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|
Entering Gaussian System, Link 0=g09
Input=trp-polar.com
Output=trp-polar.log
Initial command:
/usr/local/g09/l1.exe /tmp/Gau-30136.inp -scrdir=/tmp/
Entering Link 1 = /usr/local/g09/l1.exe PID= 30137.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: EM64M-G09RevA.02 11-Jun-2009
21-Aug-2016
******************************************
%chk=trp-polar
Default route: MaxDisk=10GB
--------------------------------
#p hf/sto-3g polar symmetry=none
--------------------------------
1/38=1/1;
2/12=2,15=1,17=6,18=5,40=1/2;
3/6=3,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
10/6=1,13=10,31=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Sun Aug 21 21:58:29 2016, MaxMem= 0 cpu: 0.0
(Enter /usr/local/g09/l101.exe)
--------------------------------
tryptophan static polarizability
--------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N -0.06998 0.3322 0.28213
C 1.3728 0.09707 -0.01296
C 2.09693 -0.05236 1.36827
O 3.13825 -0.65637 1.53802
C 1.95297 1.31361 -0.7956
H 1.84427 2.20506 -0.18016
H 1.34559 1.45949 -1.68857
C 3.40536 1.12706 -1.19181
C 4.48452 1.6235 -0.55989
N 5.65091 1.23793 -1.22846
H 6.60093 1.41124 -0.90286
C 5.29216 0.43563 -2.31316
C 3.8942 0.3558 -2.32633
C 3.26592 -0.38326 -3.34313
H 2.18643 -0.45771 -3.38159
C 4.03818 -1.00875 -4.2871
H 3.56969 -1.58248 -5.07556
C 5.44452 -0.91949 -4.2519
H 6.02299 -1.4278 -5.013
C 6.08696 -0.2024 -3.27677
H 7.16567 -0.12878 -3.24587
H 4.54576 2.24253 0.3254
H -0.51598 0.74789 -0.54877
H 1.54205 -0.81439 -0.59355
H -0.53023 -0.5824 0.40845
O 1.45758 0.59969 2.40935
H 0.599 0.88424 2.00478
NAtoms= 27 NQM= 27 NQMF= 0 NMic= 0 NMicF= 0 NTot= 27.
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 12 16 12 1 1 12 12 14
AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740
NucSpn= 2 0 0 0 0 1 1 0 0 2
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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000
NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.4037610
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 12 12 12 1 12 1 12 1 12
AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000
NucSpn= 1 0 0 0 1 0 1 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000
Atom 21 22 23 24 25 26 27
IAtWgt= 1 1 1 1 1 16 1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250
NucSpn= 1 1 1 1 1 0 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460
Leave Link 101 at Sun Aug 21 21:58:29 2016, MaxMem= 67108864 cpu: 0.1
(Enter /usr/local/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.069983 0.332199 0.282128
2 6 0 1.372804 0.097071 -0.012959
3 6 0 2.096928 -0.052359 1.368265
4 8 0 3.138249 -0.656368 1.538016
5 6 0 1.952966 1.313614 -0.795602
6 1 0 1.844273 2.205061 -0.180163
7 1 0 1.345590 1.459494 -1.688569
8 6 0 3.405365 1.127061 -1.191808
9 6 0 4.484525 1.623504 -0.559892
10 7 0 5.650909 1.237933 -1.228461
11 1 0 6.600931 1.411235 -0.902863
12 6 0 5.292162 0.435627 -2.313162
13 6 0 3.894202 0.355800 -2.326332
14 6 0 3.265917 -0.383261 -3.343131
15 1 0 2.186431 -0.457706 -3.381592
16 6 0 4.038176 -1.008751 -4.287099
17 1 0 3.569689 -1.582476 -5.075561
18 6 0 5.444516 -0.919487 -4.251900
19 1 0 6.022993 -1.427797 -5.013001
20 6 0 6.086958 -0.202404 -3.276770
21 1 0 7.165665 -0.128776 -3.245865
22 1 0 4.545762 2.242531 0.325398
23 1 0 -0.515978 0.747891 -0.548766
24 1 0 1.542053 -0.814394 -0.593546
25 1 0 -0.530228 -0.582399 0.408451
26 8 0 1.457585 0.599689 2.409350
27 1 0 0.599002 0.884242 2.004783
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.491306 0.000000
3 C 2.454196 1.566673 0.000000
4 O 3.584309 2.467791 1.215727 0.000000
5 C 2.493392 1.558556 2.562992 3.275897 0.000000
6 H 2.717664 2.166532 2.749074 3.579705 1.088695
