D6 -0.00850 0.00216 0.00033 0.14028 0.13696 0.12846
D7 -3.13852 -0.00462 -0.00084 -0.08358 -0.07623 3.06844
D8 -0.02086 0.00357 0.00009 0.07973 0.07163 0.05078
Item Value Threshold Converged?
Maximum Force 0.157842 0.000450 NO
RMS Force 0.053809 0.000300 NO
Maximum Displacement 0.730877 0.001800 NO
RMS Displacement 0.243347 0.001200 NO
Predicted change in Energy=-1.284780D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.403876 0.583253 0.010637
2 6 0 0.074806 0.565689 0.060722
3 6 0 -0.534783 -0.641478 -0.085128
4 8 0 1.722760 -0.721496 -0.349137
5 6 0 0.496135 -1.530504 0.173016
6 1 0 0.554232 -2.607353 0.250323
7 1 0 -1.559670 -0.942990 -0.222762
8 1 0 -0.378211 1.544835 0.178579
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.330129 0.000000
3 C 2.295111 1.360192 0.000000
4 O 1.390502 2.130864 2.274336 0.000000
5 C 2.306151 2.141064 1.385567 1.559406 0.000000
6 H 3.310485 3.214653 2.272256 2.298100 1.081182
7 H 3.341631 2.242318 1.077148 3.292321 2.174430
8 H 2.031914 1.085283 2.207718 3.135094 3.197220
6 7 8
6 H 0.000000
7 H 2.731757 0.000000
8 H 4.256202 2.783198 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -1.226678 0.066526 -0.111453
2 6 0 -0.322754 1.040167 -0.046750
3 6 0 0.973451 0.670975 0.136753
4 8 0 -0.489197 -1.069362 0.203788
5 6 0 0.956752 -0.667746 -0.220101
6 1 0 1.720867 -1.426742 -0.315021
7 1 0 1.875560 1.216088 0.358784
8 1 0 -0.740799 2.039491 -0.113307
---------------------------------------------------------------------
Rotational constants (GHZ): 9.8572204 8.7446149 4.8014139
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 158.9110540777 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 158.9095990438 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.471645761 A.U. after 17 cycles
Convg = 0.3681D-08 -V/T = 2.0072
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5916635531D-01 E2= -0.3439490382D-01
alpha-beta T2 = 0.3243719160D+00 E2= -0.1843262514D+00
beta-beta T2 = 0.5916635531D-01 E2= -0.3439490382D-01
E2(B2PLYPD) = -0.2531160590D+00 E(B2PLYPD) = -0.24572476182022D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=4.40D-03 Max=8.69D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=2.02D-02
LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-03 Max=1.93D-02
LinEq1: Iter= 3 NonCon= 1 RMS=6.12D-04 Max=6.65D-03
LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-04 Max=3.32D-03
LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-04 Max=1.12D-03
LinEq1: Iter= 6 NonCon= 1 RMS=5.84D-05 Max=7.94D-04
LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-05 Max=3.47D-04
LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-05 Max=1.31D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.77D-06 Max=2.25D-05
LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-06 Max=1.07D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.57D-07 Max=5.22D-06
LinEq1: Iter= 12 NonCon= 1 RMS=1.04D-07 Max=1.41D-06
LinEq1: Iter= 13 NonCon= 1 RMS=2.23D-08 Max=1.94D-07
LinEq1: Iter= 14 NonCon= 1 RMS=5.89D-09 Max=4.35D-08
LinEq1: Iter= 15 NonCon= 1 RMS=1.36D-09 Max=9.62D-09
LinEq1: Iter= 16 NonCon= 1 RMS=2.75D-10 Max=2.46D-09
LinEq1: Iter= 17 NonCon= 0 RMS=5.70D-11 Max=6.89D-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 -0.021813475 -0.006025388 -0.033813503
2 6 0.023671355 0.087246703 -0.005227748
3 6 0.003025250 -0.071515449 0.031680490
4 8 -0.026870599 -0.046911973 0.083584317
5 6 0.025669411 0.031844887 -0.080626050
6 1 0.006629724 0.000186795 -0.007772315
7 1 -0.006002167 0.007541110 0.011261404
8 1 -0.004309499 -0.002366686 0.000913405
-------------------------------------------------------------------
Cartesian Forces: Max 0.087246703 RMS 0.037867199
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.136995062 RMS 0.066351683
Search for a local minimum.
Step number 8 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 8 7
DE= 5.91D-02 DEPred=-1.28D-02 R=-4.60D+00
Trust test=-4.60D+00 RLast= 5.96D-01 DXMaxT set to 3.00D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00555 0.01271 0.02059 0.04269 0.11699
Eigenvalues --- 0.15951 0.16333 0.22702 0.29532 0.37207
Eigenvalues --- 0.37272 0.37936 0.50608 0.60299 0.77773
Eigenvalues --- 0.90678 1.99242 14.857251000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-8.09138164D-03 EMin= 5.54739093D-03
Quartic linear search produced a step of -0.90171.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.898
Iteration 1 RMS(Cart)= 0.15220105 RMS(Int)= 0.06067384
Iteration 2 RMS(Cart)= 0.11019822 RMS(Int)= 0.00438471
Iteration 3 RMS(Cart)= 0.00831305 RMS(Int)= 0.00112029
Iteration 4 RMS(Cart)= 0.00003285 RMS(Int)= 0.00112015
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112015
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.51358 -0.05122 -0.01820 0.00143 -0.01677 2.49681
R2 2.62767 0.01623 -0.05069 0.01695 -0.03374 2.59393
R3 2.57039 0.02008 0.07762 0.06625 0.14388 2.71427
R4 2.05089 -0.00024 -0.00271 -0.00026 -0.00297 2.04792
R5 2.61834 -0.01299 -0.03066 0.00596 -0.02470 2.59365
R6 2.03551 0.00216 0.00248 0.00086 0.00334 2.03885
R7 2.04314 -0.00039 -0.00174 -0.00224 -0.00397 2.03916
A1 1.79928 -0.09251 0.02311 0.00147 0.02458 1.82385
A2 2.04372 -0.13700 -0.01687 -0.03273 -0.04983 1.99389
A3 1.99244 0.07690 0.05583 0.00560 0.06120 2.05364
A4 2.24628 0.06084 -0.03829 0.02783 -0.01069 2.23559
A5 1.78853 -0.05098 0.00178 -0.00569 -0.00251 1.78603
A6 2.33028 0.01790 -0.07823 0.01676 -0.06003 2.27025
A7 2.15573 0.04324 0.08400 -0.01435 0.07102 2.22675
A8 2.33556 0.01028 0.03491 0.04547 0.08039 2.41594
D1 0.11971 -0.10712 -0.12277 0.13156 0.00875 0.12846
D2 -2.98399 -0.12754 -0.15351 0.11317 -0.04030 -3.02429
D3 0.31537 -0.12077 -0.30976 -0.10683 -0.41794 -0.10257
D4 -2.96883 -0.03540 -0.15968 -0.13562 -0.29399 3.02037
D5 -2.87053 -0.09752 -0.27358 -0.08619 -0.36109 3.05157
D6 0.12846 -0.01215 -0.12350 -0.11498 -0.23713 -0.10867
D7 3.06844 0.04286 0.06874 -0.01249 0.05345 3.12189
D8 0.05078 -0.02976 -0.06459 0.00932 -0.05248 -0.00170
Item Value Threshold Converged?
Maximum Force 0.136995 0.000450 NO
RMS Force 0.066352 0.000300 NO
Maximum Displacement 0.653357 0.001800 NO
RMS Displacement 0.251333 0.001200 NO
Predicted change in Energy=-2.002309D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.398918 0.553505 0.088677
2 6 0 0.082394 0.611937 -0.006492
3 6 0 -0.567034 -0.669149 0.003539
4 8 0 1.691086 -0.784524 -0.003395
5 6 0 0.496036 -1.536903 -0.021683
6 1 0 0.668976 -2.602008 -0.014416
7 1 0 -1.616802 -0.915471 0.040567
8 1 0 -0.374429 1.592570 -0.070545
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.321252 0.000000
3 C 2.316700 1.436328 0.000000
4 O 1.372647 2.130259 2.261077 0.000000
5 C 2.279732 2.188342 1.372498 1.412286 0.000000
6 H 3.240479 3.267045 2.294339 2.085205 1.079079
7 H 3.354813 2.285269 1.078915 3.310771 2.203210
8 H 2.061497 1.083712 2.271114 3.149832 3.248645
6 7 8
6 H 0.000000
7 H 2.841164 0.000000
8 H 4.322769 2.801091 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -1.141969 -0.446834 -0.048774
2 6 0 -0.776705 0.820607 0.027937
3 6 0 0.643836 1.028584 -0.015021
4 8 0 0.035429 -1.148763 0.023250
5 6 0 1.128920 -0.255087 0.010145
6 1 0 2.083350 -0.757974 -0.013941
7 1 0 1.210253 1.945086 -0.072066
8 1 0 -1.559565 1.566206 0.103052
---------------------------------------------------------------------
Rotational constants (GHZ): 9.8380328 9.1826807 4.7557878
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 160.3158990020 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 160.3144843457 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.539750805 A.U. after 15 cycles
Convg = 0.6378D-08 -V/T = 2.0075
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5573931969D-01 E2= -0.3367798509D-01
alpha-beta T2 = 0.2981313142D+00 E2= -0.1793102710D+00
beta-beta T2 = 0.5573931969D-01 E2= -0.3367798509D-01
E2(B2PLYPD) = -0.2466662412D+00 E(B2PLYPD) = -0.24578641704576D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.80D-03 Max=7.37D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.86D-03 Max=2.42D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.91D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.85D-04 Max=9.33D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.89D-04 Max=2.38D-03
LinEq1: Iter= 5 NonCon= 1 RMS=8.21D-05 Max=6.92D-04
LinEq1: Iter= 6 NonCon= 1 RMS=2.81D-05 Max=3.86D-04
LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-05 Max=3.85D-04
LinEq1: Iter= 8 NonCon= 1 RMS=4.59D-06 Max=5.90D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-06 Max=2.37D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.91D-07 Max=6.68D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-07 Max=1.31D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.67D-08 Max=2.46D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.44D-09 Max=3.00D-08
LinEq1: Iter= 14 NonCon= 1 RMS=9.76D-10 Max=7.72D-09
LinEq1: Iter= 15 NonCon= 1 RMS=2.15D-10 Max=1.61D-09
LinEq1: Iter= 16 NonCon= 0 RMS=5.15D-11 Max=3.95D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.016498518 -0.000547093 -0.018121313
2 6 -0.006972596 0.007387070 0.009559913
3 6 0.024057980 -0.004679747 -0.004959871
4 8 -0.019287661 -0.034195360 0.009824579
5 6 0.023741388 0.030634560 0.002991398
6 1 -0.003676199 0.000260755 -0.001105507
7 1 0.000064663 0.002601239 -0.002771733
8 1 -0.001429057 -0.001461424 0.004582535
-------------------------------------------------------------------
Cartesian Forces: Max 0.034195360 RMS 0.013880621
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.102341337 RMS 0.035932120
Search for a local minimum.
Step number 9 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7 9
DE= -2.51D-03 DEPred=-2.00D-03 R= 1.25D+00
SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4969D-01
Trust test= 1.25D+00 RLast= 2.83D-01 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00788 0.01400 0.03700 0.04309 0.10700
Eigenvalues --- 0.16008 0.17213 0.23025 0.30111 0.37232
Eigenvalues --- 0.37274 0.37940 0.49511 0.60088 0.76561
Eigenvalues --- 0.90027 1.94751 8.491291000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.84599105D-02 EMin= 7.87782825D-03
Quartic linear search produced a step of -0.29044.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.980
Iteration 1 RMS(Cart)= 0.11163234 RMS(Int)= 0.02421083
Iteration 2 RMS(Cart)= 0.02987065 RMS(Int)= 0.00377240
Iteration 3 RMS(Cart)= 0.00074102 RMS(Int)= 0.00373098
Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00373098
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00373098
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49681 -0.03472 -0.00099 0.03146 0.03047 2.52727
R2 2.59393 0.02857 -0.00653 0.13007 0.12354 2.71747
R3 2.71427 -0.04572 -0.01678 -0.07488 -0.09166 2.62260
R4 2.04792 -0.00099 -0.00001 0.00307 0.00306 2.05097
R5 2.59365 -0.00403 -0.00270 0.06120 0.05850 2.65214
R6 2.03885 -0.00075 -0.00017 -0.00335 -0.00352 2.03534
R7 2.03916 -0.00085 0.00059 0.00017 0.00077 2.03993
A1 1.82385 -0.06471 0.00031 -0.03353 -0.03323 1.79062
A2 1.99389 -0.10234 0.00904 -0.02160 -0.01846 1.97543
A3 2.05364 0.05290 0.00021 -0.08479 -0.08994 1.96371
A4 2.23559 0.04953 -0.00923 0.10858 0.09205 2.32764
A5 1.78603 -0.05677 0.00130 -0.00468 -0.00330 1.78273
A6 2.27025 0.02588 -0.00776 0.16944 0.16174 2.43199
A7 2.22675 0.03089 0.00643 -0.16513 -0.15861 2.06813
A8 2.41594 -0.00723 -0.01210 -0.03787 -0.04997 2.36597
D1 0.12846 -0.02164 -0.04209 -0.17917 -0.21219 -0.08373
D2 -3.02429 -0.01382 -0.03774 0.01294 -0.03387 -3.05816
D3 -0.10257 0.00639 0.02161 0.25101 0.27593 0.17336
D4 3.02037 0.00660 0.03395 0.22764 0.26444 -2.99837
D5 3.05157 -0.00227 0.01675 0.03644 0.05034 3.10192
D6 -0.10867 -0.00206 0.02909 0.01307 0.03886 -0.06981
D7 3.12189 0.00091 0.00662 0.00728 0.01449 3.13638
D8 -0.00170 0.00075 -0.00556 0.02499 0.01883 0.01713
Item Value Threshold Converged?
