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AMBER Archive (2005)
Subject: AMBER: RED II and Gaussian
From: Raviprasad Aduri (rpaduri_at_chem.wayne.edu)
Date: Wed Aug 24 2005 - 21:01:46 CDT
- Previous message: Ross Walker: "RE: AMBER: ptraj efficiency"
- Next in thread: FyD: "Re: AMBER: RED II and Gaussian"
- Reply: FyD: "Re: AMBER: RED II and Gaussian"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Dear RED users,
I am having trouble in doing a multi-orientation fit using RED-II. I did
the Gaussian calculations using "Gaussian Development Version Revision
D.01+" and when I run the RED perl script, the output looks like this
---------------------------
* Welcome to R.E.D. II *
RESP ESP charge Derive
MOLECULE = PSU
CHARGE = RESP
---------------------------
* Selected QM Software *
GAUSSIAN
* Selected optimization output *
GAUSSIAN
Optimization OUTPUT looks nice !
* 1 Conformation(s) selected *
* Selected three atom based re-orientation(s) *
1 2 3
2 3 4
3 4 5
4 5 6
5 6 7
6 7 8
7 8 1
2 4 6
3 5 7
5 4 2
1 7 8
1 3 8
* Software checking *
g03 [ OK ]
resp [ OK ]
The MEP is/are being computed ... [ FAILED ]
See the file(s) "JOB2-gau1-(X).log"
Press Enter to exit
What I don't understand is that when it says OUTPUT looks nice in the
validation step, why is it giving an error message during the MEP
calculation part. I am tattaching the ".log" file for your perusal.
Any suggestion will be greatly appreciated
Thanking you in advance
Ravi
Entering Gaussian System, Link 0=gdv
Input=PSU.com
Output=PSU.log
Initial command:
/export/home/ak2328/gdvd01+/gdv/l1.exe /tmp/ai2462_run/Gau-18011.inp -scrdir=/tmp/ai2462_run/
Entering Link 1 = /export/home/ak2328/gdvd01+/gdv/l1.exe PID= 18012.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
This is the private, development version of the
the Gaussian(R) DV system of programs. 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 Development Version, Revision D.01+,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
*******************************************
Gaussian DV: IA32L-GDVRevD.01+ 11-Nov-2004
27-Jun-2005
*******************************************
%chk=PSU.chk
%mem=1000mb
%nproc=1
Will use up to 1 processors via shared memory.
Default route: Use=L123
------------------------------------------------------------
#p opt hf/6-31g(d) geom=connectivity test iop(6/33=2) pop=mk
------------------------------------------------------------
1/18=20,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2/1,2;
7//1,2,3,16;
1/18=20/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2;
99/9=1/99;
Leave Link 1 at Mon Jun 27 17:05:55 2005, MaxMem= 131072000 cpu: 0.2
(Enter /export/home/ak2328/gdvd01+/gdv/l101.exe)
-------------
Pseudouridine
-------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N -1.63723 0.92293 -1.89186
C -1.30223 1.69193 -2.99686
N 0.01777 1.62593 -3.36686
C 1.01077 0.89493 -2.75986
C 0.58977 0.13693 -1.61886
C -0.69223 0.17293 -1.23886
O -2.11223 2.38193 -3.60186
O 2.15777 0.93593 -3.21686
H -0.99285 -0.40675 -0.39122
C 1.62609 -0.70292 -0.84926
H 2.05111 -1.43361 -1.50526
H 2.39966 -0.06309 -0.47899
H 1.14754 -1.1956 -0.0288
H 0.28574 2.16778 -4.16347
H -2.58267 0.9152 -1.56616
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 14 12 14 12 12 12 16 16 1 12
AtmWgt= 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000
NucSpn= 2 0 2 0 0 0 0 0 1 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000
Atom 11 12 13 14 15
IAtWgt= 1 1 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
Leave Link 101 at Mon Jun 27 17:06:00 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3873 estimate D2E/DX2 !
! R2 R(1,6) 1.3718 estimate D2E/DX2 !
! R3 R(1,15) 1.0 estimate D2E/DX2 !
! R4 R(2,3) 1.3725 estimate D2E/DX2 !
! R5 R(2,7) 1.224 estimate D2E/DX2 !
! R6 R(3,4) 1.3744 estimate D2E/DX2 !
! R7 R(3,14) 1.0 estimate D2E/DX2 !
! R8 R(4,5) 1.4331 estimate D2E/DX2 !
! R9 R(4,8) 1.2354 estimate D2E/DX2 !
! R10 R(5,6) 1.3376 estimate D2E/DX2 !
! R11 R(5,10) 1.54 estimate D2E/DX2 !
! R12 R(6,9) 1.07 estimate D2E/DX2 !
! R13 R(10,11) 1.07 estimate D2E/DX2 !
! R14 R(10,12) 1.07 estimate D2E/DX2 !
! R15 R(10,13) 1.07 estimate D2E/DX2 !
! A1 A(2,1,6) 121.0542 estimate D2E/DX2 !
! A2 A(2,1,15) 119.4729 estimate D2E/DX2 !
! A3 A(6,1,15) 119.4729 estimate D2E/DX2 !
! A4 A(1,2,3) 114.8547 estimate D2E/DX2 !
! A5 A(1,2,7) 123.1184 estimate D2E/DX2 !
! A6 A(3,2,7) 122.0268 estimate D2E/DX2 !
! A7 A(2,3,4) 126.9711 estimate D2E/DX2 !
! A8 A(2,3,14) 116.5145 estimate D2E/DX2 !
! A9 A(4,3,14) 116.5145 estimate D2E/DX2 !
! A10 A(3,4,5) 114.8802 estimate D2E/DX2 !
! A11 A(3,4,8) 119.3274 estimate D2E/DX2 !
! A12 A(5,4,8) 125.7924 estimate D2E/DX2 !
! A13 A(4,5,6) 119.5717 estimate D2E/DX2 !
! A14 A(4,5,10) 119.2525 estimate D2E/DX2 !
! A15 A(6,5,10) 121.1756 estimate D2E/DX2 !
! A16 A(1,6,5) 122.6634 estimate D2E/DX2 !
! A17 A(1,6,9) 118.6683 estimate D2E/DX2 !
! A18 A(5,6,9) 118.6683 estimate D2E/DX2 !
! A19 A(5,10,11) 109.4712 estimate D2E/DX2 !
! A20 A(5,10,12) 109.4712 estimate D2E/DX2 !
! A21 A(5,10,13) 109.4712 estimate D2E/DX2 !
! A22 A(11,10,12) 109.4713 estimate D2E/DX2 !
! A23 A(11,10,13) 109.4712 estimate D2E/DX2 !
! A24 A(12,10,13) 109.4712 estimate D2E/DX2 !
! D1 D(6,1,2,3) 0.3978 estimate D2E/DX2 !
! D2 D(6,1,2,7) -179.4771 estimate D2E/DX2 !
! D3 D(15,1,2,3) -179.6022 estimate D2E/DX2 !
! D4 D(15,1,2,7) 0.5229 estimate D2E/DX2 !
! D5 D(2,1,6,5) 0.05 estimate D2E/DX2 !
! D6 D(2,1,6,9) -179.95 estimate D2E/DX2 !
! D7 D(15,1,6,5) -179.95 estimate D2E/DX2 !
! D8 D(15,1,6,9) 0.05 estimate D2E/DX2 !
! D9 D(1,2,3,4) -0.2689 estimate D2E/DX2 !
! D10 D(1,2,3,14) 179.7311 estimate D2E/DX2 !
! D11 D(7,2,3,4) 179.6076 estimate D2E/DX2 !
! D12 D(7,2,3,14) -0.3924 estimate D2E/DX2 !
! D13 D(2,3,4,5) -0.2815 estimate D2E/DX2 !
! D14 D(2,3,4,8) 179.7556 estimate D2E/DX2 !
! D15 D(14,3,4,5) 179.7185 estimate D2E/DX2 !
! D16 D(14,3,4,8) -0.2444 estimate D2E/DX2 !
! D17 D(3,4,5,6) 0.7295 estimate D2E/DX2 !
! D18 D(3,4,5,10) -179.1051 estimate D2E/DX2 !
! D19 D(8,4,5,6) -179.3103 estimate D2E/DX2 !
! D20 D(8,4,5,10) 0.855 estimate D2E/DX2 !
! D21 D(4,5,6,1) -0.6433 estimate D2E/DX2 !
! D22 D(4,5,6,9) 179.3567 estimate D2E/DX2 !
! D23 D(10,5,6,1) 179.1881 estimate D2E/DX2 !
! D24 D(10,5,6,9) -0.8119 estimate D2E/DX2 !
! D25 D(4,5,10,11) -60.3834 estimate D2E/DX2 !
! D26 D(4,5,10,12) 59.6167 estimate D2E/DX2 !
! D27 D(4,5,10,13) 179.6166 estimate D2E/DX2 !
! D28 D(6,5,10,11) 119.7847 estimate D2E/DX2 !
! D29 D(6,5,10,12) -120.2153 estimate D2E/DX2 !
! D30 D(6,5,10,13) -0.2153 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 79 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Jun 27 17:06:03 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.637231 0.922925 -1.891864
2 6 0 -1.302231 1.691925 -2.996864
3 7 0 0.017769 1.625925 -3.366864
4 6 0 1.010769 0.894925 -2.759864
5 6 0 0.589769 0.136925 -1.618864
6 6 0 -0.692231 0.172925 -1.238864
7 8 0 -2.112231 2.381925 -3.601864
8 8 0 2.157769 0.935925 -3.216864
9 1 0 -0.992846 -0.406751 -0.391216
10 6 0 1.626090 -0.702923 -0.849258
11 1 0 2.051115 -1.433615 -1.505264
12 1 0 2.399661 -0.063088 -0.478988
13 1 0 1.147535 -1.195596 -0.028795
14 1 0 0.285737 2.167783 -4.163471
15 1 0 -2.582670 0.915202 -1.566155
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.387303 0.000000
3 N 2.325695 1.372463 0.000000
4 C 2.786774 2.457915 1.374358 0.000000
5 C 2.377363 2.810084 2.366392 1.433069 0.000000
6 C 1.371836 2.402088 2.672769 2.394772 1.337617
7 O 2.297478 1.224020 2.272369 3.559953 4.033995
8 O 4.019679 3.548455 2.253486 1.235370 2.377105
9 H 2.105995 3.359994 3.742672 3.364420 2.075421
10 C 3.792054 4.350009 3.787951 2.565571 1.540000
11 H 4.393932 4.820664 4.118353 2.842260 2.148263
12 H 4.389185 4.808719 4.106824 2.837112 2.148263
13 H 3.964099 4.811296 4.514427 3.442052 2.148263
14 H 3.226093 2.027081 1.000000 2.028781 3.269839
15 H 1.000000 2.071171 3.241907 3.786575 3.266934
6 7 8 9 10
6 C 0.000000
7 O 3.532683 0.000000
8 O 3.552063 4.524604 0.000000
9 H 1.070000 4.397499 4.439981 0.000000
10 C 2.508688 5.573883 2.928150 2.675134 0.000000
11 H 3.190280 6.023913 2.925008 3.400183 1.070000
12 H 3.192634 6.007297 2.924466 3.410998 1.070000
13 H 2.592654 6.015942 3.965821 2.309731 1.070000
14 H 3.672766 2.472147 2.432702 4.742669 4.584922
15 H 2.057147 2.552783 5.019664 2.378147 4.565734
11 12 13 14 15
11 H 0.000000
12 H 1.747303 0.000000
13 H 1.747303 1.747303 0.000000
14 H 4.811724 4.798007 5.399126 0.000000
15 H 5.195441 5.192553 4.553391 4.067280 0.000000
Stoichiometry C5H6N2O2
Framework group C1[X(C5H6N2O2)]
Deg. of freedom 39
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 -1.110229 -1.270577 -0.008164
2 6 0 -1.647556 0.008406 0.001560
3 7 0 -0.722879 1.022619 0.000287
4 6 0 0.645405 0.893642 -0.004282
5 6 0 1.123675 -0.457260 -0.001642
6 6 0 0.247353 -1.467810 -0.009983
7 8 0 -2.851691 0.227847 0.012863
8 8 0 1.348880 1.909140 -0.009442
9 1 0 0.620355 -2.470655 -0.018415
10 6 0 2.641313 -0.718235 0.014658
11 1 0 3.086986 -0.285616 -0.856615
12 1 0 3.069610 -0.277534 0.890583
13 1 0 2.821806 -1.772881 0.021331
14 1 0 -1.083351 1.955385 0.002970
15 1 0 -1.722301 -2.061358 -0.013941
---------------------------------------------------------------------
Rotational constants (GHZ): 3.1737371 1.4273913 0.9905548
Leave Link 202 at Mon Jun 27 17:06:06 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
There are 147 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 441.0129194072 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
Omega= 0.000000 0.000000 0.000000
Leave Link 301 at Mon Jun 27 17:06:09 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 147 RedAO= T NBF= 147
NBsUse= 147 1.00D-06 NBFU= 147
Leave Link 302 at Mon Jun 27 17:06:12 2005, MaxMem= 131072000 cpu: 0.3
(Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jun 27 17:06:15 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
Harris functional with IExCor= 205 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= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000.
Petite list used in FoFCou.
Harris En= -451.986652592266
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Leave Link 401 at Mon Jun 27 17:06:21 2005, MaxMem= 131072000 cpu: 3.4
(Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 60869787.
IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
LenX= 71850555
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -451.122509677893
DIIS: error= 5.39D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -451.122509677893 IErMin= 1 ErrMin= 5.39D-02
ErrMax= 5.39D-02 EMaxC= 1.00D-01 BMatC= 6.45D-01 BMatP= 6.45D-01
IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.439 Goal= None Shift= 0.000
GapD= 0.439 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.34D-03 MaxDP=1.27D-01 OVMax= 1.53D-01
Cycle 2 Pass 1 IDiag 1:
E= -451.421161904779 Delta-E= -0.298652226886 Rises=F Damp=F
DIIS: error= 1.78D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -451.421161904779 IErMin= 2 ErrMin= 1.78D-02
ErrMax= 1.78D-02 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 6.45D-01
IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01
Coeff-Com: 0.227D+00 0.773D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.186D+00 0.814D+00
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=2.78D-03 MaxDP=5.98D-02 DE=-2.99D-01 OVMax= 6.36D-02
Cycle 3 Pass 1 IDiag 1:
E= -451.487118761104 Delta-E= -0.065956856325 Rises=F Damp=F
DIIS: error= 1.03D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -451.487118761104 IErMin= 3 ErrMin= 1.03D-02
ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 1.07D-01
IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
Coeff-Com: -0.117D-01 0.267D+00 0.744D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.105D-01 0.240D+00 0.771D+00
Gap= 0.454 Goal= None Shift= 0.000
RMSDP=8.49D-04 MaxDP=2.47D-02 DE=-6.60D-02 OVMax= 3.49D-02
Cycle 4 Pass 1 IDiag 1:
E= -451.499915256007 Delta-E= -0.012796494903 Rises=F Damp=F
DIIS: error= 2.27D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -451.499915256007 IErMin= 4 ErrMin= 2.27D-03
ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.78D-02
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02
Coeff-Com: -0.128D-01 0.366D-01 0.263D+00 0.713D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.125D-01 0.358D-01 0.257D+00 0.720D+00
Gap= 0.455 Goal= None Shift= 0.000
RMSDP=2.66D-04 MaxDP=6.95D-03 DE=-1.28D-02 OVMax= 6.21D-03
Cycle 5 Pass 1 IDiag 1:
E= -451.501033690606 Delta-E= -0.001118434598 Rises=F Damp=F
DIIS: error= 7.51D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -451.501033690606 IErMin= 5 ErrMin= 7.51D-04
ErrMax= 7.51D-04 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 1.22D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03
Coeff-Com: 0.291D-02-0.225D-01-0.969D-01-0.136D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.289D-02-0.223D-01-0.962D-01-0.135D+00 0.125D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=1.23D-04 MaxDP=2.47D-03 DE=-1.12D-03 OVMax= 6.79D-03
Cycle 6 Pass 1 IDiag 1:
E= -451.501186087310 Delta-E= -0.000152396704 Rises=F Damp=F
DIIS: error= 2.17D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -451.501186087310 IErMin= 6 ErrMin= 2.17D-04
ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 8.57D-06 BMatP= 4.17D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
Coeff-Com: 0.176D-02-0.764D-02-0.415D-01-0.115D+00 0.189D+00 0.974D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.175D-02-0.762D-02-0.415D-01-0.115D+00 0.189D+00 0.974D+00
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=4.85D-05 MaxDP=1.10D-03 DE=-1.52D-04 OVMax= 2.84D-03
Cycle 7 Pass 1 IDiag 1:
E= -451.501208172778 Delta-E= -0.000022085469 Rises=F Damp=F
DIIS: error= 8.50D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -451.501208172778 IErMin= 7 ErrMin= 8.50D-05
ErrMax= 8.50D-05 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 8.57D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.355D-03 0.331D-02 0.155D-01 0.516D-02-0.190D+00 0.773D-01
Coeff-Com: 0.109D+01
Coeff: -0.355D-03 0.331D-02 0.155D-01 0.516D-02-0.190D+00 0.773D-01
Coeff: 0.109D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=2.17D-05 MaxDP=4.32D-04 DE=-2.21D-05 OVMax= 1.08D-03
Cycle 8 Pass 1 IDiag 1:
E= -451.501211668813 Delta-E= -0.000003496035 Rises=F Damp=F
DIIS: error= 3.25D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -451.501211668813 IErMin= 8 ErrMin= 3.25D-05
ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.37D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.318D-03 0.190D-02 0.103D-01 0.156D-01-0.640D-01-0.104D+00
Coeff-Com: 0.243D+00 0.898D+00
Coeff: -0.318D-03 0.190D-02 0.103D-01 0.156D-01-0.640D-01-0.104D+00
Coeff: 0.243D+00 0.898D+00
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.39D-04 DE=-3.50D-06 OVMax= 3.00D-04
Cycle 9 Pass 1 IDiag 1:
E= -451.501212007787 Delta-E= -0.000000338974 Rises=F Damp=F
DIIS: error= 1.74D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -451.501212007787 IErMin= 9 ErrMin= 1.74D-05
ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.86D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.396D-04-0.406D-03-0.161D-02-0.166D-02 0.216D-01-0.497D-02
Coeff-Com: -0.142D+00-0.207D-01 0.115D+01
Coeff: 0.396D-04-0.406D-03-0.161D-02-0.166D-02 0.216D-01-0.497D-02
Coeff: -0.142D+00-0.207D-01 0.115D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=2.64D-06 MaxDP=7.73D-05 DE=-3.39D-07 OVMax= 1.25D-04
Cycle 10 Pass 1 IDiag 1:
E= -451.501212068829 Delta-E= -0.000000061042 Rises=F Damp=F
DIIS: error= 5.55D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -451.501212068829 IErMin=10 ErrMin= 5.55D-06
ErrMax= 5.55D-06 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 2.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.425D-04-0.284D-03-0.133D-02-0.250D-02 0.807D-02 0.185D-01
Coeff-Com: -0.348D-01-0.145D+00 0.282D-01 0.113D+01
Coeff: 0.425D-04-0.284D-03-0.133D-02-0.250D-02 0.807D-02 0.185D-01
Coeff: -0.348D-01-0.145D+00 0.282D-01 0.113D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=2.33D-05 DE=-6.10D-08 OVMax= 3.40D-05
Cycle 11 Pass 1 IDiag 1:
E= -451.501212077556 Delta-E= -0.000000008727 Rises=F Damp=F
DIIS: error= 1.66D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -451.501212077556 IErMin=11 ErrMin= 1.66D-06
ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 3.64D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.329D-05-0.275D-05 0.390D-05-0.326D-03-0.180D-02 0.625D-02
Coeff-Com: 0.157D-01-0.328D-01-0.156D+00 0.218D+00 0.951D+00
Coeff: 0.329D-05-0.275D-05 0.390D-05-0.326D-03-0.180D-02 0.625D-02
Coeff: 0.157D-01-0.328D-01-0.156D+00 0.218D+00 0.951D+00
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=2.56D-07 MaxDP=9.36D-06 DE=-8.73D-09 OVMax= 1.35D-05
Cycle 12 Pass 1 IDiag 1:
E= -451.501212078441 Delta-E= -0.000000000885 Rises=F Damp=F
DIIS: error= 3.34D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -451.501212078441 IErMin=12 ErrMin= 3.34D-07
ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 4.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.333D-05 0.230D-04 0.118D-03 0.194D-03-0.923D-03-0.103D-02
Coeff-Com: 0.315D-02 0.865D-02-0.718D-03-0.107D+00 0.516D-01 0.105D+01
Coeff: -0.333D-05 0.230D-04 0.118D-03 0.194D-03-0.923D-03-0.103D-02
Coeff: 0.315D-02 0.865D-02-0.718D-03-0.107D+00 0.516D-01 0.105D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=1.03D-07 MaxDP=1.94D-06 DE=-8.85D-10 OVMax= 3.72D-06
Cycle 13 Pass 1 IDiag 1:
E= -451.501212078512 Delta-E= -0.000000000070 Rises=F Damp=F
DIIS: error= 1.15D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -451.501212078512 IErMin=13 ErrMin= 1.15D-07
ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 3.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.612D-06 0.249D-05 0.120D-04 0.503D-04 0.352D-04-0.504D-03
Coeff-Com: -0.109D-02 0.309D-02 0.155D-01-0.335D-01-0.626D-01 0.638D-01
Coeff-Com: 0.102D+01
Coeff: -0.612D-06 0.249D-05 0.120D-04 0.503D-04 0.352D-04-0.504D-03
Coeff: -0.109D-02 0.309D-02 0.155D-01-0.335D-01-0.626D-01 0.638D-01
Coeff: 0.102D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=2.99D-08 MaxDP=5.85D-07 DE=-7.05D-11 OVMax= 1.45D-06
Cycle 14 Pass 1 IDiag 1:
E= -451.501212078521 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 5.79D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -451.501212078521 IErMin=14 ErrMin= 5.79D-08
ErrMax= 5.79D-08 EMaxC= 1.00D-01 BMatC= 6.00D-13 BMatP= 2.94D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.564D-06-0.372D-05-0.200D-04-0.335D-04 0.132D-03 0.255D-03
Coeff-Com: -0.491D-03-0.175D-02-0.710D-04 0.155D-01 0.426D-02-0.190D+00
Coeff-Com: 0.498D-02 0.117D+01
Coeff: 0.564D-06-0.372D-05-0.200D-04-0.335D-04 0.132D-03 0.255D-03
Coeff: -0.491D-03-0.175D-02-0.710D-04 0.155D-01 0.426D-02-0.190D+00
Coeff: 0.498D-02 0.117D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=1.57D-08 MaxDP=2.71D-07 DE=-8.75D-12 OVMax= 8.02D-07
Cycle 15 Pass 1 IDiag 1:
E= -451.501212078522 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.05D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -451.501212078522 IErMin=15 ErrMin= 2.05D-08
ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 5.19D-14 BMatP= 6.00D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.139D-07 0.256D-06 0.137D-05-0.912D-06-0.274D-04 0.447D-04
Coeff-Com: 0.189D-03-0.151D-03-0.171D-02 0.915D-03 0.112D-01 0.112D-01
Coeff-Com: -0.101D+00-0.211D+00 0.129D+01
Coeff: -0.139D-07 0.256D-06 0.137D-05-0.912D-06-0.274D-04 0.447D-04
Coeff: 0.189D-03-0.151D-03-0.171D-02 0.915D-03 0.112D-01 0.112D-01
Coeff: -0.101D+00-0.211D+00 0.129D+01
Gap= 0.457 Goal= None Shift= 0.000
RMSDP=5.27D-09 MaxDP=1.29D-07 DE=-1.14D-12 OVMax= 3.19D-07
SCF Done: E(RHF) = -451.501212079 A.U. after 15 cycles
Convg = 0.5267D-08 -V/T = 2.0022
S**2 = 0.0000
KE= 4.504876933867D+02 PE=-1.940473211269D+03 EE= 5.974713863964D+02
Leave Link 502 at Mon Jun 27 17:06:51 2005, MaxMem= 131072000 cpu: 26.8
(Enter /export/home/ak2328/gdvd01+/gdv/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
BldTbl: Degeneracy threshold= 1.00D-02
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.54410 -20.53893 -15.64606 -15.62902 -11.41861
Alpha occ. eigenvalues -- -11.37304 -11.32732 -11.25589 -11.23451 -1.42818
Alpha occ. eigenvalues -- -1.38305 -1.30577 -1.24715 -1.10733 -0.96715
Alpha occ. eigenvalues -- -0.92364 -0.90031 -0.77668 -0.77084 -0.71723
Alpha occ. eigenvalues -- -0.67001 -0.66519 -0.63038 -0.60804 -0.59370
Alpha occ. eigenvalues -- -0.55976 -0.55590 -0.55115 -0.50997 -0.47036
Alpha occ. eigenvalues -- -0.43752 -0.42301 -0.35159
Alpha virt. eigenvalues -- 0.10567 0.17844 0.19618 0.23804 0.25584
Alpha virt. eigenvalues -- 0.28028 0.30163 0.32238 0.35991 0.37942
Alpha virt. eigenvalues -- 0.39471 0.42643 0.43989 0.47769 0.51690
Alpha virt. eigenvalues -- 0.52937 0.56602 0.65720 0.68264 0.72000
Alpha virt. eigenvalues -- 0.73806 0.74490 0.77322 0.78556 0.81612
Alpha virt. eigenvalues -- 0.84470 0.85844 0.88557 0.92103 0.94448
Alpha virt. eigenvalues -- 0.95353 0.96998 0.98931 1.01941 1.04626
Alpha virt. eigenvalues -- 1.06735 1.10020 1.10520 1.11248 1.16785
Alpha virt. eigenvalues -- 1.16834 1.17995 1.20083 1.24195 1.27484
Alpha virt. eigenvalues -- 1.28649 1.31492 1.34568 1.35226 1.37862
Alpha virt. eigenvalues -- 1.40479 1.43299 1.45107 1.50860 1.58027
Alpha virt. eigenvalues -- 1.58520 1.64535 1.65438 1.66643 1.69196
Alpha virt. eigenvalues -- 1.70419 1.70509 1.80848 1.82726 1.87599
Alpha virt. eigenvalues -- 2.03328 2.07321 2.08303 2.09148 2.10593
Alpha virt. eigenvalues -- 2.11561 2.14004 2.15189 2.18649 2.21693
Alpha virt. eigenvalues -- 2.28679 2.28888 2.31918 2.34327 2.39316
Alpha virt. eigenvalues -- 2.45714 2.50008 2.51065 2.53753 2.59498
Alpha virt. eigenvalues -- 2.63803 2.65546 2.66549 2.67666 2.71477
Alpha virt. eigenvalues -- 2.75342 2.89618 2.92630 2.98135 3.00230
Alpha virt. eigenvalues -- 3.00641 3.01274 3.13711 3.16828 3.20381
Alpha virt. eigenvalues -- 3.32043 3.35703 3.39416 3.61049 3.82497
Alpha virt. eigenvalues -- 4.34827 4.38319 4.42998 4.56571 4.59411
Alpha virt. eigenvalues -- 4.72696 4.84811 5.01587 5.10559
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 7.314333 0.280976 -0.115130 -0.007877 -0.042785 0.238796
2 C 0.280976 3.803303 0.278963 -0.014361 -0.000857 -0.036210
3 N -0.115130 0.278963 7.502710 0.238690 -0.114286 -0.003875
4 C -0.007877 -0.014361 0.238690 4.032012 0.370389 -0.046519
5 C -0.042785 -0.000857 -0.114286 0.370389 5.272789 0.622480
6 C 0.238796 -0.036210 -0.003875 -0.046519 0.622480 4.758488
7 O -0.088047 0.658745 -0.091294 0.000476 0.000014 0.001542
8 O -0.000058 0.000826 -0.098355 0.632463 -0.091132 0.003234
9 H -0.035887 0.001328 -0.000397 0.002032 -0.023628 0.386751
10 C 0.002761 0.000104 0.003130 -0.033007 0.327693 -0.042097
11 H -0.000039 -0.000003 -0.000025 -0.003734 -0.036988 0.000285
12 H -0.000036 -0.000003 -0.000027 -0.003860 -0.036914 0.000329
13 H 0.000190 -0.000020 -0.000004 0.004431 -0.047753 -0.003785
14 H 0.003346 -0.011874 0.301689 -0.010224 0.005785 -0.000840
15 H 0.319443 -0.008052 0.003414 -0.000207 0.001837 -0.020052
7 8 9 10 11 12
1 N -0.088047 -0.000058 -0.035887 0.002761 -0.000039 -0.000036
2 C 0.658745 0.000826 0.001328 0.000104 -0.000003 -0.000003
3 N -0.091294 -0.098355 -0.000397 0.003130 -0.000025 -0.000027
4 C 0.000476 0.632463 0.002032 -0.033007 -0.003734 -0.003860
5 C 0.000014 -0.091132 -0.023628 0.327693 -0.036988 -0.036914
6 C 0.001542 0.003234 0.386751 -0.042097 0.000285 0.000329
7 O 8.135963 -0.000020 -0.000048 0.000001 0.000000 0.000000
8 O -0.000020 8.163817 -0.000047 0.004777 0.001646 0.001644
9 H -0.000048 -0.000047 0.426051 -0.001968 0.000079 0.000069
10 C 0.000001 0.004777 -0.001968 5.010603 0.394943 0.395368
11 H 0.000000 0.001646 0.000079 0.394943 0.498549 -0.026275
12 H 0.000000 0.001644 0.000069 0.395368 -0.026275 0.498125
13 H 0.000000 0.000213 0.002293 0.397581 -0.026286 -0.026316
14 H 0.002948 0.005328 0.000013 -0.000070 0.000000 0.000000
15 H 0.003395 0.000003 -0.002031 -0.000074 0.000002 0.000002
13 14 15
1 N 0.000190 0.003346 0.319443
2 C -0.000020 -0.011874 -0.008052
3 N -0.000004 0.301689 0.003414
4 C 0.004431 -0.010224 -0.000207
5 C -0.047753 0.005785 0.001837
6 C -0.003785 -0.000840 -0.020052
7 O 0.000000 0.002948 0.003395
8 O 0.000213 0.005328 0.000003
9 H 0.002293 0.000013 -0.002031
10 C 0.397581 -0.000070 -0.000074
11 H -0.026286 0.000000 0.000002
12 H -0.026316 0.000000 0.000002
13 H 0.538161 0.000001 -0.000004
14 H 0.000001 0.270726 -0.000044
15 H -0.000004 -0.000044 0.276322
Mulliken atomic charges:
1
1 N -0.869988
2 C 1.047135
3 N -0.905204
4 C 0.839296
5 C -0.206642
6 C 0.141474
7 O -0.623674
8 O -0.624340
9 H 0.245391
10 C -0.459747
11 H 0.197846
12 H 0.197894
13 H 0.161298
14 H 0.433215
15 H 0.426047
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.443941
2 C 1.047135
3 N -0.471989
4 C 0.839296
5 C -0.206642
6 C 0.386865
7 O -0.623674
8 O -0.624340
9 H 0.000000
10 C 0.097291
11 H 0.000000
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of Mulliken charges= 0.00000
Entering OneElI...