7 H 2.675498 2.159769 3.492054 4.254568 1.089760
8 C 3.857763 2.565515 3.107573 3.271683 1.516984
9 C 4.808327 3.508838 3.496702 3.378090 2.561324
10 N 5.985886 4.591426 4.586788 4.189897 3.723959
11 H 6.860730 5.463724 5.252255 4.714133 4.650227
12 C 5.958089 4.557074 4.899036 4.545698 3.771482
13 C 4.745459 3.431630 4.128781 4.065604 2.651214
14 C 4.978214 3.860653 4.865520 4.890448 3.330634
15 H 4.374722 3.509623 4.767962 5.014775 3.143155
16 C 6.289114 5.157066 6.055269 5.904745 4.683165
17 H 6.754112 5.768633 6.784776 6.692027 5.414719
18 C 7.248022 5.964969 6.598827 6.237887 5.396634
19 H 8.261981 6.996421 7.617504 7.199491 6.470464
20 C 7.131583 5.741550 6.125293 5.664198 5.054146
21 H 8.063116 6.637766 6.854789 6.275664 5.937719
22 H 4.995632 3.845146 3.514383 3.443132 2.973570
23 H 1.030581 2.068369 3.338066 4.436212 2.544928
24 H 2.163363 1.093845 2.176531 2.667653 2.176716
25 H 1.031636 2.064169 2.846776 3.839155 3.348263
26 O 2.632505 2.475357 1.384841 2.271901 3.320664
27 H 1.928686 2.299932 1.877807 3.006515 3.140022
6 7 8 9 10
6 H 0.000000
7 H 1.754948 0.000000
8 C 2.150003 2.144751 0.000000
9 C 2.730079 3.339719 1.345496 0.000000
10 N 4.065064 4.335500 2.248578 1.398607 0.000000
11 H 4.876295 5.313970 3.221163 2.154498 1.019113
12 C 4.423632 4.124785 2.301200 2.266558 1.396055
13 C 3.496858 2.849615 1.456348 2.252968 2.251554
14 C 4.327221 3.133843 2.632244 3.641226 3.576071
15 H 4.178103 2.692395 2.965205 4.192215 4.417440
16 C 5.657625 4.482702 3.813526 4.584765 4.123562
17 H 6.425528 5.066746 4.738369 5.613065 5.204456
18 C 6.269258 5.388081 4.208404 4.584683 3.719979
19 H 7.349536 6.423892 5.289688 5.613154 4.644061
20 C 5.777996 5.269237 3.647669 3.644607 2.541708
21 H 6.569820 6.230654 4.464990 4.180126 2.869198
22 H 2.748644 3.861387 2.201520 1.081981 2.155237
23 H 2.798213 2.295858 3.991766 5.076598 6.223554
24 H 3.062569 2.531449 2.756646 3.821338 4.636579
25 H 3.708726 3.476422 4.579516 5.563402 6.648273
26 O 3.071209 4.188645 4.127990 4.361991 5.587933
27 H 2.840643 3.811713 4.260613 4.713953 6.008389
11 12 13 14 15
11 H 0.000000
12 C 2.157227 0.000000
13 C 3.235211 1.400299 0.000000
14 C 4.505269 2.416006 1.405288 0.000000
15 H 5.396745 3.403697 2.166068 1.082733 0.000000
16 C 4.886420 2.748661 2.393186 1.370657 2.133672
17 H 5.963401 3.830210 3.379421 2.128781 2.459277
18 C 4.240945 2.370286 2.781662 2.420681 3.403792
19 H 5.028653 3.360892 3.864086 3.388361 4.280395
20 C 2.916065 1.402614 2.454201 2.827611 3.910278
21 H 2.860108 2.167603 3.432612 3.909253 4.991933
22 H 2.534442 3.283902 3.319029 4.689445 5.157470
23 H 7.156522 6.078247 4.771075 4.836394 4.096508
24 H 5.535463 4.310795 3.147142 3.273805 2.883686
25 H 7.519811 6.507210 5.285341 5.340855 4.664784
26 O 6.171173 6.085476 5.331347 6.109607 5.931636
27 H 6.689939 6.393094 5.467737 6.108943 5.773542
16 17 18 19 20
16 C 0.000000
17 H 1.081810 0.000000
18 C 1.409609 2.152428 0.000000
19 H 2.154537 2.458971 1.082723 0.000000
20 C 2.422492 3.387755 1.370335 2.126070 0.000000
21 H 3.411702 4.288598 2.144688 2.473040 1.081659
22 H 5.666005 6.689825 5.635404 6.644699 4.618291
23 H 6.148272 6.528028 7.212547 8.211038 7.207206
24 H 4.462145 4.978927 5.350123 6.323501 5.313227
25 H 6.565081 6.919816 7.584858 8.547019 7.583693
26 O 7.354520 8.077544 7.910485 8.946784 7.376070
27 H 7.416140 8.064797 8.116559 9.165942 7.693716
21 22 23 24 25
21 H 0.000000
22 H 5.024033 0.000000
23 H 8.188438 5.349703 0.000000
24 H 6.255388 4.383095 2.584227 0.000000
25 H 8.531504 5.809716 1.638944 2.313475 0.000000
26 O 8.068104 4.071686 3.559124 3.320264 3.058158
27 H 8.468564 4.499134 2.789692 3.244384 2.444273
26 27
26 O 0.000000
27 H 0.990863 0.000000
Symmetry turned off by external request.