Maximum Force 0.102341 0.000450 NO
RMS Force 0.035932 0.000300 NO
Maximum Displacement 0.235911 0.001800 NO
RMS Displacement 0.127043 0.001200 NO
Predicted change in Energy=-1.194276D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.380975 0.556004 -0.032774
2 6 0 0.048998 0.623762 0.066298
3 6 0 -0.568469 -0.616686 -0.011617
4 8 0 1.621008 -0.861376 -0.069246
5 6 0 0.523262 -1.495250 0.065395
6 1 0 0.652007 -2.567014 0.059285
7 1 0 -1.559077 -1.033172 -0.084272
8 1 0 -0.319557 1.643688 0.023183
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.337374 0.000000
3 C 2.275078 1.387821 0.000000
4 O 1.438023 2.166847 2.203861 0.000000
5 C 2.225523 2.171438 1.403454 1.274744 0.000000
6 H 3.208287 3.247264 2.301819 1.965880 1.079486
7 H 3.342460 2.313873 1.077053 3.184758 2.138236
8 H 2.019405 1.085329 2.274304 3.170123 3.250394
6 7 8
6 H 0.000000
7 H 2.694842 0.000000
8 H 4.321487 2.951870 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -0.793840 -0.935271 0.009639
2 6 0 -1.088069 0.367789 -0.053885
3 6 0 0.029285 1.185452 0.040955
4 8 0 0.643851 -0.930987 0.040240
5 6 0 1.080760 0.261928 -0.064819
6 1 0 2.158799 0.317700 -0.061732
7 1 0 0.271116 2.230305 0.140177
8 1 0 -2.155702 0.555772 -0.001345
---------------------------------------------------------------------
Rotational constants (GHZ): 9.9360301 9.4817192 4.8661962
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 162.0446016903 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 162.0432379466 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521932.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.531464674 A.U. after 16 cycles
Convg = 0.6535D-08 -V/T = 2.0065
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5552137091D-01 E2= -0.3368172419D-01
alpha-beta T2 = 0.2944978137D+00 E2= -0.1783728252D+00
beta-beta T2 = 0.5552137091D-01 E2= -0.3368172419D-01
E2(B2PLYPD) = -0.2457362736D+00 E(B2PLYPD) = -0.24577720094767D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-03 Max=7.21D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=2.20D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.07D-04 Max=1.31D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.93D-04 Max=8.34D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-04 Max=1.36D-03
LinEq1: Iter= 5 NonCon= 1 RMS=8.03D-05 Max=1.46D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.95D-05 Max=3.45D-04
LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-05 Max=3.52D-04
LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-06 Max=8.18D-05
LinEq1: Iter= 9 NonCon= 1 RMS=3.63D-06 Max=5.64D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.25D-07 Max=8.63D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-07 Max=1.42D-06
LinEq1: Iter= 12 NonCon= 1 RMS=3.27D-08 Max=2.53D-07
LinEq1: Iter= 13 NonCon= 1 RMS=6.01D-09 Max=5.13D-08
LinEq1: Iter= 14 NonCon= 1 RMS=1.17D-09 Max=1.33D-08
LinEq1: Iter= 15 NonCon= 1 RMS=2.59D-10 Max=4.81D-09
LinEq1: Iter= 16 NonCon= 0 RMS=4.45D-11 Max=3.44D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.010957735 -0.017380870 0.004223516
2 6 0.021201460 0.026125251 -0.021311986
3 6 0.011502320 -0.052642446 0.016639076
4 8 0.059765388 0.043806369 0.011695920
5 6 -0.057130974 -0.006830091 -0.020733352
6 1 -0.008448298 -0.002908154 0.000489802
7 1 -0.008251105 0.014579436 0.005725551
8 1 -0.007681056 -0.004749496 0.003271473
-------------------------------------------------------------------
Cartesian Forces: Max 0.059765388 RMS 0.025050401
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.177695705 RMS 0.069207383
Search for a local minimum.
Step number 10 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7 10 9
DE= 9.22D-03 DEPred=-1.19D-02 R=-7.72D-01
Trust test=-7.72D-01 RLast= 5.45D-01 DXMaxT set to 2.52D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00656 0.01390 0.04273 0.06915 0.12519
Eigenvalues --- 0.15906 0.17344 0.23599 0.27141 0.37217
Eigenvalues --- 0.37256 0.37939 0.56080 0.59761 0.78415
Eigenvalues --- 0.88698 1.90652 10.813761000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-6.12765552D-03 EMin= 6.55918816D-03
Quartic linear search produced a step of -0.67437.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.718
Iteration 1 RMS(Cart)= 0.08185560 RMS(Int)= 0.00641034
Iteration 2 RMS(Cart)= 0.00837799 RMS(Int)= 0.00188745
Iteration 3 RMS(Cart)= 0.00002014 RMS(Int)= 0.00188732
Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00188732
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52727 0.04609 -0.02054 -0.00604 -0.02658 2.50069
R2 2.71747 -0.03350 -0.08331 0.00960 -0.07371 2.64376
R3 2.62260 0.07034 0.06182 -0.01413 0.04768 2.67029
R4 2.05097 -0.00198 -0.00206 -0.00202 -0.00408 2.04689
R5 2.65214 -0.04602 -0.03945 -0.00941 -0.04885 2.60329
R6 2.03534 0.00157 0.00237 -0.00059 0.00178 2.03711
R7 2.03993 0.00188 -0.00052 0.00019 -0.00033 2.03960
A1 1.79062 0.17749 0.02241 0.02175 0.04415 1.83478
A2 1.97543 0.17770 0.01245 -0.01211 -0.00338 1.97204
A3 1.96371 -0.07659 0.06065 0.02474 0.08164 2.04535
A4 2.32764 -0.09755 -0.06208 0.00320 -0.06254 2.26510
A5 1.78273 0.11125 0.00222 0.01533 0.01717 1.79990
A6 2.43199 -0.07255 -0.10908 -0.02133 -0.13057 2.30143
A7 2.06813 -0.03846 0.10696 0.00475 0.11117 2.17930
A8 2.36597 -0.01766 0.03370 -0.03908 -0.00538 2.36059
D1 -0.08373 -0.01730 0.14309 -0.05994 0.08466 0.00093
D2 -3.05816 -0.02374 0.02284 -0.13996 -0.11863 3.10640
D3 0.17336 -0.02726 -0.18608 0.04968 -0.13726 0.03610
D4 -2.99837 -0.01569 -0.17833 -0.00705 -0.18309 3.10172
D5 3.10192 -0.00594 -0.03395 0.15383 0.11759 -3.06368
D6 -0.06981 0.00564 -0.02620 0.09710 0.07176 0.00195
D7 3.13638 0.00270 -0.00977 -0.02552 -0.03873 3.09765
D8 0.01713 -0.00446 -0.01270 0.01713 0.00787 0.02500
Item Value Threshold Converged?
Maximum Force 0.177696 0.000450 NO
RMS Force 0.069207 0.000300 NO
Maximum Displacement 0.161087 0.001800 NO
RMS Displacement 0.079266 0.001200 NO
Predicted change in Energy=-5.596985D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.389107 0.551482 0.000151
2 6 0 0.067590 0.619352 -0.011219
3 6 0 -0.550107 -0.651324 -0.034792
4 8 0 1.684571 -0.815864 -0.017521
5 6 0 0.518460 -1.519549 0.011428
6 1 0 0.633606 -2.591949 0.051552
7 1 0 -1.586334 -0.947928 -0.016607
8 1 0 -0.377747 1.605736 0.033259
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323307 0.000000
3 C 2.282217 1.413054 0.000000
4 O 1.399017 2.162063 2.240794 0.000000
5 C 2.246625 2.186022 1.377602 1.362287 0.000000
6 H 3.233355 3.261406 2.274788 2.064892 1.079311
7 H 3.331930 2.278566 1.077994 3.273570 2.181214
8 H 2.057746 1.083170 2.264654 3.181176 3.251318
6 7 8
6 H 0.000000
7 H 2.763256 0.000000
8 H 4.317839 2.825663 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 0.861171 -0.859990 0.006486
2 6 0 1.052399 0.449416 0.001064
3 6 0 -0.154856 1.183379 -0.022516
4 8 0 -0.527770 -1.026155 -0.015409
5 6 0 -1.119352 0.200546 0.017153
6 1 0 -2.197920 0.186071 0.054476
7 1 0 -0.353268 2.242726 -0.000417
8 1 0 2.076002 0.800325 0.049609
---------------------------------------------------------------------
Rotational constants (GHZ): 9.6800767 9.5121264 4.7994396
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.0112631195 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.0098869647 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.545104561 A.U. after 15 cycles
Convg = 0.7798D-08 -V/T = 2.0072
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5539209543D-01 E2= -0.3362652470D-01
alpha-beta T2 = 0.2952453141D+00 E2= -0.1787016543D+00
beta-beta T2 = 0.5539209543D-01 E2= -0.3362652470D-01
E2(B2PLYPD) = -0.2459547037D+00 E(B2PLYPD) = -0.24579105926502D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.75D-03 Max=7.36D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.78D-03 Max=2.36D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.44D-04 Max=1.59D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.72D-04 Max=9.24D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-04 Max=2.02D-03
LinEq1: Iter= 5 NonCon= 1 RMS=7.37D-05 Max=6.31D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.99D-05 Max=1.75D-04
LinEq1: Iter= 7 NonCon= 1 RMS=5.41D-06 Max=8.79D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.43D-06 Max=2.20D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-06 Max=2.91D-05
LinEq1: Iter= 10 NonCon= 1 RMS=5.79D-07 Max=5.60D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-07 Max=1.43D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.68D-08 Max=2.21D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.43D-09 Max=3.40D-08
LinEq1: Iter= 14 NonCon= 1 RMS=9.27D-10 Max=9.10D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.81D-10 Max=1.62D-09
LinEq1: Iter= 16 NonCon= 0 RMS=4.74D-11 Max=5.33D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.005434660 -0.001942963 -0.002704950
2 6 0.006322775 0.007359536 0.000812744
3 6 0.011674043 -0.020382534 0.006674228
4 8 -0.009622445 -0.005324676 0.005884122
5 6 0.002072072 0.017153385 -0.006641515
6 1 -0.001658578 -0.000012993 -0.001481803
7 1 -0.001848228 0.004987484 -0.000415355
8 1 -0.001504978 -0.001837238 -0.002127472
-------------------------------------------------------------------
Cartesian Forces: Max 0.020382534 RMS 0.007284371
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.030368455 RMS 0.012117935
Search for a local minimum.
Step number 11 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 8 7 10 9
11
DE= -4.64D-03 DEPred=-5.60D-03 R= 8.29D-01
SS= 1.41D+00 RLast= 3.46D-01 DXNew= 4.2426D-01 1.0377D+00
Trust test= 8.29D-01 RLast= 3.46D-01 DXMaxT set to 4.24D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00804 0.02276 0.04325 0.08900 0.13351
Eigenvalues --- 0.16038 0.16068 0.24772 0.30008 0.37161
Eigenvalues --- 0.37306 0.37939 0.46181 0.60420 0.78142
Eigenvalues --- 0.83514 1.87812 10.395011000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.28893459D-03 EMin= 8.03921742D-03
Quartic linear search produced a step of -0.08055.
Iteration 1 RMS(Cart)= 0.03387652 RMS(Int)= 0.00107364
Iteration 2 RMS(Cart)= 0.00101217 RMS(Int)= 0.00057840
Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00057840
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50069 -0.01463 -0.00031 -0.00972 -0.01004 2.49065
R2 2.64376 0.00310 -0.00401 0.00354 -0.00048 2.64328
R3 2.67029 -0.00601 0.00354 0.00614 0.00968 2.67997
R4 2.04689 -0.00114 0.00008 -0.00476 -0.00467 2.04222
R5 2.60329 -0.01076 -0.00078 -0.02059 -0.02137 2.58192
R6 2.03711 0.00040 0.00014 0.00074 0.00088 2.03800
R7 2.03960 -0.00022 -0.00004 -0.00082 -0.00085 2.03875
A1 1.83478 -0.02765 -0.00088 0.00495 0.00407 1.83884
A2 1.97204 -0.03037 0.00176 -0.00989 -0.00823 1.96381
A3 2.04535 0.01712 0.00067 0.02028 0.02084 2.06619
A4 2.26510 0.01321 -0.00238 -0.00950 -0.01198 2.25312
A5 1.79990 -0.01708 -0.00112 0.00104 -0.00082 1.79908
A6 2.30143 0.00325 -0.00251 -0.03576 -0.03902 2.26241
A7 2.17930 0.01435 0.00382 0.03931 0.04239 2.22169
A8 2.36059 -0.00341 0.00446 -0.03939 -0.03493 2.32566
D1 0.00093 -0.00740 0.01027 -0.01075 -0.00064 0.00029
D2 3.10640 -0.00804 0.01228 0.01205 0.02450 3.13090
D3 0.03610 -0.00981 -0.01117 -0.03176 -0.04231 -0.00621
D4 3.10172 -0.00154 -0.00655 0.03886 0.03155 3.13328
D5 -3.06368 -0.00898 -0.01353 -0.05892 -0.07168 -3.13536
D6 0.00195 -0.00071 -0.00891 0.01170 0.00218 0.00413
D7 3.09765 0.00455 0.00195 0.03960 0.04297 3.14062
D8 0.02500 -0.00246 -0.00215 -0.02037 -0.02394 0.00106
Item Value Threshold Converged?