OneElI was handed 131036850 working-precision words.
Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F
PRISM was handed 130945635 working-precision words and 1110 shell-pairs
Electronic moments (au):
-66.00000000 0.40423289 -1.96088766 -0.00861184
-733.08631555 -348.20956465 -44.20613246 -2.73169071
0.11761239 0.07940129 115.94515315 -95.49769577
-0.46408480 -291.68236393 115.63876394 -11.07878378
-34.73401405 8.46341258 3.68571746 4.31901781
-17710.84846237 -4160.35700995 -156.76811956 1659.16465130
0.23277768 -790.77554025 1.27909724 -3.03648540
0.20151342 -2441.63617600 -607.93794234 -225.88243188
8.17614279 0.67109905 27.73612542
Electronic spatial extent (au): <R**2>= 1125.5020
Nuclear moments (au):
66.00000000 0.00000000 0.00000000 0.00000000
685.38237535 313.33131742 5.47250099 0.00000000
0.00000000 0.00000000 -64.09227797 63.57100801
0.52500861 255.53925976 -138.55329737 10.76669290
31.72566742 -2.91780494 -3.78530753 -4.29313209
14898.46276702 3131.51113811 14.88874467 -1611.26036656
2.09514878 748.20897416 0.49084287 2.90566574
-0.21056420 1863.42287356 184.81049863 1.66774716
-7.76738272 -0.11892142 -16.90683234
Total moments (au):
0.00000000 0.40423289 -1.96088766 -0.00861184
-47.70394020 -34.87824723 -38.73363147 -2.73169071
0.11761239 0.07940129 51.85287517 -31.92668776
0.06092380 -36.14310417 -22.91453343 -0.31209088
-3.00834664 5.54560763 -0.09959006 0.02588572
-2812.38569536 -1028.84587183 -141.87937489 47.90428474
2.32792646 -42.56656609 1.76994010 -0.13081967
-0.00905078 -578.21330244 -423.12744372 -224.21468472
0.40876007 0.55217763 10.82929308
Traceless Quadrup. (au):
-7.26533390 5.56035907 1.70497483 -2.73169071
0.11761239 0.07940129
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.0275 Y= -4.9841 Z= -0.0219 Tot= 5.0889
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -64.1634 YY= -46.9124 ZZ= -52.0981
XY= -3.6742 XZ= 0.1582 YZ= 0.1068
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.7721 YY= 7.4789 ZZ= 2.2932
XY= -3.6742 XZ= 0.1582 YZ= 0.1068
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 36.9069 YYY= -22.7242 ZZZ= 0.0434 XYY= -25.7253
XXY= -16.3097 XXZ= -0.2221 XZZ= -2.1412 YZZ= 3.9471
YYZ= -0.0709 XYZ= 0.0184
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1059.2792 YYYY= -387.5127 ZZZZ= -53.4386 XXXY= 18.0430
XXXZ= 0.8768 YYYX= -16.0326 YYYZ= 0.6666 ZZZX= -0.0493
ZZZY= -0.0034 XXYY= -217.7828 XXZZ= -159.3701 YYZZ= -84.4500
XXYZ= 0.1540 YYXZ= 0.2080 ZZXY= 4.0788
N-N= 4.410129194072D+02 E-N=-1.940473211231D+03 KE= 4.504876933867D+02
Entering OneElI...
OneElI was handed 130993110 working-precision words.
Calculate electrostatic properties
NBasis = 147 MinDer = 0 MaxDer = 0
NGrid = 15 NMatD = 1
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F
PRISM was handed 130905694 working-precision words and 1069 shell-pairs
--------------------------------------------------------
Center ---- EFG at Nuclei ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.453238 -0.485024 0.938262
2 Atom 0.354538 0.085820 -0.440358
3 Atom -0.407662 -0.419065 0.826727
4 Atom 0.092862 0.436359 -0.529221
5 Atom 0.074007 0.047381 -0.121387
6 Atom 0.021430 0.337394 -0.358824
7 Atom -1.029129 1.458466 -0.429337
8 Atom 0.840775 -0.120388 -0.720387
9 Atom 0.094590 -0.273427 0.178836
10 Atom -0.127322 0.043773 0.083549
11 Atom 0.074031 0.092547 -0.166578
12 Atom 0.080874 0.089389 -0.170263
13 Atom 0.147700 -0.328218 0.180518
14 Atom 0.097724 -0.339430 0.241706
15 Atom -0.049625 -0.198712 0.248337
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.049214 0.002054 -0.010453
2 Atom -0.030046 -0.005853 0.003031
3 Atom -0.072292 0.003527 -0.002105
4 Atom 0.015153 -0.001673 -0.003539
5 Atom 0.031845 0.000402 0.000878
6 Atom 0.110268 0.001295 0.006012
7 Atom 0.492853 0.012490 0.004642
8 Atom -1.293728 0.001434 0.002166
9 Atom 0.152940 0.001034 -0.003598
10 Atom 0.061842 -0.003021 0.000552
11 Atom -0.082809 0.173685 0.168845
12 Atom -0.080833 -0.167920 -0.172969
13 Atom 0.081544 -0.000791 0.003122
14 Atom 0.201941 0.000778 -0.001624
15 Atom -0.286659 -0.002022 -0.003259
--------------------------------------------------------
---------------------------------------------------------------------------------
Nuclear Quadrupole in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.5209 -20.090 -7.169 -6.701 -0.5883 0.8086 0.0066
1 N(14) Bbb -0.4174 -16.099 -5.745 -5.370 0.8087 0.5883 0.0033
Bcc 0.9383 36.190 12.913 12.072 0.0012 -0.0073 1.0000
Baa -0.4404 -59.100 -21.088 -19.714 0.0072 -0.0054 1.0000
2 C(13) Bbb 0.0825 11.072 3.951 3.693 0.1099 0.9939 0.0045
Bcc 0.3579 48.027 17.137 16.020 0.9939 -0.1098 -0.0077
Baa -0.4859 -18.739 -6.687 -6.251 0.6788 0.7344 -0.0006
3 N(14) Bbb -0.3409 -13.146 -4.691 -4.385 0.7344 -0.6788 -0.0034
Bcc 0.8267 31.886 11.378 10.636 0.0030 -0.0019 1.0000
Baa -0.5292 -71.019 -25.341 -23.689 0.0026 0.0036 1.0000
4 C(13) Bbb 0.0922 12.372 4.415 4.127 0.9990 -0.0440 -0.0024
Bcc 0.4370 58.647 20.927 19.562 0.0440 0.9990 -0.0037
Baa -0.1214 -16.290 -5.813 -5.434 -0.0012 -0.0050 1.0000
5 C(13) Bbb 0.0262 3.513 1.254 1.172 -0.5542 0.8324 0.0034
Bcc 0.0952 12.777 4.559 4.262 0.8324 0.5542 0.0038
Baa -0.3589 -48.158 -17.184 -16.064 -0.0009 -0.0085 1.0000
6 C(13) Bbb -0.0132 -1.777 -0.634 -0.593 0.9539 -0.3000 -0.0016
Bcc 0.3721 49.935 17.818 16.657 0.3000 0.9539 0.0084
Baa -1.1234 81.289 29.006 27.115 0.9821 -0.1875 -0.0164
7 O(17) Bbb -0.4292 31.055 11.081 10.359 0.0155 -0.0065 0.9999
Bcc 1.5526 -112.343 -40.087 -37.474 0.1875 0.9823 0.0035
Baa -1.0199 73.802 26.334 24.618 0.5708 0.8210 -0.0087
8 O(17) Bbb -0.7204 52.125 18.600 17.387 0.0050 0.0071 1.0000
Bcc 1.7403 -125.927 -44.934 -42.005 0.8210 -0.5709 0.0000
Baa -0.3287 -175.387 -62.582 -58.503 -0.3398 0.9405 0.0074
9 H(1) Bbb 0.1498 79.952 28.529 26.669 0.9405 0.3397 0.0086
Bcc 0.1789 95.434 34.053 31.834 -0.0056 -0.0099 0.9999
Baa -0.1474 -19.776 -7.057 -6.597 0.9514 -0.3078 0.0132
10 C(13) Bbb 0.0638 8.558 3.054 2.855 0.3075 0.9513 0.0204
Bcc 0.0836 11.218 4.003 3.742 -0.0188 -0.0154 0.9997
Baa -0.3394 -181.079 -64.614 -60.402 -0.4219 -0.3991 0.8140
11 H(1) Bbb 0.1631 87.049 31.061 29.036 0.8917 -0.3447 0.2932
Bcc 0.1762 94.030 33.552 31.365 0.1636 0.8496 0.5014
Baa -0.3393 -181.057 -64.606 -60.394 0.4054 0.4067 0.8187
12 H(1) Bbb 0.1630 86.974 31.034 29.011 0.8967 -0.3508 -0.2698
Bcc 0.1763 94.083 33.571 31.383 0.1775 0.8435 -0.5069
Baa -0.3418 -182.380 -65.078 -60.835 -0.1643 0.9864 -0.0061
13 H(1) Bbb 0.1613 86.052 30.705 28.704 0.9863 0.1644 0.0139
Bcc 0.1805 96.328 34.372 32.132 -0.0147 0.0038 0.9999
Baa -0.4184 -223.261 -79.665 -74.472 -0.3643 0.9313 0.0027
14 H(1) Bbb 0.1767 94.295 33.647 31.453 0.9313 0.3643 -0.0020
Bcc 0.2417 128.966 46.018 43.018 0.0029 -0.0018 1.0000
Baa -0.4204 -224.296 -80.035 -74.817 0.6117 0.7911 0.0057
15 H(1) Bbb 0.1720 91.783 32.750 30.616 0.7911 -0.6117 -0.0052
Bcc 0.2484 132.513 47.284 44.202 0.0006 -0.0077 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Jun 27 17:06:54 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l602.exe)
Merz-Kollman atomic radii used.
Atom Element Radius
1 7 1.50
2 6 1.50
3 7 1.50
4 6 1.50
5 6 1.50
6 6 1.50
7 8 1.40
8 8 1.40
9 1 1.20
10 6 1.50
11 1 1.20
12 1 1.20
13 1 1.20
14 1 1.20
15 1 1.20
Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -1.110229 -1.270577 -0.008164
Atomic Center 2 is at -1.647556 0.008406 0.001560
Atomic Center 3 is at -0.722879 1.022619 0.000287
Atomic Center 4 is at 0.645405 0.893642 -0.004282
Atomic Center 5 is at 1.123675 -0.457260 -0.001642
Atomic Center 6 is at 0.247353 -1.467810 -0.009983
Atomic Center 7 is at -2.851691 0.227847 0.012863
Atomic Center 8 is at 1.348880 1.909140 -0.009442
Atomic Center 9 is at 0.620355 -2.470655 -0.018415
Atomic Center 10 is at 2.641313 -0.718235 0.014658
Atomic Center 11 is at 3.086986 -0.285616 -0.856615
Atomic Center 12 is at 3.069610 -0.277534 0.890583
Atomic Center 13 is at 2.821806 -1.772881 0.021331
Atomic Center 14 is at -1.083351 1.955385 0.002970
Atomic Center 15 is at -1.722301 -2.061358 -0.013941
ESP Fit Center 16 is at -1.110229 -1.270577 2.091836
ESP Fit Center 17 is at -0.585229 -0.361250 1.810489
ESP Fit Center 18 is at -2.160229 -1.270577 1.810489
ESP Fit Center 19 is at -1.635229 -2.179903 1.810489
ESP Fit Center 20 is at -0.585229 -2.179903 1.810489
ESP Fit Center 21 is at -0.585229 -0.361250 -1.826818
ESP Fit Center 22 is at -2.160229 -1.270577 -1.826818
ESP Fit Center 23 is at -1.635229 -2.179903 -1.826818
ESP Fit Center 24 is at -0.585229 -2.179903 -1.826818
ESP Fit Center 25 is at -1.110229 -1.270577 -2.108164
ESP Fit Center 26 is at -1.647556 0.008406 2.101560
ESP Fit Center 27 is at -2.172556 0.917733 1.820214
ESP Fit Center 28 is at -2.172556 -0.900920 1.820214
ESP Fit Center 29 is at -2.172556 0.917733 -1.817093
ESP Fit Center 30 is at -2.172556 -0.900920 -1.817093
ESP Fit Center 31 is at -1.647556 0.008406 -2.098440
ESP Fit Center 32 is at -0.722879 1.022619 2.100287
ESP Fit Center 33 is at -0.197879 1.931946 1.818940
ESP Fit Center 34 is at -1.247879 1.931946 1.818940
ESP Fit Center 35 is at -0.197879 0.113293 1.818940
ESP Fit Center 36 is at -0.197879 1.931946 -1.818367
ESP Fit Center 37 is at -1.247879 1.931946 -1.818367
ESP Fit Center 38 is at -0.197879 0.113293 -1.818367
ESP Fit Center 39 is at -0.722879 1.022619 -2.099713
ESP Fit Center 40 is at 0.645405 0.893642 2.095718
ESP Fit Center 41 is at 1.695405 0.893642 1.814372
ESP Fit Center 42 is at 0.120405 1.802969 1.814372
ESP Fit Center 43 is at 0.120405 -0.015685 1.814372
ESP Fit Center 44 is at 1.695405 0.893642 -1.822935
ESP Fit Center 45 is at 0.120405 1.802969 -1.822935
ESP Fit Center 46 is at 0.120405 -0.015685 -1.822935
ESP Fit Center 47 is at 0.645405 0.893642 -2.104282
ESP Fit Center 48 is at 1.123675 -0.457260 2.098358
ESP Fit Center 49 is at 1.648675 0.452066 1.817011
ESP Fit Center 50 is at 1.648675 -1.366587 1.817011
ESP Fit Center 51 is at 1.648675 0.452066 -1.820296
ESP Fit Center 52 is at 1.648675 -1.366587 -1.820296
ESP Fit Center 53 is at 1.123675 -0.457260 -2.101642
ESP Fit Center 54 is at 0.247353 -1.467810 2.090017
ESP Fit Center 55 is at -0.277647 -0.558483 1.808670
ESP Fit Center 56 is at -0.277647 -2.377137 1.808670
ESP Fit Center 57 is at 0.772353 -2.377137 1.808670
ESP Fit Center 58 is at -0.277647 -0.558483 -1.828636
ESP Fit Center 59 is at -0.277647 -2.377137 -1.828636
ESP Fit Center 60 is at 0.772353 -2.377137 -1.828636
ESP Fit Center 61 is at 0.247353 -1.467810 -2.109983
ESP Fit Center 62 is at -2.851691 0.227847 1.972863
ESP Fit Center 63 is at -2.361691 1.076552 1.710273
ESP Fit Center 64 is at -3.341691 1.076552 1.710273
ESP Fit Center 65 is at -3.831691 0.227847 1.710273
ESP Fit Center 66 is at -3.341691 -0.620857 1.710273
ESP Fit Center 67 is at -3.376220 1.842180 0.992863
ESP Fit Center 68 is at -4.224925 1.225560 0.992863
ESP Fit Center 69 is at -4.549101 0.227847 0.992863
ESP Fit Center 70 is at -4.224925 -0.769865 0.992863
ESP Fit Center 71 is at -3.376220 -1.386485 0.992863
ESP Fit Center 72 is at -2.851691 2.187847 0.012863
ESP Fit Center 73 is at -3.831691 1.925257 0.012863
ESP Fit Center 74 is at -4.549101 1.207847 0.012863
ESP Fit Center 75 is at -4.811691 0.227847 0.012863
ESP Fit Center 76 is at -4.549101 -0.752153 0.012863
ESP Fit Center 77 is at -3.831691 -1.469562 0.012863
ESP Fit Center 78 is at -3.376220 1.842180 -0.967137
ESP Fit Center 79 is at -4.224925 1.225560 -0.967137
ESP Fit Center 80 is at -4.549101 0.227847 -0.967137
ESP Fit Center 81 is at -4.224925 -0.769865 -0.967137
ESP Fit Center 82 is at -3.376220 -1.386485 -0.967137
ESP Fit Center 83 is at -2.361691 1.076552 -1.684547
ESP Fit Center 84 is at -3.341691 1.076552 -1.684547
ESP Fit Center 85 is at -3.831691 0.227847 -1.684547
ESP Fit Center 86 is at -3.341691 -0.620857 -1.684547
ESP Fit Center 87 is at -2.851691 0.227847 -1.947137
ESP Fit Center 88 is at 1.348880 1.909140 1.950558
ESP Fit Center 89 is at 2.328880 1.909140 1.687967
ESP Fit Center 90 is at 1.838880 2.757845 1.687967
ESP Fit Center 91 is at 0.858880 2.757845 1.687967
ESP Fit Center 92 is at 3.046290 1.909140 0.970558
ESP Fit Center 93 is at 2.722113 2.906852 0.970558
ESP Fit Center 94 is at 1.873408 3.523473 0.970558
ESP Fit Center 95 is at 0.824352 3.523473 0.970558
ESP Fit Center 96 is at -0.024353 2.906852 0.970558
ESP Fit Center 97 is at 3.308880 1.909140 -0.009442
ESP Fit Center 98 is at 3.046290 2.889140 -0.009442
ESP Fit Center 99 is at 2.328880 3.606550 -0.009442
ESP Fit Center 100 is at 1.348880 3.869140 -0.009442
ESP Fit Center 101 is at 0.368880 3.606550 -0.009442
ESP Fit Center 102 is at 3.046290 1.909140 -0.989442
ESP Fit Center 103 is at 2.722113 2.906852 -0.989442
ESP Fit Center 104 is at 1.873408 3.523473 -0.989442
ESP Fit Center 105 is at 0.824352 3.523473 -0.989442
ESP Fit Center 106 is at -0.024353 2.906852 -0.989442
ESP Fit Center 107 is at 2.328880 1.909140 -1.706852
ESP Fit Center 108 is at 1.838880 2.757845 -1.706852
ESP Fit Center 109 is at 0.858880 2.757845 -1.706852
ESP Fit Center 110 is at 1.348880 1.909140 -1.969442
ESP Fit Center 111 is at 1.607834 -2.470655 1.340733
ESP Fit Center 112 is at -0.178533 -3.051081 1.340733
ESP Fit Center 113 is at 0.925503 -3.409804 1.340733
ESP Fit Center 114 is at -0.178533 -3.854369 0.500733
ESP Fit Center 115 is at 0.897805 -4.044156 0.500733
ESP Fit Center 116 is at 1.844321 -3.497685 0.500733
ESP Fit Center 117 is at -0.178533 -3.854369 -0.537564
ESP Fit Center 118 is at 0.897805 -4.044156 -0.537564
ESP Fit Center 119 is at 1.844321 -3.497685 -0.537564
ESP Fit Center 120 is at 1.607834 -2.470655 -1.377564
ESP Fit Center 121 is at -0.178533 -3.051081 -1.377564
ESP Fit Center 122 is at 0.925503 -3.409804 -1.377564
ESP Fit Center 123 is at 2.116313 -1.627561 1.833311
ESP Fit Center 124 is at 4.171262 -1.701473 1.064658
ESP Fit Center 125 is at 4.741313 -0.718235 0.014658
ESP Fit Center 126 is at 4.500771 0.257684 0.014658
ESP Fit Center 127 is at 3.834249 1.010031 0.014658
ESP Fit Center 128 is at 4.500771 -1.694153 0.014658
ESP Fit Center 129 is at 4.171262 -1.701473 -1.035342
ESP Fit Center 130 is at 2.116313 -1.627561 -1.803996
ESP Fit Center 131 is at 4.684761 -0.285616 -0.337467
ESP Fit Center 132 is at 4.310953 0.741414 -0.337467
ESP Fit Center 133 is at 3.364437 1.287885 -0.337467
ESP Fit Center 134 is at 4.684761 -0.285616 -1.375764
ESP Fit Center 135 is at 4.310953 0.741414 -1.375764
ESP Fit Center 136 is at 3.364437 1.287885 -1.375764
ESP Fit Center 137 is at 4.310953 -1.312646 -1.375764
ESP Fit Center 138 is at 4.074465 -0.285616 -2.215764
ESP Fit Center 139 is at 3.392134 0.653533 -2.215764
ESP Fit Center 140 is at 2.288099 0.294810 -2.215764
ESP Fit Center 141 is at 2.288099 -0.866042 -2.215764
ESP Fit Center 142 is at 3.392134 -1.224765 -2.215764
ESP Fit Center 143 is at 3.086986 -0.285616 -2.536615
ESP Fit Center 144 is at 3.069610 -0.277534 2.570583
ESP Fit Center 145 is at 4.057090 -0.277534 2.249731
ESP Fit Center 146 is at 3.374758 0.661614 2.249731
ESP Fit Center 147 is at 2.270723 0.302892 2.249731
ESP Fit Center 148 is at 2.270723 -0.857960 2.249731
ESP Fit Center 149 is at 3.374758 -1.216683 2.249731
ESP Fit Center 150 is at 4.667385 -0.277534 1.409731
ESP Fit Center 151 is at 4.293577 0.749496 1.409731
ESP Fit Center 152 is at 3.347061 1.295967 1.409731
ESP Fit Center 153 is at 4.293577 -1.304564 1.409731
ESP Fit Center 154 is at 4.667385 -0.277534 0.371434
ESP Fit Center 155 is at 4.293577 0.749496 0.371434
ESP Fit Center 156 is at 3.347061 1.295967 0.371434
ESP Fit Center 157 is at 2.022918 -2.353306 1.380480
ESP Fit Center 158 is at 3.126954 -2.712029 1.380480
ESP Fit Center 159 is at 4.419581 -1.772881 0.540480
ESP Fit Center 160 is at 3.099257 -3.346382 0.540480
ESP Fit Center 161 is at 4.045773 -2.799911 0.540480
ESP Fit Center 162 is at 4.419581 -1.772881 -0.497818
ESP Fit Center 163 is at 3.099257 -3.346382 -0.497818
ESP Fit Center 164 is at 4.045773 -2.799911 -0.497818
ESP Fit Center 165 is at 2.022918 -2.353306 -1.337818
ESP Fit Center 166 is at 3.126954 -2.712029 -1.337818
ESP Fit Center 167 is at -0.778203 2.894534 1.362119
ESP Fit Center 168 is at -1.882239 2.535811 1.362119
ESP Fit Center 169 is at -0.805900 3.528887 0.522119
ESP Fit Center 170 is at -1.882239 3.339099 0.522119
ESP Fit Center 171 is at -2.584768 2.501857 0.522119
ESP Fit Center 172 is at -0.805900 3.528887 -0.516178
ESP Fit Center 173 is at -1.882239 3.339099 -0.516178
ESP Fit Center 174 is at -2.584768 2.501857 -0.516178
ESP Fit Center 175 is at -0.778203 2.894534 -1.356178
ESP Fit Center 176 is at -1.882239 2.535811 -1.356178
ESP Fit Center 177 is at -2.521189 -2.641783 1.345208
ESP Fit Center 178 is at -1.417153 -3.000506 1.345208
ESP Fit Center 179 is at -3.223719 -2.607829 0.505208
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ESP Fit Center 527 is at 4.888757 -1.800547 -1.018588
ESP Fit Center 528 is at 2.124691 -1.613051 -2.479817
ESP Fit Center 529 is at 5.246986 -0.285616 -0.856615
ESP Fit Center 530 is at 4.999571 0.718186 -0.856615
ESP Fit Center 531 is at 4.314006 1.492029 -0.856615
ESP Fit Center 532 is at 4.957601 -0.285616 -1.936615
ESP Fit Center 533 is at 4.660648 0.725715 -1.936615
ESP Fit Center 534 is at 3.864068 1.415955 -1.936615
ESP Fit Center 535 is at 4.660648 -1.296947 -1.936615
ESP Fit Center 536 is at 4.166986 -0.285616 -2.727230
ESP Fit Center 537 is at 3.626986 0.649691 -2.727230
ESP Fit Center 538 is at 2.546986 0.649691 -2.727230
ESP Fit Center 539 is at 2.006986 -0.285616 -2.727230
ESP Fit Center 540 is at 2.546986 -1.220923 -2.727230
ESP Fit Center 541 is at 3.626986 -1.220923 -2.727230
ESP Fit Center 542 is at 3.086986 -0.285616 -3.016615
ESP Fit Center 543 is at 3.069610 -0.277534 3.050583
ESP Fit Center 544 is at 4.149610 -0.277534 2.761197
ESP Fit Center 545 is at 3.609610 0.657773 2.761197
ESP Fit Center 546 is at 2.529610 0.657773 2.761197
ESP Fit Center 547 is at 1.989610 -0.277534 2.761197
ESP Fit Center 548 is at 2.529610 -1.212841 2.761197
ESP Fit Center 549 is at 3.609610 -1.212841 2.761197
ESP Fit Center 550 is at 4.940225 -0.277534 1.970583
ESP Fit Center 551 is at 4.643272 0.733797 1.970583
ESP Fit Center 552 is at 3.846692 1.424037 1.970583
ESP Fit Center 553 is at 4.643272 -1.288865 1.970583
ESP Fit Center 554 is at 5.229610 -0.277534 0.890583
ESP Fit Center 555 is at 4.982195 0.726268 0.890583
ESP Fit Center 556 is at 4.296630 1.500111 0.890583
ESP Fit Center 557 is at 2.281806 -2.708188 1.891946
ESP Fit Center 558 is at 3.361806 -2.708188 1.891946
ESP Fit Center 559 is at 2.555590 -3.624455 1.101331
ESP Fit Center 560 is at 3.598887 -3.474452 1.101331
ESP Fit Center 561 is at 4.395467 -2.784211 1.101331
ESP Fit Center 562 is at 3.082165 -3.917132 0.021331
ESP Fit Center 563 is at 4.048826 -3.550526 0.021331
ESP Fit Center 564 is at 4.734391 -2.776683 0.021331
ESP Fit Center 565 is at 2.555590 -3.624455 -1.058669
ESP Fit Center 566 is at 3.598887 -3.474452 -1.058669
ESP Fit Center 567 is at 4.395467 -2.784211 -1.058669
ESP Fit Center 568 is at 2.281806 -2.708188 -1.849284
ESP Fit Center 569 is at 3.361806 -2.708188 -1.849284
ESP Fit Center 570 is at -1.623351 2.890693 1.873585
ESP Fit Center 571 is at -0.306270 3.656957 1.082970
ESP Fit Center 572 is at -1.349567 3.806960 1.082970
ESP Fit Center 573 is at -2.308343 3.369102 1.082970
ESP Fit Center 574 is at -0.822992 4.099637 0.002970
ESP Fit Center 575 is at -1.849298 3.975021 0.002970
ESP Fit Center 576 is at -2.700134 3.387730 0.002970
ESP Fit Center 577 is at -0.306270 3.656957 -1.077030
ESP Fit Center 578 is at -1.349567 3.806960 -1.077030
ESP Fit Center 579 is at -2.308343 3.369102 -1.077030
ESP Fit Center 580 is at -1.623351 2.890693 -1.867644
ESP Fit Center 581 is at -2.262301 -2.996665 1.856674
ESP Fit Center 582 is at -3.517143 -2.588371 1.066059
ESP Fit Center 583 is at -2.947294 -3.475074 1.066059
ESP Fit Center 584 is at -1.988518 -3.912932 1.066059
ESP Fit Center 585 is at -0.945220 -3.762929 1.066059
ESP Fit Center 586 is at -3.819536 -2.578280 -0.013941
ESP Fit Center 587 is at -3.339085 -3.493703 -0.013941
ESP Fit Center 588 is at -2.488248 -4.080993 -0.013941
ESP Fit Center 589 is at -1.461942 -4.205609 -0.013941
ESP Fit Center 590 is at -3.517143 -2.588371 -1.093941
ESP Fit Center 591 is at -2.947294 -3.475074 -1.093941
ESP Fit Center 592 is at -1.988518 -3.912932 -1.093941
ESP Fit Center 593 is at -0.945220 -3.762929 -1.093941
ESP Fit Center 594 is at -2.262301 -2.996665 -1.884555
ESP Fit Center 595 is at -1.110229 -1.270577 2.991836
ESP Fit Center 596 is at -0.597199 -0.381982 2.810914
ESP Fit Center 597 is at -2.136290 -1.270577 2.810914
ESP Fit Center 598 is at -1.623260 -2.159171 2.810914
ESP Fit Center 599 is at -0.597199 -2.159171 2.810914
ESP Fit Center 600 is at -2.960480 -1.813859 2.289969
ESP Fit Center 601 is at -2.373039 -2.727936 2.289969
ESP Fit Center 602 is at -1.384664 -3.179312 2.289969
ESP Fit Center 603 is at -2.960480 -1.813859 -2.306298
ESP Fit Center 604 is at -2.373039 -2.727936 -2.306298
ESP Fit Center 605 is at -1.384664 -3.179312 -2.306298
ESP Fit Center 606 is at -0.597199 -0.381982 -2.827242
ESP Fit Center 607 is at -2.136290 -1.270577 -2.827242
ESP Fit Center 608 is at -1.623260 -2.159171 -2.827242
ESP Fit Center 609 is at -0.597199 -2.159171 -2.827242
ESP Fit Center 610 is at -1.110229 -1.270577 -3.008164
ESP Fit Center 611 is at -1.647556 0.008406 3.001560
ESP Fit Center 612 is at -2.160586 0.897001 2.820638
ESP Fit Center 613 is at -2.673616 0.008406 2.820638
ESP Fit Center 614 is at -2.160586 -0.880188 2.820638
ESP Fit Center 615 is at -2.160586 0.897001 -2.817518
ESP Fit Center 616 is at -2.673616 0.008406 -2.817518
ESP Fit Center 617 is at -2.160586 -0.880188 -2.817518
ESP Fit Center 618 is at -1.647556 0.008406 -2.998440
ESP Fit Center 619 is at -0.722879 1.022619 3.000287
ESP Fit Center 620 is at -0.209849 1.911214 2.819365
ESP Fit Center 621 is at -1.235909 1.911214 2.819365
ESP Fit Center 622 is at -0.209849 0.134025 2.819365
ESP Fit Center 623 is at -0.997314 2.931354 2.298420
ESP Fit Center 624 is at -1.985688 2.479979 2.298420
ESP Fit Center 625 is at -0.997314 2.931354 -2.297847
ESP Fit Center 626 is at -1.985688 2.479979 -2.297847
ESP Fit Center 627 is at -0.209849 1.911214 -2.818791
ESP Fit Center 628 is at -1.235909 1.911214 -2.818791
ESP Fit Center 629 is at -0.209849 0.134025 -2.818791
ESP Fit Center 630 is at -0.722879 1.022619 -2.999713
ESP Fit Center 631 is at 0.645405 0.893642 2.995718
ESP Fit Center 632 is at 1.671466 0.893642 2.814796
ESP Fit Center 633 is at 1.158436 1.782237 2.814796
ESP Fit Center 634 is at 0.132375 1.782237 2.814796
ESP Fit Center 635 is at 0.132375 0.005048 2.814796
ESP Fit Center 636 is at 1.671466 0.893642 -2.823359
ESP Fit Center 637 is at 1.158436 1.782237 -2.823359