Stoichiometry C11H12N2O2
Framework group C1[X(C11H12N2O2)]
Deg. of freedom 75
Full point group C1 NOp 1
Rotational constants (GHZ): 1.2360219 0.3615286 0.3180669
Leave Link 202 at Sun Aug 21 21:58:29 2016, MaxMem= 67108864 cpu: 0.0
(Enter /usr/local/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
87 basis functions, 261 primitive gaussians, 87 cartesian basis functions
54 alpha electrons 54 beta electrons
nuclear repulsion energy 957.1063305995 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Leave Link 301 at Sun Aug 21 21:58:29 2016, MaxMem= 67108864 cpu: 0.0
(Enter /usr/local/g09/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= 87 RedAO= T NBF= 87
NBsUse= 87 1.00D-06 NBFU= 87
Leave Link 302 at Sun Aug 21 21:58:29 2016, MaxMem= 67108864 cpu: 0.1
(Enter /usr/local/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sun Aug 21 21:58:30 2016, MaxMem= 67108864 cpu: 0.0
(Enter /usr/local/g09/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+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= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Symmetry not used in FoFCou.
Harris En= -674.247840967098
Leave Link 401 at Sun Aug 21 21:58:30 2016, MaxMem= 67108864 cpu: 0.8
(Enter /usr/local/g09/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.
Two-electron integral symmetry not used.
Keep R1 ints in memory in canonical form, NReq=8170671.
IEnd= 41951 IEndB= 41951 NGot= 67108864 MDV= 59762476
LenX= 59762476 LenY= 59754466
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -673.358298408440
DIIS: error= 4.15D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -673.358298408440 IErMin= 1 ErrMin= 4.15D-02
ErrMax= 4.15D-02 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01
IDIUse=3 WtCom= 5.85D-01 WtEn= 4.15D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.508 Goal= None Shift= 0.000
GapD= 0.508 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.47D-03 MaxDP=1.18D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E= -673.568492914219 Delta-E= -0.210194505778 Rises=F Damp=F
DIIS: error= 1.20D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -673.568492914219 IErMin= 2 ErrMin= 1.20D-02
ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 2.49D-01
IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01
Coeff-Com: 0.993D-01 0.901D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.873D-01 0.913D+00
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=2.44D-03 MaxDP=4.08D-02 DE=-2.10D-01 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E= -673.585997655215 Delta-E= -0.017504740997 Rises=F Damp=F
DIIS: error= 8.31D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -673.585997655215 IErMin= 3 ErrMin= 8.31D-03
ErrMax= 8.31D-03 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 1.72D-02
IDIUse=3 WtCom= 9.17D-01 WtEn= 8.31D-02
Coeff-Com: -0.221D-01 0.236D+00 0.786D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.202D-01 0.216D+00 0.804D+00
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=9.34D-04 MaxDP=2.56D-02 DE=-1.75D-02 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E= -673.589984032708 Delta-E= -0.003986377493 Rises=F Damp=F
DIIS: error= 1.55D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -673.589984032708 IErMin= 4 ErrMin= 1.55D-03
ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 2.56D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02
Coeff-Com: -0.186D-02-0.796D-01 0.190D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.183D-02-0.784D-01 0.187D-01 0.106D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=3.38D-04 MaxDP=7.16D-03 DE=-3.99D-03 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E= -673.590469013436 Delta-E= -0.000484980728 Rises=F Damp=F
DIIS: error= 9.78D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -673.590469013436 IErMin= 5 ErrMin= 9.78D-04
ErrMax= 9.78D-04 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.10D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03
Coeff-Com: 0.349D-02-0.403D-01-0.938D-01-0.627D-01 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.345D-02-0.399D-01-0.928D-01-0.620D-01 0.119D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.84D-04 MaxDP=3.37D-03 DE=-4.85D-04 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
E= -673.590561724510 Delta-E= -0.000092711074 Rises=F Damp=F