Maximum Force 0.030368 0.000450 NO
RMS Force 0.012118 0.000300 NO
Maximum Displacement 0.080092 0.001800 NO
RMS Displacement 0.033839 0.001200 NO
Predicted change in Energy=-1.177773D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.387009 0.550081 0.003251
2 6 0 0.070764 0.617298 -0.006418
3 6 0 -0.538520 -0.663319 -0.001639
4 8 0 1.688127 -0.815841 0.014603
5 6 0 0.530402 -1.514282 0.003564
6 1 0 0.619305 -2.589457 0.009169
7 1 0 -1.584109 -0.927553 -0.000170
8 1 0 -0.393832 1.593031 -0.006110
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.317996 0.000000
3 C 2.275966 1.418178 0.000000
4 O 1.398765 2.161063 2.231924 0.000000
5 C 2.235032 2.180596 1.366293 1.352135 0.000000
6 H 3.232043 3.253370 2.247372 2.070779 1.078859
7 H 3.318276 2.263892 1.078462 3.274176 2.194407
8 H 2.063789 1.080696 2.260989 3.183967 3.241866
6 7 8
6 H 0.000000
7 H 2.759900 0.000000
8 H 4.303473 2.787497 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 0.832378 -0.882561 -0.001058
2 6 0 1.066563 0.414461 -0.002362
3 6 0 -0.126134 1.181724 0.001202
4 8 0 -0.560793 -1.007465 0.003142
5 6 0 -1.106198 0.229773 -0.003477
6 1 0 -2.183960 0.278388 -0.002590
7 1 0 -0.255190 2.252414 0.008083
8 1 0 2.093466 0.751100 0.004591
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7261794 9.5739773 4.8247836
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.4659585742 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.4645928245 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.547256090 A.U. after 12 cycles
Convg = 0.7712D-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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5483036678D-01 E2= -0.3349852824D-01
alpha-beta T2 = 0.2921398309D+00 E2= -0.1780388580D+00
beta-beta T2 = 0.5483036678D-01 E2= -0.3349852824D-01
E2(B2PLYPD) = -0.2450359145D+00 E(B2PLYPD) = -0.24579229200469D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.37D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.23D-04 Max=1.55D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.60D-04 Max=9.03D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-04 Max=1.85D-03
LinEq1: Iter= 5 NonCon= 1 RMS=7.00D-05 Max=6.03D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.90D-05 Max=1.63D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.89D-06 Max=8.32D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-06 Max=2.47D-05
LinEq1: Iter= 9 NonCon= 1 RMS=4.58D-07 Max=7.50D-06
LinEq1: Iter= 10 NonCon= 1 RMS=1.93D-07 Max=1.68D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-07 Max=1.88D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=2.24D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.10D-09 Max=3.17D-08
LinEq1: Iter= 14 NonCon= 1 RMS=8.02D-10 Max=8.25D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.27D-10 Max=1.14D-09
LinEq1: Iter= 16 NonCon= 0 RMS=2.12D-11 Max=1.61D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 0.000046401 0.002120637 0.000371622
2 6 0.002166160 0.000693197 0.000967470
3 6 0.004046700 -0.006330720 -0.000480320
4 8 -0.004899177 -0.002760622 -0.001398833
5 6 -0.001870207 0.004739833 0.001284860
6 1 0.001288630 -0.000221444 0.000018377
7 1 -0.000273073 0.001466976 -0.000369835
8 1 -0.000505432 0.000292142 -0.000393341
-------------------------------------------------------------------
Cartesian Forces: Max 0.006330720 RMS 0.002355788
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.014242033 RMS 0.004635375
Search for a local minimum.
Step number 12 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 8 7 10 9
11 12
DE= -1.23D-03 DEPred=-1.18D-03 R= 1.05D+00
SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.1352D-01 3.8915D-01
Trust test= 1.05D+00 RLast= 1.30D-01 DXMaxT set to 4.24D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00842 0.02454 0.04335 0.09262 0.12301
Eigenvalues --- 0.16018 0.16824 0.25965 0.32150 0.37251
Eigenvalues --- 0.37319 0.37951 0.52270 0.61377 0.73799
Eigenvalues --- 0.84821 1.90224 9.636601000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.08311039D-04 EMin= 8.42145904D-03
Quartic linear search produced a step of 0.06159.
Iteration 1 RMS(Cart)= 0.00791936 RMS(Int)= 0.00008946
Iteration 2 RMS(Cart)= 0.00006352 RMS(Int)= 0.00005707
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005707
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49065 -0.00482 -0.00062 -0.00180 -0.00242 2.48824
R2 2.64328 0.00163 -0.00003 0.00087 0.00084 2.64412
R3 2.67997 -0.00106 0.00060 0.00754 0.00813 2.68810
R4 2.04222 0.00048 -0.00029 0.00099 0.00070 2.04292
R5 2.58192 -0.00327 -0.00132 -0.00711 -0.00843 2.57349
R6 2.03800 -0.00010 0.00005 -0.00026 -0.00020 2.03779
R7 2.03875 0.00033 -0.00005 0.00092 0.00087 2.03962
A1 1.83884 -0.01424 0.00025 -0.00491 -0.00466 1.83418
A2 1.96381 -0.01074 -0.00051 -0.00014 -0.00066 1.96316
A3 2.06619 0.00572 0.00128 0.00446 0.00573 2.07192
A4 2.25312 0.00503 -0.00074 -0.00435 -0.00510 2.24802
A5 1.79908 -0.00614 -0.00005 -0.00118 -0.00128 1.79780
A6 2.26241 0.00155 -0.00240 -0.01238 -0.01484 2.24756
A7 2.22169 0.00459 0.00261 0.01357 0.01612 2.23781
A8 2.32566 0.00257 -0.00215 0.01211 0.00996 2.33561
D1 0.00029 0.00145 -0.00004 0.00124 0.00119 0.00148
D2 3.13090 0.00207 0.00151 -0.00192 -0.00040 3.13050
D3 -0.00621 0.00181 -0.00261 0.00560 0.00307 -0.00314
D4 3.13328 0.00085 0.00194 0.00792 0.00979 -3.14012
D5 -3.13536 0.00111 -0.00442 0.00912 0.00478 -3.13058
D6 0.00413 0.00015 0.00013 0.01143 0.01149 0.01562
D7 3.14062 -0.00048 0.00265 0.00118 0.00398 -3.13859
D8 0.00106 0.00045 -0.00147 -0.00102 -0.00264 -0.00158
Item Value Threshold Converged?
Maximum Force 0.014242 0.000450 NO
RMS Force 0.004635 0.000300 NO
Maximum Displacement 0.020717 0.001800 NO
RMS Displacement 0.007930 0.001200 NO
Predicted change in Energy=-1.082143D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.387872 0.549052 0.001518
2 6 0 0.072923 0.616869 -0.005872
3 6 0 -0.538007 -0.667727 -0.000111
4 8 0 1.682047 -0.818851 0.010619
5 6 0 0.528642 -1.514363 0.007241
6 1 0 0.629844 -2.588919 0.011205
7 1 0 -1.587240 -0.916590 -0.005126
8 1 0 -0.396936 1.590486 -0.003221
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.316717 0.000000
3 C 2.278062 1.422482 0.000000
4 O 1.399207 2.156581 2.225218 0.000000
5 C 2.235171 2.179450 1.361833 1.346882 0.000000
6 H 3.228245 3.253849 2.248330 2.059193 1.079319
7 H 3.316541 2.260009 1.078354 3.270785 2.198737
8 H 2.066433 1.081066 2.262617 3.182336 3.239891
6 7 8
6 H 0.000000
7 H 2.777123 0.000000
8 H 4.303709 2.775294 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 0.838653 -0.878600 -0.000647
2 6 0 1.064307 0.418637 -0.001897
3 6 0 -0.137416 1.179762 0.000823
4 8 0 -0.554744 -1.005972 0.001022
5 6 0 -1.106325 0.222786 -0.000351
6 1 0 -2.185256 0.251683 -0.001649
7 1 0 -0.258135 2.251336 -0.000649
8 1 0 2.087380 0.767840 0.007200
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7658029 9.5700322 4.8334747
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.6168752102 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.6155118526 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -245.547667915 A.U. after 11 cycles
Convg = 0.4830D-08 -V/T = 2.0069
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5464829671D-01 E2= -0.3345548561D-01
alpha-beta T2 = 0.2911583248D+00 E2= -0.1778261251D+00
beta-beta T2 = 0.5464829671D-01 E2= -0.3345548561D-01
E2(B2PLYPD) = -0.2447370963D+00 E(B2PLYPD) = -0.24579240501125D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-03 Max=7.39D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=2.31D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.17D-04 Max=1.54D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.94D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.77D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.83D-05 Max=6.14D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.60D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.91D-06 Max=8.28D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.19D-06 Max=1.90D-05
LinEq1: Iter= 9 NonCon= 1 RMS=6.77D-07 Max=1.43D-05
LinEq1: Iter= 10 NonCon= 1 RMS=4.38D-07 Max=3.66D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.24D-07 Max=1.34D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.48D-08 Max=2.17D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.05D-09 Max=3.11D-08
LinEq1: Iter= 14 NonCon= 1 RMS=7.90D-10 Max=7.95D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.12D-09
LinEq1: Iter= 16 NonCon= 0 RMS=2.30D-11 Max=1.71D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.000172829 0.001534189 0.000122946
2 6 -0.000173132 -0.001293487 0.000925348
3 6 0.001102207 -0.000008496 -0.000430677
4 8 0.000479007 -0.000687745 -0.000440550
5 6 -0.001244263 0.000029535 0.000189152
6 1 0.000050296 -0.000042293 0.000073328
7 1 0.000016373 0.000256337 0.000044378
8 1 -0.000057659 0.000211961 -0.000483925
-------------------------------------------------------------------
Cartesian Forces: Max 0.001534189 RMS 0.000619137
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001951129 RMS 0.000734053
Search for a local minimum.
Step number 13 out of a maximum of 33
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 6 8 7 10 9
11 12 13
DE= -1.13D-04 DEPred=-1.08D-04 R= 1.04D+00
SS= 1.41D+00 RLast= 3.30D-02 DXNew= 7.1352D-01 9.9112D-02
Trust test= 1.04D+00 RLast= 3.30D-02 DXMaxT set to 4.24D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00896 0.02510 0.04340 0.09289 0.11592
Eigenvalues --- 0.15990 0.17266 0.26474 0.33859 0.37260
Eigenvalues --- 0.37349 0.37965 0.51156 0.59379 0.68501
Eigenvalues --- 0.84946 1.90833 10.316821000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.50715389D-05 EMin= 8.95846787D-03
Quartic linear search produced a step of 0.03414.
Iteration 1 RMS(Cart)= 0.00403760 RMS(Int)= 0.00003940
Iteration 2 RMS(Cart)= 0.00005595 RMS(Int)= 0.00002113
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002113
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48824 0.00026 -0.00008 -0.00073 -0.00081 2.48742
R2 2.64412 0.00077 0.00003 0.00142 0.00145 2.64557
R3 2.68810 -0.00018 0.00028 -0.00163 -0.00135 2.68675
R4 2.04292 0.00021 0.00002 0.00055 0.00057 2.04349
R5 2.57349 -0.00093 -0.00029 -0.00227 -0.00256 2.57093
R6 2.03779 -0.00008 -0.00001 -0.00022 -0.00022 2.03757
R7 2.03962 0.00005 0.00003 0.00014 0.00017 2.03979
A1 1.83418 0.00085 -0.00016 0.00026 0.00010 1.83428
A2 1.96316 0.00195 -0.00002 -0.00027 -0.00035 1.96281
A3 2.07192 -0.00102 0.00020 0.00119 0.00133 2.07325
A4 2.24802 -0.00093 -0.00017 -0.00068 -0.00091 2.24711
A5 1.79780 0.00142 -0.00004 0.00203 0.00197 1.79977
A6 2.24756 -0.00097 -0.00051 -0.00482 -0.00534 2.24223
A7 2.23781 -0.00045 0.00055 0.00283 0.00336 2.24118
A8 2.33561 0.00008 0.00034 0.00073 0.00107 2.33668
D1 0.00148 0.00038 0.00004 -0.00306 -0.00303 -0.00154
D2 3.13050 0.00076 -0.00001 0.01438 0.01437 -3.13831
D3 -0.00314 0.00054 0.00010 0.00428 0.00437 0.00123
D4 -3.14012 0.00023 0.00033 -0.00534 -0.00500 3.13807
D5 -3.13058 0.00010 0.00016 -0.01536 -0.01520 3.13740
D6 0.01562 -0.00021 0.00039 -0.02498 -0.02457 -0.00895
D7 -3.13859 -0.00021 0.00014 -0.00615 -0.00604 3.13856
D8 -0.00158 0.00010 -0.00009 0.00336 0.00329 0.00172
Item Value Threshold Converged?