ESP Fit Center 638 is at 0.132375 1.782237 -2.823359
ESP Fit Center 639 is at 0.132375 0.005048 -2.823359
ESP Fit Center 640 is at 0.645405 0.893642 -3.004282
ESP Fit Center 641 is at 1.123675 -0.457260 2.998358
ESP Fit Center 642 is at 1.636705 0.431334 2.817435
ESP Fit Center 643 is at 0.097614 -0.457260 2.817435
ESP Fit Center 644 is at 1.636705 -1.345855 2.817435
ESP Fit Center 645 is at 1.636705 0.431334 -2.820720
ESP Fit Center 646 is at 1.636705 -1.345855 -2.820720
ESP Fit Center 647 is at 1.123675 -0.457260 -3.001642
ESP Fit Center 648 is at 0.247353 -1.467810 2.990017
ESP Fit Center 649 is at -0.265677 -0.579215 2.809095
ESP Fit Center 650 is at -0.265677 -2.356404 2.809095
ESP Fit Center 651 is at 0.760383 -2.356404 2.809095
ESP Fit Center 652 is at -0.027082 -3.376545 2.288150
ESP Fit Center 653 is at 1.048424 -3.221910 2.288150
ESP Fit Center 654 is at -0.027082 -3.376545 -2.308116
ESP Fit Center 655 is at 1.048424 -3.221910 -2.308116
ESP Fit Center 656 is at 1.869595 -2.510362 -2.308116
ESP Fit Center 657 is at 1.273413 -1.467810 -2.829061
ESP Fit Center 658 is at -0.265677 -0.579215 -2.829061
ESP Fit Center 659 is at -0.265677 -2.356404 -2.829061
ESP Fit Center 660 is at 0.760383 -2.356404 -2.829061
ESP Fit Center 661 is at 0.247353 -1.467810 -3.009983
ESP Fit Center 662 is at -2.851691 0.227847 2.812863
ESP Fit Center 663 is at -3.387448 1.155805 2.599726
ESP Fit Center 664 is at -3.923205 0.227847 2.599726
ESP Fit Center 665 is at -3.387448 -0.700111 2.599726
ESP Fit Center 666 is at -2.851691 2.207746 1.992762
ESP Fit Center 667 is at -3.841641 1.942490 1.992762
ESP Fit Center 668 is at -4.566334 1.217797 1.992762
ESP Fit Center 669 is at -4.831590 0.227847 1.992762
ESP Fit Center 670 is at -4.566334 -0.762102 1.992762
ESP Fit Center 671 is at -3.841641 -1.486795 1.992762
ESP Fit Center 672 is at -3.122092 2.800539 1.084376
ESP Fit Center 673 is at -4.145123 2.468136 1.084376
ESP Fit Center 674 is at -4.944507 1.748367 1.084376
ESP Fit Center 675 is at -5.382025 0.765686 1.084376
ESP Fit Center 676 is at -5.382025 -0.309992 1.084376
ESP Fit Center 677 is at -4.944507 -1.292672 1.084376
ESP Fit Center 678 is at -4.145123 -2.012441 1.084376
ESP Fit Center 679 is at -3.617948 2.920959 0.012863
ESP Fit Center 680 is at -4.539068 2.462296 0.012863
ESP Fit Center 681 is at -5.232299 1.701857 0.012863
ESP Fit Center 682 is at -5.604016 0.742346 0.012863
ESP Fit Center 683 is at -5.604016 -0.286651 0.012863
ESP Fit Center 684 is at -5.232299 -1.246163 0.012863
ESP Fit Center 685 is at -4.539068 -2.006601 0.012863
ESP Fit Center 686 is at -3.122092 2.800539 -1.058651
ESP Fit Center 687 is at -4.145123 2.468136 -1.058651
ESP Fit Center 688 is at -4.944507 1.748367 -1.058651
ESP Fit Center 689 is at -5.382025 0.765686 -1.058651
ESP Fit Center 690 is at -5.382025 -0.309992 -1.058651
ESP Fit Center 691 is at -4.944507 -1.292672 -1.058651
ESP Fit Center 692 is at -4.145123 -2.012441 -1.058651
ESP Fit Center 693 is at -2.851691 2.207746 -1.967036
ESP Fit Center 694 is at -3.841641 1.942490 -1.967036
ESP Fit Center 695 is at -4.566334 1.217797 -1.967036
ESP Fit Center 696 is at -4.831590 0.227847 -1.967036
ESP Fit Center 697 is at -4.566334 -0.762102 -1.967036
ESP Fit Center 698 is at -3.841641 -1.486795 -1.967036
ESP Fit Center 699 is at -3.387448 1.155805 -2.574000
ESP Fit Center 700 is at -3.923205 0.227847 -2.574000
ESP Fit Center 701 is at -3.387448 -0.700111 -2.574000
ESP Fit Center 702 is at -2.851691 0.227847 -2.787137
ESP Fit Center 703 is at 1.348880 1.909140 2.790558
ESP Fit Center 704 is at 2.420394 1.909140 2.577420
ESP Fit Center 705 is at 1.884637 2.837098 2.577420
ESP Fit Center 706 is at 0.813123 2.837098 2.577420
ESP Fit Center 707 is at 3.328779 1.909140 1.970457
ESP Fit Center 708 is at 3.063523 2.899090 1.970457
ESP Fit Center 709 is at 2.338829 3.623783 1.970457
ESP Fit Center 710 is at 1.348880 3.889039 1.970457
ESP Fit Center 711 is at 0.358930 3.623783 1.970457
ESP Fit Center 712 is at 3.712097 2.961312 1.062071
ESP Fit Center 713 is at 3.079829 3.831554 1.062071
ESP Fit Center 714 is at 2.148265 4.369393 1.062071
ESP Fit Center 715 is at 1.078479 4.481832 1.062071
ESP Fit Center 716 is at 0.055449 4.149429 1.062071
ESP Fit Center 717 is at 4.148880 1.909140 -0.009442
ESP Fit Center 718 is at 3.959802 2.920617 -0.009442
ESP Fit Center 719 is at 3.418105 3.795488 -0.009442
ESP Fit Center 720 is at 2.596947 4.415597 -0.009442
ESP Fit Center 721 is at 1.607231 4.697196 -0.009442
ESP Fit Center 722 is at 0.582624 4.602252 -0.009442
ESP Fit Center 723 is at 3.712097 2.961312 -1.080956
ESP Fit Center 724 is at 3.079829 3.831554 -1.080956
ESP Fit Center 725 is at 2.148265 4.369393 -1.080956
ESP Fit Center 726 is at 1.078479 4.481832 -1.080956
ESP Fit Center 727 is at 0.055449 4.149429 -1.080956
ESP Fit Center 728 is at 3.328779 1.909140 -1.989341
ESP Fit Center 729 is at 3.063523 2.899090 -1.989341
ESP Fit Center 730 is at 2.338829 3.623783 -1.989341
ESP Fit Center 731 is at 1.348880 3.889039 -1.989341
ESP Fit Center 732 is at 0.358930 3.623783 -1.989341
ESP Fit Center 733 is at 2.420394 1.909140 -2.596305
ESP Fit Center 734 is at 1.884637 2.837098 -2.596305
ESP Fit Center 735 is at 0.813123 2.837098 -2.596305
ESP Fit Center 736 is at 1.348880 1.909140 -2.809442
ESP Fit Center 737 is at 1.141015 -3.372465 2.143910
ESP Fit Center 738 is at 0.353316 -4.327952 1.477960
ESP Fit Center 739 is at 1.399838 -4.177485 1.477960
ESP Fit Center 740 is at -0.838504 -4.300005 0.515635
ESP Fit Center 741 is at 0.099694 -4.751818 0.515635
ESP Fit Center 742 is at 1.141015 -4.751818 0.515635
ESP Fit Center 743 is at 2.079213 -4.300005 0.515635
ESP Fit Center 744 is at -0.838504 -4.300005 -0.552465
ESP Fit Center 745 is at 0.099694 -4.751818 -0.552465
ESP Fit Center 746 is at 1.141015 -4.751818 -0.552465
ESP Fit Center 747 is at 2.079213 -4.300005 -0.552465
ESP Fit Center 748 is at 0.353316 -4.327952 -1.514791
ESP Fit Center 749 is at 1.399838 -4.177485 -1.514791
ESP Fit Center 750 is at 1.141015 -3.372465 -2.180740
ESP Fit Center 751 is at 2.128283 -1.606829 2.833735
ESP Fit Center 752 is at 2.366879 -2.626970 2.312791
ESP Fit Center 753 is at 3.442384 -2.472335 2.312791
ESP Fit Center 754 is at 5.014774 -1.774968 1.514658
ESP Fit Center 755 is at 5.595737 -0.718235 0.535602
ESP Fit Center 756 is at 5.396231 0.349026 0.535602
ESP Fit Center 757 is at 5.396231 -1.785496 0.535602
ESP Fit Center 758 is at 5.595737 -0.718235 -0.506287
ESP Fit Center 759 is at 5.396231 0.349026 -0.506287
ESP Fit Center 760 is at 5.396231 -1.785496 -0.506287
ESP Fit Center 761 is at 5.014774 -1.774968 -1.485342
ESP Fit Center 762 is at 2.366879 -2.626970 -2.283476
ESP Fit Center 763 is at 3.442384 -2.472335 -2.283476
ESP Fit Center 764 is at 2.128283 -1.606829 -2.804420
ESP Fit Center 765 is at 5.426813 -0.285616 -1.390666
ESP Fit Center 766 is at 5.195097 0.729597 -1.390666
ESP Fit Center 767 is at 4.545844 1.543734 -1.390666
ESP Fit Center 768 is at 4.963382 -0.285616 -2.352991
ESP Fit Center 769 is at 4.665511 0.728840 -2.352991
ESP Fit Center 770 is at 3.866469 1.421213 -2.352991
ESP Fit Center 771 is at 4.665511 -1.300072 -2.352991
ESP Fit Center 772 is at 4.128307 -0.285616 -3.018941
ESP Fit Center 773 is at 3.607647 0.616194 -3.018941
ESP Fit Center 774 is at 2.566326 0.616194 -3.018941
ESP Fit Center 775 is at 2.045665 -0.285616 -3.018941
ESP Fit Center 776 is at 2.566326 -1.187426 -3.018941
ESP Fit Center 777 is at 3.607647 -1.187426 -3.018941
ESP Fit Center 778 is at 3.086986 -0.285616 -3.256615
ESP Fit Center 779 is at 3.069610 -0.277534 3.290583
ESP Fit Center 780 is at 4.110931 -0.277534 3.052908
ESP Fit Center 781 is at 3.590271 0.624276 3.052908
ESP Fit Center 782 is at 2.548950 0.624276 3.052908
ESP Fit Center 783 is at 2.028289 -0.277534 3.052908
ESP Fit Center 784 is at 2.548950 -1.179344 3.052908
ESP Fit Center 785 is at 3.590271 -1.179344 3.052908
ESP Fit Center 786 is at 4.946006 -0.277534 2.386958
ESP Fit Center 787 is at 4.648135 0.736922 2.386958
ESP Fit Center 788 is at 3.849093 1.429295 2.386958
ESP Fit Center 789 is at 2.802571 1.579762 2.386958
ESP Fit Center 790 is at 4.648135 -1.291990 2.386958
ESP Fit Center 791 is at 5.409437 -0.277534 1.424633
ESP Fit Center 792 is at 5.177722 0.737679 1.424633
ESP Fit Center 793 is at 4.528469 1.551816 1.424633
ESP Fit Center 794 is at 3.342466 -2.674691 2.183656
ESP Fit Center 795 is at 2.554767 -3.630177 1.517707
ESP Fit Center 796 is at 3.601289 -3.479710 1.517707
ESP Fit Center 797 is at 4.400330 -2.787337 1.517707
ESP Fit Center 798 is at 3.342466 -4.054043 0.555381
ESP Fit Center 799 is at 4.280664 -3.602231 0.555381
ESP Fit Center 800 is at 4.929917 -2.788094 0.555381
ESP Fit Center 801 is at 3.342466 -4.054043 -0.512719
ESP Fit Center 802 is at 4.280664 -3.602231 -0.512719
ESP Fit Center 803 is at 4.929917 -2.788094 -0.512719
ESP Fit Center 804 is at 2.554767 -3.630177 -1.475044
ESP Fit Center 805 is at 3.601289 -3.479710 -1.475044
ESP Fit Center 806 is at 4.400330 -2.787337 -1.475044
ESP Fit Center 807 is at -0.303868 3.662215 1.499346
ESP Fit Center 808 is at -1.350390 3.812682 1.499346
ESP Fit Center 809 is at -2.312129 3.373471 1.499346
ESP Fit Center 810 is at -0.562691 4.236548 0.537021
ESP Fit Center 811 is at -1.604012 4.236548 0.537021
ESP Fit Center 812 is at -2.542209 3.784736 0.537021
ESP Fit Center 813 is at -3.191462 2.970598 0.537021
ESP Fit Center 814 is at -0.562691 4.236548 -0.531080
ESP Fit Center 815 is at -1.604012 4.236548 -0.531080
ESP Fit Center 816 is at -2.542209 3.784736 -0.531080
ESP Fit Center 817 is at -3.191462 2.970598 -0.531080
ESP Fit Center 818 is at -0.303868 3.662215 -1.493405
ESP Fit Center 819 is at -1.350390 3.812682 -1.493405
ESP Fit Center 820 is at -2.312129 3.373471 -1.493405
ESP Fit Center 821 is at -3.522690 -2.589999 1.482435
ESP Fit Center 822 is at -2.951079 -3.479443 1.482435
ESP Fit Center 823 is at -1.989340 -3.918654 1.482435
ESP Fit Center 824 is at -3.830413 -3.076571 0.520110
ESP Fit Center 825 is at -3.181160 -3.890708 0.520110
ESP Fit Center 826 is at -2.242962 -4.342520 0.520110
ESP Fit Center 827 is at -1.201641 -4.342520 0.520110
ESP Fit Center 828 is at -3.830413 -3.076571 -0.547991
ESP Fit Center 829 is at -3.181160 -3.890708 -0.547991
ESP Fit Center 830 is at -2.242962 -4.342520 -0.547991
ESP Fit Center 831 is at -1.201641 -4.342520 -0.547991
ESP Fit Center 832 is at -3.522690 -2.589999 -1.510316
ESP Fit Center 833 is at -2.951079 -3.479443 -1.510316
ESP Fit Center 834 is at -1.989340 -3.918654 -1.510316
Entering OneElI...
OneElI was handed 131048890 working-precision words.
Calculate electrostatic properties
NBasis = 147 MinDer = 0 MaxDer = 0
NGrid = 834 NMatD = 1
Requested accuracy = 0.1000D-05
PrsmSu: NPrtUS= 1 ThrOK=F
PRISM was handed 130952782 working-precision words and 859 shell-pairs
819 points will be used for fitting atomic charges
Fitting point charges to eletrostatic potential
Charges from ESP fit, RMS= 0.00136 RRMS= 0.05697:
Charge= 0.00000 Dipole= 1.0745 -5.0178 -0.0216 Tot= 5.1316
1
1 N -0.609360
2 C 0.875145
3 N -0.690342
4 C 0.801200
5 C -0.137662
6 C 0.085653
7 O -0.637205
8 O -0.616007
9 H 0.169556
10 C -0.497990
11 H 0.166185
12 H 0.168303
13 H 0.141017
14 H 0.389392
15 H 0.392115
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -18.251505
2 Atom -14.535417
3 Atom -18.272411
4 Atom -14.586020
5 Atom -14.703656
6 Atom -14.633292
7 Atom -22.335474
8 Atom -22.340894
9 Atom -1.037028
10 Atom -14.720093
11 Atom -1.111637
12 Atom -1.111286
13 Atom -1.103424
14 Atom -0.977381
15 Atom -0.957389
16 Fit 0.014885
17 Fit 0.028130
18 Fit 0.011187
19 Fit 0.026040
20 Fit 0.029663
21 Fit 0.027759
22 Fit 0.012085
23 Fit 0.027041
24 Fit 0.030515
25 Fit 0.015225
26 Fit 0.014205
27 Fit -0.005686
28 Fit 0.008682
29 Fit -0.004343
30 Fit 0.009826
31 Fit 0.015021
32 Fit 0.006231
33 Fit 0.000028
34 Fit 0.005896
35 Fit 0.025742
36 Fit -0.000285
37 Fit 0.005878
38 Fit 0.026130
39 Fit 0.006447
40 Fit 0.009767
41 Fit -0.003166
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697 Fit -0.018373
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721 Fit -0.029495
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723 Fit -0.028417
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725 Fit -0.030194
726 Fit -0.026245
727 Fit -0.015922
728 Fit -0.019323
729 Fit -0.026062
730 Fit -0.027640
731 Fit -0.025137
732 Fit -0.017466
733 Fit -0.016731
734 Fit -0.021718
735 Fit -0.016514
736 Fit -0.012266
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814 Fit -0.004670
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827 Fit 0.040853
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829 Fit 0.028162
830 Fit 0.034742
831 Fit 0.040952
832 Fit 0.014044
833 Fit 0.025606
834 Fit 0.032577
-----------------------------------------------------------------
Leave Link 602 at Mon Jun 27 17:06:58 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Jun 27 17:07:01 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Jun 27 17:07:04 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Jun 27 17:07:57 2005, MaxMem= 131072000 cpu: 49.9
(Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
Dipole = 4.04232893D-01-1.96088766D+00-8.61183701D-03
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.007224460 0.003286464 -0.007586429
2 6 -0.039999782 0.026808280 -0.019769116
3 7 -0.010717874 -0.000646224 0.004185905
4 6 0.062934913 0.011933569 -0.037310882
5 6 0.003881025 -0.025460396 0.032662662
6 6 0.016820768 0.001120382 -0.006924655
7 8 0.031466686 -0.030410892 0.027541086
8 8 -0.054990006 -0.004127982 0.024938129
9 1 -0.009117118 0.002267217 0.000758643
10 6 -0.020732725 0.018741504 -0.019213103
11 1 0.006670364 -0.006588746 -0.003938207
12 1 0.008931875 0.003216267 0.003243428
13 1 -0.002837031 -0.005334444 0.008108130
14 1 -0.002575409 -0.000218584 0.001187497
15 1 0.003039853 0.005413586 -0.007883088
-------------------------------------------------------------------
Cartesian Forces: Max 0.062934913 RMS 0.020281870
Leave Link 716 at Mon Jun 27 17:07:59 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.060418749 RMS 0.011205225
Search for a local minimum.
Step number 1 out of a maximum of 79
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.01446 0.01807 0.01896 0.01936
Eigenvalues --- 0.01984 0.02003 0.02044 0.02389 0.02563
Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.22368 0.23451
Eigenvalues --- 0.24567 0.25000 0.25000 0.25000 0.28519
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39217
Eigenvalues --- 0.45553 0.46466 0.47688 0.47688 0.49925
Eigenvalues --- 0.50418 0.56356 0.88885 0.936241000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.45594466D-02.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03205406 RMS(Int)= 0.00079247
Iteration 2 RMS(Cart)= 0.00087506 RMS(Int)= 0.00008642
Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008642
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62162 -0.01950 0.00000 -0.04208 -0.04207 2.57955
R2 2.59239 0.00356 0.00000 0.00539 0.00552 2.59791
R3 1.88973 -0.00548 0.00000 -0.01116 -0.01116 1.87857
R4 2.59358 -0.00715 0.00000 -0.01449 -0.01462 2.57896
R5 2.31306 -0.05158 0.00000 -0.05425 -0.05425 2.25881
R6 2.59716 0.00798 0.00000 0.01682 0.01668 2.61384
R7 1.88973 -0.00175 0.00000 -0.00357 -0.00357 1.88616
R8 2.70811 0.01712 0.00000 0.04363 0.04363 2.75174
R9 2.33451 -0.06042 0.00000 -0.06688 -0.06688 2.26763
R10 2.52773 -0.00544 0.00000 -0.00849 -0.00836 2.51937
R11 2.91018 -0.01673 0.00000 -0.05582 -0.05582 2.85436
R12 2.02201 0.00193 0.00000 0.00500 0.00500 2.02701
R13 2.02201 0.00956 0.00000 0.02472 0.02472 2.04673
R14 2.02201 0.00950 0.00000 0.02456 0.02456 2.04657
R15 2.02201 0.00994 0.00000 0.02570 0.02570 2.04771
A1 2.11280 0.01046 0.00000 0.03501 0.03513 2.14793
A2 2.08520 -0.01317 0.00000 -0.06299 -0.06305 2.02214
A3 2.08520 0.00271 0.00000 0.02798 0.02792 2.11312
A4 2.00459 -0.00451 0.00000 -0.02459 -0.02473 1.97986
A5 2.14882 -0.00191 0.00000 -0.00343 -0.00337 2.14545
A6 2.12977 0.00642 0.00000 0.02803 0.02810 2.15787
A7 2.21606 0.00322 0.00000 0.01379 0.01355 2.22961
A8 2.03356 -0.00373 0.00000 -0.01901 -0.01889 2.01467
A9 2.03356 0.00050 0.00000 0.00522 0.00534 2.03890
A10 2.00504 -0.00031 0.00000 0.00545 0.00532 2.01035
A11 2.08266 0.00427 0.00000 0.01282 0.01288 2.09554
A12 2.19549 -0.00396 0.00000 -0.01827 -0.01820 2.17729
A13 2.08692 -0.01128 0.00000 -0.03747 -0.03733 2.04959
A14 2.08135 -0.00105 0.00000 -0.00656 -0.00662 2.07472
A15 2.11491 0.01233 0.00000 0.04403 0.04396 2.15887
A16 2.14088 0.00242 0.00000 0.00788 0.00812 2.14900
A17 2.07115 -0.01053 0.00000 -0.05732 -0.05744 2.01371
A18 2.07115 0.00811 0.00000 0.04944 0.04932 2.12047
A19 1.91063 0.00328 0.00000 0.01789 0.01777 1.92841
A20 1.91063 0.00285 0.00000 0.01507 0.01497 1.92561
A21 1.91063 0.00178 0.00000 0.01234 0.01219 1.92282
A22 1.91063 -0.00400 0.00000 -0.02727 -0.02733 1.88330
A23 1.91063 -0.00198 0.00000 -0.00886 -0.00902 1.90162
A24 1.91063 -0.00192 0.00000 -0.00917 -0.00930 1.90133
D1 0.00694 0.00002 0.00000 -0.00074 -0.00082 0.00612
D2 -3.13247 -0.00015 0.00000 -0.00496 -0.00494 -3.13741
D3 -3.13465 -0.00003 0.00000 -0.00158 -0.00167 -3.13631
D4 0.00913 -0.00020 0.00000 -0.00580 -0.00578 0.00334
D5 0.00087 -0.00013 0.00000 -0.00349 -0.00356 -0.00269
D6 -3.14072 -0.00009 0.00000 -0.00166 -0.00177 3.14070
D7 -3.14072 -0.00008 0.00000 -0.00266 -0.00267 3.13979
D8 0.00087 -0.00003 0.00000 -0.00083 -0.00088 -0.00001
D9 -0.00469 0.00005 0.00000 0.00108 0.00110 -0.00359
D10 3.13690 -0.00002 0.00000 -0.00002 0.00003 3.13693
D11 3.13474 0.00020 0.00000 0.00520 0.00521 3.13995
D12 -0.00685 0.00014 0.00000 0.00411 0.00414 -0.00271
D13 -0.00491 0.00006 0.00000 0.00260 0.00269 -0.00222
D14 3.13733 -0.00009 0.00000 -0.00109 -0.00108 3.13625
D15 3.13668 0.00013 0.00000 0.00370 0.00377 3.14045
D16 -0.00427 -0.00002 0.00000 0.00000 0.00001 -0.00426
D17 0.01273 -0.00028 0.00000 -0.00694 -0.00694 0.00579
D18 -3.12597 -0.00036 0.00000 -0.00932 -0.00928 -3.13526
D19 -3.12956 -0.00012 0.00000 -0.00295 -0.00296 -3.13252
D20 0.01492 -0.00020 0.00000 -0.00533 -0.00530 0.00962
D21 -0.01123 0.00030 0.00000 0.00758 0.00756 -0.00367
D22 3.13036 0.00026 0.00000 0.00575 0.00566 3.13602
D23 3.12742 0.00036 0.00000 0.00992 0.00993 3.13735
D24 -0.01417 0.00032 0.00000 0.00809 0.00803 -0.00614
D25 -1.05389 0.00065 0.00000 0.00945 0.00953 -1.04436
D26 1.04051 -0.00050 0.00000 -0.00377 -0.00375 1.03675
D27 3.13490 -0.00002 0.00000 0.00179 0.00181 3.13671
D28 2.09064 0.00061 0.00000 0.00717 0.00717 2.09781
D29 -2.09815 -0.00054 0.00000 -0.00605 -0.00611 -2.10426
D30 -0.00376 -0.00006 0.00000 -0.00049 -0.00055 -0.00430
Item Value Threshold Converged?
Maximum Force 0.060419 0.000450 NO
RMS Force 0.011205 0.000300 NO
Maximum Displacement 0.126640 0.001800 NO
RMS Displacement 0.031985 0.001200 NO
Predicted change in Energy=-7.548617D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Jun 27 17:08:02 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.615618 0.931839 -1.909419
2 6 0 -1.309386 1.693381 -3.000112
3 7 0 0.005588 1.624149 -3.358615
4 6 0 1.011718 0.895149 -2.750777
5 6 0 0.599391 0.117694 -1.590630
6 6 0 -0.684605 0.176496 -1.236643
7 8 0 -2.120130 2.352479 -3.580680
8 8 0 2.128539 0.931117 -3.188234
9 1 0 -1.059860 -0.373896 -0.395917
10 6 0 1.633879 -0.703457 -0.857796
11 1 0 2.076492 -1.435780 -1.521771
12 1 0 2.427719 -0.065969 -0.488590
13 1 0 1.177731 -1.217941 -0.020285
14 1 0 0.261608 2.167063 -4.156063
15 1 0 -2.566292 0.952090 -1.619530
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.365041 0.000000
3 N 2.282055 1.364725 0.000000
4 C 2.759008 2.467158 1.383187 0.000000
5 C 2.381328 2.848309 2.397453 1.456157 0.000000
6 C 1.374757 2.408551 2.659855 2.384654 1.333195
7 O 2.250747 1.195313 2.257976 3.552608 4.043558
8 O 3.956524 3.526438 2.239697 1.199979 2.356330
9 H 2.074728 3.334326 3.728933 3.383383 2.102883
10 C 3.786731 4.358574 3.784597 2.554604 1.510463
11 H 4.403131 4.841623 4.126234 2.842082 2.144726
12 H 4.400335 4.834151 4.118283 2.836599 2.142663
13 H 3.999147 4.851899 4.538264 3.456631 2.141117
14 H 3.177604 2.007142 0.998111 2.038445 3.300827
15 H 0.994096 2.008814 3.176578 3.753015 3.273927
6 7 8 9 10
6 C 0.000000
7 O 3.505730 0.000000
8 O 3.505986 4.497274 0.000000
9 H 1.072646 4.324350 4.434634 0.000000
10 C 2.508627 5.553866 2.889198 2.752848 0.000000
11 H 3.210044 6.016780 2.895170 3.497406 1.083082
12 H 3.210130 6.007731 2.893400 3.502373 1.082999
13 H 2.625315 6.024964 3.944412 2.420811 1.083600
14 H 3.657962 2.457259 2.439198 4.726674 4.582748
15 H 2.070964 2.450767 4.950021 2.350489 4.578483
11 12 13 14 15
11 H 0.000000
12 H 1.751344 0.000000
13 H 1.763430 1.763185 0.000000
14 H 4.818067 4.809243 5.422379 0.000000
15 H 5.221773 5.220691 4.613493 3.988381 0.000000
Stoichiometry C5H6N2O2
Framework group C1[X(C5H6N2O2)]
Deg. of freedom 39
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 -1.107635 -1.234730 -0.004838
2 6 0 -1.658307 0.014291 0.001742
3 7 0 -0.731582 1.016118 0.001457
4 6 0 0.646292 0.895023 -0.000635
5 6 0 1.148200 -0.471900 0.000164
6 6 0 0.249145 -1.456325 -0.004071
7 8 0 -2.838461 0.204020 0.005257
8 8 0 1.336075 1.876919 -0.006151
9 1 0 0.546632 -2.486881 -0.008872
10 6 0 2.641228 -0.700654 0.006391
11 1 0 3.096962 -0.253298 -0.868392
12 1 0 3.087637 -0.247546 0.882917
13 1 0 2.856483 -1.762647 0.011221
14 1 0 -1.102218 1.942862 0.001979
15 1 0 -1.751242 -1.992340 -0.009577
---------------------------------------------------------------------
Rotational constants (GHZ): 3.2630067 1.4279234 0.9993433
Leave Link 202 at Mon Jun 27 17:08:05 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
There are 147 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 443.5957137914 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
Omega= 0.000000 0.000000 0.000000
Leave Link 301 at Mon Jun 27 17:08:08 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 147 RedAO= T NBF= 147
NBsUse= 147 1.00D-06 NBFU= 147
Leave Link 302 at Mon Jun 27 17:08:11 2005, MaxMem= 131072000 cpu: 0.3
(Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jun 27 17:08:14 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
Initial guess read from the read-write file:
Guess basis will be translated and rotated to current coordinates.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Generating alternative initial guess.
Harris functional with IExCor= 205 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= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000.
Petite list used in FoFCou.
Harris En= -451.990337911841
Leave Link 401 at Mon Jun 27 17:08:20 2005, MaxMem= 131072000 cpu: 3.5
(Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 60869787.
IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
LenX= 71850555
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -451.505413331926
DIIS: error= 2.27D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -451.505413331926 IErMin= 1 ErrMin= 2.27D-03
ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 2.85D-03
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.465 Goal= None Shift= 0.000
GapD= 0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=4.99D-04 MaxDP=9.82D-03 OVMax= 9.32D-03
Cycle 2 Pass 1 IDiag 1:
E= -451.508879419571 Delta-E= -0.003466087645 Rises=F Damp=F
DIIS: error= 8.61D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -451.508879419571 IErMin= 2 ErrMin= 8.61D-04
ErrMax= 8.61D-04 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.85D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03
Coeff-Com: -0.167D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.165D-01 0.102D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=1.75D-04 MaxDP=3.61D-03 DE=-3.47D-03 OVMax= 5.20D-03
Cycle 3 Pass 1 IDiag 1:
E= -451.509192141054 Delta-E= -0.000312721483 Rises=F Damp=F
DIIS: error= 7.45D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -451.509192141054 IErMin= 3 ErrMin= 7.45D-04
ErrMax= 7.45D-04 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 2.71D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.45D-03
Coeff-Com: -0.105D+00 0.332D+00 0.774D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.104D+00 0.329D+00 0.775D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=7.50D-05 MaxDP=1.94D-03 DE=-3.13D-04 OVMax= 1.85D-03
Cycle 4 Pass 1 IDiag 1:
E= -451.509271144868 Delta-E= -0.000079003814 Rises=F Damp=F
DIIS: error= 2.67D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -451.509271144868 IErMin= 4 ErrMin= 2.67D-04
ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 8.72D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03
Coeff-Com: -0.166D-01-0.147D-01 0.117D+00 0.914D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.166D-01-0.147D-01 0.117D+00 0.914D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=2.32D-05 MaxDP=6.17D-04 DE=-7.90D-05 OVMax= 9.06D-04
Cycle 5 Pass 1 IDiag 1:
E= -451.509277908426 Delta-E= -0.000006763558 Rises=F Damp=F
DIIS: error= 7.40D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -451.509277908426 IErMin= 5 ErrMin= 7.40D-05
ErrMax= 7.40D-05 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 3.95D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.111D-01-0.378D-01-0.102D+00 0.144D+00 0.985D+00
Coeff: 0.111D-01-0.378D-01-0.102D+00 0.144D+00 0.985D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=1.14D-05 MaxDP=2.23D-04 DE=-6.76D-06 OVMax= 4.78D-04
Cycle 6 Pass 1 IDiag 1:
E= -451.509279330907 Delta-E= -0.000001422481 Rises=F Damp=F
DIIS: error= 2.87D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -451.509279330907 IErMin= 6 ErrMin= 2.87D-05
ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 8.36D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.202D-02 0.271D-02-0.230D-01-0.776D-01-0.589D-01 0.115D+01
Coeff: 0.202D-02 0.271D-02-0.230D-01-0.776D-01-0.589D-01 0.115D+01
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=5.15D-06 MaxDP=1.34D-04 DE=-1.42D-06 OVMax= 2.98D-04
Cycle 7 Pass 1 IDiag 1:
E= -451.509279583518 Delta-E= -0.000000252611 Rises=F Damp=F
DIIS: error= 1.23D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -451.509279583518 IErMin= 7 ErrMin= 1.23D-05
ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 8.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.141D-02 0.614D-02 0.104D-01-0.193D-01-0.167D+00 0.111D+00
Coeff-Com: 0.106D+01
Coeff: -0.141D-02 0.614D-02 0.104D-01-0.193D-01-0.167D+00 0.111D+00
Coeff: 0.106D+01
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=2.38D-06 MaxDP=5.94D-05 DE=-2.53D-07 OVMax= 1.05D-04
Cycle 8 Pass 1 IDiag 1:
E= -451.509279625403 Delta-E= -0.000000041885 Rises=F Damp=F
DIIS: error= 3.67D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -451.509279625403 IErMin= 8 ErrMin= 3.67D-06
ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.67D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.541D-03 0.623D-03 0.511D-02 0.128D-01-0.230D-01-0.172D+00
Coeff-Com: 0.201D+00 0.975D+00
Coeff: -0.541D-03 0.623D-03 0.511D-02 0.128D-01-0.230D-01-0.172D+00
Coeff: 0.201D+00 0.975D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=9.68D-07 MaxDP=1.95D-05 DE=-4.19D-08 OVMax= 5.06D-05
Cycle 9 Pass 1 IDiag 1:
E= -451.509279631002 Delta-E= -0.000000005599 Rises=F Damp=F
DIIS: error= 8.13D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -451.509279631002 IErMin= 9 ErrMin= 8.13D-07
ErrMax= 8.13D-07 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.09D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-03-0.744D-03-0.115D-02 0.302D-02 0.188D-01-0.196D-01
Coeff-Com: -0.129D+00 0.537D-01 0.107D+01
Coeff: 0.158D-03-0.744D-03-0.115D-02 0.302D-02 0.188D-01-0.196D-01
Coeff: -0.129D+00 0.537D-01 0.107D+01
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=3.55D-07 MaxDP=7.88D-06 DE=-5.60D-09 OVMax= 1.36D-05
Cycle 10 Pass 1 IDiag 1:
E= -451.509279631544 Delta-E= -0.000000000542 Rises=F Damp=F
DIIS: error= 2.45D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -451.509279631544 IErMin=10 ErrMin= 2.45D-07
ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 2.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.870D-04-0.230D-03-0.707D-03-0.820D-03 0.599D-02 0.138D-01
Coeff-Com: -0.473D-01-0.869D-01 0.175D+00 0.941D+00
Coeff: 0.870D-04-0.230D-03-0.707D-03-0.820D-03 0.599D-02 0.138D-01
Coeff: -0.473D-01-0.869D-01 0.175D+00 0.941D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=9.34D-08 MaxDP=1.74D-06 DE=-5.42D-10 OVMax= 3.71D-06
Cycle 11 Pass 1 IDiag 1:
E= -451.509279631585 Delta-E= -0.000000000041 Rises=F Damp=F
DIIS: error= 7.24D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -451.509279631585 IErMin=11 ErrMin= 7.24D-08
ErrMax= 7.24D-08 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 2.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-04 0.519D-04 0.924D-04-0.315D-03-0.134D-02 0.231D-02
Coeff-Com: 0.970D-02-0.348D-02-0.853D-01 0.834D-02 0.107D+01
Coeff: -0.101D-04 0.519D-04 0.924D-04-0.315D-03-0.134D-02 0.231D-02
Coeff: 0.970D-02-0.348D-02-0.853D-01 0.834D-02 0.107D+01
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=1.84D-08 MaxDP=4.57D-07 DE=-4.12D-11 OVMax= 1.10D-06
Cycle 12 Pass 1 IDiag 1:
E= -451.509279631589 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 3.78D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -451.509279631589 IErMin=12 ErrMin= 3.78D-08
ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 1.48D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-04 0.345D-04 0.102D-03 0.130D-04-0.888D-03-0.123D-02
Coeff-Com: 0.652D-02 0.876D-02-0.351D-01-0.112D+00 0.184D+00 0.950D+00
Coeff: -0.117D-04 0.345D-04 0.102D-03 0.130D-04-0.888D-03-0.123D-02
Coeff: 0.652D-02 0.876D-02-0.351D-01-0.112D+00 0.184D+00 0.950D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=8.72D-09 MaxDP=1.50D-07 DE=-3.87D-12 OVMax= 4.49D-07
SCF Done: E(RHF) = -451.509279632 A.U. after 12 cycles
Convg = 0.8721D-08 -V/T = 2.0016
S**2 = 0.0000
KE= 4.507776785606D+02 PE=-1.945908095740D+03 EE= 6.000254237560D+02
Leave Link 502 at Mon Jun 27 17:08:48 2005, MaxMem= 131072000 cpu: 25.1
(Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Jun 27 17:08:51 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Jun 27 17:08:54 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Jun 27 17:09:39 2005, MaxMem= 131072000 cpu: 42.3
(Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
Dipole = 4.21738293D-01-1.79072063D+00-1.57667593D-03
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000783612 -0.002201999 0.002651281
2 6 -0.005799941 0.002206774 -0.001303042
3 7 -0.000021673 0.001983465 -0.002235298
4 6 0.013506901 0.002805336 -0.009143105
5 6 -0.004768048 -0.005955311 0.009663573
6 6 0.004378595 -0.001785868 0.000582300
7 8 0.000531452 0.000262509 -0.000521400
8 8 -0.005541437 -0.000415381 0.002992614
9 1 -0.001786105 0.000585283 0.000130764
10 6 -0.004583139 0.004211578 -0.004120398
11 1 0.001007829 -0.000385301 0.000481293
12 1 0.001058068 -0.000761533 0.000365548
13 1 0.000959378 -0.000549414 0.000366102
14 1 0.001152048 -0.000198406 -0.000101733
15 1 -0.000877540 0.000198269 0.000191501
-------------------------------------------------------------------
Cartesian Forces: Max 0.013506901 RMS 0.003700917
Leave Link 716 at Mon Jun 27 17:09:41 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.008735460 RMS 0.001843100
Search for a local minimum.
Step number 2 out of a maximum of 79
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 1.07D+00 RLast= 1.92D-01 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00237 0.01427 0.01809 0.01900 0.01940
Eigenvalues --- 0.01986 0.02004 0.02044 0.02392 0.02578
Eigenvalues --- 0.07053 0.07081 0.15375 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16280 0.22284 0.23300
Eigenvalues --- 0.24482 0.24838 0.25000 0.25366 0.27892
Eigenvalues --- 0.36635 0.37230 0.37230 0.37238 0.38043
Eigenvalues --- 0.45382 0.47567 0.47688 0.48910 0.50106
Eigenvalues --- 0.50200 0.56389 0.86455 0.958031000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-5.94781365D-04.
Quartic linear search produced a step of 0.09066.
Iteration 1 RMS(Cart)= 0.00830295 RMS(Int)= 0.00006606
Iteration 2 RMS(Cart)= 0.00006927 RMS(Int)= 0.00001674
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001674
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.57955 0.00422 -0.00381 0.01196 0.00814 2.58770
R2 2.59791 0.00127 0.00050 0.00186 0.00236 2.60028
R3 1.87857 0.00090 -0.00101 0.00270 0.00169 1.88026
R4 2.57896 0.00488 -0.00133 0.01187 0.01053 2.58949
R5 2.25881 0.00004 -0.00492 0.00299 -0.00193 2.25689
R6 2.61384 0.00359 0.00151 0.00741 0.00892 2.62276
R7 1.88616 0.00027 -0.00032 0.00082 0.00050 1.88665
R8 2.75174 0.00874 0.00396 0.02095 0.02491 2.77665
R9 2.26763 -0.00626 -0.00606 -0.00403 -0.01009 2.25754
R10 2.51937 -0.00179 -0.00076 -0.00333 -0.00408 2.51529
R11 2.85436 -0.00385 -0.00506 -0.01115 -0.01621 2.83815
R12 2.02701 0.00043 0.00045 0.00095 0.00140 2.02841
R13 2.04673 0.00038 0.00224 -0.00038 0.00186 2.04858
R14 2.04657 0.00045 0.00223 -0.00016 0.00207 2.04864
R15 2.04771 0.00014 0.00233 -0.00114 0.00119 2.04890
A1 2.14793 0.00151 0.00318 0.00366 0.00685 2.15477
A2 2.02214 -0.00091 -0.00572 0.00041 -0.00531 2.01683
A3 2.11312 -0.00059 0.00253 -0.00407 -0.00154 2.11158
A4 1.97986 -0.00064 -0.00224 -0.00038 -0.00264 1.97722
A5 2.14545 0.00121 -0.00031 0.00510 0.00479 2.15024
A6 2.15787 -0.00057 0.00255 -0.00470 -0.00216 2.15571
A7 2.22961 -0.00051 0.00123 -0.00119 0.00003 2.22964
A8 2.01467 0.00133 -0.00171 0.00880 0.00709 2.02176
A9 2.03890 -0.00082 0.00048 -0.00760 -0.00712 2.03179
A10 2.01035 -0.00159 0.00048 -0.00599 -0.00551 2.00484
A11 2.09554 0.00163 0.00117 0.00564 0.00680 2.10234
A12 2.17729 -0.00004 -0.00165 0.00037 -0.00129 2.17599
A13 2.04959 0.00133 -0.00338 0.00726 0.00388 2.05347
A14 2.07472 -0.00307 -0.00060 -0.01248 -0.01308 2.06164
A15 2.15887 0.00175 0.00399 0.00522 0.00920 2.16807
A16 2.14900 -0.00009 0.00074 -0.00334 -0.00259 2.14641
A17 2.01371 -0.00181 -0.00521 -0.00700 -0.01222 2.00150
A18 2.12047 0.00189 0.00447 0.01034 0.01481 2.13528
A19 1.92841 0.00094 0.00161 0.00448 0.00605 1.93446
A20 1.92561 0.00124 0.00136 0.00708 0.00840 1.93401
A21 1.92282 0.00126 0.00110 0.00850 0.00954 1.93237
A22 1.88330 -0.00140 -0.00248 -0.00918 -0.01168 1.87162
A23 1.90162 -0.00104 -0.00082 -0.00586 -0.00672 1.89489
A24 1.90133 -0.00110 -0.00084 -0.00568 -0.00658 1.89475
D1 0.00612 -0.00010 -0.00007 -0.00503 -0.00511 0.00101
D2 -3.13741 0.00002 -0.00045 0.00175 0.00131 -3.13609
D3 -3.13631 -0.00012 -0.00015 -0.00582 -0.00598 3.14089
D4 0.00334 -0.00001 -0.00052 0.00096 0.00045 0.00379
D5 -0.00269 0.00002 -0.00032 0.00208 0.00175 -0.00093
D6 3.14070 -0.00005 -0.00016 -0.00094 -0.00109 3.13961
D7 3.13979 0.00005 -0.00024 0.00292 0.00267 -3.14072
D8 -0.00001 -0.00002 -0.00008 -0.00011 -0.00017 -0.00018
D9 -0.00359 0.00012 0.00010 0.00606 0.00616 0.00256
D10 3.13693 0.00011 0.00000 0.00570 0.00570 -3.14056
D11 3.13995 0.00001 0.00047 -0.00079 -0.00030 3.13965
D12 -0.00271 0.00000 0.00037 -0.00115 -0.00076 -0.00347
D13 -0.00222 -0.00005 0.00024 -0.00365 -0.00341 -0.00563
D14 3.13625 0.00009 -0.00010 0.00584 0.00577 -3.14117
D15 3.14045 -0.00003 0.00034 -0.00329 -0.00296 3.13750
D16 -0.00426 0.00010 0.00000 0.00620 0.00622 0.00196
D17 0.00579 -0.00003 -0.00063 0.00003 -0.00060 0.00519
D18 -3.13526 -0.00005 -0.00084 -0.00006 -0.00089 -3.13615
D19 -3.13252 -0.00018 -0.00027 -0.00998 -0.01023 3.14044
D20 0.00962 -0.00019 -0.00048 -0.01006 -0.01052 -0.00090
D21 -0.00367 0.00004 0.00068 0.00062 0.00131 -0.00236
D22 3.13602 0.00011 0.00051 0.00381 0.00434 3.14036
D23 3.13735 0.00006 0.00090 0.00071 0.00161 3.13896
D24 -0.00614 0.00013 0.00073 0.00389 0.00464 -0.00150
D25 -1.04436 0.00018 0.00086 0.00410 0.00498 -1.03939
D26 1.03675 -0.00018 -0.00034 0.00004 -0.00032 1.03643
D27 3.13671 0.00005 0.00016 0.00299 0.00317 3.13988
D28 2.09781 0.00016 0.00065 0.00401 0.00467 2.10248
D29 -2.10426 -0.00019 -0.00055 -0.00005 -0.00063 -2.10489
D30 -0.00430 0.00004 -0.00005 0.00290 0.00286 -0.00144
Item Value Threshold Converged?
Maximum Force 0.008735 0.000450 NO
RMS Force 0.001843 0.000300 NO
Maximum Displacement 0.033982 0.001800 NO
RMS Displacement 0.008295 0.001200 NO
Predicted change in Energy=-3.662701D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Jun 27 17:09:44 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.616163 0.930315 -1.907074
2 6 0 -1.313992 1.692061 -3.004139
3 7 0 0.006845 1.625348 -3.362830
4 6 0 1.016919 0.894184 -2.753374
5 6 0 0.594203 0.112825 -1.583012
6 6 0 -0.687701 0.173495 -1.229889
7 8 0 -2.122568 2.351561 -3.585176
8 8 0 2.132801 0.932168 -3.178260
9 1 0 -1.077843 -0.367311 -0.388772
10 6 0 1.631122 -0.700647 -0.862785
11 1 0 2.079570 -1.429824 -1.527909
12 1 0 2.430282 -0.067256 -0.494792
13 1 0 1.191236 -1.224930 -0.021844
14 1 0 0.269541 2.167905 -4.158678
15 1 0 -2.567479 0.954520 -1.616526
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.369349 0.000000
3 N 2.288330 1.370300 0.000000
4 C 2.765981 2.476417 1.387907 0.000000
5 C 2.378870 2.855661 2.408416 1.469339 0.000000
6 C 1.376008 2.417901 2.672023 2.397108 1.331035
7 O 2.256638 1.194294 2.260802 3.559806 4.049870
8 O 3.958617 3.533856 2.243713 1.194640 2.362927
9 H 2.068541 3.337203 3.740623 3.401579 2.110089
10 C 3.780930 4.357080 3.781368 2.548540 1.501887
11 H 4.401416 4.841661 4.122765 2.834078 2.142222
12 H 4.400387 4.838555 4.118689 2.832518 2.141924
13 H 4.010070 4.866116 4.548522 3.461544 2.140860
14 H 3.187041 2.016672 0.998374 2.038582 3.311014
15 H 0.994990 2.010140 3.182253 3.760847 3.271973
6 7 8 9 10
6 C 0.000000
7 O 3.514284 0.000000
8 O 3.510978 4.504267 0.000000
9 H 1.073387 4.324432 4.447260 0.000000
10 C 2.505160 5.551357 2.877358 2.770251 0.000000
11 H 3.212045 6.015744 2.881926 3.520770 1.084064
12 H 3.212498 6.010790 2.878949 3.522530 1.084094
13 H 2.635407 6.039033 3.937332 2.453337 1.084231
14 H 3.670393 2.466743 2.441311 4.738666 4.576614
15 H 2.071969 2.454638 4.952993 2.339580 4.575582
11 12 13 14 15
11 H 0.000000
12 H 1.745543 0.000000
13 H 1.760498 1.760433 0.000000
14 H 4.810488 4.805081 5.429019 0.000000
15 H 5.223793 5.223019 4.628277 3.997939 0.000000
Stoichiometry C5H6N2O2
Framework group C1[X(C5H6N2O2)]
Deg. of freedom 39
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 -1.107464 -1.235489 -0.002481
2 6 0 -1.662877 0.016162 -0.000934
3 7 0 -0.732113 1.021846 0.000102
4 6 0 0.650434 0.900031 -0.003060
5 6 0 1.148970 -0.482146 -0.000589
6 6 0 0.249552 -1.463318 -0.001792
7 8 0 -2.841562 0.208559 0.003957
8 8 0 1.344004 1.872718 -0.001199
9 1 0 0.530019 -2.499415 -0.001276
10 6 0 2.635160 -0.698679 0.003454
11 1 0 3.093023 -0.246958 -0.869188
12 1 0 3.088434 -0.242756 0.876344
13 1 0 2.868473 -1.757504 0.006700
14 1 0 -1.096032 1.951529 0.002176
15 1 0 -1.753854 -1.991917 -0.002639
---------------------------------------------------------------------
Rotational constants (GHZ): 3.2531186 1.4258124 0.9973343
Leave Link 202 at Mon Jun 27 17:09:47 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
There are 147 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 443.0948141237 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
Omega= 0.000000 0.000000 0.000000
Leave Link 301 at Mon Jun 27 17:09:50 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 147 RedAO= T NBF= 147
NBsUse= 147 1.00D-06 NBFU= 147
Leave Link 302 at Mon Jun 27 17:09:53 2005, MaxMem= 131072000 cpu: 0.3
(Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jun 27 17:09:55 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
Initial guess read from the read-write file:
Guess basis will be translated and rotated to current coordinates.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Generating alternative initial guess.
Harris functional with IExCor= 205 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= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000.
Petite list used in FoFCou.
Harris En= -451.989882196177
Leave Link 401 at Mon Jun 27 17:10:02 2005, MaxMem= 131072000 cpu: 3.6
(Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 60869787.
IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
LenX= 71850555
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -451.509341386071
DIIS: error= 6.44D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -451.509341386071 IErMin= 1 ErrMin= 6.44D-04
ErrMax= 6.44D-04 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 2.03D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.48D-04 MaxDP=2.06D-03 OVMax= 2.93D-03
Cycle 2 Pass 1 IDiag 1:
E= -451.509608032684 Delta-E= -0.000266646613 Rises=F Damp=F
DIIS: error= 2.91D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -451.509608032684 IErMin= 2 ErrMin= 2.91D-04
ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.03D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03
Coeff-Com: -0.325D-01 0.103D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.324D-01 0.103D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=4.76D-05 MaxDP=1.12D-03 DE=-2.67D-04 OVMax= 1.71D-03
Cycle 3 Pass 1 IDiag 1:
E= -451.509632855508 Delta-E= -0.000024822824 Rises=F Damp=F
DIIS: error= 2.40D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -451.509632855508 IErMin= 3 ErrMin= 2.40D-04
ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.24D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
Coeff-Com: -0.134D+00 0.423D+00 0.712D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.134D+00 0.422D+00 0.713D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.35D-05 MaxDP=5.44D-04 DE=-2.48D-05 OVMax= 5.02D-04
Cycle 4 Pass 1 IDiag 1:
E= -451.509641767441 Delta-E= -0.000008911934 Rises=F Damp=F
DIIS: error= 3.45D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -451.509641767441 IErMin= 4 ErrMin= 3.45D-05
ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.00D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.134D-01-0.898D-01-0.729D-01 0.115D+01
Coeff: 0.134D-01-0.898D-01-0.729D-01 0.115D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=7.15D-06 MaxDP=9.72D-05 DE=-8.91D-06 OVMax= 3.95D-04
Cycle 5 Pass 1 IDiag 1:
E= -451.509642322016 Delta-E= -0.000000554575 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -451.509642322016 IErMin= 5 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 1.78D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-01-0.396D-01-0.759D-01 0.847D-01 0.102D+01
Coeff: 0.121D-01-0.396D-01-0.759D-01 0.847D-01 0.102D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.81D-06 MaxDP=3.69D-05 DE=-5.55D-07 OVMax= 1.54D-04
Cycle 6 Pass 1 IDiag 1:
E= -451.509642413666 Delta-E= -0.000000091650 Rises=F Damp=F
DIIS: error= 6.24D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -451.509642413666 IErMin= 6 ErrMin= 6.24D-06
ErrMax= 6.24D-06 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 3.53D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-02 0.148D-01 0.203D-02-0.179D+00 0.304D-01 0.113D+01
Coeff: -0.161D-02 0.148D-01 0.203D-02-0.179D+00 0.304D-01 0.113D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=2.52D-05 DE=-9.17D-08 OVMax= 9.55D-05
Cycle 7 Pass 1 IDiag 1:
E= -451.509642433925 Delta-E= -0.000000020258 Rises=F Damp=F
DIIS: error= 2.27D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -451.509642433925 IErMin= 7 ErrMin= 2.27D-06
ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 5.95D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.188D-02 0.762D-02 0.939D-02-0.277D-01-0.160D+00 0.161D+00
Coeff-Com: 0.101D+01
Coeff: -0.188D-02 0.762D-02 0.939D-02-0.277D-01-0.160D+00 0.161D+00
Coeff: 0.101D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=5.82D-07 MaxDP=1.08D-05 DE=-2.03D-08 OVMax= 2.85D-05
Cycle 8 Pass 1 IDiag 1:
E= -451.509642436440 Delta-E= -0.000000002515 Rises=F Damp=F
DIIS: error= 7.06D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -451.509642436440 IErMin= 8 ErrMin= 7.06D-07
ErrMax= 7.06D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 9.79D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.696D-05-0.114D-02 0.939D-03 0.256D-01-0.379D-01-0.143D+00
Coeff-Com: 0.188D+00 0.968D+00
Coeff: -0.696D-05-0.114D-02 0.939D-03 0.256D-01-0.379D-01-0.143D+00
Coeff: 0.188D+00 0.968D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.14D-07 MaxDP=3.20D-06 DE=-2.52D-09 OVMax= 9.97D-06
Cycle 9 Pass 1 IDiag 1:
E= -451.509642436731 Delta-E= -0.000000000291 Rises=F Damp=F
DIIS: error= 2.15D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -451.509642436731 IErMin= 9 ErrMin= 2.15D-07
ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 1.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.175D-03-0.679D-03-0.956D-03 0.154D-02 0.168D-01-0.629D-02
Coeff-Com: -0.112D+00-0.683D-01 0.117D+01
Coeff: 0.175D-03-0.679D-03-0.956D-03 0.154D-02 0.168D-01-0.629D-02
Coeff: -0.112D+00-0.683D-01 0.117D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=7.25D-08 MaxDP=1.22D-06 DE=-2.91D-10 OVMax= 2.93D-06
Cycle 10 Pass 1 IDiag 1:
E= -451.509642436762 Delta-E= -0.000000000031 Rises=F Damp=F
DIIS: error= 1.03D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -451.509642436762 IErMin=10 ErrMin= 1.03D-07
ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 9.08D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.103D-05 0.118D-03-0.134D-03-0.269D-02 0.430D-02 0.153D-01
Coeff-Com: -0.206D-01-0.108D+00 0.369D-01 0.107D+01
Coeff: 0.103D-05 0.118D-03-0.134D-03-0.269D-02 0.430D-02 0.153D-01
Coeff: -0.206D-01-0.108D+00 0.369D-01 0.107D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.12D-08 MaxDP=4.55D-07 DE=-3.12D-11 OVMax= 1.17D-06
Cycle 11 Pass 1 IDiag 1:
E= -451.509642436767 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 4.91D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -451.509642436767 IErMin=11 ErrMin= 4.91D-08
ErrMax= 4.91D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 1.33D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.308D-04 0.123D-03 0.167D-03-0.307D-03-0.285D-02 0.784D-03
Coeff-Com: 0.202D-01 0.942D-02-0.192D+00-0.334D-01 0.120D+01
Coeff: -0.308D-04 0.123D-03 0.167D-03-0.307D-03-0.285D-02 0.784D-03
Coeff: 0.202D-01 0.942D-02-0.192D+00-0.334D-01 0.120D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.00D-08 MaxDP=2.73D-07 DE=-4.89D-12 OVMax= 6.63D-07
Cycle 12 Pass 1 IDiag 1:
E= -451.509642436767 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.80D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -451.509642436767 IErMin=12 ErrMin= 1.80D-08
ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 2.83D-14 BMatP= 2.23D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.154D-05-0.235D-04 0.103D-04 0.384D-03-0.400D-03-0.229D-02
Coeff-Com: 0.243D-02 0.135D-01 0.595D-02-0.152D+00-0.372D-01 0.117D+01
Coeff: 0.154D-05-0.235D-04 0.103D-04 0.384D-03-0.400D-03-0.229D-02
Coeff: 0.243D-02 0.135D-01 0.595D-02-0.152D+00-0.372D-01 0.117D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=3.73D-09 MaxDP=1.02D-07 DE=-3.41D-13 OVMax= 2.55D-07
SCF Done: E(RHF) = -451.509642437 A.U. after 12 cycles
Convg = 0.3730D-08 -V/T = 2.0017
S**2 = 0.0000
KE= 4.507435802963D+02 PE=-1.944885571367D+03 EE= 5.995375345103D+02
Leave Link 502 at Mon Jun 27 17:10:29 2005, MaxMem= 131072000 cpu: 24.6
(Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Jun 27 17:10:32 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Jun 27 17:10:35 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Jun 27 17:11:20 2005, MaxMem= 131072000 cpu: 41.9
(Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
Dipole = 4.21198872D-01-1.75736136D+00-4.59903079D-03
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000671338 0.000836368 -0.001379423
2 6 -0.000022547 0.000189902 0.001114479
3 7 0.000296387 -0.000551259 -0.000202443
4 6 -0.000361348 0.001235727 0.000152599
5 6 -0.002000747 -0.000742407 0.001110051
6 6 0.001460743 -0.000255575 -0.000041517
7 8 -0.000217312 -0.000241073 -0.000222303
8 8 0.000714069 -0.000277672 -0.000454827
9 1 0.000151441 0.000076333 -0.000074535
10 6 0.000410107 -0.000083563 -0.000116844
11 1 0.000073266 -0.000033642 0.000094131
12 1 0.000024613 -0.000109394 0.000024711
13 1 0.000225614 -0.000055929 -0.000025104
14 1 -0.000093805 0.000037392 -0.000039850
15 1 0.000010859 -0.000025209 0.000060875
-------------------------------------------------------------------
Cartesian Forces: Max 0.002000747 RMS 0.000590737
Leave Link 716 at Mon Jun 27 17:11:22 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001060224 RMS 0.000306034
Search for a local minimum.
Step number 3 out of a maximum of 79
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3
Trust test= 9.91D-01 RLast= 5.66D-02 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00237 0.01434 0.01838 0.01903 0.01938
Eigenvalues --- 0.01999 0.02006 0.02044 0.02392 0.02579
Eigenvalues --- 0.06945 0.06999 0.15203 0.16000 0.16000
Eigenvalues --- 0.16000 0.16116 0.16309 0.22300 0.22920
Eigenvalues --- 0.23802 0.24821 0.25022 0.25374 0.28966
Eigenvalues --- 0.35690 0.37230 0.37234 0.37247 0.37609
Eigenvalues --- 0.45487 0.47625 0.47689 0.48857 0.50020
Eigenvalues --- 0.50326 0.56722 0.88557 0.958761000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.97612141D-05.
Quartic linear search produced a step of 0.01495.