DIIS: error= 3.09D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -673.590561724510 IErMin= 6 ErrMin= 3.09D-04
ErrMax= 3.09D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 2.48D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03
Coeff-Com: -0.261D-04 0.106D-01 0.164D-01-0.134D+00-0.265D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.260D-04 0.105D-01 0.163D-01-0.134D+00-0.264D-01 0.113D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.54D-05 MaxDP=1.07D-03 DE=-9.27D-05 OVMax= 0.00D+00
Cycle 7 Pass 1 IDiag 1:
E= -673.590570143659 Delta-E= -0.000008419149 Rises=F Damp=F
DIIS: error= 9.59D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -673.590570143659 IErMin= 7 ErrMin= 9.59D-05
ErrMax= 9.59D-05 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 3.09D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.403D-03 0.526D-02 0.148D-01-0.940D-02-0.131D+00 0.360D-01
Coeff-Com: 0.108D+01
Coeff: -0.403D-03 0.526D-02 0.148D-01-0.940D-02-0.131D+00 0.360D-01
Coeff: 0.108D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.85D-05 MaxDP=4.35D-04 DE=-8.42D-06 OVMax= 0.00D+00
Cycle 8 Pass 1 IDiag 1:
E= -673.590571051313 Delta-E= -0.000000907654 Rises=F Damp=F
DIIS: error= 3.28D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -673.590571051313 IErMin= 8 ErrMin= 3.28D-05
ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 3.15D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.752D-05-0.106D-02-0.956D-03 0.102D-01 0.943D-02-0.126D+00
Coeff-Com: 0.750D-02 0.110D+01
Coeff: 0.752D-05-0.106D-02-0.956D-03 0.102D-01 0.943D-02-0.126D+00
Coeff: 0.750D-02 0.110D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.66D-06 MaxDP=1.32D-04 DE=-9.08D-07 OVMax= 0.00D+00
Cycle 9 Pass 1 IDiag 1:
E= -673.590571144041 Delta-E= -0.000000092728 Rises=F Damp=F
DIIS: error= 7.28D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -673.590571144041 IErMin= 9 ErrMin= 7.28D-06
ErrMax= 7.28D-06 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.47D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.493D-04-0.663D-03-0.161D-02 0.456D-03 0.189D-01-0.106D-01
Coeff-Com: -0.116D+00-0.737D-02 0.112D+01
Coeff: 0.493D-04-0.663D-03-0.161D-02 0.456D-03 0.189D-01-0.106D-01
Coeff: -0.116D+00-0.737D-02 0.112D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.86D-06 MaxDP=3.37D-05 DE=-9.27D-08 OVMax= 0.00D+00
Cycle 10 Pass 1 IDiag 1:
E= -673.590571155194 Delta-E= -0.000000011153 Rises=F Damp=F
DIIS: error= 2.39D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -673.590571155194 IErMin=10 ErrMin= 2.39D-06
ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 3.36D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.761D-06 0.858D-04 0.845D-04-0.107D-02-0.296D-03 0.855D-02
Coeff-Com: 0.320D-02-0.983D-01-0.349D-01 0.112D+01
Coeff: -0.761D-06 0.858D-04 0.845D-04-0.107D-02-0.296D-03 0.855D-02
Coeff: 0.320D-02-0.983D-01-0.349D-01 0.112D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=6.54D-07 MaxDP=8.84D-06 DE=-1.12D-08 OVMax= 0.00D+00
Cycle 11 Pass 1 IDiag 1:
E= -673.590571156528 Delta-E= -0.000000001334 Rises=F Damp=F
DIIS: error= 1.53D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -673.590571156528 IErMin=11 ErrMin= 1.53D-06
ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 3.29D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.485D-05 0.651D-04 0.155D-03-0.484D-04-0.172D-02 0.692D-04
Coeff-Com: 0.135D-01 0.102D-01-0.135D+00-0.116D-01 0.112D+01
Coeff: -0.485D-05 0.651D-04 0.155D-03-0.484D-04-0.172D-02 0.692D-04
Coeff: 0.135D-01 0.102D-01-0.135D+00-0.116D-01 0.112D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=2.52D-07 MaxDP=3.09D-06 DE=-1.33D-09 OVMax= 0.00D+00
Cycle 12 Pass 1 IDiag 1:
E= -673.590571156740 Delta-E= -0.000000000211 Rises=F Damp=F
DIIS: error= 4.31D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -673.590571156740 IErMin=12 ErrMin= 4.31D-07
ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 9.13D-12 BMatP= 5.41D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.418D-06-0.682D-05-0.190D-05 0.200D-03-0.140D-03-0.177D-02
Coeff-Com: 0.754D-03 0.197D-01-0.172D-01-0.198D+00 0.816D-01 0.111D+01
Coeff: -0.418D-06-0.682D-05-0.190D-05 0.200D-03-0.140D-03-0.177D-02
Coeff: 0.754D-03 0.197D-01-0.172D-01-0.198D+00 0.816D-01 0.111D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.34D-07 MaxDP=2.02D-06 DE=-2.11D-10 OVMax= 0.00D+00
Cycle 13 Pass 1 IDiag 1:
E= -673.590571156781 Delta-E= -0.000000000041 Rises=F Damp=F
DIIS: error= 1.87D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -673.590571156781 IErMin=13 ErrMin= 1.87D-07
ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 9.13D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.551D-06-0.598D-05-0.193D-04-0.237D-04 0.218D-03 0.305D-03
Coeff-Com: -0.182D-02-0.342D-02 0.183D-01 0.348D-01-0.179D+00-0.688D-01
Coeff-Com: 0.120D+01
Coeff: 0.551D-06-0.598D-05-0.193D-04-0.237D-04 0.218D-03 0.305D-03
Coeff: -0.182D-02-0.342D-02 0.183D-01 0.348D-01-0.179D+00-0.688D-01
Coeff: 0.120D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.16D-08 MaxDP=6.45D-07 DE=-4.07D-11 OVMax= 0.00D+00
Cycle 14 Pass 1 IDiag 1:
E= -673.590571156787 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 4.79D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -673.590571156787 IErMin=14 ErrMin= 4.79D-08
ErrMax= 4.79D-08 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 1.39D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.140D-06 0.762D-06-0.247D-05-0.420D-04 0.451D-04 0.429D-03
Coeff-Com: -0.463D-03-0.460D-02 0.568D-02 0.472D-01-0.538D-01-0.208D+00
Coeff-Com: 0.159D+00 0.105D+01
Coeff: 0.140D-06 0.762D-06-0.247D-05-0.420D-04 0.451D-04 0.429D-03
Coeff: -0.463D-03-0.460D-02 0.568D-02 0.472D-01-0.538D-01-0.208D+00
Coeff: 0.159D+00 0.105D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.77D-08 MaxDP=2.72D-07 DE=-6.59D-12 OVMax= 0.00D+00
Cycle 15 Pass 1 IDiag 1:
E= -673.590571156780 Delta-E= 0.000000000007 Rises=F Damp=F
DIIS: error= 1.44D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=14 EnMin= -673.590571156787 IErMin=15 ErrMin= 1.44D-08
ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 1.71D-14 BMatP= 2.00D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.878D-07 0.580D-06 0.270D-05 0.102D-04-0.348D-04-0.869D-04
Coeff-Com: 0.268D-03 0.109D-02-0.283D-02-0.110D-01 0.254D-01 0.444D-01
Coeff-Com: -0.168D+00-0.171D+00 0.128D+01
Coeff: -0.878D-07 0.580D-06 0.270D-05 0.102D-04-0.348D-04-0.869D-04
Coeff: 0.268D-03 0.109D-02-0.283D-02-0.110D-01 0.254D-01 0.444D-01
Coeff: -0.168D+00-0.171D+00 0.128D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.80D-09 MaxDP=7.30D-08 DE= 7.28D-12 OVMax= 0.00D+00
SCF Done: E(RHF) = -673.590571157 A.U. after 15 cycles
Convg = 0.5800D-08 -V/T = 2.0092
KE= 6.674559991828D+02 PE=-3.492252166956D+03 EE= 1.194099266017D+03
Leave Link 502 at Sun Aug 21 21:58:31 2016, MaxMem= 67108864 cpu: 0.8
(Enter /usr/local/g09/l801.exe)
Range of M.O.s used for correlation: 1 87
NBasis= 87 NAE= 54 NBE= 54 NFC= 0 NFV= 0
NROrb= 87 NOA= 54 NOB= 54 NVA= 33 NVB= 33
Leave Link 801 at Sun Aug 21 21:58:31 2016, MaxMem= 67108864 cpu: 0.0
(Enter /usr/local/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 67108644 using IRadAn= 2.
Keep R1 ints in memory in canonical form, NReq=8129635.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Solving linear equations simultaneously, MaxMat= 0.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0.
3 vectors produced by pass 0 Test12= 5.94D-14 3.33D-08 XBig12= 3.06D+01 2.30D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 5.94D-14 3.33D-08 XBig12= 3.51D+00 4.22D-01.
3 vectors produced by pass 2 Test12= 5.94D-14 3.33D-08 XBig12= 1.86D-01 1.37D-01.
3 vectors produced by pass 3 Test12= 5.94D-14 3.33D-08 XBig12= 1.71D-02 3.33D-02.
3 vectors produced by pass 4 Test12= 5.94D-14 3.33D-08 XBig12= 1.90D-03 1.98D-02.
3 vectors produced by pass 5 Test12= 5.94D-14 3.33D-08 XBig12= 1.42D-04 3.65D-03.
3 vectors produced by pass 6 Test12= 5.94D-14 3.33D-08 XBig12= 6.84D-06 6.22D-04.
3 vectors produced by pass 7 Test12= 5.94D-14 3.33D-08 XBig12= 5.53D-07 1.88D-04.
3 vectors produced by pass 8 Test12= 5.94D-14 3.33D-08 XBig12= 2.82D-08 3.25D-05.
3 vectors produced by pass 9 Test12= 5.94D-14 3.33D-08 XBig12= 8.83D-10 4.99D-06.
3 vectors produced by pass 10 Test12= 5.94D-14 3.33D-08 XBig12= 6.49D-11 1.44D-06.
3 vectors produced by pass 11 Test12= 5.94D-14 3.33D-08 XBig12= 3.49D-12 3.87D-07.
1 vectors produced by pass 12 Test12= 5.94D-14 3.33D-08 XBig12= 6.60D-14 5.81D-08.
Inverted reduced A of dimension 37 with in-core refinement.
FullF1: Do perturbations 1 to 3.
SCF Polarizability for W= 0.000000:
1 2 3
1 0.951154D+02
2 -0.227759D+01 0.499964D+02
3 -0.377571D+01 0.304190D+02 0.772609D+02
Isotropic polarizability for W= 0.000000 74.12 Bohr**3.