Maximum Force 0.001951 0.000450 NO
RMS Force 0.000734 0.000300 NO
Maximum Displacement 0.010403 0.001800 NO
RMS Displacement 0.004037 0.001200 NO
Predicted change in Energy=-1.260573D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.387367 0.549433 0.004434
2 6 0 0.072788 0.616267 -0.000918
3 6 0 -0.536410 -0.668371 -0.001576
4 8 0 1.682872 -0.818989 0.009599
5 6 0 0.528434 -1.515104 0.005484
6 1 0 0.629842 -2.589729 0.010417
7 1 0 -1.586589 -0.912734 -0.002461
8 1 0 -0.399157 1.589184 -0.008726
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.316287 0.000000
3 C 2.276840 1.421766 0.000000
4 O 1.399975 2.156952 2.224415 0.000000
5 C 2.236086 2.179541 1.360478 1.348080 0.000000
6 H 3.229276 3.254052 2.247644 2.060193 1.079411
7 H 3.313969 2.256409 1.078235 3.270826 2.199144
8 H 2.067106 1.081370 2.261735 3.183470 3.239944
6 7 8
6 H 0.000000
7 H 2.779396 0.000000
8 H 4.303781 2.769410 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 0.834804 -0.882257 -0.000028
2 6 0 1.066124 0.413546 0.000727
3 6 0 -0.131884 1.179178 -0.000583
4 8 0 -0.559896 -1.003670 0.000180
5 6 0 -1.105592 0.229024 -0.000570
6 1 0 -2.184457 0.263293 0.001061
7 1 0 -0.242499 2.251719 0.002622
8 1 0 2.090603 0.759660 -0.002375
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7678670 9.5697948 4.8339107
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.6184061255 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.6170444840 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
SCF Done: E(RB2PLYPD) = -245.547664282 A.U. after 10 cycles
Convg = 0.5503D-08 -V/T = 2.0069
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5464903172D-01 E2= -0.3345635190D-01
alpha-beta T2 = 0.2911644639D+00 E2= -0.1778353217D+00
beta-beta T2 = 0.5464903172D-01 E2= -0.3345635190D-01
E2(B2PLYPD) = -0.2447480255D+00 E(B2PLYPD) = -0.24579241230730D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-03 Max=7.42D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.31D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-04 Max=1.54D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.91D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.77D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.84D-05 Max=6.11D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.57D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.85D-06 Max=8.22D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.26D-06 Max=3.13D-05
LinEq1: Iter= 9 NonCon= 1 RMS=4.25D-07 Max=3.20D-06
LinEq1: Iter= 10 NonCon= 1 RMS=2.33D-07 Max=4.76D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-07 Max=9.94D-07
LinEq1: Iter= 12 NonCon= 1 RMS=2.50D-08 Max=2.08D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.06D-09 Max=3.11D-08
LinEq1: Iter= 14 NonCon= 1 RMS=7.91D-10 Max=7.89D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-10 Max=1.14D-09
LinEq1: Iter= 16 NonCon= 0 RMS=2.19D-11 Max=1.65D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 0.000422308 0.001273337 0.000079155
2 6 -0.000059325 -0.000869933 -0.000376278
3 6 -0.000551408 0.000513282 0.000246022
4 8 -0.000271501 -0.000628774 -0.000093757
5 6 0.000299765 -0.000229395 0.000184401
6 1 0.000035530 0.000047173 -0.000065616
7 1 -0.000007696 -0.000165550 -0.000136893
8 1 0.000132328 0.000059859 0.000162965
-------------------------------------------------------------------
Cartesian Forces: Max 0.001273337 RMS 0.000412912
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001059048 RMS 0.000294190
Search for a local minimum.
Step number 14 out of a maximum of 33
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 6 8 7 10 9
11 12 13 14
DE= -7.30D-06 DEPred=-1.26D-05 R= 5.79D-01
SS= 1.41D+00 RLast= 3.47D-02 DXNew= 7.1352D-01 1.0397D-01
Trust test= 5.79D-01 RLast= 3.47D-02 DXMaxT set to 4.24D-01
Eigenvalues --- 0.01170 0.02870 0.04334 0.09286 0.12113
Eigenvalues --- 0.15925 0.17425 0.25788 0.34438 0.37252
Eigenvalues --- 0.37498 0.37992 0.49409 0.54564 0.69784
Eigenvalues --- 0.85462 1.90769 9.948611000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13
RFO step: Lambda=-3.20391774D-06.
DIIS coeffs: 0.73054 0.26946
Iteration 1 RMS(Cart)= 0.00174985 RMS(Int)= 0.00000643
Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000425
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48742 0.00012 0.00022 0.00032 0.00054 2.48796
R2 2.64557 0.00056 -0.00039 0.00161 0.00122 2.64679
R3 2.68675 -0.00005 0.00036 -0.00145 -0.00109 2.68566
R4 2.04349 -0.00001 -0.00015 0.00031 0.00015 2.04364
R5 2.57093 0.00037 0.00069 -0.00021 0.00048 2.57141
R6 2.03757 0.00005 0.00006 0.00001 0.00007 2.03764
R7 2.03979 -0.00004 -0.00005 0.00001 -0.00004 2.03975
A1 1.83428 -0.00106 -0.00003 -0.00189 -0.00192 1.83237
A2 1.96281 0.00026 0.00009 0.00161 0.00172 1.96453
A3 2.07325 -0.00028 -0.00036 -0.00153 -0.00188 2.07137
A4 2.24711 0.00003 0.00025 -0.00008 0.00017 2.24729
A5 1.79977 -0.00025 -0.00053 -0.00020 -0.00074 1.79903
A6 2.24223 0.00028 0.00144 -0.00008 0.00135 2.24358
A7 2.24118 -0.00003 -0.00091 0.00031 -0.00060 2.24057
A8 2.33668 0.00007 -0.00029 0.00048 0.00019 2.33687
D1 -0.00154 0.00017 0.00082 0.00031 0.00113 -0.00041
D2 -3.13831 0.00007 -0.00387 0.00074 -0.00314 -3.14145
D3 0.00123 0.00004 -0.00118 0.00035 -0.00083 0.00040
D4 3.13807 0.00007 0.00135 0.00454 0.00589 -3.13923
D5 3.13740 0.00015 0.00410 -0.00014 0.00396 3.14136
D6 -0.00895 0.00018 0.00662 0.00406 0.01068 0.00173
D7 3.13856 0.00006 0.00163 0.00251 0.00414 -3.14049
D8 0.00172 0.00003 -0.00089 -0.00168 -0.00257 -0.00086
Item Value Threshold Converged?
Maximum Force 0.001059 0.000450 NO
RMS Force 0.000294 0.000300 YES
Maximum Displacement 0.004256 0.001800 NO
RMS Displacement 0.001750 0.001200 NO
Predicted change in Energy=-3.809783D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.387785 0.550235 0.003049
2 6 0 0.072848 0.615607 -0.001800
3 6 0 -0.536877 -0.668143 0.000191
4 8 0 1.682337 -0.819050 0.009063
5 6 0 0.528289 -1.514882 0.007204
6 1 0 0.630063 -2.589461 0.010389
7 1 0 -1.586893 -0.913315 -0.004713
8 1 0 -0.398406 1.588965 -0.007131
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.316571 0.000000
3 C 2.277889 1.421191 0.000000
4 O 1.400621 2.156111 2.224357 0.000000
5 C 2.236842 2.178645 1.360734 1.347595 0.000000
6 H 3.229843 3.253168 2.247958 2.059523 1.079392
7 H 3.315230 2.256624 1.078270 3.270618 2.199095
8 H 2.066287 1.081450 2.261363 3.182497 3.239265
6 7 8
6 H 0.000000
7 H 2.779314 0.000000
8 H 4.303173 2.770183 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -0.841272 -0.877317 0.000231
2 6 0 -1.062599 0.420517 -0.000206
3 6 0 0.139515 1.178610 -0.000189
4 8 0 0.553341 -1.006913 -0.000003
5 6 0 1.106957 0.221713 -0.000227
6 1 0 2.186016 0.248478 0.000625
7 1 0 0.258035 2.250346 0.001504
8 1 0 -2.085112 0.772654 0.000009
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7705812 9.5670690 4.8338775
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.6165541358 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.6151927683 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
SCF Done: E(RB2PLYPD) = -245.547647530 A.U. after 14 cycles
Convg = 0.8950D-08 -V/T = 2.0069
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5466398178D-01 E2= -0.3346029908D-01
alpha-beta T2 = 0.2912237953D+00 E2= -0.1778486391D+00
beta-beta T2 = 0.5466398178D-01 E2= -0.3346029908D-01
E2(B2PLYPD) = -0.2447692373D+00 E(B2PLYPD) = -0.24579241676728D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-03 Max=7.43D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-04 Max=1.54D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.91D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.77D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.84D-05 Max=6.13D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.88D-05 Max=1.57D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.87D-06 Max=8.22D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.29D-06 Max=3.33D-05
LinEq1: Iter= 9 NonCon= 1 RMS=4.59D-07 Max=3.15D-06
LinEq1: Iter= 10 NonCon= 1 RMS=3.64D-07 Max=7.42D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-07 Max=1.04D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.50D-08 Max=2.14D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.07D-09 Max=3.12D-08
LinEq1: Iter= 14 NonCon= 1 RMS=7.94D-10 Max=7.91D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-10 Max=1.14D-09
LinEq1: Iter= 16 NonCon= 0 RMS=2.10D-11 Max=1.59D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.000163221 0.000496470 0.000073264
2 6 0.000052594 0.000134329 -0.000068715
3 6 -0.000331288 0.000067423 -0.000050892
4 8 0.000286638 -0.000483894 0.000010789
5 6 0.000113354 -0.000173688 -0.000074776
6 1 0.000003231 0.000018378 0.000031088
7 1 0.000008130 -0.000052597 0.000074350
8 1 0.000030562 -0.000006420 0.000004893
-------------------------------------------------------------------
Cartesian Forces: Max 0.000496470 RMS 0.000182189
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000537650 RMS 0.000183788
Search for a local minimum.
Step number 15 out of a maximum of 33
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 6 8 7 10 9
11 12 13 14 15
DE= -4.46D-06 DEPred=-3.81D-06 R= 1.17D+00
SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.1352D-01 4.4117D-02
Trust test= 1.17D+00 RLast= 1.47D-02 DXMaxT set to 4.24D-01
Eigenvalues --- 0.01431 0.02902 0.04399 0.09358 0.12815
Eigenvalues --- 0.15411 0.17466 0.23863 0.34506 0.37261
Eigenvalues --- 0.37494 0.37990 0.44851 0.54541 0.70482
Eigenvalues --- 0.89422 1.93550 9.762831000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13
RFO step: Lambda=-6.71933773D-07.
DIIS coeffs: 0.93956 0.03643 0.02400
Iteration 1 RMS(Cart)= 0.00077114 RMS(Int)= 0.00000121
Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000069
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48796 0.00013 -0.00001 0.00015 0.00014 2.48809
R2 2.64679 0.00054 -0.00011 0.00107 0.00096 2.64775
R3 2.68566 0.00022 0.00010 -0.00007 0.00002 2.68569
R4 2.04364 -0.00002 -0.00002 0.00001 -0.00002 2.04363
R5 2.57141 0.00018 0.00003 0.00033 0.00036 2.57178
R6 2.03764 0.00000 0.00000 0.00001 0.00001 2.03765
R7 2.03975 -0.00002 0.00000 -0.00004 -0.00004 2.03972
A1 1.83237 0.00047 0.00011 -0.00049 -0.00038 1.83199
A2 1.96453 0.00031 -0.00010 0.00048 0.00038 1.96491
A3 2.07137 -0.00019 0.00008 -0.00072 -0.00063 2.07074
A4 2.24729 -0.00012 0.00001 0.00024 0.00025 2.24754
A5 1.79903 0.00007 0.00000 -0.00026 -0.00026 1.79877
A6 2.24358 0.00001 0.00005 0.00057 0.00062 2.24419
A7 2.24057 -0.00008 -0.00004 -0.00031 -0.00035 2.24022
A8 2.33687 0.00000 -0.00004 -0.00017 -0.00020 2.33667
D1 -0.00041 0.00002 0.00000 0.00023 0.00023 -0.00018
D2 -3.14145 -0.00004 -0.00016 -0.00015 -0.00031 3.14143
D3 0.00040 -0.00007 -0.00005 -0.00005 -0.00010 0.00029
D4 -3.13923 -0.00010 -0.00024 -0.00309 -0.00333 3.14063
D5 3.14136 0.00000 0.00013 0.00038 0.00051 -3.14132
D6 0.00173 -0.00003 -0.00006 -0.00266 -0.00272 -0.00098
D7 -3.14049 -0.00004 -0.00011 -0.00182 -0.00192 3.14077
D8 -0.00086 -0.00001 0.00008 0.00122 0.00129 0.00044
Item Value Threshold Converged?