Iteration 1 RMS(Cart)= 0.00460421 RMS(Int)= 0.00002508
Iteration 2 RMS(Cart)= 0.00002582 RMS(Int)= 0.00001256
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.58770 -0.00080 0.00012 -0.00149 -0.00137 2.58633
R2 2.60028 0.00106 0.00004 0.00221 0.00224 2.60252
R3 1.88026 0.00001 0.00003 0.00006 0.00008 1.88034
R4 2.58949 0.00019 0.00016 0.00076 0.00092 2.59041
R5 2.25689 0.00012 -0.00003 -0.00005 -0.00008 2.25681
R6 2.62276 -0.00013 0.00013 0.00013 0.00027 2.62304
R7 1.88665 0.00003 0.00001 0.00007 0.00008 1.88673
R8 2.77665 0.00082 0.00037 0.00309 0.00347 2.78011
R9 2.25754 0.00082 -0.00015 0.00041 0.00026 2.25781
R10 2.51529 -0.00099 -0.00006 -0.00193 -0.00199 2.51330
R11 2.83815 0.00065 -0.00024 0.00159 0.00135 2.83950
R12 2.02841 -0.00015 0.00002 -0.00035 -0.00033 2.02808
R13 2.04858 0.00000 0.00003 0.00011 0.00013 2.04872
R14 2.04864 -0.00004 0.00003 0.00003 0.00006 2.04870
R15 2.04890 -0.00008 0.00002 -0.00013 -0.00012 2.04878
A1 2.15477 0.00002 0.00010 0.00032 0.00043 2.15520
A2 2.01683 0.00005 -0.00008 0.00007 -0.00001 2.01682
A3 2.11158 -0.00007 -0.00002 -0.00039 -0.00041 2.11116
A4 1.97722 0.00000 -0.00004 -0.00016 -0.00022 1.97700
A5 2.15024 -0.00009 0.00007 -0.00018 -0.00014 2.15010
A6 2.15571 0.00010 -0.00003 0.00040 0.00033 2.15605
A7 2.22964 0.00001 0.00000 0.00014 0.00015 2.22979
A8 2.02176 -0.00011 0.00011 -0.00044 -0.00034 2.02141
A9 2.03179 0.00009 -0.00011 0.00031 0.00019 2.03198
A10 2.00484 0.00003 -0.00008 0.00000 -0.00012 2.00471
A11 2.10234 0.00005 0.00010 0.00050 0.00055 2.10288
A12 2.17599 -0.00008 -0.00002 -0.00039 -0.00047 2.17553
A13 2.05347 -0.00023 0.00006 -0.00086 -0.00080 2.05268
A14 2.06164 -0.00061 -0.00020 -0.00299 -0.00318 2.05846
A15 2.16807 0.00084 0.00014 0.00385 0.00398 2.17205
A16 2.14641 0.00017 -0.00004 0.00061 0.00057 2.14698
A17 2.00150 0.00001 -0.00018 -0.00029 -0.00048 2.00102
A18 2.13528 -0.00018 0.00022 -0.00031 -0.00009 2.13518
A19 1.93446 0.00010 0.00009 0.00081 0.00090 1.93535
A20 1.93401 0.00007 0.00013 0.00076 0.00089 1.93489
A21 1.93237 0.00027 0.00014 0.00220 0.00234 1.93471
A22 1.87162 -0.00012 -0.00017 -0.00150 -0.00168 1.86995
A23 1.89489 -0.00018 -0.00010 -0.00130 -0.00140 1.89349
A24 1.89475 -0.00016 -0.00010 -0.00116 -0.00126 1.89349
D1 0.00101 0.00006 -0.00008 0.00240 0.00232 0.00333
D2 -3.13609 -0.00022 0.00002 -0.01171 -0.01169 3.13540
D3 3.14089 0.00008 -0.00009 0.00400 0.00391 -3.13838
D4 0.00379 -0.00019 0.00001 -0.01011 -0.01010 -0.00631
D5 -0.00093 -0.00005 0.00003 -0.00142 -0.00140 -0.00233
D6 3.13961 0.00002 -0.00002 0.00132 0.00130 3.14091
D7 -3.14072 -0.00007 0.00004 -0.00311 -0.00307 3.13939
D8 -0.00018 -0.00001 0.00000 -0.00036 -0.00037 -0.00055
D9 0.00256 -0.00014 0.00009 -0.00757 -0.00748 -0.00492
D10 -3.14056 -0.00013 0.00009 -0.00676 -0.00668 3.13595
D11 3.13965 0.00013 0.00000 0.00659 0.00659 -3.13695
D12 -0.00347 0.00014 -0.00001 0.00740 0.00739 0.00392
D13 -0.00563 0.00020 -0.00005 0.01057 0.01052 0.00489
D14 -3.14117 -0.00014 0.00009 -0.00721 -0.00713 3.13489
D15 3.13750 0.00019 -0.00004 0.00976 0.00971 -3.13598
D16 0.00196 -0.00015 0.00009 -0.00802 -0.00794 -0.00598
D17 0.00519 -0.00017 -0.00001 -0.00830 -0.00831 -0.00311
D18 -3.13615 -0.00018 -0.00001 -0.00899 -0.00900 3.13804
D19 3.14044 0.00019 -0.00015 0.01034 0.01019 -3.13256
D20 -0.00090 0.00017 -0.00016 0.00966 0.00950 0.00859
D21 -0.00236 0.00011 0.00002 0.00445 0.00447 0.00210
D22 3.14036 0.00004 0.00006 0.00150 0.00156 -3.14126
D23 3.13896 0.00012 0.00002 0.00518 0.00520 -3.13902
D24 -0.00150 0.00005 0.00007 0.00223 0.00230 0.00080
D25 -1.03939 0.00003 0.00007 0.00259 0.00267 -1.03672
D26 1.03643 -0.00001 0.00000 0.00173 0.00172 1.03816
D27 3.13988 0.00001 0.00005 0.00223 0.00228 -3.14103
D28 2.10248 0.00002 0.00007 0.00186 0.00193 2.10440
D29 -2.10489 -0.00003 -0.00001 0.00099 0.00098 -2.10391
D30 -0.00144 0.00000 0.00004 0.00150 0.00154 0.00010
Item Value Threshold Converged?
Maximum Force 0.001060 0.000450 NO
RMS Force 0.000306 0.000300 NO
Maximum Displacement 0.014274 0.001800 NO
RMS Displacement 0.004602 0.001200 NO
Predicted change in Energy=-1.999174D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Jun 27 17:11:25 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.616874 0.933566 -1.906629
2 6 0 -1.314145 1.694948 -3.002889
3 7 0 0.007064 1.626531 -3.361759
4 6 0 1.018054 0.900178 -2.747760
5 6 0 0.592944 0.114699 -1.578720
6 6 0 -0.688292 0.176601 -1.227365
7 8 0 -2.124911 2.344683 -3.591731
8 8 0 2.132526 0.929878 -3.177374
9 1 0 -1.080082 -0.364876 -0.387670
10 6 0 1.631897 -0.702055 -0.863672
11 1 0 2.081380 -1.427120 -1.532697
12 1 0 2.431460 -0.070694 -0.492988
13 1 0 1.195644 -1.232483 -0.024772
14 1 0 0.268957 2.164450 -4.161064
15 1 0 -2.568850 0.956109 -1.617971
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.368625 0.000000
3 N 2.287964 1.370788 0.000000
4 C 2.766128 2.477075 1.388051 0.000000
5 C 2.379362 2.856997 2.410004 1.471173 0.000000
6 C 1.377193 2.418586 2.672350 2.397245 1.329980
7 O 2.255864 1.194250 2.261404 3.560493 4.051146
8 O 3.958890 3.534871 2.244306 1.194779 2.364429
9 H 2.069138 3.337219 3.740694 3.401847 2.108935
10 C 3.783851 4.359018 3.781909 2.548283 1.502599
11 H 4.403379 4.841318 4.119834 2.832553 2.143540
12 H 4.404081 4.842174 4.121665 2.832721 2.143204
13 H 4.017887 4.872174 4.552161 3.463300 2.143106
14 H 3.186520 2.016931 0.998415 2.038862 3.312846
15 H 0.995033 2.009520 3.182075 3.761042 3.272072
6 7 8 9 10
6 C 0.000000
7 O 3.514923 0.000000
8 O 3.510979 4.505456 0.000000
9 H 1.073212 4.324279 4.447436 0.000000
10 C 2.507505 5.553245 2.875249 2.774004 0.000000
11 H 3.215000 6.013235 2.874546 3.526229 1.084135
12 H 3.214547 6.016376 2.880354 3.525416 1.084124
13 H 2.642151 6.045279 3.936046 2.462390 1.084170
14 H 3.670757 2.467231 2.442274 4.738765 4.576817
15 H 2.072850 2.453763 4.953319 2.339887 4.578728
11 12 13 14 15
11 H 0.000000
12 H 1.744547 0.000000
13 H 1.759617 1.759608 0.000000
14 H 4.805472 4.809061 5.432018 0.000000
15 H 5.226059 5.227142 4.636770 3.997569 0.000000
Stoichiometry C5H6N2O2
Framework group C1[X(C5H6N2O2)]
Deg. of freedom 39
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 1.109216 -1.234540 0.000056
2 6 0 1.663692 0.016732 -0.003029
3 7 0 0.731856 1.022089 -0.002438
4 6 0 -0.650764 0.899450 -0.004573
5 6 0 -1.148938 -0.484806 -0.001312
6 6 0 -0.248753 -1.463843 -0.000407
7 8 0 2.842249 0.209589 0.003575
8 8 0 -1.345521 1.871433 0.003181
9 1 0 -0.527709 -2.500165 0.001631
10 6 0 -2.636368 -0.697763 0.001350
11 1 0 -3.090741 -0.240568 0.873053
12 1 0 -3.092780 -0.244808 -0.871488
13 1 0 -2.874765 -1.755393 0.004197
14 1 0 1.095424 1.951951 0.000446
15 1 0 1.756032 -1.990657 0.002611
---------------------------------------------------------------------
Rotational constants (GHZ): 3.2548592 1.4244673 0.9968329
Leave Link 202 at Mon Jun 27 17:11:28 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
There are 147 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 443.0120260748 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
Omega= 0.000000 0.000000 0.000000
Leave Link 301 at Mon Jun 27 17:11:30 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 147 RedAO= T NBF= 147
NBsUse= 147 1.00D-06 NBFU= 147
Leave Link 302 at Mon Jun 27 17:11:33 2005, MaxMem= 131072000 cpu: 0.3
(Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jun 27 17:11:36 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
Initial guess read from the read-write file:
Guess basis will be translated and rotated to current coordinates.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Leave Link 401 at Mon Jun 27 17:11:39 2005, MaxMem= 131072000 cpu: 0.2
(Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 60869787.
IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
LenX= 71850555
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -444.488637544133
DIIS: error= 9.94D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -444.488637544133 IErMin= 1 ErrMin= 9.94D-02
ErrMax= 9.94D-02 EMaxC= 1.00D-01 BMatC= 3.42D+00 BMatP= 3.42D+00
IDIUse=3 WtCom= 5.90D-03 WtEn= 9.94D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.522 Goal= None Shift= 0.000
GapD= 0.522 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.12D-02 MaxDP=6.38D-01 OVMax= 8.42D-01
Cycle 2 Pass 1 IDiag 1:
E= -451.123991316296 Delta-E= -6.635353772163 Rises=F Damp=F
DIIS: error= 2.76D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -451.123991316296 IErMin= 2 ErrMin= 2.76D-02
ErrMax= 2.76D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 3.42D+00
IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01
Coeff-Com: -0.779D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.564D-02 0.101D+01
Gap= 0.712 Goal= None Shift= 0.000
RMSDP=4.83D-03 MaxDP=7.93D-02 DE=-6.64D+00 OVMax= 1.10D-01
Cycle 3 Pass 1 IDiag 1:
E= -451.453180942944 Delta-E= -0.329189626648 Rises=F Damp=F
DIIS: error= 1.24D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -451.453180942944 IErMin= 3 ErrMin= 1.24D-02
ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 6.05D-02 BMatP= 3.07D-01
IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
Coeff-Com: -0.816D-01 0.250D+00 0.831D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.715D-01 0.219D+00 0.852D+00
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=1.76D-03 MaxDP=3.97D-02 DE=-3.29D-01 OVMax= 3.97D-02
Cycle 4 Pass 1 IDiag 1:
E= -451.504402871891 Delta-E= -0.051221928947 Rises=F Damp=F
DIIS: error= 6.94D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -451.504402871891 IErMin= 4 ErrMin= 6.94D-03
ErrMax= 6.94D-03 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 6.05D-02
IDIUse=3 WtCom= 9.31D-01 WtEn= 6.94D-02
Coeff-Com: -0.501D-02-0.202D-01 0.150D+00 0.876D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.467D-02-0.188D-01 0.139D+00 0.884D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=6.15D-04 MaxDP=1.59D-02 DE=-5.12D-02 OVMax= 1.98D-02
Cycle 5 Pass 1 IDiag 1:
E= -451.508575243678 Delta-E= -0.004172371786 Rises=F Damp=F
DIIS: error= 2.19D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -451.508575243678 IErMin= 5 ErrMin= 2.19D-03
ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 9.23D-04 BMatP= 4.12D-03
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02
Coeff-Com: 0.590D-02-0.322D-01-0.482D-01 0.316D+00 0.759D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.577D-02-0.315D-01-0.471D-01 0.309D+00 0.764D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.64D-04 MaxDP=7.20D-03 DE=-4.17D-03 OVMax= 7.41D-03
Cycle 6 Pass 1 IDiag 1:
E= -451.509502904161 Delta-E= -0.000927660484 Rises=F Damp=F
DIIS: error= 6.79D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -451.509502904161 IErMin= 6 ErrMin= 6.79D-04
ErrMax= 6.79D-04 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 9.23D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03
Coeff-Com: 0.997D-04 0.226D-02-0.146D-01-0.866D-01-0.925D-01 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.990D-04 0.224D-02-0.145D-01-0.860D-01-0.919D-01 0.119D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.26D-04 MaxDP=2.74D-03 DE=-9.28D-04 OVMax= 3.93D-03
Cycle 7 Pass 1 IDiag 1:
E= -451.509620240026 Delta-E= -0.000117335864 Rises=F Damp=F
DIIS: error= 2.50D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -451.509620240026 IErMin= 7 ErrMin= 2.50D-04
ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 4.21D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
Coeff-Com: -0.558D-03 0.359D-02 0.189D-02-0.398D-01-0.993D-01 0.172D+00
Coeff-Com: 0.962D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.556D-03 0.358D-02 0.189D-02-0.397D-01-0.991D-01 0.172D+00
Coeff: 0.962D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=4.42D-05 MaxDP=1.05D-03 DE=-1.17D-04 OVMax= 1.24D-03
Cycle 8 Pass 1 IDiag 1:
E= -451.509636301702 Delta-E= -0.000016061677 Rises=F Damp=F
DIIS: error= 9.75D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -451.509636301702 IErMin= 8 ErrMin= 9.75D-05
ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 8.92D-07 BMatP= 7.51D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.271D-04-0.859D-04 0.164D-02 0.130D-01 0.915D-02-0.156D+00
Coeff-Com: -0.363D-01 0.117D+01
Coeff: -0.271D-04-0.859D-04 0.164D-02 0.130D-01 0.915D-02-0.156D+00
Coeff: -0.363D-01 0.117D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.09D-05 MaxDP=5.39D-04 DE=-1.61D-05 OVMax= 1.08D-03
Cycle 9 Pass 1 IDiag 1:
E= -451.509639433354 Delta-E= -0.000003131652 Rises=F Damp=F
DIIS: error= 3.18D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -451.509639433354 IErMin= 9 ErrMin= 3.18D-05
ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 8.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.777D-05-0.293D-03 0.244D-03 0.577D-02 0.872D-02-0.363D-01
Coeff-Com: -0.144D+00 0.203D+00 0.962D+00
Coeff: 0.777D-05-0.293D-03 0.244D-03 0.577D-02 0.872D-02-0.363D-01
Coeff: -0.144D+00 0.203D+00 0.962D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=7.49D-06 MaxDP=1.86D-04 DE=-3.13D-06 OVMax= 2.80D-04
Cycle 10 Pass 1 IDiag 1:
E= -451.509639845424 Delta-E= -0.000000412070 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -451.509639845424 IErMin=10 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.82D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-04-0.329D-04-0.258D-03-0.146D-02-0.870D-03 0.259D-01
Coeff-Com: -0.161D-01-0.148D+00 0.188D-01 0.112D+01
Coeff: 0.104D-04-0.329D-04-0.258D-03-0.146D-02-0.870D-03 0.259D-01
Coeff: -0.161D-01-0.148D+00 0.188D-01 0.112D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.76D-06 MaxDP=5.74D-05 DE=-4.12D-07 OVMax= 1.72D-04
Cycle 11 Pass 1 IDiag 1:
E= -451.509639901600 Delta-E= -0.000000056176 Rises=F Damp=F
DIIS: error= 2.97D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -451.509639901600 IErMin=11 ErrMin= 2.97D-06
ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 1.81D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.208D-05 0.188D-04-0.421D-04-0.732D-03-0.109D-02 0.685D-02
Coeff-Com: 0.119D-01-0.285D-01-0.121D+00 0.157D+00 0.975D+00
Coeff: 0.208D-05 0.188D-04-0.421D-04-0.732D-03-0.109D-02 0.685D-02
Coeff: 0.119D-01-0.285D-01-0.121D+00 0.157D+00 0.975D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=7.30D-07 MaxDP=1.34D-05 DE=-5.62D-08 OVMax= 3.92D-05
Cycle 12 Pass 1 IDiag 1:
E= -451.509639906743 Delta-E= -0.000000005143 Rises=F Damp=F
DIIS: error= 1.17D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -451.509639906743 IErMin=12 ErrMin= 1.17D-06
ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 2.28D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-05 0.632D-05 0.342D-04 0.381D-04-0.141D-03-0.190D-02
Coeff-Com: 0.361D-02 0.137D-01-0.340D-01-0.104D+00 0.164D+00 0.959D+00
Coeff: -0.109D-05 0.632D-05 0.342D-04 0.381D-04-0.141D-03-0.190D-02
Coeff: 0.361D-02 0.137D-01-0.340D-01-0.104D+00 0.164D+00 0.959D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=3.10D-07 MaxDP=5.61D-06 DE=-5.14D-09 OVMax= 1.72D-05
Cycle 13 Pass 1 IDiag 1:
E= -451.509639907394 Delta-E= -0.000000000651 Rises=F Damp=F
DIIS: error= 3.80D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -451.509639907394 IErMin=13 ErrMin= 3.80D-07
ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.04D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.339D-06-0.179D-05 0.100D-04 0.724D-04 0.103D-03-0.818D-03
Coeff-Com: -0.106D-02 0.521D-02 0.821D-02-0.194D-01-0.859D-01 0.668D-01
Coeff-Com: 0.103D+01
Coeff: -0.339D-06-0.179D-05 0.100D-04 0.724D-04 0.103D-03-0.818D-03
Coeff: -0.106D-02 0.521D-02 0.821D-02-0.194D-01-0.859D-01 0.668D-01
Coeff: 0.103D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=6.87D-08 MaxDP=1.41D-06 DE=-6.51D-10 OVMax= 4.25D-06
Cycle 14 Pass 1 IDiag 1:
E= -451.509639907446 Delta-E= -0.000000000052 Rises=F Damp=F
DIIS: error= 1.38D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -451.509639907446 IErMin=14 ErrMin= 1.38D-07
ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 2.32D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.820D-07-0.747D-06-0.144D-05-0.797D-06 0.347D-04 0.102D-03
Coeff-Com: -0.589D-03-0.651D-03 0.375D-02 0.906D-02-0.311D-01-0.101D+00
Coeff-Com: 0.174D+00 0.946D+00
Coeff: 0.820D-07-0.747D-06-0.144D-05-0.797D-06 0.347D-04 0.102D-03
Coeff: -0.589D-03-0.651D-03 0.375D-02 0.906D-02-0.311D-01-0.101D+00
Coeff: 0.174D+00 0.946D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=3.11D-08 MaxDP=4.94D-07 DE=-5.23D-11 OVMax= 1.57D-06
Cycle 15 Pass 1 IDiag 1:
E= -451.509639907454 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 3.66D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -451.509639907454 IErMin=15 ErrMin= 3.66D-08
ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 3.65D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.338D-07 0.202D-06-0.803D-06-0.902D-05-0.894D-05 0.787D-04
Coeff-Com: 0.156D-03-0.402D-03-0.162D-02 0.209D-02 0.124D-01 0.137D-02
Coeff-Com: -0.118D+00-0.131D+00 0.124D+01
Coeff: 0.338D-07 0.202D-06-0.803D-06-0.902D-05-0.894D-05 0.787D-04
Coeff: 0.156D-03-0.402D-03-0.162D-02 0.209D-02 0.124D-01 0.137D-02
Coeff: -0.118D+00-0.131D+00 0.124D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.17D-08 MaxDP=2.17D-07 DE=-7.73D-12 OVMax= 5.56D-07
Cycle 16 Pass 1 IDiag 1:
E= -451.509639907455 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.23D-08 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -451.509639907455 IErMin=16 ErrMin= 1.23D-08
ErrMax= 1.23D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 3.02D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.201D-07 0.786D-07 0.251D-06 0.247D-06-0.128D-05-0.174D-04
Coeff-Com: 0.416D-04 0.117D-03-0.306D-03-0.749D-03 0.139D-02 0.793D-02
Coeff-Com: -0.517D-03-0.736D-01-0.127D+00 0.119D+01
Coeff: -0.201D-07 0.786D-07 0.251D-06 0.247D-06-0.128D-05-0.174D-04
Coeff: 0.416D-04 0.117D-03-0.306D-03-0.749D-03 0.139D-02 0.793D-02
Coeff: -0.517D-03-0.736D-01-0.127D+00 0.119D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=3.60D-09 MaxDP=6.71D-08 DE=-4.55D-13 OVMax= 1.67D-07
SCF Done: E(RHF) = -451.509639907 A.U. after 16 cycles
Convg = 0.3605D-08 -V/T = 2.0017
S**2 = 0.0000
KE= 4.507377907848D+02 PE=-1.944716254635D+03 EE= 5.994567978677D+02
Leave Link 502 at Mon Jun 27 17:12:09 2005, MaxMem= 131072000 cpu: 27.1
(Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Jun 27 17:12:12 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Jun 27 17:12:15 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Jun 27 17:13:00 2005, MaxMem= 131072000 cpu: 42.7
(Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
Dipole =-4.24132855D-01-1.75445479D+00-8.85947776D-03
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000026837 0.000846545 -0.000032529
2 6 -0.000119825 -0.001715638 -0.000518897
3 7 0.000539739 0.000562358 0.000628256
4 6 -0.001082911 -0.001366655 -0.001066918
5 6 0.000119493 0.000481789 0.000309849
6 6 0.000027730 -0.000157417 0.000038293
7 8 0.000061093 0.000688567 0.000231663
8 8 0.000433877 0.000622180 0.000352085
9 1 0.000030518 -0.000077241 -0.000030446
10 6 0.000324422 -0.000065648 0.000134045
11 1 -0.000160727 0.000098773 -0.000090892
12 1 -0.000082953 0.000059796 -0.000025884
13 1 -0.000078995 0.000041394 -0.000015207
14 1 -0.000055489 0.000035357 0.000013103
15 1 0.000070864 -0.000054161 0.000073476
-------------------------------------------------------------------
Cartesian Forces: Max 0.001715638 RMS 0.000493133
Leave Link 716 at Mon Jun 27 17:13:03 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000458820 RMS 0.000188895
Search for a local minimum.
Step number 4 out of a maximum of 79
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 4 3
Trust test=-1.27D-01 RLast= 3.58D-02 DXMaxT set to 2.12D-01
Eigenvalues --- 0.00237 0.01435 0.01835 0.01930 0.01957
Eigenvalues --- 0.02004 0.02044 0.02350 0.02572 0.05321
Eigenvalues --- 0.06925 0.06982 0.15138 0.15940 0.16000
Eigenvalues --- 0.16000 0.16176 0.16218 0.20879 0.22381
Eigenvalues --- 0.23453 0.24807 0.24988 0.25443 0.28479
Eigenvalues --- 0.35272 0.37207 0.37231 0.37240 0.37407
Eigenvalues --- 0.45384 0.47471 0.47679 0.47763 0.49191
Eigenvalues --- 0.50290 0.55387 0.86816 0.955701000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-9.20568218D-06.
Quartic linear search produced a step of -0.52987.
Iteration 1 RMS(Cart)= 0.00217055 RMS(Int)= 0.00000901
Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000101
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.58633 -0.00028 0.00073 -0.00153 -0.00080 2.58553
R2 2.60252 0.00014 -0.00119 0.00178 0.00059 2.60311
R3 1.88034 -0.00005 -0.00004 -0.00003 -0.00007 1.88027
R4 2.59041 -0.00008 -0.00049 0.00031 -0.00018 2.59024
R5 2.25681 0.00022 0.00004 0.00013 0.00018 2.25698
R6 2.62304 -0.00046 -0.00014 -0.00051 -0.00066 2.62238
R7 1.88673 -0.00001 -0.00004 0.00004 0.00000 1.88673
R8 2.78011 -0.00013 -0.00184 0.00173 -0.00010 2.78001
R9 2.25781 0.00029 -0.00014 0.00068 0.00054 2.25835
R10 2.51330 -0.00005 0.00106 -0.00142 -0.00036 2.51294
R11 2.83950 -0.00007 -0.00071 0.00140 0.00069 2.84019
R12 2.02808 0.00000 0.00018 -0.00029 -0.00011 2.02796
R13 2.04872 -0.00008 -0.00007 -0.00006 -0.00013 2.04859
R14 2.04870 -0.00004 -0.00003 -0.00007 -0.00010 2.04859
R15 2.04878 0.00000 0.00006 -0.00014 -0.00007 2.04871
A1 2.15520 -0.00008 -0.00023 -0.00001 -0.00024 2.15496
A2 2.01682 0.00014 0.00001 0.00052 0.00052 2.01735
A3 2.11116 -0.00006 0.00022 -0.00051 -0.00029 2.11087
A4 1.97700 0.00012 0.00012 0.00015 0.00026 1.97726
A5 2.15010 0.00006 0.00008 -0.00011 -0.00003 2.15006
A6 2.15605 -0.00018 -0.00018 -0.00001 -0.00019 2.15586
A7 2.22979 -0.00003 -0.00008 -0.00002 -0.00010 2.22969
A8 2.02141 -0.00004 0.00018 -0.00057 -0.00039 2.02103
A9 2.03198 0.00007 -0.00010 0.00059 0.00049 2.03247
A10 2.00471 0.00008 0.00007 0.00018 0.00025 2.00496
A11 2.10288 -0.00005 -0.00029 0.00017 -0.00012 2.10276
A12 2.17553 -0.00003 0.00025 -0.00032 -0.00007 2.17546
A13 2.05268 0.00001 0.00042 -0.00065 -0.00023 2.05245
A14 2.05846 -0.00011 0.00169 -0.00226 -0.00057 2.05789
A15 2.17205 0.00010 -0.00211 0.00290 0.00079 2.17285
A16 2.14698 -0.00010 -0.00030 0.00036 0.00006 2.14704
A17 2.00102 0.00010 0.00025 0.00024 0.00049 2.00151
A18 2.13518 0.00000 0.00005 -0.00060 -0.00055 2.13463
A19 1.93535 -0.00024 -0.00047 -0.00023 -0.00070 1.93465
A20 1.93489 -0.00007 -0.00047 0.00026 -0.00021 1.93469
A21 1.93471 -0.00007 -0.00124 0.00130 0.00006 1.93476
A22 1.86995 0.00016 0.00089 -0.00043 0.00046 1.87041
A23 1.89349 0.00014 0.00074 -0.00052 0.00023 1.89371
A24 1.89349 0.00009 0.00067 -0.00046 0.00021 1.89370
D1 0.00333 -0.00018 -0.00123 -0.00217 -0.00340 -0.00007
D2 3.13540 0.00039 0.00619 0.00090 0.00709 -3.14069
D3 -3.13838 -0.00020 -0.00207 -0.00182 -0.00390 3.14091
D4 -0.00631 0.00037 0.00535 0.00124 0.00660 0.00028
D5 -0.00233 0.00012 0.00074 0.00105 0.00179 -0.00054
D6 3.14091 0.00001 -0.00069 0.00097 0.00028 3.14119
D7 3.13939 0.00015 0.00163 0.00068 0.00231 -3.14148
D8 -0.00055 0.00004 0.00019 0.00060 0.00080 0.00025
D9 -0.00492 0.00031 0.00396 0.00198 0.00595 0.00103
D10 3.13595 0.00030 0.00354 0.00216 0.00570 -3.14153
D11 -3.13695 -0.00026 -0.00349 -0.00110 -0.00458 -3.14154
D12 0.00392 -0.00028 -0.00392 -0.00091 -0.00483 -0.00091
D13 0.00489 -0.00035 -0.00558 -0.00060 -0.00617 -0.00128
D14 3.13489 0.00030 0.00378 0.00213 0.00591 3.14080
D15 -3.13598 -0.00034 -0.00515 -0.00078 -0.00593 3.14128
D16 -0.00598 0.00032 0.00420 0.00195 0.00616 0.00018
D17 -0.00311 0.00024 0.00440 -0.00073 0.00367 0.00056
D18 3.13804 0.00026 0.00477 -0.00073 0.00404 -3.14110
D19 -3.13256 -0.00044 -0.00540 -0.00359 -0.00899 -3.14155
D20 0.00859 -0.00042 -0.00503 -0.00359 -0.00862 -0.00002
D21 0.00210 -0.00015 -0.00237 0.00052 -0.00185 0.00026
D22 -3.14126 -0.00003 -0.00083 0.00061 -0.00022 -3.14148
D23 -3.13902 -0.00017 -0.00276 0.00052 -0.00224 -3.14126
D24 0.00080 -0.00005 -0.00122 0.00061 -0.00061 0.00019
D25 -1.03672 -0.00002 -0.00141 0.00124 -0.00018 -1.03689
D26 1.03816 -0.00002 -0.00091 0.00072 -0.00019 1.03797
D27 -3.14103 0.00000 -0.00121 0.00118 -0.00003 -3.14106
D28 2.10440 0.00000 -0.00102 0.00124 0.00022 2.10462
D29 -2.10391 0.00000 -0.00052 0.00073 0.00020 -2.10370
D30 0.00010 0.00003 -0.00082 0.00118 0.00037 0.00046
Item Value Threshold Converged?