SCF Static Hyperpolarizability:
K= 1 block:
1
1 0.682818D+01
K= 2 block:
1 2
1 0.131529D+02
2 0.144098D+01 -0.139799D+02
K= 3 block:
1 2 3
1 0.877999D+01
2 0.129136D+02 -0.266199D+02
3 0.298966D+01 -0.430738D+02 -0.550808D+02
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Leave Link 1002 at Sun Aug 21 21:58:33 2016, MaxMem= 67108864 cpu: 1.0
(Enter /usr/local/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.26900 -20.24228 -15.38972 -15.34543 -11.14817
Alpha occ. eigenvalues -- -11.09847 -11.06807 -11.06515 -11.06336 -11.02540
Alpha occ. eigenvalues -- -11.02527 -11.02391 -11.01604 -11.01492 -11.01155
Alpha occ. eigenvalues -- -1.34768 -1.25784 -1.21999 -1.15379 -1.07455
Alpha occ. eigenvalues -- -1.02552 -0.95927 -0.93678 -0.91334 -0.83764
Alpha occ. eigenvalues -- -0.78305 -0.74937 -0.71060 -0.69263 -0.66916
Alpha occ. eigenvalues -- -0.64839 -0.61689 -0.60232 -0.59836 -0.58076
Alpha occ. eigenvalues -- -0.55646 -0.54281 -0.53686 -0.52409 -0.51774
Alpha occ. eigenvalues -- -0.49793 -0.48716 -0.47877 -0.45973 -0.44463
Alpha occ. eigenvalues -- -0.43848 -0.41669 -0.41391 -0.36971 -0.32853
Alpha occ. eigenvalues -- -0.32562 -0.30674 -0.24259 -0.22567
Alpha virt. eigenvalues -- 0.24758 0.29519 0.31851 0.36944 0.52185
Alpha virt. eigenvalues -- 0.53360 0.56098 0.56857 0.57837 0.61258
Alpha virt. eigenvalues -- 0.61676 0.62656 0.64407 0.65306 0.67744
Alpha virt. eigenvalues -- 0.68512 0.69112 0.71669 0.72261 0.74202
Alpha virt. eigenvalues -- 0.74463 0.75421 0.77101 0.80295 0.82568
Alpha virt. eigenvalues -- 0.88360 0.91320 0.95977 0.96483 1.00408
Alpha virt. eigenvalues -- 1.08621 1.14488 1.17394
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.482414 0.316784 -0.024380 0.000112 -0.019667 -0.000770
2 C 0.316784 4.780128 0.336284 -0.022458 0.350222 -0.022994
3 C -0.024380 0.336284 4.759279 0.438554 -0.019149 -0.002503
4 O 0.000112 -0.022458 0.438554 7.862315 -0.000205 0.000020
5 C -0.019667 0.350222 -0.019149 -0.000205 4.718677 0.382817
6 H -0.000770 -0.022994 -0.002503 0.000020 0.382817 0.620559
7 H -0.002256 -0.022833 0.001080 -0.000005 0.381753 -0.022706
8 C 0.000388 -0.021067 -0.001193 -0.000048 0.380531 -0.020801
9 C -0.000001 -0.000271 -0.000046 -0.000034 -0.023225 -0.003616
10 N 0.000000 0.000000 0.000000 0.000000 0.000592 0.000010
11 H 0.000000 0.000000 0.000000 0.000000 -0.000019 -0.000001
12 C 0.000000 -0.000001 0.000000 0.000000 0.000835 -0.000021
13 C 0.000000 -0.000426 0.000005 -0.000001 -0.019604 0.001015
14 C 0.000000 -0.000022 0.000001 0.000000 -0.000910 0.000002
15 H 0.000001 -0.000070 0.000000 0.000000 0.000121 -0.000007
16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000000
21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 0.000000 0.000024 -0.000008 -0.000012 -0.001485 0.000311
23 H 0.333739 -0.029815 0.001719 -0.000007 -0.004630 0.000022
24 H -0.018350 0.378870 -0.023382 -0.000422 -0.022394 0.001776
25 H 0.332099 -0.029854 0.000198 -0.000001 0.001701 0.000005
26 O -0.006923 -0.022495 0.280287 -0.018600 0.000004 0.000119
27 H 0.012161 -0.009235 -0.045665 0.001563 0.000042 0.000123
7 8 9 10 11 12
1 N -0.002256 0.000388 -0.000001 0.000000 0.000000 0.000000
2 C -0.022833 -0.021067 -0.000271 0.000000 0.000000 -0.000001
3 C 0.001080 -0.001193 -0.000046 0.000000 0.000000 0.000000
4 O -0.000005 -0.000048 -0.000034 0.000000 0.000000 0.000000
5 C 0.381753 0.380531 -0.023225 0.000592 -0.000019 0.000835
6 H -0.022706 -0.020801 -0.003616 0.000010 -0.000001 -0.000021
7 H 0.629073 -0.022306 0.001006 -0.000011 0.000001 0.000015
8 C -0.022306 4.838328 0.574413 -0.048512 0.001914 -0.049012
9 C 0.001006 0.574413 4.752135 0.403105 -0.026411 -0.061209
10 N -0.000011 -0.048512 0.403105 6.300320 0.354229 0.401247
11 H 0.000001 0.001914 -0.026411 0.354229 0.480391 -0.026207
12 C 0.000015 -0.049012 -0.061209 0.401247 -0.026207 4.733731
13 C -0.002502 0.444412 -0.054395 -0.050384 0.002093 0.504812
14 C 0.000041 -0.018792 0.000920 0.000810 -0.000029 -0.029659
15 H 0.000012 -0.001927 0.000000 -0.000014 0.000001 0.001415
16 C -0.000002 0.000700 -0.000012 0.000028 0.000000 -0.012728
17 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000057
18 C 0.000000 0.000041 -0.000013 0.000502 -0.000011 -0.033277