Maximum Force 0.000538 0.000450 NO
RMS Force 0.000184 0.000300 YES
Maximum Displacement 0.002102 0.001800 NO
RMS Displacement 0.000771 0.001200 YES
Predicted change in Energy=-5.755316D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.387827 0.550553 0.003626
2 6 0 0.072805 0.615592 -0.002129
3 6 0 -0.537089 -0.668093 -0.000921
4 8 0 1.682319 -0.819269 0.009158
5 6 0 0.528337 -1.514810 0.006475
6 1 0 0.630026 -2.589372 0.010878
7 1 0 -1.587001 -0.913769 -0.003824
8 1 0 -0.398077 1.589123 -0.007010
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.316642 0.000000
3 C 2.278250 1.421204 0.000000
4 O 1.401131 2.156267 2.224574 0.000000
5 C 2.237064 2.178577 1.360925 1.347390 0.000000
6 H 3.230084 3.253069 2.248024 2.059269 1.079372
7 H 3.315705 2.256968 1.078276 3.270711 2.199093
8 H 2.065961 1.081441 2.261501 3.182555 3.239262
6 7 8
6 H 0.000000
7 H 2.779042 0.000000
8 H 4.303154 2.770924 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 0.842202 -0.876796 0.000024
2 6 0 1.062249 0.421328 0.000040
3 6 0 -0.140340 1.178692 -0.000231
4 8 0 -0.552838 -1.007303 -0.000024
5 6 0 -1.107081 0.220816 -0.000023
6 1 0 -2.186138 0.246857 0.000549
7 1 0 -0.260175 2.250289 0.000532
8 1 0 2.084626 0.773833 0.000233
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7693348 9.5653493 4.8331331
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.6044324860 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.6030710393 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
SCF Done: E(RB2PLYPD) = -245.547631705 A.U. after 14 cycles
Convg = 0.9077D-08 -V/T = 2.0069
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5467491616D-01 E2= -0.3346225225D-01
alpha-beta T2 = 0.2912840622D+00 E2= -0.1778612065D+00
beta-beta T2 = 0.5467491616D-01 E2= -0.3346225225D-01
E2(B2PLYPD) = -0.2447857110D+00 E(B2PLYPD) = -0.24579241741604D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.43D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-04 Max=1.54D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.91D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.76D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.85D-05 Max=6.13D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.88D-05 Max=1.57D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.90D-06 Max=8.18D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.36D-06 Max=3.78D-05
LinEq1: Iter= 9 NonCon= 1 RMS=5.81D-07 Max=4.18D-06
LinEq1: Iter= 10 NonCon= 1 RMS=5.12D-07 Max=9.54D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-07 Max=1.05D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-08 Max=2.17D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.09D-09 Max=3.14D-08
LinEq1: Iter= 14 NonCon= 1 RMS=7.97D-10 Max=7.93D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.14D-09
LinEq1: Iter= 16 NonCon= 0 RMS=2.11D-11 Max=1.59D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.000250123 0.000211656 -0.000003298
2 6 0.000107259 0.000207340 -0.000019338
3 6 -0.000114282 -0.000032598 0.000069491
4 8 0.000332170 -0.000243572 0.000002568
5 6 -0.000062613 -0.000118570 0.000008546
6 1 -0.000002488 -0.000006585 -0.000021642
7 1 0.000007431 -0.000006035 -0.000029572
8 1 -0.000017352 -0.000011637 -0.000006756
-------------------------------------------------------------------
Cartesian Forces: Max 0.000332170 RMS 0.000124311
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000718876 RMS 0.000214288
Search for a local minimum.
Step number 16 out of a maximum of 33
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 6 8 7 10 9
11 12 13 14 15
16
DE= -6.49D-07 DEPred=-5.76D-07 R= 1.13D+00
Trust test= 1.13D+00 RLast= 5.17D-03 DXMaxT set to 4.24D-01
Eigenvalues --- 0.01732 0.03361 0.04881 0.09426 0.11596
Eigenvalues --- 0.15060 0.17635 0.22820 0.34784 0.37110
Eigenvalues --- 0.37439 0.37756 0.38189 0.51602 0.68829
Eigenvalues --- 0.86331 1.93481 10.015331000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13
RFO step: Lambda=-5.42189845D-07.
DIIS coeffs: 0.99396 0.07411 -0.04968 -0.01840
Iteration 1 RMS(Cart)= 0.00038144 RMS(Int)= 0.00000039
Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000035
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48809 0.00009 0.00002 -0.00004 -0.00002 2.48807
R2 2.64775 0.00031 0.00010 0.00086 0.00097 2.64872
R3 2.68569 0.00022 -0.00010 0.00031 0.00021 2.68590
R4 2.04363 0.00000 0.00002 -0.00001 0.00001 2.04364
R5 2.57178 0.00002 -0.00002 0.00024 0.00022 2.57200
R6 2.03765 -0.00001 0.00000 -0.00002 -0.00002 2.03763
R7 2.03972 0.00001 0.00000 0.00001 0.00001 2.03972
A1 1.83199 0.00072 -0.00013 0.00022 0.00009 1.83208
A2 1.96491 0.00043 0.00011 -0.00008 0.00003 1.96494
A3 2.07074 -0.00020 -0.00010 -0.00015 -0.00025 2.07049
A4 2.24754 -0.00023 -0.00001 0.00023 0.00022 2.24776
A5 1.79877 0.00026 -0.00001 0.00009 0.00008 1.79885
A6 2.24419 -0.00013 -0.00001 0.00022 0.00021 2.24440
A7 2.24022 -0.00013 0.00002 -0.00032 -0.00029 2.23993
A8 2.33667 -0.00002 0.00003 -0.00007 -0.00004 2.33663
D1 -0.00018 0.00000 0.00002 0.00010 0.00012 -0.00006
D2 3.14143 0.00000 0.00005 0.00041 0.00046 -3.14130
D3 0.00029 -0.00002 0.00002 -0.00013 -0.00010 0.00019
D4 3.14063 0.00002 0.00033 0.00086 0.00119 -3.14137
D5 -3.14132 -0.00003 -0.00001 -0.00047 -0.00048 3.14138
D6 -0.00098 0.00002 0.00029 0.00051 0.00080 -0.00018
D7 3.14077 0.00004 0.00018 0.00071 0.00089 -3.14152
D8 0.00044 -0.00001 -0.00012 -0.00027 -0.00040 0.00004
Item Value Threshold Converged?
Maximum Force 0.000719 0.000450 NO
RMS Force 0.000214 0.000300 YES
Maximum Displacement 0.000928 0.001800 YES
RMS Displacement 0.000381 0.001200 YES
Predicted change in Energy=-2.895742D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.387742 0.550796 0.003546
2 6 0 0.072727 0.615741 -0.001967
3 6 0 -0.537163 -0.668070 -0.000430
4 8 0 1.682565 -0.819478 0.009088
5 6 0 0.528324 -1.514903 0.006767
6 1 0 0.629934 -2.589478 0.010578
7 1 0 -1.587000 -0.914013 -0.004091
8 1 0 -0.397983 1.589361 -0.007240
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.316630 0.000000
3 C 2.278356 1.421316 0.000000
4 O 1.401642 2.156746 2.224906 0.000000
5 C 2.237347 2.178828 1.361044 1.347551 0.000000
6 H 3.230425 3.253317 2.248120 2.059354 1.079375
7 H 3.315843 2.257177 1.078267 3.270958 2.199040
8 H 2.065805 1.081449 2.261728 3.182994 3.239552
6 7 8
6 H 0.000000
7 H 2.778883 0.000000
8 H 4.303444 2.771400 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -0.841794 -0.877352 -0.000010
2 6 0 -1.062709 0.420612 -0.000076
3 6 0 0.139444 1.178877 0.000033
4 8 0 0.553830 -1.007099 0.000066
5 6 0 1.107018 0.221672 -0.000087
6 1 0 2.186057 0.248597 -0.000022
7 1 0 0.258757 2.250522 0.000199
8 1 0 -2.085417 0.772178 0.000139
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7667293 9.5631076 4.8319230
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.5844151099 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.5830535138 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
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)
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)
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=6521786.
SCF Done: E(RB2PLYPD) = -245.547608331 A.U. after 14 cycles
Convg = 0.9127D-08 -V/T = 2.0069
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5468911604D-01 E2= -0.3346463076D-01
alpha-beta T2 = 0.2913709818D+00 E2= -0.1778800243D+00
beta-beta T2 = 0.5468911604D-01 E2= -0.3346463076D-01
E2(B2PLYPD) = -0.2448092858D+00 E(B2PLYPD) = -0.24579241761719D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.44D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.20D-04 Max=1.54D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.57D-04 Max=8.92D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.76D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.87D-05 Max=6.13D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-05 Max=1.56D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=8.14D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.49D-06 Max=4.37D-05
LinEq1: Iter= 9 NonCon= 1 RMS=7.78D-07 Max=6.12D-06
LinEq1: Iter= 10 NonCon= 1 RMS=5.84D-07 Max=9.48D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-07 Max=1.06D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=2.20D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.10D-09 Max=3.15D-08
LinEq1: Iter= 14 NonCon= 1 RMS=8.00D-10 Max=7.94D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.15D-09
LinEq1: Iter= 16 NonCon= 0 RMS=2.11D-11 Max=1.59D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.000168988 0.000021852 -0.000003569
2 6 0.000154580 0.000079580 -0.000031325
3 6 0.000022178 -0.000075662 0.000016321
4 8 0.000066125 -0.000046143 0.000029985
5 6 -0.000020696 0.000039845 -0.000033340
6 1 -0.000010539 -0.000007696 0.000001736
7 1 -0.000006674 0.000012753 0.000008703
8 1 -0.000035986 -0.000024529 0.000011489
-------------------------------------------------------------------
Cartesian Forces: Max 0.000168988 RMS 0.000057646
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000140364 RMS 0.000049271
Search for a local minimum.
Step number 17 out of a maximum of 33
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 6 8 7 10 9
11 12 13 14 15
16 17
DE= -2.01D-07 DEPred=-2.90D-07 R= 6.95D-01
Trust test= 6.95D-01 RLast= 2.18D-03 DXMaxT set to 4.24D-01
Eigenvalues --- 0.01750 0.03426 0.05014 0.09152 0.12427
Eigenvalues --- 0.15736 0.17455 0.21850 0.33592 0.35245
Eigenvalues --- 0.37297 0.37714 0.38092 0.50163 0.72219
Eigenvalues --- 0.79882 1.93351 9.714871000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13
RFO step: Lambda=-6.01926882D-08.
DIIS coeffs: 1.08581 -0.07841 -0.05987 0.04407 0.00840
Iteration 1 RMS(Cart)= 0.00014259 RMS(Int)= 0.00000019
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48807 -0.00010 -0.00002 -0.00015 -0.00018 2.48789
R2 2.64872 0.00006 0.00001 0.00020 0.00022 2.64894
R3 2.68590 0.00003 0.00009 0.00001 0.00010 2.68600
R4 2.04364 -0.00001 -0.00001 -0.00001 -0.00002 2.04362
R5 2.57200 -0.00005 0.00002 -0.00010 -0.00008 2.57192
R6 2.03763 0.00000 0.00000 0.00001 0.00001 2.03764
R7 2.03972 0.00001 0.00000 0.00002 0.00002 2.03974
A1 1.83208 0.00014 0.00010 -0.00004 0.00007 1.83215
A2 1.96494 0.00006 -0.00008 0.00006 -0.00002 1.96492
A3 2.07049 0.00001 0.00006 0.00016 0.00022 2.07071
A4 2.24776 -0.00007 0.00002 -0.00022 -0.00020 2.24756
A5 1.79885 0.00004 0.00003 -0.00002 0.00001 1.79886
A6 2.24440 -0.00004 0.00000 -0.00016 -0.00016 2.24424
A7 2.23993 0.00000 -0.00002 0.00018 0.00016 2.24008
A8 2.33663 -0.00004 -0.00002 -0.00014 -0.00017 2.33647
D1 -0.00006 -0.00003 -0.00002 0.00009 0.00007 0.00001
D2 -3.14130 -0.00005 0.00008 -0.00020 -0.00012 -3.14141
D3 0.00019 -0.00004 0.00000 -0.00019 -0.00019 0.00000
D4 -3.14137 -0.00002 -0.00019 -0.00004 -0.00023 3.14158
D5 3.14138 -0.00002 -0.00012 0.00014 0.00002 3.14140
D6 -0.00018 0.00000 -0.00031 0.00028 -0.00002 -0.00020
D7 -3.14152 0.00001 -0.00010 0.00010 -0.00001 -3.14153
D8 0.00004 -0.00001 0.00008 -0.00005 0.00004 0.00008
Item Value Threshold Converged?
Maximum Force 0.000140 0.000450 YES
RMS Force 0.000049 0.000300 YES
Maximum Displacement 0.000292 0.001800 YES
RMS Displacement 0.000143 0.001200 YES
Predicted change in Energy=-4.459319D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3166 -DE/DX = -0.0001 !
! R2 R(1,4) 1.4016 -DE/DX = 0.0001 !
! R3 R(2,3) 1.4213 -DE/DX = 0.0 !
! R4 R(2,8) 1.0814 -DE/DX = 0.0 !
! R5 R(3,5) 1.361 -DE/DX = -0.0001 !
! R6 R(3,7) 1.0783 -DE/DX = 0.0 !
! R7 R(5,6) 1.0794 -DE/DX = 0.0 !
! A1 A(2,1,4) 104.9706 -DE/DX = 0.0001 !
! A2 A(1,2,3) 112.5827 -DE/DX = 0.0001 !
! A3 A(1,2,8) 118.6302 -DE/DX = 0.0 !
! A4 A(3,2,8) 128.7872 -DE/DX = -0.0001 !
! A5 A(2,3,5) 103.0667 -DE/DX = 0.0 !
! A6 A(2,3,7) 128.5949 -DE/DX = 0.0 !
! A7 A(5,3,7) 128.3384 -DE/DX = 0.0 !
! A8 A(3,5,6) 133.8793 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -0.0035 -DE/DX = 0.0 !
! D2 D(4,1,2,8) -179.983 -DE/DX = 0.0 !
! D3 D(1,2,3,5) 0.0111 -DE/DX = 0.0 !
! D4 D(1,2,3,7) 180.0128 -DE/DX = 0.0 !
! D5 D(8,2,3,5) 179.9881 -DE/DX = 0.0 !
! D6 D(8,2,3,7) -0.0103 -DE/DX = 0.0 !
! D7 D(2,3,5,6) -179.996 -DE/DX = 0.0 !