Maximum Force 0.000459 0.000450 NO
RMS Force 0.000189 0.000300 YES
Maximum Displacement 0.007195 0.001800 NO
RMS Displacement 0.002171 0.001200 NO
Predicted change in Energy=-1.397857D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Jun 27 17:13:05 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.617420 0.933083 -1.907569
2 6 0 -1.314639 1.692331 -3.004766
3 7 0 0.006855 1.625034 -3.362441
4 6 0 1.016721 0.896370 -2.750116
5 6 0 0.592089 0.112988 -1.579566
6 6 0 -0.688913 0.175554 -1.228197
7 8 0 -2.123656 2.348062 -3.589543
8 8 0 2.133158 0.932248 -3.174929
9 1 0 -1.080073 -0.364703 -0.387500
10 6 0 1.632307 -0.701898 -0.863460
11 1 0 2.081359 -1.427654 -1.531911
12 1 0 2.431557 -0.069147 -0.494635
13 1 0 1.197001 -1.231123 -0.023360
14 1 0 0.269288 2.165825 -4.159627
15 1 0 -2.568864 0.957444 -1.617440
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.368201 0.000000
3 N 2.287732 1.370696 0.000000
4 C 2.765851 2.476618 1.387704 0.000000
5 C 2.379511 2.856769 2.409860 1.471118 0.000000
6 C 1.377506 2.418335 2.672094 2.396873 1.329789
7 O 2.255543 1.194343 2.261287 3.560058 4.051029
8 O 3.958919 3.534684 2.244166 1.195067 2.364586
9 H 2.069686 3.337138 3.740420 3.401295 2.108396
10 C 3.784713 4.359130 3.781747 2.548113 1.502964
11 H 4.403994 4.841117 4.119868 2.831708 2.143309
12 H 4.403982 4.841234 4.119920 2.832168 2.143336
13 H 4.019328 4.872751 4.552312 3.463225 2.143439
14 H 3.186077 2.016613 0.998415 2.038846 3.312862
15 H 0.994995 2.009431 3.181986 3.760732 3.272027
6 7 8 9 10
6 C 0.000000
7 O 3.514859 0.000000
8 O 3.510903 4.505208 0.000000
9 H 1.073152 4.324493 4.447100 0.000000
10 C 2.508190 5.553471 2.874748 2.774390 0.000000
11 H 3.215109 6.014319 2.875992 3.526215 1.084065
12 H 3.214859 6.014259 2.876770 3.525673 1.084069
13 H 2.643301 6.046072 3.935601 2.463401 1.084130
14 H 3.670506 2.466655 2.442408 4.738490 4.576721
15 H 2.072940 2.453817 4.953324 2.340368 4.579491
11 12 13 14 15
11 H 0.000000
12 H 1.744741 0.000000
13 H 1.759671 1.759664 0.000000
14 H 4.806411 4.806524 5.432183 0.000000
15 H 5.226910 5.226737 4.638173 3.997250 0.000000
Stoichiometry C5H6N2O2
Framework group C1[X(C5H6N2O2)]
Deg. of freedom 39
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 -1.109738 -1.234337 -0.000366
2 6 0 -1.663529 0.016778 -0.000289
3 7 0 -0.731606 1.021928 0.000384
4 6 0 0.650640 0.898970 -0.000163
5 6 0 1.148785 -0.485241 0.000064
6 6 0 0.248500 -1.463928 0.000098
7 8 0 -2.842127 0.210066 0.000208
8 8 0 1.345684 1.871132 -0.000261
9 1 0 0.527770 -2.500105 0.000359
10 6 0 2.636696 -0.697420 0.000148
11 1 0 3.091443 -0.241619 -0.872004
12 1 0 3.091285 -0.242291 0.872737
13 1 0 2.875741 -1.754868 -0.000229
14 1 0 -1.095395 1.951707 0.000522
15 1 0 -1.756443 -1.990504 -0.000232
---------------------------------------------------------------------
Rotational constants (GHZ): 3.2556735 1.4244075 0.9968780
Leave Link 202 at Mon Jun 27 17:13:08 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
There are 147 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 443.0235591502 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
Omega= 0.000000 0.000000 0.000000
Leave Link 301 at Mon Jun 27 17:13:11 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 147 RedAO= T NBF= 147
NBsUse= 147 1.00D-06 NBFU= 147
Leave Link 302 at Mon Jun 27 17:13:14 2005, MaxMem= 131072000 cpu: 0.3
(Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jun 27 17:13:17 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
Initial guess read from the read-write file:
Guess basis will be translated and rotated to current coordinates.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Leave Link 401 at Mon Jun 27 17:13:19 2005, MaxMem= 131072000 cpu: 0.2
(Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 60869787.
IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
LenX= 71850555
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -444.487810366064
DIIS: error= 9.95D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -444.487810366064 IErMin= 1 ErrMin= 9.95D-02
ErrMax= 9.95D-02 EMaxC= 1.00D-01 BMatC= 3.42D+00 BMatP= 3.42D+00
IDIUse=3 WtCom= 5.19D-03 WtEn= 9.95D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.522 Goal= None Shift= 0.000
GapD= 0.522 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.13D-02 MaxDP=6.38D-01 OVMax= 8.42D-01
Cycle 2 Pass 1 IDiag 1:
E= -451.123812044505 Delta-E= -6.636001678441 Rises=F Damp=F
DIIS: error= 2.77D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -451.123812044505 IErMin= 2 ErrMin= 2.77D-02
ErrMax= 2.77D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 3.42D+00
IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01
Coeff-Com: -0.758D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.548D-02 0.101D+01
Gap= 0.712 Goal= None Shift= 0.000
RMSDP=4.83D-03 MaxDP=7.93D-02 DE=-6.64D+00 OVMax= 1.10D-01
Cycle 3 Pass 1 IDiag 1:
E= -451.453061048047 Delta-E= -0.329249003542 Rises=F Damp=F
DIIS: error= 1.24D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -451.453061048047 IErMin= 3 ErrMin= 1.24D-02
ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 3.07D-01
IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
Coeff-Com: -0.817D-01 0.250D+00 0.831D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.715D-01 0.219D+00 0.852D+00
Gap= 0.471 Goal= None Shift= 0.000
RMSDP=1.77D-03 MaxDP=3.99D-02 DE=-3.29D-01 OVMax= 3.97D-02
Cycle 4 Pass 1 IDiag 1:
E= -451.504386030798 Delta-E= -0.051324982751 Rises=F Damp=F
DIIS: error= 6.97D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -451.504386030798 IErMin= 4 ErrMin= 6.97D-03
ErrMax= 6.97D-03 EMaxC= 1.00D-01 BMatC= 4.15D-03 BMatP= 6.06D-02
IDIUse=3 WtCom= 9.30D-01 WtEn= 6.97D-02
Coeff-Com: -0.508D-02-0.201D-01 0.150D+00 0.875D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.472D-02-0.187D-01 0.140D+00 0.884D+00
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=6.17D-04 MaxDP=1.59D-02 DE=-5.13D-02 OVMax= 1.97D-02
Cycle 5 Pass 1 IDiag 1:
E= -451.508585930185 Delta-E= -0.004199899387 Rises=F Damp=F
DIIS: error= 2.20D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -451.508585930185 IErMin= 5 ErrMin= 2.20D-03
ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 9.26D-04 BMatP= 4.15D-03
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
Coeff-Com: 0.590D-02-0.322D-01-0.482D-01 0.315D+00 0.760D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.578D-02-0.315D-01-0.472D-01 0.308D+00 0.765D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=2.65D-04 MaxDP=7.22D-03 DE=-4.20D-03 OVMax= 7.43D-03
Cycle 6 Pass 1 IDiag 1:
E= -451.509517503676 Delta-E= -0.000931573491 Rises=F Damp=F
DIIS: error= 6.80D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -451.509517503676 IErMin= 6 ErrMin= 6.80D-04
ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 9.26D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03
Coeff-Com: 0.101D-03 0.226D-02-0.146D-01-0.865D-01-0.930D-01 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.100D-03 0.225D-02-0.145D-01-0.859D-01-0.924D-01 0.119D+01
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.26D-04 MaxDP=2.75D-03 DE=-9.32D-04 OVMax= 3.96D-03
Cycle 7 Pass 1 IDiag 1:
E= -451.509635619298 Delta-E= -0.000118115622 Rises=F Damp=F
DIIS: error= 2.51D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -451.509635619298 IErMin= 7 ErrMin= 2.51D-04
ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 4.23D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
Coeff-Com: -0.561D-03 0.360D-02 0.191D-02-0.397D-01-0.997D-01 0.172D+00
Coeff-Com: 0.962D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.559D-03 0.359D-02 0.191D-02-0.396D-01-0.995D-01 0.172D+00
Coeff: 0.962D+00
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=4.44D-05 MaxDP=1.05D-03 DE=-1.18D-04 OVMax= 1.24D-03
Cycle 8 Pass 1 IDiag 1:
E= -451.509651825633 Delta-E= -0.000016206334 Rises=F Damp=F
DIIS: error= 9.77D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -451.509651825633 IErMin= 8 ErrMin= 9.77D-05
ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 7.56D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.268D-04-0.880D-04 0.165D-02 0.130D-01 0.923D-02-0.156D+00
Coeff-Com: -0.365D-01 0.117D+01
Coeff: -0.268D-04-0.880D-04 0.165D-02 0.130D-01 0.923D-02-0.156D+00
Coeff: -0.365D-01 0.117D+01
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=2.10D-05 MaxDP=5.41D-04 DE=-1.62D-05 OVMax= 1.09D-03
Cycle 9 Pass 1 IDiag 1:
E= -451.509654986088 Delta-E= -0.000003160455 Rises=F Damp=F
DIIS: error= 3.18D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -451.509654986088 IErMin= 9 ErrMin= 3.18D-05
ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 8.99D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.796D-05-0.294D-03 0.245D-03 0.578D-02 0.877D-02-0.364D-01
Coeff-Com: -0.144D+00 0.204D+00 0.962D+00
Coeff: 0.796D-05-0.294D-03 0.245D-03 0.578D-02 0.877D-02-0.364D-01
Coeff: -0.144D+00 0.204D+00 0.962D+00
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=7.52D-06 MaxDP=1.86D-04 DE=-3.16D-06 OVMax= 2.81D-04
Cycle 10 Pass 1 IDiag 1:
E= -451.509655401778 Delta-E= -0.000000415690 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -451.509655401778 IErMin=10 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.83D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-04-0.329D-04-0.260D-03-0.146D-02-0.878D-03 0.260D-01
Coeff-Com: -0.162D-01-0.148D+00 0.196D-01 0.112D+01
Coeff: 0.104D-04-0.329D-04-0.260D-03-0.146D-02-0.878D-03 0.260D-01
Coeff: -0.162D-01-0.148D+00 0.196D-01 0.112D+01
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=2.77D-06 MaxDP=5.77D-05 DE=-4.16D-07 OVMax= 1.72D-04
Cycle 11 Pass 1 IDiag 1:
E= -451.509655458394 Delta-E= -0.000000056617 Rises=F Damp=F
DIIS: error= 2.96D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -451.509655458394 IErMin=11 ErrMin= 2.96D-06
ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 1.82D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.210D-05 0.189D-04-0.426D-04-0.733D-03-0.110D-02 0.687D-02
Coeff-Com: 0.119D-01-0.287D-01-0.120D+00 0.157D+00 0.975D+00
Coeff: 0.210D-05 0.189D-04-0.426D-04-0.733D-03-0.110D-02 0.687D-02
Coeff: 0.119D-01-0.287D-01-0.120D+00 0.157D+00 0.975D+00
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=7.32D-07 MaxDP=1.33D-05 DE=-5.66D-08 OVMax= 3.91D-05
Cycle 12 Pass 1 IDiag 1:
E= -451.509655463575 Delta-E= -0.000000005181 Rises=F Damp=F
DIIS: error= 1.16D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -451.509655463575 IErMin=12 ErrMin= 1.16D-06
ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 2.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-05 0.634D-05 0.344D-04 0.386D-04-0.141D-03-0.191D-02
Coeff-Com: 0.361D-02 0.137D-01-0.338D-01-0.105D+00 0.164D+00 0.959D+00
Coeff: -0.109D-05 0.634D-05 0.344D-04 0.386D-04-0.141D-03-0.191D-02
Coeff: 0.361D-02 0.137D-01-0.338D-01-0.105D+00 0.164D+00 0.959D+00
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=3.12D-07 MaxDP=5.62D-06 DE=-5.18D-09 OVMax= 1.72D-05
Cycle 13 Pass 1 IDiag 1:
E= -451.509655464237 Delta-E= -0.000000000662 Rises=F Damp=F
DIIS: error= 3.76D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -451.509655464237 IErMin=13 ErrMin= 3.76D-07
ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 3.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.342D-06-0.182D-05 0.100D-04 0.729D-04 0.105D-03-0.822D-03
Coeff-Com: -0.107D-02 0.520D-02 0.838D-02-0.195D-01-0.866D-01 0.650D-01
Coeff-Com: 0.103D+01
Coeff: -0.342D-06-0.182D-05 0.100D-04 0.729D-04 0.105D-03-0.822D-03
Coeff: -0.107D-02 0.520D-02 0.838D-02-0.195D-01-0.866D-01 0.650D-01
Coeff: 0.103D+01
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=7.03D-08 MaxDP=1.42D-06 DE=-6.62D-10 OVMax= 4.22D-06
Cycle 14 Pass 1 IDiag 1:
E= -451.509655464293 Delta-E= -0.000000000056 Rises=F Damp=F
DIIS: error= 1.35D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -451.509655464293 IErMin=14 ErrMin= 1.35D-07
ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 2.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.873D-07-0.750D-06-0.159D-05-0.137D-05 0.346D-04 0.111D-03
Coeff-Com: -0.591D-03-0.720D-03 0.379D-02 0.937D-02-0.309D-01-0.103D+00
Coeff-Com: 0.168D+00 0.954D+00
Coeff: 0.873D-07-0.750D-06-0.159D-05-0.137D-05 0.346D-04 0.111D-03
Coeff: -0.591D-03-0.720D-03 0.379D-02 0.937D-02-0.309D-01-0.103D+00
Coeff: 0.168D+00 0.954D+00
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=3.22D-08 MaxDP=4.95D-07 DE=-5.56D-11 OVMax= 1.56D-06
Cycle 15 Pass 1 IDiag 1:
E= -451.509655464301 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 3.79D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -451.509655464301 IErMin=15 ErrMin= 3.79D-08
ErrMax= 3.79D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 3.83D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.346D-07 0.231D-06-0.850D-06-0.951D-05-0.103D-04 0.819D-04
Coeff-Com: 0.178D-03-0.425D-03-0.176D-02 0.201D-02 0.137D-01 0.337D-02
Coeff-Com: -0.130D+00-0.147D+00 0.126D+01
Coeff: 0.346D-07 0.231D-06-0.850D-06-0.951D-05-0.103D-04 0.819D-04
Coeff: 0.178D-03-0.425D-03-0.176D-02 0.201D-02 0.137D-01 0.337D-02
Coeff: -0.130D+00-0.147D+00 0.126D+01
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=2.22D-07 DE=-8.07D-12 OVMax= 5.46D-07
Cycle 16 Pass 1 IDiag 1:
E= -451.509655464302 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.52D-08 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -451.509655464302 IErMin=16 ErrMin= 1.52D-08
ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 3.91D-14 BMatP= 3.55D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.234D-07 0.824D-07 0.303D-06 0.661D-06-0.134D-05-0.225D-04
Coeff-Com: 0.432D-04 0.142D-03-0.276D-03-0.969D-03 0.122D-02 0.919D-02
Coeff-Com: 0.231D-02-0.776D-01-0.169D+00 0.123D+01
Coeff: -0.234D-07 0.824D-07 0.303D-06 0.661D-06-0.134D-05-0.225D-04
Coeff: 0.432D-04 0.142D-03-0.276D-03-0.969D-03 0.122D-02 0.919D-02
Coeff: 0.231D-02-0.776D-01-0.169D+00 0.123D+01
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=4.41D-09 MaxDP=7.01D-08 DE=-1.48D-12 OVMax= 2.27D-07
SCF Done: E(RHF) = -451.509655464 A.U. after 16 cycles
Convg = 0.4406D-08 -V/T = 2.0017
S**2 = 0.0000
KE= 4.507382355014D+02 PE=-1.944739801874D+03 EE= 5.994683517583D+02
Leave Link 502 at Mon Jun 27 17:13:49 2005, MaxMem= 131072000 cpu: 27.1
(Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Jun 27 17:13:52 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Jun 27 17:13:55 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Jun 27 17:14:39 2005, MaxMem= 131072000 cpu: 40.1
(Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
Dipole = 4.24823515D-01-1.75558148D+00-2.26297595D-04
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000041024 -0.000035457 -0.000009860
2 6 0.000047668 -0.000025039 0.000319762
3 7 0.000222344 -0.000127571 -0.000047464
4 6 -0.000040073 0.000165571 -0.000103206
5 6 0.000331130 -0.000038107 -0.000101358
6 6 -0.000172979 -0.000068621 0.000108051
7 8 -0.000021041 0.000061684 -0.000194863
8 8 -0.000152495 -0.000035804 0.000071409
9 1 -0.000061451 -0.000012075 0.000030809
10 6 0.000029221 0.000019297 -0.000018394
11 1 -0.000082831 0.000047800 -0.000057530
12 1 -0.000072949 0.000067837 -0.000042989
13 1 -0.000089568 0.000023301 0.000000415
14 1 -0.000005649 -0.000004372 0.000004877
15 1 0.000027651 -0.000038443 0.000040342
-------------------------------------------------------------------
Cartesian Forces: Max 0.000331130 RMS 0.000105254
Leave Link 716 at Mon Jun 27 17:14:42 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000291837 RMS 0.000078635
Search for a local minimum.
Step number 5 out of a maximum of 79
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 4 3 5
Trust test= 9.32D-01 RLast= 1.64D-02 DXMaxT set to 2.12D-01
Eigenvalues --- 0.00237 0.01435 0.01800 0.01936 0.01964
Eigenvalues --- 0.02005 0.02044 0.02373 0.02583 0.05661
Eigenvalues --- 0.06929 0.06986 0.15237 0.15722 0.16000
Eigenvalues --- 0.16035 0.16200 0.16604 0.19816 0.22549
Eigenvalues --- 0.23386 0.24813 0.25012 0.25810 0.30153
Eigenvalues --- 0.36068 0.37193 0.37232 0.37314 0.37416
Eigenvalues --- 0.44613 0.47476 0.47675 0.47710 0.49410
Eigenvalues --- 0.51262 0.56589 0.87588 0.958261000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.30628233D-06.
Quartic linear search produced a step of -0.06373.
Iteration 1 RMS(Cart)= 0.00057896 RMS(Int)= 0.00000025
Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.58553 0.00005 0.00014 -0.00014 0.00000 2.58553
R2 2.60311 -0.00009 -0.00018 0.00013 -0.00005 2.60306
R3 1.88027 -0.00002 0.00000 -0.00003 -0.00004 1.88023
R4 2.59024 0.00005 -0.00005 0.00012 0.00007 2.59031
R5 2.25698 0.00014 -0.00001 0.00014 0.00013 2.25711
R6 2.62238 -0.00027 0.00002 -0.00055 -0.00053 2.62185
R7 1.88673 -0.00001 0.00000 -0.00001 -0.00001 1.88672
R8 2.78001 -0.00006 -0.00021 0.00015 -0.00006 2.77995
R9 2.25835 -0.00017 -0.00005 -0.00008 -0.00013 2.25822
R10 2.51294 0.00016 0.00015 0.00003 0.00018 2.51311
R11 2.84019 -0.00029 -0.00013 -0.00069 -0.00082 2.83937
R12 2.02796 0.00005 0.00003 0.00008 0.00011 2.02807
R13 2.04859 -0.00003 0.00000 -0.00007 -0.00007 2.04851
R14 2.04859 -0.00003 0.00000 -0.00007 -0.00007 2.04853
R15 2.04871 0.00002 0.00001 0.00004 0.00006 2.04877
A1 2.15496 -0.00002 -0.00001 -0.00002 -0.00003 2.15494
A2 2.01735 0.00007 -0.00003 0.00038 0.00035 2.01769
A3 2.11087 -0.00004 0.00004 -0.00036 -0.00032 2.11055
A4 1.97726 0.00007 0.00000 0.00026 0.00026 1.97753
A5 2.15006 0.00011 0.00001 0.00036 0.00037 2.15043
A6 2.15586 -0.00018 -0.00001 -0.00062 -0.00063 2.15523
A7 2.22969 -0.00003 0.00000 -0.00018 -0.00018 2.22950
A8 2.02103 0.00001 0.00005 -0.00002 0.00003 2.02106
A9 2.03247 0.00002 -0.00004 0.00020 0.00015 2.03262
A10 2.00496 0.00002 -0.00001 0.00004 0.00003 2.00499
A11 2.10276 0.00002 -0.00003 0.00014 0.00011 2.10287
A12 2.17546 -0.00004 0.00003 -0.00017 -0.00014 2.17532
A13 2.05245 0.00009 0.00007 0.00025 0.00031 2.05276
A14 2.05789 -0.00003 0.00024 -0.00046 -0.00022 2.05767
A15 2.17285 -0.00007 -0.00030 0.00021 -0.00009 2.17275
A16 2.14704 -0.00013 -0.00004 -0.00035 -0.00039 2.14665
A17 2.00151 0.00002 0.00000 -0.00003 -0.00003 2.00148
A18 2.13463 0.00011 0.00004 0.00039 0.00043 2.13506
A19 1.93465 -0.00011 -0.00001 -0.00062 -0.00063 1.93402
A20 1.93469 -0.00010 -0.00004 -0.00050 -0.00055 1.93414
A21 1.93476 -0.00008 -0.00015 -0.00024 -0.00039 1.93438
A22 1.87041 0.00011 0.00008 0.00055 0.00063 1.87104
A23 1.89371 0.00010 0.00008 0.00043 0.00050 1.89421
A24 1.89370 0.00010 0.00007 0.00045 0.00051 1.89421
D1 -0.00007 0.00002 0.00007 0.00040 0.00047 0.00040
D2 -3.14069 -0.00004 0.00029 -0.00155 -0.00126 3.14124
D3 3.14091 0.00002 0.00000 0.00067 0.00067 3.14157
D4 0.00028 -0.00003 0.00022 -0.00128 -0.00105 -0.00077
D5 -0.00054 0.00000 -0.00002 0.00020 0.00017 -0.00037
D6 3.14119 0.00000 -0.00010 0.00011 0.00000 3.14119
D7 -3.14148 -0.00001 0.00005 -0.00009 -0.00004 -3.14152
D8 0.00025 -0.00001 -0.00003 -0.00018 -0.00021 0.00004
D9 0.00103 -0.00003 0.00010 -0.00103 -0.00094 0.00009
D10 -3.14153 -0.00002 0.00006 -0.00064 -0.00058 3.14108
D11 -3.14154 0.00003 -0.00013 0.00092 0.00079 -3.14074
D12 -0.00091 0.00004 -0.00016 0.00132 0.00115 0.00024
D13 -0.00128 0.00003 -0.00028 0.00099 0.00071 -0.00057
D14 3.14080 0.00001 0.00008 0.00059 0.00066 3.14147
D15 3.14128 0.00002 -0.00024 0.00059 0.00035 -3.14155
D16 0.00018 0.00000 0.00011 0.00019 0.00030 0.00048
D17 0.00056 0.00000 0.00030 -0.00028 0.00002 0.00057
D18 -3.14110 -0.00001 0.00032 -0.00037 -0.00006 -3.14116
D19 -3.14155 0.00002 -0.00008 0.00014 0.00007 -3.14148
D20 -0.00002 0.00002 -0.00006 0.00005 -0.00001 -0.00003
D21 0.00026 -0.00001 -0.00017 -0.00025 -0.00042 -0.00016
D22 -3.14148 -0.00001 -0.00009 -0.00015 -0.00024 3.14147
D23 -3.14126 -0.00001 -0.00019 -0.00015 -0.00034 3.14159
D24 0.00019 -0.00001 -0.00011 -0.00005 -0.00016 0.00003
D25 -1.03689 0.00000 -0.00016 -0.00027 -0.00043 -1.03733
D26 1.03797 0.00000 -0.00010 -0.00031 -0.00041 1.03756
D27 -3.14106 0.00000 -0.00014 -0.00024 -0.00039 -3.14144
D28 2.10462 0.00000 -0.00014 -0.00038 -0.00051 2.10411
D29 -2.10370 0.00000 -0.00008 -0.00041 -0.00049 -2.10419
D30 0.00046 0.00000 -0.00012 -0.00034 -0.00046 0.00000
Item Value Threshold Converged?
Maximum Force 0.000292 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.001669 0.001800 YES
RMS Displacement 0.000579 0.001200 YES
Predicted change in Energy=-7.138865D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3682 -DE/DX = 0.0001 !
! R2 R(1,6) 1.3775 -DE/DX = -0.0001 !
! R3 R(1,15) 0.995 -DE/DX = 0.0 !
! R4 R(2,3) 1.3707 -DE/DX = 0.0 !
! R5 R(2,7) 1.1943 -DE/DX = 0.0001 !
! R6 R(3,4) 1.3877 -DE/DX = -0.0003 !
! R7 R(3,14) 0.9984 -DE/DX = 0.0 !
! R8 R(4,5) 1.4711 -DE/DX = -0.0001 !
! R9 R(4,8) 1.1951 -DE/DX = -0.0002 !
! R10 R(5,6) 1.3298 -DE/DX = 0.0002 !
! R11 R(5,10) 1.503 -DE/DX = -0.0003 !
! R12 R(6,9) 1.0732 -DE/DX = 0.0001 !
! R13 R(10,11) 1.0841 -DE/DX = 0.0 !
! R14 R(10,12) 1.0841 -DE/DX = 0.0 !
! R15 R(10,13) 1.0841 -DE/DX = 0.0 !
! A1 A(2,1,6) 123.4703 -DE/DX = 0.0 !
! A2 A(2,1,15) 115.5856 -DE/DX = 0.0001 !
! A3 A(6,1,15) 120.9441 -DE/DX = 0.0 !
! A4 A(1,2,3) 113.2889 -DE/DX = 0.0001 !
! A5 A(1,2,7) 123.1895 -DE/DX = 0.0001 !
! A6 A(3,2,7) 123.5216 -DE/DX = -0.0002 !
! A7 A(2,3,4) 127.7517 -DE/DX = 0.0 !
! A8 A(2,3,14) 115.7963 -DE/DX = 0.0 !
! A9 A(4,3,14) 116.452 -DE/DX = 0.0 !
! A10 A(3,4,5) 114.876 -DE/DX = 0.0 !
! A11 A(3,4,8) 120.4793 -DE/DX = 0.0 !
! A12 A(5,4,8) 124.6447 -DE/DX = 0.0 !
! A13 A(4,5,6) 117.5967 -DE/DX = 0.0001 !
! A14 A(4,5,10) 117.9084 -DE/DX = 0.0 !
! A15 A(6,5,10) 124.4949 -DE/DX = -0.0001 !
! A16 A(1,6,5) 123.0163 -DE/DX = -0.0001 !
! A17 A(1,6,9) 114.6783 -DE/DX = 0.0 !
! A18 A(5,6,9) 122.3054 -DE/DX = 0.0001 !
! A19 A(5,10,11) 110.8474 -DE/DX = -0.0001 !
! A20 A(5,10,12) 110.8493 -DE/DX = -0.0001 !
! A21 A(5,10,13) 110.8538 -DE/DX = -0.0001 !
! A22 A(11,10,12) 107.1665 -DE/DX = 0.0001 !
! A23 A(11,10,13) 108.5018 -DE/DX = 0.0001 !
! A24 A(12,10,13) 108.5009 -DE/DX = 0.0001 !
! D1 D(6,1,2,3) -0.0039 -DE/DX = 0.0 !
! D2 D(6,1,2,7) 180.0516 -DE/DX = 0.0 !
! D3 D(15,1,2,3) 179.9606 -DE/DX = 0.0 !
! D4 D(15,1,2,7) 0.0162 -DE/DX = 0.0 !
! D5 D(2,1,6,5) -0.031 -DE/DX = 0.0 !
! D6 D(2,1,6,9) 179.9768 -DE/DX = 0.0 !
! D7 D(15,1,6,5) -179.9937 -DE/DX = 0.0 !
! D8 D(15,1,6,9) 0.0141 -DE/DX = 0.0 !
! D9 D(1,2,3,4) 0.0589 -DE/DX = 0.0 !
! D10 D(1,2,3,14) 180.0037 -DE/DX = 0.0 !
! D11 D(7,2,3,4) -179.9968 -DE/DX = 0.0 !
! D12 D(7,2,3,14) -0.0521 -DE/DX = 0.0 !
! D13 D(2,3,4,5) -0.0733 -DE/DX = 0.0 !
! D14 D(2,3,4,8) 179.9548 -DE/DX = 0.0 !
! D15 D(14,3,4,5) -180.0177 -DE/DX = 0.0 !
! D16 D(14,3,4,8) 0.0103 -DE/DX = 0.0 !
! D17 D(3,4,5,6) 0.0319 -DE/DX = 0.0 !
! D18 D(3,4,5,10) -179.9721 -DE/DX = 0.0 !
! D19 D(8,4,5,6) -179.9974 -DE/DX = 0.0 !
! D20 D(8,4,5,10) -0.0014 -DE/DX = 0.0 !
! D21 D(4,5,6,1) 0.0148 -DE/DX = 0.0 !
! D22 D(4,5,6,9) 180.0064 -DE/DX = 0.0 !
! D23 D(10,5,6,1) 180.0191 -DE/DX = 0.0 !
! D24 D(10,5,6,9) 0.0107 -DE/DX = 0.0 !
! D25 D(4,5,10,11) -59.4096 -DE/DX = 0.0 !
! D26 D(4,5,10,12) 59.471 -DE/DX = 0.0 !
! D27 D(4,5,10,13) -179.9692 -DE/DX = 0.0 !
! D28 D(6,5,10,11) 120.5861 -DE/DX = 0.0 !
! D29 D(6,5,10,12) -120.5333 -DE/DX = 0.0 !
! D30 D(6,5,10,13) 0.0265 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Largest change from initial coordinates is atom 9 0.080 Angstoms.