19 H 0.000000 0.000001 0.000000 -0.000008 0.000000 0.001523
20 C 0.000000 0.001045 0.001138 -0.019264 -0.001059 0.486140
21 H 0.000000 -0.000025 -0.000001 -0.001478 0.000504 -0.025087
22 H 0.000004 -0.020510 0.393118 -0.019614 -0.001696 0.001727
23 H 0.000647 0.000022 0.000000 0.000000 0.000000 0.000000
24 H -0.001826 -0.001912 0.000008 -0.000001 0.000000 -0.000007
25 H 0.000059 -0.000026 0.000000 0.000000 0.000000 0.000000
26 O -0.000009 0.000006 0.000000 0.000000 0.000000 0.000000
27 H -0.000021 0.000002 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 N 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
2 C -0.000426 -0.000022 -0.000070 0.000000 0.000000 0.000000
3 C 0.000005 0.000001 0.000000 0.000000 0.000000 0.000000
4 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
5 C -0.019604 -0.000910 0.000121 0.000000 0.000000 0.000000
6 H 0.001015 0.000002 -0.000007 0.000000 0.000000 0.000000
7 H -0.002502 0.000041 0.000012 -0.000002 0.000000 0.000000
8 C 0.444412 -0.018792 -0.001927 0.000700 -0.000013 0.000041
9 C -0.054395 0.000920 0.000000 -0.000012 0.000000 -0.000013
10 N -0.050384 0.000810 -0.000014 0.000028 0.000000 0.000502
11 H 0.002093 -0.000029 0.000001 0.000000 0.000000 -0.000011
12 C 0.504812 -0.029659 0.001415 -0.012728 0.000057 -0.033277
13 C 4.803513 0.485566 -0.025246 -0.031966 0.001472 -0.011436
14 C 0.485566 4.765974 0.393002 0.532487 -0.026575 -0.030345
15 H -0.025246 0.393002 0.605898 -0.025727 -0.004043 0.001421
16 C -0.031966 0.532487 -0.025727 4.783158 0.395632 0.487909
17 H 0.001472 -0.026575 -0.004043 0.395632 0.604759 -0.025929
18 C -0.011436 -0.030345 0.001421 0.487909 -0.025929 4.767490
19 H 0.000044 0.001380 -0.000032 -0.025454 -0.003700 0.394929
20 C -0.026331 -0.008920 0.000007 -0.030209 0.001376 0.532143
21 H 0.001223 0.000011 0.000002 0.001359 -0.000030 -0.024066
22 H 0.001613 -0.000015 0.000000 0.000000 0.000000 0.000000
23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24 H 0.000184 -0.000036 -0.000055 0.000001 0.000000 0.000000
25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
26 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 20 21 22 23 24
1 N 0.000000 0.000000 0.000000 0.000000 0.333739 -0.018350
2 C 0.000000 0.000000 0.000000 0.000024 -0.029815 0.378870
3 C 0.000000 0.000000 0.000000 -0.000008 0.001719 -0.023382
4 O 0.000000 0.000000 0.000000 -0.000012 -0.000007 -0.000422
5 C 0.000000 -0.000004 0.000000 -0.001485 -0.004630 -0.022394
6 H 0.000000 0.000000 0.000000 0.000311 0.000022 0.001776
7 H 0.000000 0.000000 0.000000 0.000004 0.000647 -0.001826
8 C 0.000001 0.001045 -0.000025 -0.020510 0.000022 -0.001912
9 C 0.000000 0.001138 -0.000001 0.393118 0.000000 0.000008
10 N -0.000008 -0.019264 -0.001478 -0.019614 0.000000 -0.000001
11 H 0.000000 -0.001059 0.000504 -0.001696 0.000000 0.000000
12 C 0.001523 0.486140 -0.025087 0.001727 0.000000 -0.000007
13 C 0.000044 -0.026331 0.001223 0.001613 0.000000 0.000184
14 C 0.001380 -0.008920 0.000011 -0.000015 0.000000 -0.000036
15 H -0.000032 0.000007 0.000002 0.000000 0.000000 -0.000055
16 C -0.025454 -0.030209 0.001359 0.000000 0.000000 0.000001
17 H -0.003700 0.001376 -0.000030 0.000000 0.000000 0.000000
18 C 0.394929 0.532143 -0.024066 0.000000 0.000000 0.000000
19 H 0.601192 -0.026695 -0.003938 0.000000 0.000000 0.000000
20 C -0.026695 4.779340 0.393913 -0.000016 0.000000 0.000000
21 H -0.003938 0.393913 0.596029 0.000000 0.000000 0.000000
22 H 0.000000 -0.000016 0.000000 0.569245 0.000000 0.000001
23 H 0.000000 0.000000 0.000000 0.000000 0.570220 -0.000018
24 H 0.000000 0.000000 0.000000 0.000001 -0.000018 0.625642
25 H 0.000000 0.000000 0.000000 0.000000 -0.034914 -0.004799
26 O 0.000000 0.000000 0.000000 -0.000001 0.000101 0.000388
27 H 0.000000 0.000000 0.000000 0.000000 -0.000349 0.000334
25 26 27
1 N 0.332099 -0.006923 0.012161
2 C -0.029854 -0.022495 -0.009235
3 C 0.000198 0.280287 -0.045665
4 O -0.000001 -0.018600 0.001563
5 C 0.001701 0.000004 0.000042
6 H 0.000005 0.000119 0.000123
7 H 0.000059 -0.000009 -0.000021
8 C -0.000026 0.000006 0.000002
9 C 0.000000 0.000000 0.000000
10 N 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000
13 C 0.000000 0.000000 0.000000