! D8 D(7,3,5,6) 0.0023 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 1.387742 0.550796 0.003546
2 6 0 0.072727 0.615741 -0.001967
3 6 0 -0.537163 -0.668070 -0.000430
4 8 0 1.682565 -0.819478 0.009088
5 6 0 0.528324 -1.514903 0.006767
6 1 0 0.629934 -2.589478 0.010578
7 1 0 -1.587000 -0.914013 -0.004091
8 1 0 -0.397983 1.589361 -0.007240
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.316630 0.000000
3 C 2.278356 1.421316 0.000000
4 O 1.401642 2.156746 2.224906 0.000000
5 C 2.237347 2.178828 1.361044 1.347551 0.000000
6 H 3.230425 3.253317 2.248120 2.059354 1.079375
7 H 3.315843 2.257177 1.078267 3.270958 2.199040
8 H 2.065805 1.081449 2.261728 3.182994 3.239552
6 7 8
6 H 0.000000
7 H 2.778883 0.000000
8 H 4.303444 2.771400 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -0.841794 -0.877352 -0.000010
2 6 0 -1.062709 0.420612 -0.000076
3 6 0 0.139444 1.178877 0.000033
4 8 0 0.553830 -1.007099 0.000066
5 6 0 1.107018 0.221672 -0.000087
6 1 0 2.186057 0.248597 -0.000022
7 1 0 0.258757 2.250522 0.000199
8 1 0 -2.085417 0.772178 0.000139
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7667293 9.5631076 4.8319230
**********************************************************************
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.83254 -14.90615 -10.70513 -10.67174 -10.64142
Alpha occ. eigenvalues -- -1.28663 -0.99143 -0.91133 -0.71158 -0.69013
Alpha occ. eigenvalues -- -0.62718 -0.54294 -0.52655 -0.49157 -0.46305
Alpha occ. eigenvalues -- -0.38142 -0.35425 -0.31023
Alpha virt. eigenvalues -- 0.04465 0.12712 0.16756 0.17527 0.20633
Alpha virt. eigenvalues -- 0.23330 0.26105 0.33134 0.45667 0.47279
Alpha virt. eigenvalues -- 0.61159 0.61331 0.62549 0.66187 0.66454
Alpha virt. eigenvalues -- 0.72690 0.73099 0.78287 0.80906 0.88012
Alpha virt. eigenvalues -- 0.88524 0.90542 0.93144 0.97366 1.00483
Alpha virt. eigenvalues -- 1.08539 1.10573 1.13041 1.18045 1.22338
Alpha virt. eigenvalues -- 1.43831 1.45550 1.47876 1.48989 1.55513
Alpha virt. eigenvalues -- 1.65651 1.66967 1.68935 1.76430 1.94178
Alpha virt. eigenvalues -- 2.04853 2.06425 2.20775 2.22578 2.29789
Alpha virt. eigenvalues -- 2.36319 2.38567 2.40490 2.46328 2.54137
Alpha virt. eigenvalues -- 2.71480 2.73032 2.80433 2.82020 2.87521
Alpha virt. eigenvalues -- 3.04789 3.13071 3.20383 3.89677 4.13422
Alpha virt. eigenvalues -- 4.27610 4.37377 4.55080
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.671111 0.473444 -0.036818 0.176127 -0.099273 0.003205
2 C 0.473444 4.796080 0.478682 -0.088744 -0.071261 0.003477
3 C -0.036818 0.478682 4.999519 -0.051660 0.606268 -0.033910
4 O 0.176127 -0.088744 -0.051660 8.084419 0.279082 -0.031354
5 C -0.099273 -0.071261 0.606268 0.279082 4.761022 0.376088
6 H 0.003205 0.003477 -0.033910 -0.031354 0.376088 0.476784
7 H 0.003653 -0.024484 0.365564 0.003095 -0.028387 0.000422
8 H -0.039470 0.379634 -0.037235 0.004278 0.004151 -0.000064
7 8
1 N 0.003653 -0.039470
2 C -0.024484 0.379634
3 C 0.365564 -0.037235
4 O 0.003095 0.004278
5 C -0.028387 0.004151
6 H 0.000422 -0.000064
7 H 0.490565 -0.000131
8 H -0.000131 0.491741
Mulliken atomic charges:
1
1 N -0.151980
2 C 0.053172
3 C -0.290410
4 O -0.375244
5 C 0.172310
6 H 0.205352
7 H 0.189703
8 H 0.197097
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.151980
2 C 0.250268
3 C -0.100707
4 O -0.375244
5 C 0.377662
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 274.9558
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.9749 Y= 3.0475 Z= 0.0001 Tot= 3.1996
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.6536 YY= -29.2723 ZZ= -29.7895
XY= -1.6390 XZ= -0.0003 YZ= 0.0006
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.9182 YY= -1.7005 ZZ= -2.2177
XY= -1.6390 XZ= -0.0003 YZ= 0.0006
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 5.1856 YYY= 5.1638 ZZZ= 0.0007 XYY= 1.8111
XXY= 3.6725 XXZ= 0.0008 XZZ= 0.6930 YZZ= -2.7339
YYZ= 0.0015 XYZ= -0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -136.8678 YYYY= -147.3703 ZZZZ= -28.0156 XXXY= -8.2927
XXXZ= -0.0015 YYYX= -3.2779 YYYZ= 0.0027 ZZZX= -0.0001
ZZZY= 0.0002 XXYY= -56.7734 XXZZ= -34.3674 YYZZ= -32.8585
XXYZ= 0.0008 YYXZ= -0.0001 ZZXY= -1.4051
N-N= 1.615830535138D+02 E-N=-8.967362806970D+02 KE= 2.438673908446D+02
1\1\GINC-OC6\FOpt\RB2PLYPD-FC\6-31G(d)\C3H3N1O1\HABERHAUER\17-Mar-2015
\0\\# opt 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\N,1.3877422013,0.5507957
193,0.0035463239\C,0.0727266755,0.6157414427,-0.0019667553\C,-0.537162
8172,-0.6680697796,-0.0004302759\O,1.6825650391,-0.8194775593,0.009087
7081\C,0.5283236271,-1.5149028819,0.0067672709\H,0.6299335389,-2.58947
81577,0.0105783467\H,-1.5869997366,-0.91401342,-0.0040914659\H,-0.3979
82638,1.5893614966,-0.0072395924\\Version=EM64L-G09RevA.02\State=1-A\H
F=-245.5476083\MP2=-245.7924176\RMSD=9.127e-09\RMSF=5.765e-05\Dipole=-
1.0664043,-0.5139786,-0.0027628\PG=C01 [X(C3H3N1O1)]\\@
ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS;
FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY
THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS.
-- TIMOTHY FERRIS, "GALAXIES"
Job cpu time: 0 days 0 hours 21 minutes 58.6 seconds.
File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 17 08:50:32 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-20122.chk
Charge = 0 Multiplicity = 1
N,0,1.3877422013,0.5507957193,0.0035463239
C,0,0.0727266755,0.6157414427,-0.0019667553
C,0,-0.5371628172,-0.6680697796,-0.0004302759
O,0,1.6825650391,-0.8194775593,0.0090877081
C,0,0.5283236271,-1.5149028819,0.0067672709
H,0,0.6299335389,-2.5894781577,0.0105783467
H,0,-1.5869997366,-0.91401342,-0.0040914659
H,0,-0.397982638,1.5893614966,-0.0072395924
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3166 calculate D2E/DX2 analytically !
! R2 R(1,4) 1.4016 calculate D2E/DX2 analytically !
! R3 R(2,3) 1.4213 calculate D2E/DX2 analytically !
! R4 R(2,8) 1.0814 calculate D2E/DX2 analytically !
! R5 R(3,5) 1.361 calculate D2E/DX2 analytically !
! R6 R(3,7) 1.0783 calculate D2E/DX2 analytically !
! R7 R(5,6) 1.0794 calculate D2E/DX2 analytically !
! A1 A(2,1,4) 104.9706 calculate D2E/DX2 analytically !
! A2 A(1,2,3) 112.5827 calculate D2E/DX2 analytically !
! A3 A(1,2,8) 118.6302 calculate D2E/DX2 analytically !
! A4 A(3,2,8) 128.7872 calculate D2E/DX2 analytically !
! A5 A(2,3,5) 103.0667 calculate D2E/DX2 analytically !
! A6 A(2,3,7) 128.5949 calculate D2E/DX2 analytically !
! A7 A(5,3,7) 128.3384 calculate D2E/DX2 analytically !
! A8 A(3,5,6) 133.8793 calculate D2E/DX2 analytically !
! D1 D(4,1,2,3) -0.0035 calculate D2E/DX2 analytically !
! D2 D(4,1,2,8) -179.983 calculate D2E/DX2 analytically !
! D3 D(1,2,3,5) 0.0111 calculate D2E/DX2 analytically !
! D4 D(1,2,3,7) -179.9872 calculate D2E/DX2 analytically !
! D5 D(8,2,3,5) 179.9881 calculate D2E/DX2 analytically !
! D6 D(8,2,3,7) -0.0103 calculate D2E/DX2 analytically !
! D7 D(2,3,5,6) -179.996 calculate D2E/DX2 analytically !
! D8 D(7,3,5,6) 0.0023 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 1.387742 0.550796 0.003546
2 6 0 0.072727 0.615741 -0.001967
3 6 0 -0.537163 -0.668070 -0.000430
4 8 0 1.682565 -0.819478 0.009088
5 6 0 0.528324 -1.514903 0.006767
6 1 0 0.629934 -2.589478 0.010578
7 1 0 -1.587000 -0.914013 -0.004091
8 1 0 -0.397983 1.589361 -0.007240
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.316630 0.000000
3 C 2.278356 1.421316 0.000000
4 O 1.401642 2.156746 2.224906 0.000000
5 C 2.237347 2.178828 1.361044 1.347551 0.000000
6 H 3.230425 3.253317 2.248120 2.059354 1.079375
7 H 3.315843 2.257177 1.078267 3.270958 2.199040
8 H 2.065805 1.081449 2.261728 3.182994 3.239552
6 7 8
6 H 0.000000
7 H 2.778883 0.000000
8 H 4.303444 2.771400 0.000000
Stoichiometry C3H3NO
Framework group C1[X(C3H3NO)]
Deg. of freedom 18
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 -0.841794 -0.877352 -0.000010
2 6 0 -1.062709 0.420612 -0.000076
3 6 0 0.139444 1.178877 0.000033
4 8 0 0.553830 -1.007099 0.000066
5 6 0 1.107018 0.221672 -0.000087
6 1 0 2.186057 0.248597 -0.000022
7 1 0 0.258757 2.250522 0.000199
8 1 0 -2.085417 0.772178 0.000139
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7667293 9.5631076 4.8319230
Standard basis: 6-31G(d) (6D, 7F)
There are 81 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.
81 basis functions, 152 primitive gaussians, 81 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.5844151099 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 161.5830535138 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 81 RedAO= T NBF= 81
NBsUse= 81 1.00D-06 NBFU= 81
Initial guess read from the checkpoint file: /scratch/g09/Gau-20122.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)
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)
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=6521786.
SCF Done: E(RB2PLYPD) = -245.547608331 A.U. after 1 cycles
Convg = 0.2261D-08 -V/T = 2.0069
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: 6 81
NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Disk-based method using ON**2 memory for 13 occupieds at a time.
Permanent disk used for amplitudes= 1584765 words.
Estimated scratch disk usage= 14016384 words.
Actual scratch disk usage= 13236608 words.
JobTyp=1 Pass 1: I= 6 to 18 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 = 0.5468911518D-01 E2= -0.3346463051D-01
alpha-beta T2 = 0.2913709780D+00 E2= -0.1778800233D+00
beta-beta T2 = 0.5468911518D-01 E2= -0.3346463051D-01
E2(B2PLYPD) = -0.2448092843D+00 E(B2PLYPD) = -0.24579241761566D+03
G2DrvN: will do 9 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=11111111
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=6338684.
There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5.
24 vectors produced by pass 0 Test12= 4.20D-15 3.70D-09 XBig12= 2.58D+01 3.32D+00.
AX will form 24 AO Fock derivatives at one time.
24 vectors produced by pass 1 Test12= 4.20D-15 3.70D-09 XBig12= 4.11D+00 6.76D-01.
24 vectors produced by pass 2 Test12= 4.20D-15 3.70D-09 XBig12= 4.48D-02 4.85D-02.
24 vectors produced by pass 3 Test12= 4.20D-15 3.70D-09 XBig12= 3.76D-04 5.21D-03.
24 vectors produced by pass 4 Test12= 4.20D-15 3.70D-09 XBig12= 1.63D-06 2.90D-04.
24 vectors produced by pass 5 Test12= 4.20D-15 3.70D-09 XBig12= 3.04D-09 8.91D-06.
13 vectors produced by pass 6 Test12= 4.20D-15 3.70D-09 XBig12= 6.35D-12 4.89D-07.
3 vectors produced by pass 7 Test12= 4.20D-15 3.70D-09 XBig12= 1.26D-14 1.82D-08.
Inverted reduced A of dimension 160 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 = 2571912
In DefCFB: NBatch= 1 ICI= 18 ICA= 63 LFMax= 32
Large arrays: LIAPS= 29760696 LIARS= 9644670 words.
Semi-Direct transformation.
ModeAB= 2 MOrb= 18 LenV= 655084437
LASXX= 3984750 LTotXX= 3984750 LenRXX= 3984750
LTotAB= 4139991 MaxLAS= 4842018 LenRXY= 4842018
NonZer= 7969500 LenScr= 12699136 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 21525904
MaxDsk= -1 SrtSym= F ITran= 4
JobTyp=0 Pass 1: I= 1 to 18.