Leave Link 103 at Mon Jun 27 17:14:45 2005, MaxMem= 131072000 cpu: 0.0
(Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.617420 0.933083 -1.907569
2 6 0 -1.314639 1.692331 -3.004766
3 7 0 0.006855 1.625034 -3.362441
4 6 0 1.016721 0.896370 -2.750116
5 6 0 0.592089 0.112988 -1.579566
6 6 0 -0.688913 0.175554 -1.228197
7 8 0 -2.123656 2.348062 -3.589543
8 8 0 2.133158 0.932248 -3.174929
9 1 0 -1.080073 -0.364703 -0.387500
10 6 0 1.632307 -0.701898 -0.863460
11 1 0 2.081359 -1.427654 -1.531911
12 1 0 2.431557 -0.069147 -0.494635
13 1 0 1.197001 -1.231123 -0.023360
14 1 0 0.269288 2.165825 -4.159627
15 1 0 -2.568864 0.957444 -1.617440
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.368201 0.000000
3 N 2.287732 1.370696 0.000000
4 C 2.765851 2.476618 1.387704 0.000000
5 C 2.379511 2.856769 2.409860 1.471118 0.000000
6 C 1.377506 2.418335 2.672094 2.396873 1.329789
7 O 2.255543 1.194343 2.261287 3.560058 4.051029
8 O 3.958919 3.534684 2.244166 1.195067 2.364586
9 H 2.069686 3.337138 3.740420 3.401295 2.108396
10 C 3.784713 4.359130 3.781747 2.548113 1.502964
11 H 4.403994 4.841117 4.119868 2.831708 2.143309
12 H 4.403982 4.841234 4.119920 2.832168 2.143336
13 H 4.019328 4.872751 4.552312 3.463225 2.143439
14 H 3.186077 2.016613 0.998415 2.038846 3.312862
15 H 0.994995 2.009431 3.181986 3.760732 3.272027
6 7 8 9 10
6 C 0.000000
7 O 3.514859 0.000000
8 O 3.510903 4.505208 0.000000
9 H 1.073152 4.324493 4.447100 0.000000
10 C 2.508190 5.553471 2.874748 2.774390 0.000000
11 H 3.215109 6.014319 2.875992 3.526215 1.084065
12 H 3.214859 6.014259 2.876770 3.525673 1.084069
13 H 2.643301 6.046072 3.935601 2.463401 1.084130
14 H 3.670506 2.466655 2.442408 4.738490 4.576721
15 H 2.072940 2.453817 4.953324 2.340368 4.579491
11 12 13 14 15
11 H 0.000000
12 H 1.744741 0.000000
13 H 1.759671 1.759664 0.000000
14 H 4.806411 4.806524 5.432183 0.000000
15 H 5.226910 5.226737 4.638173 3.997250 0.000000
Stoichiometry C5H6N2O2
Framework group C1[X(C5H6N2O2)]
Deg. of freedom 39
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 -1.109738 -1.234337 -0.000366
2 6 0 -1.663529 0.016778 -0.000289
3 7 0 -0.731606 1.021928 0.000384
4 6 0 0.650640 0.898970 -0.000163
5 6 0 1.148785 -0.485241 0.000064
6 6 0 0.248500 -1.463928 0.000098
7 8 0 -2.842127 0.210066 0.000208
8 8 0 1.345684 1.871132 -0.000261
9 1 0 0.527770 -2.500105 0.000359
10 6 0 2.636696 -0.697420 0.000148
11 1 0 3.091443 -0.241619 -0.872004
12 1 0 3.091285 -0.242291 0.872737
13 1 0 2.875741 -1.754868 -0.000229
14 1 0 -1.095395 1.951707 0.000522
15 1 0 -1.756443 -1.990504 -0.000232
---------------------------------------------------------------------
Rotational constants (GHZ): 3.2556735 1.4244075 0.9968780
Leave Link 202 at Mon Jun 27 17:14:48 2005, MaxMem= 131072000 cpu: 0.1
(Enter /export/home/ak2328/gdvd01+/gdv/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
BldTbl: Degeneracy threshold= 1.00D-02
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.54547 -20.54235 -15.63461 -15.62068 -11.40783
Alpha occ. eigenvalues -- -11.37278 -11.32170 -11.25529 -11.23544 -1.44109
Alpha occ. eigenvalues -- -1.40984 -1.30786 -1.24280 -1.10657 -0.96881
Alpha occ. eigenvalues -- -0.91321 -0.89349 -0.77252 -0.76754 -0.70812
Alpha occ. eigenvalues -- -0.67317 -0.66654 -0.63787 -0.61741 -0.59182
Alpha occ. eigenvalues -- -0.56611 -0.56153 -0.55249 -0.50823 -0.47203
Alpha occ. eigenvalues -- -0.43913 -0.42817 -0.34995
Alpha virt. eigenvalues -- 0.11657 0.19016 0.20237 0.24350 0.25707
Alpha virt. eigenvalues -- 0.28295 0.30074 0.31657 0.36400 0.38789
Alpha virt. eigenvalues -- 0.39944 0.42449 0.44458 0.48737 0.51512
Alpha virt. eigenvalues -- 0.53682 0.56425 0.66320 0.68550 0.71983
Alpha virt. eigenvalues -- 0.74234 0.74503 0.78396 0.79028 0.81336
Alpha virt. eigenvalues -- 0.84729 0.86107 0.90033 0.93479 0.95753
Alpha virt. eigenvalues -- 0.96433 0.98942 0.99415 1.02284 1.04485
Alpha virt. eigenvalues -- 1.07027 1.10328 1.10862 1.11533 1.15069
Alpha virt. eigenvalues -- 1.16870 1.17795 1.19527 1.23101 1.27965
Alpha virt. eigenvalues -- 1.28400 1.31844 1.34271 1.34767 1.38076
Alpha virt. eigenvalues -- 1.40366 1.43657 1.46038 1.51771 1.58461
Alpha virt. eigenvalues -- 1.59379 1.65239 1.66117 1.68068 1.69738
Alpha virt. eigenvalues -- 1.71877 1.71967 1.81167 1.83444 1.87489
Alpha virt. eigenvalues -- 2.02690 2.07169 2.07671 2.08717 2.09824
Alpha virt. eigenvalues -- 2.12295 2.14779 2.15717 2.19953 2.21653
Alpha virt. eigenvalues -- 2.28554 2.29522 2.32704 2.33791 2.41977
Alpha virt. eigenvalues -- 2.46429 2.48692 2.50809 2.56398 2.60347
Alpha virt. eigenvalues -- 2.64861 2.66384 2.66529 2.69474 2.73313
Alpha virt. eigenvalues -- 2.77399 2.91047 2.95982 3.00492 3.01076
Alpha virt. eigenvalues -- 3.01396 3.03943 3.17752 3.19411 3.24447
Alpha virt. eigenvalues -- 3.35662 3.38841 3.41801 3.63869 3.83232
Alpha virt. eigenvalues -- 4.34722 4.39544 4.44923 4.57794 4.59863
Alpha virt. eigenvalues -- 4.71930 4.88597 5.03695 5.12229
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 7.331196 0.289495 -0.128487 -0.008413 -0.042390 0.237042
2 C 0.289495 3.773665 0.279619 -0.013154 0.000577 -0.033663
3 N -0.128487 0.279619 7.534769 0.238989 -0.116577 -0.000911
4 C -0.008413 -0.013154 0.238989 4.000224 0.389534 -0.049806
5 C -0.042390 0.000577 -0.116577 0.389534 5.232368 0.629141
6 C 0.237042 -0.033663 -0.000911 -0.049806 0.629141 4.753821
7 O -0.095328 0.687217 -0.091899 0.000243 0.000073 0.001559
8 O -0.000053 0.000653 -0.096896 0.652474 -0.093123 0.003331
9 H -0.039164 0.001512 -0.000449 0.001888 -0.021060 0.387176
10 C 0.002645 0.000103 0.003208 -0.034410 0.324177 -0.042733
11 H -0.000028 -0.000004 -0.000016 -0.004070 -0.037234 0.000253
12 H -0.000028 -0.000004 -0.000017 -0.004067 -0.037233 0.000248
13 H 0.000139 -0.000014 -0.000010 0.004194 -0.047687 -0.003700
14 H 0.003815 -0.011830 0.301691 -0.009033 0.005350 -0.000873
15 H 0.318419 -0.008703 0.004308 -0.000159 0.001510 -0.019174
7 8 9 10 11 12
1 N -0.095328 -0.000053 -0.039164 0.002645 -0.000028 -0.000028
2 C 0.687217 0.000653 0.001512 0.000103 -0.000004 -0.000004
3 N -0.091899 -0.096896 -0.000449 0.003208 -0.000016 -0.000017
4 C 0.000243 0.652474 0.001888 -0.034410 -0.004070 -0.004067
5 C 0.000073 -0.093123 -0.021060 0.324177 -0.037234 -0.037233
6 C 0.001559 0.003331 0.387176 -0.042733 0.000253 0.000248
7 O 8.093951 -0.000021 -0.000063 0.000001 0.000000 0.000000
8 O -0.000021 8.102285 -0.000049 0.005589 0.001782 0.001778
9 H -0.000063 -0.000049 0.430529 -0.000828 0.000026 0.000026
10 C 0.000001 0.005589 -0.000828 5.035549 0.393836 0.393822
11 H 0.000000 0.001782 0.000026 0.393836 0.505288 -0.029387
12 H 0.000000 0.001778 0.000026 0.393822 -0.029387 0.505339
13 H 0.000000 0.000200 0.002093 0.397708 -0.025785 -0.025787
14 H 0.003219 0.005050 0.000014 -0.000071 -0.000001 -0.000001
15 H 0.004870 0.000003 -0.002356 -0.000069 0.000001 0.000001
13 14 15
1 N 0.000139 0.003815 0.318419
2 C -0.000014 -0.011830 -0.008703
3 N -0.000010 0.301691 0.004308
4 C 0.004194 -0.009033 -0.000159
5 C -0.047687 0.005350 0.001510
6 C -0.003700 -0.000873 -0.019174
7 O 0.000000 0.003219 0.004870
8 O 0.000200 0.005050 0.000003
9 H 0.002093 0.000014 -0.002356
10 C 0.397708 -0.000071 -0.000069
11 H -0.025785 -0.000001 0.000001
12 H -0.025787 -0.000001 0.000001
13 H 0.533919 0.000002 -0.000004
14 H 0.000002 0.278006 -0.000065
15 H -0.000004 -0.000065 0.281652
Mulliken atomic charges:
1
1 N -0.868861
2 C 1.034530
3 N -0.927322
4 C 0.835565
5 C -0.187426
6 C 0.138289
7 O -0.603821
8 O -0.583002
9 H 0.240705
10 C -0.478526
11 H 0.195338
12 H 0.195307
13 H 0.164732
14 H 0.424727
15 H 0.419766
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.449095
2 C 1.034530
3 N -0.502595
4 C 0.835565
5 C -0.187426
6 C 0.378994
7 O -0.603821
8 O -0.583002
9 H 0.000000
10 C 0.076851
11 H 0.000000
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of Mulliken charges= 0.00000
Entering OneElI...
OneElI was handed 131036850 working-precision words.
Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F
PRISM was handed 130945573 working-precision words and 1110 shell-pairs
Electronic moments (au):
-66.00000000 0.42482352 -1.75558148 -0.00022630
-734.74555769 -340.46709617 -44.13233152 -2.39841353
0.00226760 -0.00003402 96.75080020 -81.88888792
-0.01185563 -281.18804349 118.71954121 -0.09780286
-35.19468757 8.46912198 0.03966765 0.12216619
-17724.61221140 -3988.16336010 -156.77038020 1599.27652988
0.06485539 -717.08844985 0.11802572 -0.06646420
0.00334091 -2368.93352431 -609.84019798 -220.89610035
0.07385155 0.08911171 26.94382954
Electronic spatial extent (au): <R**2>= 1119.3450
Nuclear moments (au):
66.00000000 0.00000000 0.00000000 0.00000000
687.67270950 305.66962649 5.43539309 0.00000000
0.00000000 0.00000000 -47.16929974 54.60538573
0.01130358 246.68214040 -139.53404384 0.09238750
31.75254266 -2.48520637 -0.02976594 -0.12100045
14925.80044931 2983.55153388 14.77167708 -1549.50128606
-0.04337026 679.64556896 -0.09783324 0.06469058
-0.01085966 1794.86145781 185.49320570 1.13640279
-0.06776023 -0.09102153 -14.51818506
Total moments (au):
0.00000000 0.42482352 -1.75558148 -0.00022630
-47.07284819 -34.79746967 -38.69693844 -2.39841353
0.00226760 -0.00003402 49.58150046 -27.28350219
-0.00055205 -34.50590309 -20.81450263 -0.00541535
-3.44214491 5.98391561 0.00990171 0.00116573
-2798.81176209 -1004.61182622 -141.99870312 49.77524383
0.02148514 -37.44288089 0.02019248 -0.00177362
-0.00751875 -574.07206649 -424.34699228 -219.75969756
0.00609132 -0.00190982 12.42564447
Traceless Quadrup. (au):
-6.88376275 5.39161576 1.49214700 -2.39841353
0.00226760 -0.00003402
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.0798 Y= -4.4622 Z= -0.0006 Tot= 4.5910
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -63.3146 YY= -46.8038 ZZ= -52.0487
XY= -3.2259 XZ= 0.0030 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.2589 YY= 7.2519 ZZ= 2.0070
XY= -3.2259 XZ= 0.0030 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 35.2902 YYY= -19.4193 ZZZ= -0.0004 XYY= -24.5600
XXY= -14.8150 XXZ= -0.0039 XZZ= -2.4500 YZZ= 4.2591
YYZ= 0.0070 XYZ= 0.0008
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1054.1666 YYYY= -378.3850 ZZZZ= -53.4835 XXXY= 18.7477
XXXZ= 0.0081 YYYX= -14.1028 YYYZ= 0.0076 ZZZX= -0.0007
ZZZY= -0.0028 XXYY= -216.2230 XXZZ= -159.8294 YYZZ= -82.7720
XXYZ= 0.0023 YYXZ= -0.0007 ZZXY= 4.6801
N-N= 4.430235591502D+02 E-N=-1.944739802242D+03 KE= 4.507382355014D+02
Entering OneElI...
OneElI was handed 130993110 working-precision words.
Calculate electrostatic properties
NBasis = 147 MinDer = 0 MaxDer = 0
NGrid = 15 NMatD = 1
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F
PRISM was handed 130905504 working-precision words and 1070 shell-pairs
--------------------------------------------------------
Center ---- EFG at Nuclei ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.477837 -0.462306 0.940144
2 Atom 0.345337 0.091151 -0.436488
3 Atom -0.429650 -0.417520 0.847169
4 Atom 0.083718 0.422698 -0.506416
5 Atom 0.093415 0.033188 -0.126603
6 Atom 0.012151 0.315310 -0.327461
7 Atom -0.936891 1.414804 -0.477913
8 Atom 0.802685 0.049606 -0.852291
9 Atom 0.114352 -0.290837 0.176486
10 Atom -0.095040 0.033049 0.061991
11 Atom 0.067238 0.080220 -0.147458
12 Atom 0.067303 0.080458 -0.147761
13 Atom 0.126883 -0.293906 0.167023
14 Atom 0.098375 -0.344577 0.246203
15 Atom -0.073302 -0.183779 0.257081
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.039075 -0.000444 0.000400
2 Atom -0.039966 -0.000094 0.000130
3 Atom -0.048485 -0.000014 -0.000822
4 Atom 0.032522 -0.000099 -0.000037
5 Atom 0.041032 0.000028 0.000049
6 Atom 0.130253 0.000023 -0.000094
7 Atom 0.387845 0.000986 0.000347
8 Atom -1.195942 -0.000246 0.000094
9 Atom 0.119207 -0.000036 0.000114
10 Atom 0.043993 -0.000003 -0.000024
11 Atom -0.079272 0.158343 0.161120
12 Atom -0.079120 -0.158365 -0.160962
13 Atom 0.098308 0.000035 -0.000163
14 Atom 0.204129 0.000024 -0.000092
15 Atom -0.300726 0.000040 0.000086
--------------------------------------------------------
---------------------------------------------------------------------------------
Nuclear Quadrupole in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.5099 -19.666 -7.017 -6.560 0.7730 -0.6345 0.0004
1 N(14) Bbb -0.4302 -16.593 -5.921 -5.535 0.6345 0.7730 0.0000
Bcc 0.9401 36.259 12.938 12.095 -0.0003 0.0003 1.0000
Baa -0.4365 -58.572 -20.900 -19.538 0.0001 -0.0002 1.0000
2 C(13) Bbb 0.0850 11.408 4.071 3.805 0.1517 0.9884 0.0002
Bcc 0.3515 47.164 16.829 15.732 0.9884 -0.1517 -0.0001
Baa -0.4724 -18.221 -6.502 -6.078 0.7497 0.6618 0.0004
3 N(14) Bbb -0.3747 -14.452 -5.157 -4.821 -0.6618 0.7497 0.0005
Bcc 0.8472 32.673 11.659 10.899 0.0000 -0.0007 1.0000
Baa -0.5064 -67.956 -24.248 -22.668 0.0002 0.0000 1.0000
4 C(13) Bbb 0.0806 10.819 3.861 3.609 0.9955 -0.0946 -0.0002
Bcc 0.4258 57.137 20.388 19.059 0.0946 0.9955 0.0000
Baa -0.1266 -16.989 -6.062 -5.667 -0.0001 -0.0003 1.0000
5 C(13) Bbb 0.0124 1.665 0.594 0.555 -0.4519 0.8921 0.0002
Bcc 0.1142 15.324 5.468 5.112 0.8921 0.4519 0.0002
Baa -0.3275 -43.942 -15.680 -14.658 -0.0001 0.0002 1.0000
6 C(13) Bbb -0.0361 -4.848 -1.730 -1.617 0.9377 -0.3475 0.0002
Bcc 0.3636 48.790 17.409 16.274 0.3475 0.9377 -0.0001
Baa -0.9992 72.302 25.799 24.117 0.9873 -0.1586 -0.0018
7 O(17) Bbb -0.4779 34.581 12.339 11.535 0.0017 -0.0005 1.0000
Bcc 1.4771 -106.883 -38.139 -35.652 0.1586 0.9873 0.0003
Baa -0.8523 61.671 22.006 20.571 0.0018 0.0022 1.0000
8 O(17) Bbb -0.8277 59.890 21.370 19.977 0.5915 0.8063 -0.0028
Bcc 1.6800 -121.561 -43.376 -40.548 0.8063 -0.5915 -0.0001
Baa -0.3233 -172.501 -61.553 -57.540 -0.2628 0.9649 -0.0002
9 H(1) Bbb 0.1468 78.337 27.952 26.130 0.9649 0.2628 0.0002
Bcc 0.1765 94.164 33.600 31.410 -0.0002 0.0002 1.0000
Baa -0.1087 -14.586 -5.205 -4.865 0.9551 -0.2964 0.0000
10 C(13) Bbb 0.0467 6.267 2.236 2.090 0.2964 0.9551 0.0015
Bcc 0.0620 8.319 2.968 2.775 -0.0004 -0.0015 1.0000
Baa -0.3133 -167.156 -59.645 -55.757 -0.4219 -0.4150 0.8061
11 H(1) Bbb 0.1493 79.654 28.423 26.570 0.8961 -0.3261 0.3011
Bcc 0.1640 87.502 31.223 29.187 0.1379 0.8493 0.5095
Baa -0.3133 -167.156 -59.645 -55.757 0.4217 0.4144 0.8065
12 H(1) Bbb 0.1493 79.656 28.423 26.570 0.8961 -0.3262 -0.3010
Bcc 0.1640 87.500 31.222 29.187 0.1383 0.8496 -0.5089
Baa -0.3157 -168.464 -60.112 -56.194 -0.2168 0.9762 0.0003
13 H(1) Bbb 0.1487 79.349 28.314 26.468 0.9762 0.2168 0.0001
Bcc 0.1670 89.116 31.799 29.726 0.0000 -0.0003 1.0000
Baa -0.4243 -226.386 -80.780 -75.514 -0.3638 0.9315 0.0001
14 H(1) Bbb 0.1781 95.024 33.907 31.697 0.9315 0.3638 0.0002
Bcc 0.2462 131.362 46.873 43.818 -0.0001 -0.0002 1.0000
Baa -0.4343 -231.721 -82.684 -77.294 0.6401 0.7683 -0.0001
15 H(1) Bbb 0.1772 94.554 33.739 31.540 0.7683 -0.6401 0.0003
Bcc 0.2571 137.166 48.944 45.754 -0.0001 0.0003 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Jun 27 17:14:51 2005, MaxMem= 131072000 cpu: 0.4
(Enter /export/home/ak2328/gdvd01+/gdv/l602.exe)
Merz-Kollman atomic radii used.
Atom Element Radius
1 7 1.50
2 6 1.50
3 7 1.50
4 6 1.50
5 6 1.50
6 6 1.50
7 8 1.40
8 8 1.40
9 1 1.20
10 6 1.50
11 1 1.20
12 1 1.20
13 1 1.20
14 1 1.20
15 1 1.20
Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -1.109738 -1.234337 -0.000366
Atomic Center 2 is at -1.663529 0.016778 -0.000289
Atomic Center 3 is at -0.731606 1.021928 0.000384
Atomic Center 4 is at 0.650640 0.898970 -0.000163
Atomic Center 5 is at 1.148785 -0.485241 0.000064
Atomic Center 6 is at 0.248500 -1.463928 0.000098
Atomic Center 7 is at -2.842127 0.210066 0.000208
Atomic Center 8 is at 1.345684 1.871132 -0.000261
Atomic Center 9 is at 0.527770 -2.500105 0.000359
Atomic Center 10 is at 2.636696 -0.697420 0.000148
Atomic Center 11 is at 3.091443 -0.241619 -0.872004
Atomic Center 12 is at 3.091285 -0.242291 0.872737
Atomic Center 13 is at 2.875741 -1.754868 -0.000229
Atomic Center 14 is at -1.095395 1.951707 0.000522
Atomic Center 15 is at -1.756443 -1.990504 -0.000232
ESP Fit Center 16 is at -1.109738 -1.234337 2.099634
ESP Fit Center 17 is at -0.584738 -0.325011 1.818287
ESP Fit Center 18 is at -2.159738 -1.234337 1.818287
ESP Fit Center 19 is at -1.634738 -2.143664 1.818287
ESP Fit Center 20 is at -0.584738 -2.143664 1.818287
ESP Fit Center 21 is at -0.584738 -0.325011 -1.819020
ESP Fit Center 22 is at -2.159738 -1.234337 -1.819020
ESP Fit Center 23 is at -1.634738 -2.143664 -1.819020
ESP Fit Center 24 is at -0.584738 -2.143664 -1.819020
ESP Fit Center 25 is at -1.109738 -1.234337 -2.100366
ESP Fit Center 26 is at -1.663529 0.016778 2.099711
ESP Fit Center 27 is at -2.188529 0.926105 1.818365
ESP Fit Center 28 is at -2.188529 -0.892548 1.818365
ESP Fit Center 29 is at -2.188529 0.926105 -1.818942
ESP Fit Center 30 is at -2.188529 -0.892548 -1.818942
ESP Fit Center 31 is at -1.663529 0.016778 -2.100289
ESP Fit Center 32 is at -0.731606 1.021928 2.100384
ESP Fit Center 33 is at -0.206606 1.931254 1.819038
ESP Fit Center 34 is at -1.256606 1.931254 1.819038
ESP Fit Center 35 is at -0.206606 0.112601 1.819038
ESP Fit Center 36 is at -0.206606 1.931254 -1.818269
ESP Fit Center 37 is at -1.256606 1.931254 -1.818269
ESP Fit Center 38 is at -0.206606 0.112601 -1.818269
ESP Fit Center 39 is at -0.731606 1.021928 -2.099616
ESP Fit Center 40 is at 0.650640 0.898970 2.099837
ESP Fit Center 41 is at 1.700640 0.898970 1.818490
ESP Fit Center 42 is at 0.125640 1.808296 1.818490
ESP Fit Center 43 is at 0.125640 -0.010357 1.818490
ESP Fit Center 44 is at 1.700640 0.898970 -1.818816
ESP Fit Center 45 is at 0.125640 1.808296 -1.818816
ESP Fit Center 46 is at 0.125640 -0.010357 -1.818816
ESP Fit Center 47 is at 0.650640 0.898970 -2.100163
ESP Fit Center 48 is at 1.148785 -0.485241 2.100064
ESP Fit Center 49 is at 1.673785 0.424086 1.818717
ESP Fit Center 50 is at 1.673785 -1.394568 1.818717
ESP Fit Center 51 is at 1.673785 0.424086 -1.818590
ESP Fit Center 52 is at 1.673785 -1.394568 -1.818590
ESP Fit Center 53 is at 1.148785 -0.485241 -2.099936
ESP Fit Center 54 is at 0.248500 -1.463928 2.100098
ESP Fit Center 55 is at -0.276500 -0.554601 1.818751
ESP Fit Center 56 is at -0.276500 -2.373254 1.818751
ESP Fit Center 57 is at 0.773500 -2.373254 1.818751
ESP Fit Center 58 is at -0.276500 -0.554601 -1.818555
ESP Fit Center 59 is at -0.276500 -2.373254 -1.818555
ESP Fit Center 60 is at 0.773500 -2.373254 -1.818555
ESP Fit Center 61 is at 0.248500 -1.463928 -2.099902
ESP Fit Center 62 is at -2.842127 0.210066 1.960208
ESP Fit Center 63 is at -2.352127 1.058771 1.697618
ESP Fit Center 64 is at -3.332127 1.058771 1.697618
ESP Fit Center 65 is at -3.822127 0.210066 1.697618
ESP Fit Center 66 is at -3.332127 -0.638639 1.697618
ESP Fit Center 67 is at -3.366656 1.824399 0.980208
ESP Fit Center 68 is at -4.215361 1.207779 0.980208
ESP Fit Center 69 is at -4.539537 0.210066 0.980208
ESP Fit Center 70 is at -4.215361 -0.787646 0.980208
ESP Fit Center 71 is at -3.366656 -1.404266 0.980208
ESP Fit Center 72 is at -2.842127 2.170066 0.000208
ESP Fit Center 73 is at -3.822127 1.907476 0.000208
ESP Fit Center 74 is at -4.539537 1.190066 0.000208
ESP Fit Center 75 is at -4.802127 0.210066 0.000208
ESP Fit Center 76 is at -4.539537 -0.769934 0.000208
ESP Fit Center 77 is at -3.822127 -1.487343 0.000208
ESP Fit Center 78 is at -3.366656 1.824399 -0.979792
ESP Fit Center 79 is at -4.215361 1.207779 -0.979792
ESP Fit Center 80 is at -4.539537 0.210066 -0.979792
ESP Fit Center 81 is at -4.215361 -0.787646 -0.979792
ESP Fit Center 82 is at -3.366656 -1.404266 -0.979792
ESP Fit Center 83 is at -2.352127 1.058771 -1.697202
ESP Fit Center 84 is at -3.332127 1.058771 -1.697202
ESP Fit Center 85 is at -3.822127 0.210066 -1.697202
ESP Fit Center 86 is at -3.332127 -0.638639 -1.697202
ESP Fit Center 87 is at -2.842127 0.210066 -1.959792
ESP Fit Center 88 is at 1.345684 1.871132 1.959739
ESP Fit Center 89 is at 2.325684 1.871132 1.697149
ESP Fit Center 90 is at 1.835684 2.719837 1.697149
ESP Fit Center 91 is at 0.855684 2.719837 1.697149
ESP Fit Center 92 is at 3.043093 1.871132 0.979739
ESP Fit Center 93 is at 2.718917 2.868845 0.979739
ESP Fit Center 94 is at 1.870212 3.485465 0.979739
ESP Fit Center 95 is at 0.821155 3.485465 0.979739
ESP Fit Center 96 is at -0.027550 2.868845 0.979739
ESP Fit Center 97 is at 3.305684 1.871132 -0.000261
ESP Fit Center 98 is at 3.043093 2.851132 -0.000261
ESP Fit Center 99 is at 2.325684 3.568542 -0.000261
ESP Fit Center 100 is at 1.345684 3.831132 -0.000261
ESP Fit Center 101 is at 0.365684 3.568542 -0.000261
ESP Fit Center 102 is at 3.043093 1.871132 -0.980261
ESP Fit Center 103 is at 2.718917 2.868845 -0.980261
ESP Fit Center 104 is at 1.870212 3.485465 -0.980261
ESP Fit Center 105 is at 0.821155 3.485465 -0.980261
ESP Fit Center 106 is at -0.027550 2.868845 -0.980261
ESP Fit Center 107 is at 2.325684 1.871132 -1.697671
ESP Fit Center 108 is at 1.835684 2.719837 -1.697671
ESP Fit Center 109 is at 0.855684 2.719837 -1.697671
ESP Fit Center 110 is at 1.345684 1.871132 -1.960261
ESP Fit Center 111 is at 1.515250 -2.500105 1.359508
ESP Fit Center 112 is at -0.271117 -3.080530 1.359508
ESP Fit Center 113 is at 0.832918 -3.439253 1.359508
ESP Fit Center 114 is at -0.271117 -3.883818 0.519508
ESP Fit Center 115 is at 0.805221 -4.073606 0.519508
ESP Fit Center 116 is at 1.751737 -3.527135 0.519508
ESP Fit Center 117 is at -0.271117 -3.883818 -0.518789
ESP Fit Center 118 is at 0.805221 -4.073606 -0.518789
ESP Fit Center 119 is at 1.751737 -3.527135 -0.518789
ESP Fit Center 120 is at 1.515250 -2.500105 -1.358789
ESP Fit Center 121 is at -0.271117 -3.080530 -1.358789
ESP Fit Center 122 is at 0.832918 -3.439253 -1.358789
ESP Fit Center 123 is at 2.111696 -1.606747 1.818801
ESP Fit Center 124 is at 4.736696 -0.697420 0.000148
ESP Fit Center 125 is at 4.496154 0.278499 0.000148
ESP Fit Center 126 is at 3.829632 1.030846 0.000148
ESP Fit Center 127 is at 2.111696 -1.606747 -1.818506
ESP Fit Center 128 is at 4.689218 -0.241619 -0.352855
ESP Fit Center 129 is at 4.315410 0.785411 -0.352855
ESP Fit Center 130 is at 3.368894 1.331882 -0.352855
ESP Fit Center 131 is at 4.689218 -0.241619 -1.391152
ESP Fit Center 132 is at 4.315410 0.785411 -1.391152
ESP Fit Center 133 is at 3.368894 1.331882 -1.391152
ESP Fit Center 134 is at 4.315410 -1.268649 -1.391152
ESP Fit Center 135 is at 4.078922 -0.241619 -2.231152
ESP Fit Center 136 is at 3.396591 0.697530 -2.231152
ESP Fit Center 137 is at 2.292556 0.338807 -2.231152
ESP Fit Center 138 is at 2.292556 -0.822045 -2.231152
ESP Fit Center 139 is at 3.396591 -1.180767 -2.231152
ESP Fit Center 140 is at 3.091443 -0.241619 -2.552004
ESP Fit Center 141 is at 3.091285 -0.242291 2.552737
ESP Fit Center 142 is at 4.078764 -0.242291 2.231886
ESP Fit Center 143 is at 3.396432 0.696858 2.231886
ESP Fit Center 144 is at 2.292397 0.338135 2.231886
ESP Fit Center 145 is at 2.292397 -0.822717 2.231886
ESP Fit Center 146 is at 3.396432 -1.181440 2.231886
ESP Fit Center 147 is at 4.689060 -0.242291 1.391886
ESP Fit Center 148 is at 4.315251 0.784739 1.391886
ESP Fit Center 149 is at 3.368735 1.331210 1.391886
ESP Fit Center 150 is at 4.315251 -1.269321 1.391886
ESP Fit Center 151 is at 4.689060 -0.242291 0.353589