14 C 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000
16 C 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000
18 C 0.000000 0.000000 0.000000
19 H 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 0.000000
22 H 0.000000 -0.000001 0.000000
23 H -0.034914 0.000101 -0.000349
24 H -0.004799 0.000388 0.000334
25 H 0.575331 0.000176 -0.001085
26 O 0.000176 7.819303 0.259881
27 H -0.001085 0.259881 0.548225
Mulliken atomic charges:
1
1 N -0.405350
2 C 0.019228
3 C 0.298919
4 O -0.260769
5 C -0.106000
6 H 0.066640
7 H 0.060788
8 C -0.035657
9 C 0.043391
10 N -0.321558
11 H 0.216300
12 C 0.105706
13 C -0.023661
14 C -0.064892
15 H 0.055242
16 C -0.075176
17 H 0.056995
18 C -0.059357
19 H 0.060758
20 C -0.082603
21 H 0.061584
22 H 0.077314
23 H 0.163263
24 H 0.065997
25 H 0.161111
26 O -0.312238
27 H 0.234025
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.080975
2 C 0.085226
3 C 0.298919
4 O -0.260769
5 C 0.021428
8 C -0.035657
9 C 0.120705
10 N -0.105258
12 C 0.105706
13 C -0.023661
14 C -0.009650
16 C -0.018181
18 C 0.001401
20 C -0.021018
26 O -0.078214
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 8229.2558
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.2075 Y= 0.9547 Z= -2.2316 Tot= 2.7110
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -71.1304 YY= -79.5855 ZZ= -89.9284
XY= 8.1630 XZ= -4.0495 YZ= 1.8134
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 9.0844 YY= 0.6293 ZZ= -9.7136
XY= 8.1630 XZ= -4.0495 YZ= 1.8134
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -682.9880 YYY= -61.8911 ZZZ= 288.0304 XYY= -269.9278
XXY= 25.3804 XXZ= 79.7585 XZZ= -300.0616 YZZ= -33.0220
YYZ= 104.7308 XYZ= 11.9776
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6004.2130 YYYY= -452.5858 ZZZZ= -2875.4607 XXXY= 107.3984
XXXZ= 1418.0794 YYYX= -170.3971 YYYZ= -83.6047 ZZZX= 1565.3644
ZZZY= -41.3813 XXYY= -1256.1751 XXZZ= -1730.8663 YYZZ= -546.5146
XXYZ= 21.0742 YYXZ= 546.2775 ZZXY= -112.1104
N-N= 9.571063305995D+02 E-N=-3.492252167272D+03 KE= 6.674559991828D+02
Exact polarizability: 95.115 -2.278 49.996 -3.776 30.419 77.261
Approx polarizability: 91.811 -3.250 46.804 2.070 31.251 69.674
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sun Aug 21 21:58:33 2016, MaxMem= 67108864 cpu: 0.1
(Enter /usr/local/g09/l9999.exe)
1\1\GINC-ALUMINA\SP\RHF\STO-3G\C11H12N2O2\GHUTCHIS\21-Aug-2016\0\\#p h
f/sto-3g polar symmetry=none\\tryptophan static polarizability\\0,1\N,
0,-0.0699826875,0.3321987191,0.2821283177\C,0,1.3728035449,0.097071332
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490088,-0.6563684788,1.5380162924\C,0,1.9529664597,1.3136139853,-0.795
6021969\H,0,1.8442727348,2.2050605044,-0.1801631789\H,0,1.3455899915,1
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C,0,4.4845249667,1.623503805,-0.5598918002\N,0,5.6509089647,1.23793263
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63315791\C,0,3.2659168792,-0.3832607567,-3.3431309548\H,0,2.1864306677
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76\H,0,3.5696890585,-1.5824763141,-5.0755609734\C,0,5.4445159165,-0.91
94874753,-4.2519002882\H,0,6.0229926396,-1.4277973542,-5.0130007062\C,
0,6.0869576238,-0.2024044961,-3.2767702726\H,0,7.1656650647,-0.1287762
497,-3.2458650647\H,0,4.5457621618,2.2425310766,0.3253979653\H,0,-0.51
59777859,0.7478905868,-0.5487661007\H,0,1.542052657,-0.8143939718,-0.5
935463196\H,0,-0.5302278747,-0.5823989653,0.4084507634\O,0,1.457584665
6,0.5996887308,2.4093500287\H,0,0.5990015339,0.8842421241,2.0047830456
\\Version=EM64M-G09RevA.02\HF=-673.5905712\RMSD=5.800e-09\Dipole=-0.47
50779,0.3756247,-0.8779675\Polar=95.1154373,-2.2775873,49.9963679,-3.7
757127,30.4190407,77.2608725\HyperPolar=6.8281757,13.1529429,1.4409806
,-13.9799358,8.7799868,12.9136284,-26.6199388,2.9896562,-43.0738288,-5
5.0808119\Quadrupole=6.754021,0.4678353,-7.2218564,6.0689752,-3.010707
9,1.3482433\PG=C01 [X(C11H12N2O2)]\\@
... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A
PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES.
-- BERTRAND RUSSELL
Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds.
File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Sun Aug 21 21:58:33 2016.
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