(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 = 0.5468911518D-01 E2= -0.3346463051D-01
alpha-beta T2 = 0.2913709780D+00 E2= -0.1778800233D+00
beta-beta T2 = 0.5468911518D-01 E2= -0.3346463051D-01
E2(B2PLYPD) = -0.2448092843D+00 E(B2PLYPD) = -0.24579241761566D+03
IDoAtm=11111111
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=6340532.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.44D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.20D-04 Max=1.54D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.57D-04 Max=8.92D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.76D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.87D-05 Max=6.13D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-05 Max=1.56D-04
LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=8.14D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.49D-06 Max=4.37D-05
LinEq1: Iter= 9 NonCon= 1 RMS=7.78D-07 Max=6.12D-06
LinEq1: Iter= 10 NonCon= 1 RMS=5.84D-07 Max=9.48D-06
LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-07 Max=1.06D-06
LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=2.20D-07
LinEq1: Iter= 13 NonCon= 1 RMS=4.10D-09 Max=3.15D-08
LinEq1: Iter= 14 NonCon= 1 RMS=8.00D-10 Max=7.94D-09
LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.15D-09
LinEq1: Iter= 16 NonCon= 0 RMS=2.11D-11 Max=1.59D-10
Linear equations converged to 1.000D-10 1.000D-09 after 16 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 9 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= 11852362.
DD1Dir will call FoFMem 1 times, MxPair= 802
NAB= 324 NAA= 153 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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.83254 -14.90615 -10.70513 -10.67174 -10.64142
Alpha occ. eigenvalues -- -1.28663 -0.99143 -0.91133 -0.71158 -0.69013
Alpha occ. eigenvalues -- -0.62718 -0.54294 -0.52655 -0.49157 -0.46305
Alpha occ. eigenvalues -- -0.38142 -0.35425 -0.31023
Alpha virt. eigenvalues -- 0.04465 0.12712 0.16756 0.17527 0.20633
Alpha virt. eigenvalues -- 0.23330 0.26105 0.33134 0.45667 0.47279
Alpha virt. eigenvalues -- 0.61159 0.61331 0.62549 0.66187 0.66454
Alpha virt. eigenvalues -- 0.72690 0.73099 0.78287 0.80906 0.88012
Alpha virt. eigenvalues -- 0.88524 0.90542 0.93144 0.97366 1.00483
Alpha virt. eigenvalues -- 1.08539 1.10573 1.13041 1.18045 1.22338
Alpha virt. eigenvalues -- 1.43831 1.45550 1.47876 1.48989 1.55513
Alpha virt. eigenvalues -- 1.65651 1.66967 1.68935 1.76430 1.94178
Alpha virt. eigenvalues -- 2.04853 2.06425 2.20775 2.22578 2.29789
Alpha virt. eigenvalues -- 2.36319 2.38567 2.40490 2.46328 2.54137
Alpha virt. eigenvalues -- 2.71480 2.73032 2.80433 2.82020 2.87521
Alpha virt. eigenvalues -- 3.04789 3.13071 3.20383 3.89677 4.13422
Alpha virt. eigenvalues -- 4.27610 4.37377 4.55080
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.671111 0.473444 -0.036818 0.176127 -0.099273 0.003205
2 C 0.473444 4.796080 0.478682 -0.088744 -0.071261 0.003477
3 C -0.036818 0.478682 4.999519 -0.051660 0.606268 -0.033910
4 O 0.176127 -0.088744 -0.051660 8.084419 0.279082 -0.031354
5 C -0.099273 -0.071261 0.606268 0.279082 4.761021 0.376088
6 H 0.003205 0.003477 -0.033910 -0.031354 0.376088 0.476784
7 H 0.003653 -0.024484 0.365564 0.003095 -0.028387 0.000422
8 H -0.039470 0.379634 -0.037235 0.004278 0.004151 -0.000064
7 8
1 N 0.003653 -0.039470
2 C -0.024484 0.379634
3 C 0.365564 -0.037235
4 O 0.003095 0.004278
5 C -0.028387 0.004151
6 H 0.000422 -0.000064
7 H 0.490565 -0.000131
8 H -0.000131 0.491741
Mulliken atomic charges:
1
1 N -0.151980
2 C 0.053172
3 C -0.290410
4 O -0.375244
5 C 0.172310
6 H 0.205352
7 H 0.189703
8 H 0.197097
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.151980
2 C 0.250268
3 C -0.100707
4 O -0.375244
5 C 0.377662
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 N -0.106606
2 C 0.158476
3 C -0.174644
4 O -0.354614
5 C 0.217364
6 H 0.092671
7 H 0.091890
8 H 0.075463
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.106606
2 C 0.233939
3 C -0.082754
4 O -0.354614
5 C 0.310035
6 H 0.000000
7 H 0.000000
8 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 274.9558
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.9749 Y= 3.0475 Z= 0.0001 Tot= 3.1996
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.6536 YY= -29.2723 ZZ= -29.7895
XY= -1.6390 XZ= -0.0003 YZ= 0.0006
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.9182 YY= -1.7005 ZZ= -2.2177
XY= -1.6390 XZ= -0.0003 YZ= 0.0006
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 5.1856 YYY= 5.1638 ZZZ= 0.0007 XYY= 1.8111
XXY= 3.6725 XXZ= 0.0008 XZZ= 0.6930 YZZ= -2.7339
YYZ= 0.0015 XYZ= -0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -136.8678 YYYY= -147.3703 ZZZZ= -28.0156 XXXY= -8.2927
XXXZ= -0.0015 YYYX= -3.2779 YYYZ= 0.0027 ZZZX= -0.0001
ZZZY= 0.0002 XXYY= -56.7734 XXZZ= -34.3674 YYZZ= -32.8585
XXYZ= 0.0008 YYXZ= -0.0001 ZZXY= -1.4051
N-N= 1.615830535138D+02 E-N=-8.967362814394D+02 KE= 2.438673911898D+02
Exact polarizability: 44.900 -0.682 39.652 -0.001 0.001 16.264
Approx polarizability: 56.660 -2.650 55.484 -0.001 0.000 20.887
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 --- -7.4463 -3.7979 -0.0006 0.0009 0.0010 9.6344
Low frequencies --- 604.8516 643.0188 783.2107
Diagonal vibrational polarizability:
0.9566262 1.4786812 3.5566846
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 -- 604.8515 643.0188 783.2107
Red. masses -- 3.4282 6.2793 1.2193
Frc consts -- 0.7389 1.5297 0.4407
IR Inten -- 14.1970 2.0428 49.3907
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 -0.07 0.00 0.00 0.43 0.00 0.00 0.01
2 6 0.00 0.00 -0.10 0.00 0.00 -0.38 0.00 0.00 -0.02
3 6 0.00 0.00 0.27 0.00 0.00 0.19 0.00 0.00 -0.07
4 8 0.00 0.00 0.21 0.00 0.00 -0.25 0.00 0.00 0.05
5 6 0.00 0.00 -0.27 0.00 0.00 0.03 0.00 0.00 -0.11
6 1 0.00 0.00 -0.78 0.00 0.00 0.07 0.00 0.00 0.49
7 1 0.00 0.00 0.18 0.00 0.00 0.38 0.00 0.00 0.85
8 1 0.00 0.00 -0.40 0.00 0.00 -0.65 0.00 0.00 0.15
4 5 6
A A A
Frequencies -- 852.7506 883.2958 892.8108
Red. masses -- 1.2978 5.9439 1.2787
Frc consts -- 0.5560 2.7323 0.6005
IR Inten -- 0.1143 23.8715 6.1720
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.38 -0.06 0.00 0.00 0.00 0.00
2 6 0.00 0.00 -0.03 0.12 -0.10 0.00 0.00 0.00 0.15
3 6 0.00 0.00 -0.09 0.03 0.09 0.00 0.00 0.00 -0.05
4 8 0.00 0.00 0.00 -0.40 0.12 0.00 0.00 0.00 -0.02
5 6 0.00 0.00 0.13 -0.05 0.00 0.00 0.00 0.00 0.00
6 1 0.00 0.00 -0.81 -0.04 -0.67 0.00 0.00 0.00 -0.01
7 1 0.00 0.00 0.54 -0.07 0.10 0.00 0.00 0.00 0.19
8 1 0.00 0.00 0.14 0.03 -0.42 0.00 0.00 0.00 -0.97
7 8 9
A A A
Frequencies -- 917.3814 932.6418 1060.5526
Red. masses -- 4.9335 6.5617 1.5115
Frc consts -- 2.4462 3.3627 1.0017
IR Inten -- 0.9579 9.7332 5.5839
Atom AN X Y Z X Y Z X Y Z
1 7 0.22 0.13 0.00 -0.25 -0.26 0.00 -0.05 -0.07 0.00
2 6 0.00 0.13 0.00 0.36 -0.13 0.00 -0.09 -0.05 0.00
3 6 -0.08 0.18 0.00 0.11 0.38 0.00 0.10 0.04 0.00
4 8 0.10 -0.27 0.00 0.01 -0.07 0.00 0.02 0.10 0.00
5 6 -0.32 -0.10 0.00 -0.19 0.10 0.00 -0.03 0.00 0.00
6 1 -0.34 0.27 0.00 -0.18 -0.09 0.00 -0.03 -0.02 0.00
7 1 0.56 0.11 0.00 -0.24 0.43 0.00 0.91 -0.04 0.00
8 1 -0.17 -0.38 0.00 0.46 0.15 0.00 -0.19 -0.31 0.00
10 11 12
A A A
Frequencies -- 1137.4489 1170.3810 1258.3565
Red. masses -- 2.7711 1.5747 1.7892
Frc consts -- 2.1124 1.2709 1.6692
IR Inten -- 6.3374 19.4402 5.6344
Atom AN X Y Z X Y Z X Y Z
1 7 0.05 -0.05 0.00 -0.02 0.02 0.00 -0.08 0.12 0.00
2 6 0.14 0.04 0.00 -0.04 0.02 0.00 0.15 -0.05 0.00
3 6 -0.08 -0.16 0.00 -0.03 0.06 0.00 0.03 -0.08 0.00
4 8 0.05 0.18 0.00 0.11 0.08 0.00 0.00 0.08 0.00
5 6 -0.21 -0.12 0.00 -0.03 -0.13 0.00 -0.05 -0.07 0.00
6 1 -0.23 0.11 0.00 -0.01 -0.90 0.00 -0.07 0.40 0.00
7 1 0.27 -0.22 0.00 -0.30 0.10 0.00 -0.23 -0.06 0.00
8 1 0.39 0.72 0.00 -0.12 -0.19 0.00 -0.11 -0.84 0.00
13 14 15
A A A
Frequencies -- 1418.3235 1480.1688 1611.4737
Red. masses -- 2.4630 5.5440 4.4932
Frc consts -- 2.9193 7.1564 6.8747
IR Inten -- 4.6605 32.0519 7.4036
Atom AN X Y Z X Y Z X Y Z
1 7 -0.06 0.12 0.00 -0.03 -0.26 0.00 0.00 -0.16 0.00
2 6 0.15 -0.08 0.00 0.15 0.37 0.00 0.01 0.29 0.00
3 6 -0.20 -0.08 0.00 -0.31 0.07 0.00 0.20 -0.23 0.00
4 8 0.01 -0.06 0.00 -0.04 0.03 0.00 0.02 -0.04 0.00
5 6 0.04 0.18 0.00 0.22 -0.15 0.00 -0.18 0.28 0.00
6 1 0.06 -0.65 0.00 0.26 0.29 0.00 -0.22 -0.46 0.00
7 1 0.61 -0.19 0.00 0.29 0.01 0.00 -0.32 -0.24 0.00
8 1 0.16 -0.13 0.00 -0.17 -0.58 0.00 -0.26 -0.46 0.00
16 17 18
A A A
Frequencies -- 3287.2645 3307.7847 3328.0862
Red. masses -- 1.0949 1.0921 1.1097
Frc consts -- 6.9712 7.0400 7.2415
IR Inten -- 1.6520 0.0102 0.0613
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 0.08 -0.03 0.00 0.02 0.00 0.00 0.01 0.00 0.00
3 6 0.00 0.02 0.00 -0.01 -0.05 0.00 0.00 -0.07 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 0.07 0.00 0.00 -0.06 0.00 0.00
6 1 0.05 0.00 0.00 -0.79 -0.02 0.00 0.61 0.01 0.00
7 1 -0.02 -0.21 0.00 0.07 0.59 0.00 0.08 0.77 0.00
8 1 -0.92 0.32 0.00 -0.16 0.05 0.00 -0.13 0.04 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 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Molecular mass: 69.02146 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 184.78460 188.71911 373.50372
X 0.87324 -0.48730 -0.00001
Y 0.48730 0.87324 0.00001
Z 0.00000 -0.00001 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.46873 0.45896 0.23190
Rotational constants (GHZ): 9.76673 9.56311 4.83192
Zero-point vibrational energy 152941.4 (Joules/Mol)
36.55387 (Kcal/Mol)
Warning -- explicit consideration of 1 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 870.25 925.16 1126.86 1226.92 1270.86
(Kelvin) 1284.55 1319.91 1341.86 1525.90 1636.53
1683.92 1810.49 2040.65 2129.63 2318.55
4729.63 4759.16 4788.37
Zero-point correction= 0.058252 (Hartree/Particle)
Thermal correction to Energy= 0.061837
Thermal correction to Enthalpy= 0.062781
Thermal correction to Gibbs Free Energy= 0.032043
Sum of electronic and zero-point Energies= -245.734165
Sum of electronic and thermal Energies= -245.730581
Sum of electronic and thermal Enthalpies= -245.729636
Sum of electronic and thermal Free Energies= -245.760375
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 38.803 12.329 64.694
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.613
Rotational 0.889 2.981 24.080
Vibrational 37.026 6.367 2.001
Vibration 1 0.963 1.022 0.441
Q Log10(Q) Ln(Q)
Total Bot 0.182524D-14 -14.738681 -33.937067
Total V=0 0.113621D+13 12.055457 27.758716
Vib (Bot) 0.198222D-26 -26.702847 -61.485578
Vib (Bot) 1 0.245637D+00 -0.609705 -1.403899
Vib (V=0) 0.123393D+01 0.091291 0.210205
Vib (V=0) 1 0.105708D+01 0.024108 0.055510
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.225388D+08 7.352931 16.930750
Rotational 0.408540D+05 4.611235 10.617760
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000168983 0.000021843 -0.000003569
2 6 0.000154538 0.000079585 -0.000031325
3 6 0.000022208 -0.000075654 0.000016321
4 8 0.000066139 -0.000046148 0.000029985
5 6 -0.000020716 0.000039844 -0.000033340
6 1 -0.000010538 -0.000007684 0.000001736
7 1 -0.000006672 0.000012752 0.000008703
8 1 -0.000035976 -0.000024538 0.000011489
-------------------------------------------------------------------
Cartesian Forces: Max 0.000168983 RMS 0.000057641
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000140396 RMS 0.000049273
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 --- 0.01335 0.02176 0.03958 0.07830 0.09579
Eigenvalues --- 0.11064 0.17397 0.21895 0.32181 0.33653
Eigenvalues --- 0.38100 0.38507 0.38853 0.49812 0.53216
Eigenvalues --- 0.56045 1.91661 9.074581000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Angle between quadratic step and forces= 52.39 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00019066 RMS(Int)= 0.00000005
Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48807 -0.00010 0.00000 -0.00030 -0.00030 2.48777
R2 2.64872 0.00006 0.00000 0.00027 0.00027 2.64899
R3 2.68590 0.00003 0.00000 0.00015 0.00015 2.68605
R4 2.04364 -0.00001 0.00000 -0.00002 -0.00002 2.04362
R5 2.57200 -0.00005 0.00000 -0.00012 -0.00012 2.57188
R6 2.03763 0.00000 0.00000 0.00001 0.00001 2.03764
R7 2.03972 0.00001 0.00000 0.00002 0.00002 2.03975
A1 1.83208 0.00014 0.00000 0.00008 0.00008 1.83216
A2 1.96494 0.00006 0.00000 0.00001 0.00001 1.96494
A3 2.07049 0.00001 0.00000 0.00036 0.00036 2.07084
A4 2.24776 -0.00007 0.00000 -0.00036 -0.00036 2.24740
A5 1.79885 0.00004 0.00000 0.00000 0.00000 1.79886
A6 2.24440 -0.00004 0.00000 -0.00022 -0.00022 2.24418
A7 2.23993 0.00000 0.00000 0.00022 0.00022 2.24015
A8 2.33663 -0.00004 0.00000 -0.00019 -0.00019 2.33645
D1 -0.00006 -0.00003 0.00000 0.00006 0.00006 0.00000
D2 -3.14130 -0.00005 0.00000 -0.00030 -0.00030 -3.14159
D3 0.00019 -0.00004 0.00000 -0.00019 -0.00019 0.00000
D4 -3.14137 -0.00002 0.00000 -0.00022 -0.00022 3.14159
D5 3.14138 -0.00002 0.00000 0.00021 0.00021 3.14159
D6 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000
D7 -3.14152 0.00001 0.00000 -0.00007 -0.00007 3.14159
D8 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000
Item Value Threshold Converged?