ESP Fit Center 152 is at 4.315251 0.784739 0.353589
ESP Fit Center 153 is at 3.368735 1.331210 0.353589
ESP Fit Center 154 is at 3.863220 -1.754868 1.358920
ESP Fit Center 155 is at 2.076854 -2.335294 1.358920
ESP Fit Center 156 is at 3.180889 -2.694016 1.358920
ESP Fit Center 157 is at 4.473516 -1.754868 0.518920
ESP Fit Center 158 is at 2.076854 -3.138582 0.518920
ESP Fit Center 159 is at 3.153192 -3.328369 0.518920
ESP Fit Center 160 is at 4.099708 -2.781898 0.518920
ESP Fit Center 161 is at 4.473516 -1.754868 -0.519377
ESP Fit Center 162 is at 2.076854 -3.138582 -0.519377
ESP Fit Center 163 is at 3.153192 -3.328369 -0.519377
ESP Fit Center 164 is at 4.099708 -2.781898 -0.519377
ESP Fit Center 165 is at 3.863220 -1.754868 -1.359377
ESP Fit Center 166 is at 2.076854 -2.335294 -1.359377
ESP Fit Center 167 is at 3.180889 -2.694016 -1.359377
ESP Fit Center 168 is at -0.790247 2.890856 1.359670
ESP Fit Center 169 is at -1.894282 2.532133 1.359670
ESP Fit Center 170 is at -0.817944 3.525208 0.519670
ESP Fit Center 171 is at -1.894282 3.335421 0.519670
ESP Fit Center 172 is at -2.596812 2.498178 0.519670
ESP Fit Center 173 is at -0.817944 3.525208 -0.518627
ESP Fit Center 174 is at -1.894282 3.335421 -0.518627
ESP Fit Center 175 is at -2.596812 2.498178 -0.518627
ESP Fit Center 176 is at -0.790247 2.890856 -1.358627
ESP Fit Center 177 is at -1.894282 2.532133 -1.358627
ESP Fit Center 178 is at -2.555330 -2.570929 1.358917
ESP Fit Center 179 is at -1.451295 -2.929652 1.358917
ESP Fit Center 180 is at -3.257860 -2.536975 0.518917
ESP Fit Center 181 is at -2.555330 -3.374217 0.518917
ESP Fit Center 182 is at -1.478992 -3.564005 0.518917
ESP Fit Center 183 is at -3.257860 -2.536975 -0.519380
ESP Fit Center 184 is at -2.555330 -3.374217 -0.519380
ESP Fit Center 185 is at -1.478992 -3.564005 -0.519380
ESP Fit Center 186 is at -2.555330 -2.570929 -1.359380
ESP Fit Center 187 is at -1.451295 -2.929652 -1.359380
ESP Fit Center 188 is at -1.109738 -1.234337 2.399634
ESP Fit Center 189 is at -0.589078 -0.332527 2.161959
ESP Fit Center 190 is at -2.151059 -1.234337 2.161959
ESP Fit Center 191 is at -1.630399 -2.136148 2.161959
ESP Fit Center 192 is at -0.589078 -2.136148 2.161959
ESP Fit Center 193 is at -0.589078 -0.332527 -2.162692
ESP Fit Center 194 is at -2.151059 -1.234337 -2.162692
ESP Fit Center 195 is at -1.630399 -2.136148 -2.162692
ESP Fit Center 196 is at -0.589078 -2.136148 -2.162692
ESP Fit Center 197 is at -1.109738 -1.234337 -2.400366
ESP Fit Center 198 is at -1.663529 0.016778 2.399711
ESP Fit Center 199 is at -2.184189 0.918589 2.162037
ESP Fit Center 200 is at -2.184189 -0.885032 2.162037
ESP Fit Center 201 is at -2.184189 0.918589 -2.162614
ESP Fit Center 202 is at -2.184189 -0.885032 -2.162614
ESP Fit Center 203 is at -1.663529 0.016778 -2.400289
ESP Fit Center 204 is at -0.731606 1.021928 2.400384
ESP Fit Center 205 is at -0.210945 1.923738 2.162710
ESP Fit Center 206 is at -1.252266 1.923738 2.162710
ESP Fit Center 207 is at -0.210945 0.120117 2.162710
ESP Fit Center 208 is at -0.210945 1.923738 -2.161941
ESP Fit Center 209 is at -1.252266 1.923738 -2.161941
ESP Fit Center 210 is at -0.210945 0.120117 -2.161941
ESP Fit Center 211 is at -0.731606 1.021928 -2.399616
ESP Fit Center 212 is at 0.650640 0.898970 2.399837
ESP Fit Center 213 is at 1.691961 0.898970 2.162162
ESP Fit Center 214 is at 0.129980 1.800780 2.162162
ESP Fit Center 215 is at 0.129980 -0.002841 2.162162
ESP Fit Center 216 is at 1.691961 0.898970 -2.162488
ESP Fit Center 217 is at 0.129980 1.800780 -2.162488
ESP Fit Center 218 is at 0.129980 -0.002841 -2.162488
ESP Fit Center 219 is at 0.650640 0.898970 -2.400163
ESP Fit Center 220 is at 1.148785 -0.485241 2.400064
ESP Fit Center 221 is at 1.669445 0.416569 2.162389
ESP Fit Center 222 is at 1.669445 -1.387051 2.162389
ESP Fit Center 223 is at 1.669445 0.416569 -2.162262
ESP Fit Center 224 is at 1.669445 -1.387051 -2.162262
ESP Fit Center 225 is at 1.148785 -0.485241 -2.399936
ESP Fit Center 226 is at 0.248500 -1.463928 2.400098
ESP Fit Center 227 is at -0.272160 -0.562117 2.162423
ESP Fit Center 228 is at -0.272160 -2.365738 2.162423
ESP Fit Center 229 is at 0.769161 -2.365738 2.162423
ESP Fit Center 230 is at 1.827024 -2.478384 1.496474
ESP Fit Center 231 is at 1.827024 -2.478384 -1.496277
ESP Fit Center 232 is at -0.272160 -0.562117 -2.162227
ESP Fit Center 233 is at -0.272160 -2.365738 -2.162227
ESP Fit Center 234 is at 0.769161 -2.365738 -2.162227
ESP Fit Center 235 is at 0.248500 -1.463928 -2.399902
ESP Fit Center 236 is at -2.842127 0.210066 2.240208
ESP Fit Center 237 is at -3.328077 1.051756 2.018378
ESP Fit Center 238 is at -3.814027 0.210066 2.018378
ESP Fit Center 239 is at -3.328077 -0.631623 2.018378
ESP Fit Center 240 is at -3.383310 1.875654 1.396825
ESP Fit Center 241 is at -4.258961 1.239456 1.396825
ESP Fit Center 242 is at -4.593430 0.210066 1.396825
ESP Fit Center 243 is at -4.258961 -0.819323 1.396825
ESP Fit Center 244 is at -3.383310 -1.455521 1.396825
ESP Fit Center 245 is at -3.616527 2.251991 0.498655
ESP Fit Center 246 is at -4.476754 1.658219 0.498655
ESP Fit Center 247 is at -4.962508 0.732693 0.498655
ESP Fit Center 248 is at -4.962508 -0.312560 0.498655
ESP Fit Center 249 is at -4.476754 -1.238086 0.498655
ESP Fit Center 250 is at -3.616527 -1.831858 0.498655
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ESP Fit Center 599 is at -1.384173 -3.143072 2.297767
ESP Fit Center 600 is at -2.959989 -1.777620 -2.298500
ESP Fit Center 601 is at -2.372547 -2.691697 -2.298500
ESP Fit Center 602 is at -1.384173 -3.143072 -2.298500
ESP Fit Center 603 is at -0.596708 -0.345743 -2.819444
ESP Fit Center 604 is at -2.135798 -1.234337 -2.819444
ESP Fit Center 605 is at -1.622768 -2.122932 -2.819444
ESP Fit Center 606 is at -0.596708 -2.122932 -2.819444
ESP Fit Center 607 is at -1.109738 -1.234337 -3.000366
ESP Fit Center 608 is at -1.663529 0.016778 2.999711
ESP Fit Center 609 is at -2.176559 0.905373 2.818789
ESP Fit Center 610 is at -2.689589 0.016778 2.818789
ESP Fit Center 611 is at -2.176559 -0.871816 2.818789
ESP Fit Center 612 is at -2.176559 0.905373 -2.819366
ESP Fit Center 613 is at -2.689589 0.016778 -2.819366
ESP Fit Center 614 is at -2.176559 -0.871816 -2.819366
ESP Fit Center 615 is at -1.663529 0.016778 -3.000289
ESP Fit Center 616 is at -0.731606 1.021928 3.000384
ESP Fit Center 617 is at -0.218575 1.910522 2.819462
ESP Fit Center 618 is at -1.244636 1.910522 2.819462
ESP Fit Center 619 is at -0.218575 0.133333 2.819462
ESP Fit Center 620 is at -1.006040 2.930663 2.298518
ESP Fit Center 621 is at -1.994415 2.479287 2.298518
ESP Fit Center 622 is at -1.006040 2.930663 -2.297749
ESP Fit Center 623 is at -1.994415 2.479287 -2.297749
ESP Fit Center 624 is at -0.218575 1.910522 -2.818693
ESP Fit Center 625 is at -1.244636 1.910522 -2.818693
ESP Fit Center 626 is at -0.218575 0.133333 -2.818693
ESP Fit Center 627 is at -0.731606 1.021928 -2.999616
ESP Fit Center 628 is at 0.650640 0.898970 2.999837
ESP Fit Center 629 is at 1.676700 0.898970 2.818915
ESP Fit Center 630 is at 1.163670 1.787564 2.818915
ESP Fit Center 631 is at 0.137610 1.787564 2.818915
ESP Fit Center 632 is at 0.137610 0.010375 2.818915
ESP Fit Center 633 is at 1.676700 0.898970 -2.819241
ESP Fit Center 634 is at 1.163670 1.787564 -2.819241
ESP Fit Center 635 is at 0.137610 1.787564 -2.819241
ESP Fit Center 636 is at 0.137610 0.010375 -2.819241
ESP Fit Center 637 is at 0.650640 0.898970 -3.000163
ESP Fit Center 638 is at 1.148785 -0.485241 3.000064
ESP Fit Center 639 is at 1.661815 0.403353 2.819141
ESP Fit Center 640 is at 1.661815 -1.373835 2.819141
ESP Fit Center 641 is at 1.661815 0.403353 -2.819014
ESP Fit Center 642 is at 1.661815 -1.373835 -2.819014
ESP Fit Center 643 is at 1.148785 -0.485241 -2.999936
ESP Fit Center 644 is at 0.248500 -1.463928 3.000098
ESP Fit Center 645 is at -0.264530 -0.575333 2.819176
ESP Fit Center 646 is at -0.264530 -2.352522 2.819176
ESP Fit Center 647 is at 0.761530 -2.352522 2.819176
ESP Fit Center 648 is at -0.025935 -3.372663 2.298231
ESP Fit Center 649 is at 1.049571 -3.218028 2.298231
ESP Fit Center 650 is at 1.870742 -2.506479 2.298231
ESP Fit Center 651 is at -0.025935 -3.372663 -2.298035
ESP Fit Center 652 is at 1.049571 -3.218028 -2.298035
ESP Fit Center 653 is at 1.870742 -2.506479 -2.298035
ESP Fit Center 654 is at -0.264530 -0.575333 -2.818980
ESP Fit Center 655 is at -0.264530 -2.352522 -2.818980
ESP Fit Center 656 is at 0.761530 -2.352522 -2.818980
ESP Fit Center 657 is at 0.248500 -1.463928 -2.999902
ESP Fit Center 658 is at -2.842127 0.210066 2.800208
ESP Fit Center 659 is at -3.377884 1.138024 2.587070
ESP Fit Center 660 is at -3.913641 0.210066 2.587070
ESP Fit Center 661 is at -3.377884 -0.717892 2.587070
ESP Fit Center 662 is at -2.842127 2.189965 1.980107
ESP Fit Center 663 is at -3.832077 1.924709 1.980107
ESP Fit Center 664 is at -4.556770 1.200016 1.980107
ESP Fit Center 665 is at -4.822026 0.210066 1.980107
ESP Fit Center 666 is at -4.556770 -0.779883 1.980107
ESP Fit Center 667 is at -3.832077 -1.504576 1.980107
ESP Fit Center 668 is at -3.112528 2.782758 1.071721
ESP Fit Center 669 is at -4.135559 2.450355 1.071721
ESP Fit Center 670 is at -4.934943 1.730586 1.071721
ESP Fit Center 671 is at -5.372461 0.747905 1.071721
ESP Fit Center 672 is at -5.372461 -0.327773 1.071721
ESP Fit Center 673 is at -4.934943 -1.310453 1.071721
ESP Fit Center 674 is at -4.135559 -2.030222 1.071721
ESP Fit Center 675 is at -3.608384 2.903178 0.000208
ESP Fit Center 676 is at -4.529504 2.444515 0.000208
ESP Fit Center 677 is at -5.222735 1.684076 0.000208
ESP Fit Center 678 is at -5.594452 0.724565 0.000208
ESP Fit Center 679 is at -5.594452 -0.304432 0.000208
ESP Fit Center 680 is at -5.222735 -1.263944 0.000208
ESP Fit Center 681 is at -4.529504 -2.024382 0.000208
ESP Fit Center 682 is at -3.112528 2.782758 -1.071306
ESP Fit Center 683 is at -4.135559 2.450355 -1.071306
ESP Fit Center 684 is at -4.934943 1.730586 -1.071306
ESP Fit Center 685 is at -5.372461 0.747905 -1.071306
ESP Fit Center 686 is at -5.372461 -0.327773 -1.071306
ESP Fit Center 687 is at -4.934943 -1.310453 -1.071306
ESP Fit Center 688 is at -4.135559 -2.030222 -1.071306
ESP Fit Center 689 is at -2.842127 2.189965 -1.979691
ESP Fit Center 690 is at -3.832077 1.924709 -1.979691
ESP Fit Center 691 is at -4.556770 1.200016 -1.979691
ESP Fit Center 692 is at -4.822026 0.210066 -1.979691
ESP Fit Center 693 is at -4.556770 -0.779883 -1.979691
ESP Fit Center 694 is at -3.832077 -1.504576 -1.979691
ESP Fit Center 695 is at -3.377884 1.138024 -2.586655
ESP Fit Center 696 is at -3.913641 0.210066 -2.586655
ESP Fit Center 697 is at -3.377884 -0.717892 -2.586655
ESP Fit Center 698 is at -2.842127 0.210066 -2.799792
ESP Fit Center 699 is at 1.345684 1.871132 2.799739
ESP Fit Center 700 is at 2.417197 1.871132 2.586601
ESP Fit Center 701 is at 1.881440 2.799090 2.586601
ESP Fit Center 702 is at 0.809927 2.799090 2.586601
ESP Fit Center 703 is at 3.060326 2.861082 1.979638
ESP Fit Center 704 is at 2.335633 3.585775 1.979638
ESP Fit Center 705 is at 1.345684 3.851031 1.979638
ESP Fit Center 706 is at 0.355734 3.585775 1.979638
ESP Fit Center 707 is at 3.708900 2.923304 1.071252
ESP Fit Center 708 is at 3.076633 3.793546 1.071252
ESP Fit Center 709 is at 2.145068 4.331385 1.071252
ESP Fit Center 710 is at 1.075283 4.443824 1.071252
ESP Fit Center 711 is at 0.052252 4.111421 1.071252
ESP Fit Center 712 is at 3.956606 2.882609 -0.000261
ESP Fit Center 713 is at 3.414909 3.757480 -0.000261
ESP Fit Center 714 is at 2.593751 4.377590 -0.000261
ESP Fit Center 715 is at 1.604035 4.659188 -0.000261
ESP Fit Center 716 is at 0.579427 4.564244 -0.000261
ESP Fit Center 717 is at 3.708900 2.923304 -1.071775
ESP Fit Center 718 is at 3.076633 3.793546 -1.071775
ESP Fit Center 719 is at 2.145068 4.331385 -1.071775
ESP Fit Center 720 is at 1.075283 4.443824 -1.071775
ESP Fit Center 721 is at 0.052252 4.111421 -1.071775
ESP Fit Center 722 is at 3.060326 2.861082 -1.980160
ESP Fit Center 723 is at 2.335633 3.585775 -1.980160
ESP Fit Center 724 is at 1.345684 3.851031 -1.980160
ESP Fit Center 725 is at 0.355734 3.585775 -1.980160
ESP Fit Center 726 is at 2.417197 1.871132 -2.587124
ESP Fit Center 727 is at 1.881440 2.799090 -2.587124
ESP Fit Center 728 is at 0.809927 2.799090 -2.587124
ESP Fit Center 729 is at 1.345684 1.871132 -2.800261
ESP Fit Center 730 is at 1.048431 -3.401915 2.162685
ESP Fit Center 731 is at -0.701007 -3.918190 1.496735
ESP Fit Center 732 is at 0.260731 -4.357401 1.496735
ESP Fit Center 733 is at 1.307253 -4.206934 1.496735
ESP Fit Center 734 is at 2.106295 -3.514561 1.496735
ESP Fit Center 735 is at -0.931088 -4.329455 0.534410
ESP Fit Center 736 is at 0.007110 -4.781267 0.534410
ESP Fit Center 737 is at 1.048431 -4.781267 0.534410
ESP Fit Center 738 is at 1.986629 -4.329455 0.534410
ESP Fit Center 739 is at -0.931088 -4.329455 -0.533691
ESP Fit Center 740 is at 0.007110 -4.781267 -0.533691
ESP Fit Center 741 is at 1.048431 -4.781267 -0.533691
ESP Fit Center 742 is at 1.986629 -4.329455 -0.533691
ESP Fit Center 743 is at -0.701007 -3.918190 -1.496016
ESP Fit Center 744 is at 0.260731 -4.357401 -1.496016
ESP Fit Center 745 is at 1.307253 -4.206934 -1.496016
ESP Fit Center 746 is at 2.106295 -3.514561 -1.496016
ESP Fit Center 747 is at 1.048431 -3.401915 -2.161966
ESP Fit Center 748 is at 2.123666 -1.586014 2.819225
ESP Fit Center 749 is at 2.362262 -2.606155 2.298281
ESP Fit Center 750 is at 3.437767 -2.451520 2.298281
ESP Fit Center 751 is at 5.010157 -1.754153 1.500148
ESP Fit Center 752 is at 5.591120 -0.697420 0.521092
ESP Fit Center 753 is at 5.391614 0.369841 0.521092
ESP Fit Center 754 is at 5.391614 -1.764681 0.521092
ESP Fit Center 755 is at 5.591120 -0.697420 -0.520797
ESP Fit Center 756 is at 5.391614 0.369841 -0.520797
ESP Fit Center 757 is at 5.391614 -1.764681 -0.520797
ESP Fit Center 758 is at 5.010157 -1.754153 -1.499852
ESP Fit Center 759 is at 2.362262 -2.606155 -2.297986
ESP Fit Center 760 is at 3.437767 -2.451520 -2.297986
ESP Fit Center 761 is at 2.123666 -1.586014 -2.818930
ESP Fit Center 762 is at 5.431270 -0.241619 -1.406054
ESP Fit Center 763 is at 5.199555 0.773594 -1.406054
ESP Fit Center 764 is at 4.550302 1.587732 -1.406054
ESP Fit Center 765 is at 4.967839 -0.241619 -2.368379
ESP Fit Center 766 is at 4.669968 0.772837 -2.368379
ESP Fit Center 767 is at 3.870926 1.465211 -2.368379
ESP Fit Center 768 is at 2.824404 1.615678 -2.368379
ESP Fit Center 769 is at 4.669968 -1.256075 -2.368379
ESP Fit Center 770 is at 4.132764 -0.241619 -3.034329
ESP Fit Center 771 is at 3.612104 0.660192 -3.034329
ESP Fit Center 772 is at 2.570783 0.660192 -3.034329
ESP Fit Center 773 is at 2.050122 -0.241619 -3.034329
ESP Fit Center 774 is at 2.570783 -1.143429 -3.034329
ESP Fit Center 775 is at 3.612104 -1.143429 -3.034329
ESP Fit Center 776 is at 3.091443 -0.241619 -3.272004
ESP Fit Center 777 is at 3.091285 -0.242291 3.272737
ESP Fit Center 778 is at 4.132606 -0.242291 3.035063
ESP Fit Center 779 is at 3.611945 0.659519 3.035063
ESP Fit Center 780 is at 2.570624 0.659519 3.035063
ESP Fit Center 781 is at 2.049964 -0.242291 3.035063
ESP Fit Center 782 is at 2.570624 -1.144101 3.035063
ESP Fit Center 783 is at 3.611945 -1.144101 3.035063
ESP Fit Center 784 is at 4.967680 -0.242291 2.369113
ESP Fit Center 785 is at 4.669809 0.772165 2.369113
ESP Fit Center 786 is at 3.870768 1.464538 2.369113
ESP Fit Center 787 is at 2.824246 1.615006 2.369113
ESP Fit Center 788 is at 4.669809 -1.256747 2.369113
ESP Fit Center 789 is at 5.431112 -0.242291 1.406788
ESP Fit Center 790 is at 5.199396 0.772922 1.406788
ESP Fit Center 791 is at 4.550143 1.587059 1.406788
ESP Fit Center 792 is at 3.396402 -2.656678 2.162097
ESP Fit Center 793 is at 2.608702 -3.612164 1.496147
ESP Fit Center 794 is at 3.655224 -3.461697 1.496147
ESP Fit Center 795 is at 4.454265 -2.769324 1.496147
ESP Fit Center 796 is at 2.355081 -4.036031 0.533822
ESP Fit Center 797 is at 3.396402 -4.036031 0.533822
ESP Fit Center 798 is at 4.334599 -3.584218 0.533822
ESP Fit Center 799 is at 4.983852 -2.770081 0.533822
ESP Fit Center 800 is at 2.355081 -4.036031 -0.534279
ESP Fit Center 801 is at 3.396402 -4.036031 -0.534279
ESP Fit Center 802 is at 4.334599 -3.584218 -0.534279
ESP Fit Center 803 is at 4.983852 -2.770081 -0.534279
ESP Fit Center 804 is at 2.608702 -3.612164 -1.496604
ESP Fit Center 805 is at 3.655224 -3.461697 -1.496604
ESP Fit Center 806 is at 4.454265 -2.769324 -1.496604
ESP Fit Center 807 is at 3.396402 -2.656678 -2.162554
ESP Fit Center 808 is at -0.315912 3.658536 1.496897
ESP Fit Center 809 is at -1.362433 3.809004 1.496897
ESP Fit Center 810 is at -2.324172 3.369792 1.496897
ESP Fit Center 811 is at -0.574734 4.232870 0.534572
ESP Fit Center 812 is at -1.616055 4.232870 0.534572
ESP Fit Center 813 is at -2.554253 3.781057 0.534572
ESP Fit Center 814 is at -3.203506 2.966920 0.534572
ESP Fit Center 815 is at -0.574734 4.232870 -0.533529
ESP Fit Center 816 is at -1.616055 4.232870 -0.533529
ESP Fit Center 817 is at -2.554253 3.781057 -0.533529
ESP Fit Center 818 is at -3.203506 2.966920 -0.533529
ESP Fit Center 819 is at -0.315912 3.658536 -1.495854
ESP Fit Center 820 is at -1.362433 3.809004 -1.495854
ESP Fit Center 821 is at -2.324172 3.369792 -1.495854
ESP Fit Center 822 is at -3.556831 -2.519145 1.496144
ESP Fit Center 823 is at -2.985221 -3.408589 1.496144
ESP Fit Center 824 is at -2.023482 -3.847800 1.496144
ESP Fit Center 825 is at -3.864554 -3.005716 0.533819
ESP Fit Center 826 is at -3.215301 -3.819854 0.533819
ESP Fit Center 827 is at -2.277103 -4.271666 0.533819
ESP Fit Center 828 is at -1.235782 -4.271666 0.533819
ESP Fit Center 829 is at -3.864554 -3.005716 -0.534282
ESP Fit Center 830 is at -3.215301 -3.819854 -0.534282
ESP Fit Center 831 is at -2.277103 -4.271666 -0.534282
ESP Fit Center 832 is at -1.235782 -4.271666 -0.534282
ESP Fit Center 833 is at -3.556831 -2.519145 -1.496607
ESP Fit Center 834 is at -2.985221 -3.408589 -1.496607
ESP Fit Center 835 is at -2.023482 -3.847800 -1.496607
Entering OneElI...
OneElI was handed 131048877 working-precision words.
Calculate electrostatic properties
NBasis = 147 MinDer = 0 MaxDer = 0
NGrid = 835 NMatD = 1
Requested accuracy = 0.1000D-05
PrsmSu: NPrtUS= 1 ThrOK=F
PRISM was handed 130952545 working-precision words and 866 shell-pairs
820 points will be used for fitting atomic charges
Fitting point charges to eletrostatic potential
Charges from ESP fit, RMS= 0.00130 RRMS= 0.05903:
Charge= 0.00000 Dipole= 1.1235 -4.4927 -0.0010 Tot= 4.6310
1
1 N -0.597230
2 C 0.890374
3 N -0.722882
4 C 0.817365
5 C -0.100470
6 C 0.038967
7 O -0.638115
8 O -0.600396
9 H 0.177754
10 C -0.490956
11 H 0.159899
12 H 0.159931
13 H 0.137661
14 H 0.388639
15 H 0.379458
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -18.263817
2 Atom -14.548699
3 Atom -18.280783
4 Atom -14.587053
5 Atom -14.704257
6 Atom -14.638711
7 Atom -22.337306
8 Atom -22.334798
9 Atom -1.043342
10 Atom -14.718520
11 Atom -1.110520
12 Atom -1.110525
13 Atom -1.103516
14 Atom -0.984380
15 Atom -0.967939
16 Fit 0.012174
17 Fit 0.024374
18 Fit 0.010059
19 Fit 0.023319
20 Fit 0.026154
21 Fit 0.024405
22 Fit 0.010075
23 Fit 0.023295
24 Fit 0.026114
25 Fit 0.012165
26 Fit 0.012933
27 Fit -0.005015
28 Fit 0.007813
29 Fit -0.004943
30 Fit 0.007848
31 Fit 0.012994
32 Fit 0.004773
33 Fit 0.000475
34 Fit 0.005131
35 Fit 0.023079
36 Fit 0.000500
37 Fit 0.005162
38 Fit 0.023185
39 Fit 0.004853
40 Fit 0.010011
41 Fit -0.001731
42 Fit -0.000329
43 Fit 0.021651
44 Fit -0.001735
45 Fit -0.000314
46 Fit 0.021704
47 Fit 0.010036
48 Fit 0.005934
49 Fit 0.008531
50 Fit 0.010533
51 Fit 0.008540
52 Fit 0.010527
53 Fit 0.005948
54 Fit 0.014328
55 Fit 0.020906
56 Fit 0.029781
57 Fit 0.025559
58 Fit 0.020944
59 Fit 0.029767
60 Fit 0.025548
61 Fit 0.014327
62 Fit -0.022120
63 Fit -0.011367
64 Fit -0.036724
65 Fit -0.041185
66 Fit -0.027200
67 Fit -0.037383
68 Fit -0.048947
69 Fit -0.048938
70 Fit -0.041321
71 Fit -0.013035
72 Fit -0.014439
73 Fit -0.045378
74 Fit -0.051616
75 Fit -0.050913
76 Fit -0.045457
77 Fit -0.023551
78 Fit -0.037374
79 Fit -0.048943
80 Fit -0.048937
81 Fit -0.041317
82 Fit -0.013011
83 Fit -0.011304
84 Fit -0.036703
85 Fit -0.041173
86 Fit -0.027175
87 Fit -0.022074
88 Fit -0.023260
89 Fit -0.034879
90 Fit -0.041975
91 Fit -0.031903
92 Fit -0.042544
93 Fit -0.049984
94 Fit -0.049860
95 Fit -0.041491
96 Fit -0.008533
97 Fit -0.046405
98 Fit -0.052368
99 Fit -0.052805
100 Fit -0.050053
101 Fit -0.033595
102 Fit -0.042541
103 Fit -0.049986
104 Fit -0.049862
105 Fit -0.041498
106 Fit -0.008571
107 Fit -0.034883
108 Fit -0.041979
109 Fit -0.031911
110 Fit -0.023264
111 Fit 0.031212
112 Fit 0.044437
113 Fit 0.038621
114 Fit 0.050401
115 Fit 0.043974
116 Fit 0.041271
117 Fit 0.050403
118 Fit 0.043973
119 Fit 0.041272
120 Fit 0.031211
121 Fit 0.044441
122 Fit 0.038619
123 Fit 0.013408
124 Fit 0.006762
125 Fit 0.001058
126 Fit -0.013626
127 Fit 0.013404
128 Fit 0.005153
129 Fit -0.004528
130 Fit -0.029810
131 Fit 0.007298
132 Fit 0.000847
133 Fit -0.013968
134 Fit 0.009711
135 Fit 0.009247
136 Fit 0.002993
137 Fit 0.005161
138 Fit 0.009803
139 Fit 0.010647
140 Fit 0.009140
141 Fit 0.009146
142 Fit 0.009251
143 Fit 0.003002
144 Fit 0.005168
145 Fit 0.009806
146 Fit 0.010653
147 Fit 0.007300
148 Fit 0.000850
149 Fit -0.013948
150 Fit 0.009714
151 Fit 0.005156
152 Fit -0.004524
153 Fit -0.029790
154 Fit 0.011647
155 Fit 0.025004
156 Fit 0.019318
157 Fit 0.011606
158 Fit 0.039936
159 Fit 0.025804
160 Fit 0.017951
161 Fit 0.011606
162 Fit 0.039926
163 Fit 0.025804
164 Fit 0.017952
165 Fit 0.011645
166 Fit 0.024989
167 Fit 0.019318
168 Fit 0.012889
169 Fit 0.015006
170 Fit 0.016622
171 Fit 0.023600
172 Fit 0.006743
173 Fit 0.016618
174 Fit 0.023601
175 Fit 0.006747
176 Fit 0.012887
177 Fit 0.015018
178 Fit 0.035817
179 Fit 0.045171
180 Fit 0.032933
181 Fit 0.049482
182 Fit 0.058006
183 Fit 0.032936
184 Fit 0.049480
185 Fit 0.057999
186 Fit 0.035815
187 Fit 0.045150
188 Fit 0.011737
189 Fit 0.016351
190 Fit 0.007807
191 Fit 0.018532
192 Fit 0.020899
193 Fit 0.016381
194 Fit 0.007823
195 Fit 0.018519
196 Fit 0.020875
197 Fit 0.011737
198 Fit 0.007578
199 Fit -0.004796
200 Fit 0.005254
201 Fit -0.004738
202 Fit 0.005284
203 Fit 0.007626
204 Fit 0.004261
205 Fit -0.001071
206 Fit 0.001909
207 Fit 0.015066
208 Fit -0.001049
209 Fit 0.001939
210 Fit 0.015138
211 Fit 0.004321
212 Fit 0.005276
213 Fit -0.002150
214 Fit -0.002049
215 Fit 0.014132
216 Fit -0.002150
217 Fit -0.002032
218 Fit 0.014173
219 Fit 0.005298
220 Fit 0.006341
221 Fit 0.004757
222 Fit 0.009663
223 Fit 0.004763
224 Fit 0.009660
225 Fit 0.006353
226 Fit 0.012804
227 Fit 0.014851
228 Fit 0.023252
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Leave Link 602 at Mon Jun 27 17:14:54 2005, MaxMem= 131072000 cpu: 0.4
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IF YOU GIVE EVERYONE A PIECE OF YOUR MIND,
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-----------------------------------------------------------------------
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