Maximum Force 0.000140 0.000450 YES
RMS Force 0.000049 0.000300 YES
Maximum Displacement 0.000451 0.001800 YES
RMS Displacement 0.000191 0.001200 YES
Predicted change in Energy=-6.667254D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3166 -DE/DX = -0.0001 !
! R2 R(1,4) 1.4016 -DE/DX = 0.0001 !
! R3 R(2,3) 1.4213 -DE/DX = 0.0 !
! R4 R(2,8) 1.0814 -DE/DX = 0.0 !
! R5 R(3,5) 1.361 -DE/DX = -0.0001 !
! R6 R(3,7) 1.0783 -DE/DX = 0.0 !
! R7 R(5,6) 1.0794 -DE/DX = 0.0 !
! A1 A(2,1,4) 104.9706 -DE/DX = 0.0001 !
! A2 A(1,2,3) 112.5827 -DE/DX = 0.0001 !
! A3 A(1,2,8) 118.6302 -DE/DX = 0.0 !
! A4 A(3,2,8) 128.7872 -DE/DX = -0.0001 !
! A5 A(2,3,5) 103.0667 -DE/DX = 0.0 !
! A6 A(2,3,7) 128.5949 -DE/DX = 0.0 !
! A7 A(5,3,7) 128.3384 -DE/DX = 0.0 !
! A8 A(3,5,6) 133.8793 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -0.0035 -DE/DX = 0.0 !
! D2 D(4,1,2,8) -179.983 -DE/DX = 0.0 !
! D3 D(1,2,3,5) 0.0111 -DE/DX = 0.0 !
! D4 D(1,2,3,7) 180.0128 -DE/DX = 0.0 !
! D5 D(8,2,3,5) 179.9881 -DE/DX = 0.0 !
! D6 D(8,2,3,7) -0.0103 -DE/DX = 0.0 !
! D7 D(2,3,5,6) 180.004 -DE/DX = 0.0 !
! D8 D(7,3,5,6) 0.0023 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-OC6\Freq\RB2PLYPD-FC\6-31G(d)\C3H3N1O1\HABERHAUER\17-Mar-2015
\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G
(d) Freq\\xxx\\0,1\N,1.3877422013,0.5507957193,0.0035463239\C,0.072726
6755,0.6157414427,-0.0019667553\C,-0.5371628172,-0.6680697796,-0.00043
02759\O,1.6825650391,-0.8194775593,0.0090877081\C,0.5283236271,-1.5149
028819,0.0067672709\H,0.6299335389,-2.5894781577,0.0105783467\H,-1.586
9997366,-0.91401342,-0.0040914659\H,-0.397982638,1.5893614966,-0.00723
95924\\Version=EM64L-G09RevA.02\State=1-A\HF=-245.5476083\MP2=-245.792
4176\RMSD=2.261e-09\RMSF=5.764e-05\ZeroPoint=0.0582523\Thermal=0.06183
71\Dipole=-1.0664048,-0.5139789,-0.0027628\DipoleDeriv=-0.0963801,-0.2
592565,0.0012046,-0.2561317,-0.0255978,-0.0015371,0.0012045,-0.0015872
,-0.1978405,0.0291246,0.1391842,-0.0003518,0.0064478,0.4299948,-0.0013
228,0.0001122,-0.0008507,0.01631,-0.0214061,0.0966689,0.0004184,0.1242
389,-0.312337,0.0009094,0.0002976,0.0007642,-0.1901903,-0.5698859,0.16
84179,-0.0024296,0.1738932,-0.3788246,0.0015054,-0.002341,0.0015005,-0
.1151327,0.468485,-0.1466797,0.002335,-0.0484098,0.1697265,-0.0007027,
0.0019369,-0.0009746,0.0138816,0.0916484,0.0039142,-0.0003366,0.002312
6,0.0150777,0.0005207,-0.0003186,0.0004513,0.1712871,0.0124739,-0.0326
915,-0.0005268,-0.0408868,0.0996325,0.0000387,-0.0005055,0.0000701,0.1
635646,0.0859402,0.0304425,-0.0003132,0.0385357,0.0023278,0.0005884,-0
.0003861,0.0006263,0.1381203\Polar=39.8869291,-1.281894,44.6646895,0.1
013762,-0.0972033,16.2645499\PG=C01 [X(C3H3N1O1)]\NImag=0\\0.60795393,
0.03799397,0.34880134,0.00195869,-0.00067448,0.09336938,-0.43230672,0.
02328434,-0.00156240,0.71935838,-0.01643108,-0.10459722,0.00007231,-0.
11495422,0.80279832,-0.00144558,0.00023334,-0.06358163,0.00279780,-0.0
0267668,0.13234632,-0.04990822,-0.00719996,-0.00026316,-0.14212902,-0.
08206453,-0.00009224,0.92133228,-0.07630486,-0.00074755,-0.00024444,-0
.04511778,-0.26178847,0.00046382,0.00735669,0.57998720,-0.00003910,0.0
0003808,0.02039395,-0.00021798,0.00030979,-0.05776111,0.00339928,-0.00
149645,0.10446956,-0.08210872,-0.03618620,0.00007318,-0.07148937,0.036
32348,-0.00045726,-0.08821044,0.02918748,-0.00049966,0.50142660,0.0767
4797,-0.14271638,0.00054263,0.05467059,-0.07042276,0.00047923,-0.02724
612,0.00362485,-0.00007800,0.01490520,0.35806882,-0.00028712,0.0000863
3,-0.07080788,-0.00051057,0.00040838,0.01134562,-0.00032925,0.00014970
,0.01294777,0.00158298,-0.00078705,0.09551356,-0.03053920,-0.04798192,
-0.00003769,0.04471559,0.05978503,-0.00003926,-0.30684688,0.14664187,-
0.00152498,-0.25531434,-0.08755406,-0.00047175,0.62384820,-0.01703180,
-0.09751836,0.00030193,-0.01040206,-0.06008497,0.00018623,0.17079434,-
0.23630764,0.00128559,-0.04970361,-0.13559402,0.00002788,-0.12341052,0
.88688276,-0.00014062,0.00017451,0.01649557,0.00018751,0.00045927,0.00
841674,-0.00159008,0.00118760,-0.05761865,-0.00060615,-0.00012641,-0.0
6443002,0.00243407,-0.00295082,0.12606109,-0.00547229,-0.00233476,-0.0
0003520,-0.00563183,0.00384767,-0.00006182,0.00956281,0.01976605,-0.00
003062,0.00435333,-0.03690059,0.00015377,-0.06172415,0.04617911,-0.000
28068,0.05751095,-0.00099786,0.00185953,0.00000786,-0.00040463,-0.0012
4882,0.00002201,-0.00421762,-0.00202471,-0.00000525,0.00088113,-0.0145
8231,0.00003395,0.03547576,-0.36602796,0.00121423,-0.03085827,0.382309
17,-0.00003975,-0.00000057,0.00542594,-0.00004848,0.00003937,0.0061007
3,0.00004366,0.00009798,0.00216336,0.00003570,-0.00011248,-0.00482897,
-0.00024638,0.00124781,-0.02874332,0.00024331,-0.00126944,0.02140959,-
0.00030252,0.00143543,-0.00003256,-0.00059093,0.00290962,0.00000766,-0
.35664911,-0.06806600,-0.00118512,-0.00228928,0.00009385,-0.00004990,-
0.00902067,-0.01072281,0.00001691,0.00011376,0.00032248,0.00000818,0.3
6885238,-0.00401282,-0.00677985,0.00002548,-0.02565264,0.00533531,-0.0
0013784,-0.07027857,-0.07367559,-0.00013978,0.00677846,-0.00206161,0.0
0006380,0.01872405,0.01231570,0.00002284,-0.00076312,-0.00019240,-0.00
000902,0.07428213,0.06475701,-0.00001287,0.00004817,0.00624944,0.00009
774,-0.00002040,-0.00454660,-0.00118018,-0.00013054,-0.02484270,-0.000
06691,0.00003731,0.00930891,-0.00007977,-0.00009924,-0.00447826,0.0000
1127,-0.00000443,-0.00202312,0.00122911,0.00017547,0.02155838,-0.00731
625,0.03098909,-0.00010085,-0.11192610,0.11058403,-0.00070933,0.012848
57,-0.01346345,0.00009817,-0.00636779,0.00528315,-0.00008817,-0.005118
55,-0.00570264,-0.00002095,0.00128741,-0.00020098,0.00000376,-0.000113
62,0.00092252,0.00000160,0.11670633,0.00003648,0.00169849,-0.00003129,
0.11857642,-0.30999139,0.00142990,0.01285577,-0.00906809,0.00008602,-0
.00218593,0.00368341,0.00001701,-0.00168022,-0.00366552,0.00001880,0.0
0106391,-0.00009249,0.00000635,-0.00025470,0.00030144,-0.00000633,-0.1
2841174,0.31713415,0.00000634,0.00009462,-0.00754477,-0.00074364,0.001
40797,-0.03232008,0.00001197,-0.00002767,0.00024782,-0.00006190,0.0000
4477,0.01095100,-0.00003424,0.00000062,0.00429686,-0.00000003,0.000001
08,0.00049579,0.00000572,-0.00000094,-0.00122606,0.00081576,-0.0015204
5,0.02509943\\0.00016898,-0.00002184,0.00000357,-0.00015454,-0.0000795
8,0.00003133,-0.00002221,0.00007565,-0.00001632,-0.00006614,0.00004615
,-0.00002999,0.00002072,-0.00003984,0.00003334,0.00001054,0.00000768,-
0.00000174,0.00000667,-0.00001275,-0.00000870,0.00003598,0.00002454,-0
.00001149\\\@
EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN,
WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE.
-- JOHN MUIR
Job cpu time: 0 days 0 hours 9 minutes 17.6 seconds.
File lengths (MBytes): RWF= 354 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 17 08:51:42 2015.
Reference in New Issue View Git Blame Copy Permalink