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|
Entering Gaussian System, Link 0=g16_main
Initial command:
/software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-4803.inp" -scrdir="/tmp/"
Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 4804.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
4-Apr-2018
******************************************
%chk=Trp-polar
--------------------------------
#p hf/sto-3g polar symmetry=none
--------------------------------
1/38=1,172=1/1;
2/12=2,15=3,17=6,18=5,40=1/2;
3/6=3,11=9,25=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 Wed Apr 4 10:15:34 2018, MaxMem= 0 cpu: 0.0 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/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
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1
NAtoms= 27 NQM= 27 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
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
AtZNuc= 7.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 7.0000000
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
AtZNuc= 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000
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
AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000
Leave Link 101 at Wed Apr 4 10:15:34 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/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
Rotational constants (GHZ): 1.2360220 0.3615286 0.3180669
Leave Link 202 at Wed Apr 4 10:15:34 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
87 basis functions, 261 primitive gaussians, 87 cartesian basis functions
54 alpha electrons 54 beta electrons
nuclear repulsion energy 957.1063348137 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Wed Apr 4 10:15:34 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/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 EigKep= 1.69D-01 NBF= 87
NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87
Leave Link 302 at Wed Apr 4 10:15:34 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:15:34 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -674.191933764425
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Wed Apr 4 10:15:39 2018, MaxMem= 104857600 cpu: 4.4 elap: 4.5
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in canonical form, NReq=8216350.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 104857600 LenX= 97511790 LenY= 97503780
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.
Cycle 1 Pass 1 IDiag 1:
E= -673.357779646516
DIIS: error= 4.20D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -673.357779646516 IErMin= 1 ErrMin= 4.20D-02
ErrMax= 4.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-01 BMatP= 2.51D-01
IDIUse=3 WtCom= 5.80D-01 WtEn= 4.20D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.517 Goal= None Shift= 0.000
GapD= 0.517 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.62D-03 MaxDP=1.16D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E= -673.565838619541 Delta-E= -0.208058973025 Rises=F Damp=F
DIIS: error= 1.08D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -673.565838619541 IErMin= 2 ErrMin= 1.08D-02
ErrMax= 1.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 2.51D-01
IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01
Coeff-Com: 0.111D+00 0.889D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.995D-01 0.901D+00
Gap= 0.483 Goal= None Shift= 0.000
RMSDP=2.60D-03 MaxDP=4.18D-02 DE=-2.08D-01 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E= -673.585754453704 Delta-E= -0.019915834164 Rises=F Damp=F
DIIS: error= 7.84D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -673.585754453704 IErMin= 3 ErrMin= 7.84D-03
ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-03 BMatP= 1.92D-02
IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02
Coeff-Com: -0.231D-01 0.228D+00 0.795D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.213D-01 0.210D+00 0.811D+00
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=9.72D-04 MaxDP=2.29D-02 DE=-1.99D-02 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E= -673.589973979767 Delta-E= -0.004219526063 Rises=F Damp=F
DIIS: error= 1.37D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -673.589973979767 IErMin= 4 ErrMin= 1.37D-03
ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.67D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
Coeff-Com: -0.204D-02-0.745D-01 0.157D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.201D-02-0.735D-01 0.155D-01 0.106D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=3.39D-04 MaxDP=6.69D-03 DE=-4.22D-03 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E= -673.590465755438 Delta-E= -0.000491775671 Rises=F Damp=F
DIIS: error= 9.65D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -673.590465755438 IErMin= 5 ErrMin= 9.65D-04
ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.09D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03
Coeff-Com: 0.378D-02-0.431D-01-0.103D+00-0.225D-01 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.374D-02-0.426D-01-0.102D+00-0.223D-01 0.116D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.86D-04 MaxDP=3.33D-03 DE=-4.92D-04 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
E= -673.590561432935 Delta-E= -0.000095677496 Rises=F Damp=F
DIIS: error= 2.77D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -673.590561432935 IErMin= 6 ErrMin= 2.77D-04
ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 2.64D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
Coeff-Com: -0.114D-03 0.108D-01 0.185D-01-0.129D+00-0.629D-01 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.114D-03 0.108D-01 0.185D-01-0.128D+00-0.628D-01 0.116D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.67D-05 MaxDP=1.07D-03 DE=-9.57D-05 OVMax= 0.00D+00
Cycle 7 Pass 1 IDiag 1:
E= -673.590570139620 Delta-E= -0.000008706686 Rises=F Damp=F
DIIS: error= 9.77D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -673.590570139620 IErMin= 7 ErrMin= 9.77D-05
ErrMax= 9.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 2.96D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.426D-03 0.553D-02 0.153D-01-0.126D-01-0.130D+00 0.542D-01
Coeff-Com: 0.107D+01
Coeff: -0.426D-03 0.553D-02 0.153D-01-0.126D-01-0.130D+00 0.542D-01
Coeff: 0.107D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.84D-05 MaxDP=4.10D-04 DE=-8.71D-06 OVMax= 0.00D+00
Cycle 8 Pass 1 IDiag 1:
E= -673.590571041477 Delta-E= -0.000000901857 Rises=F Damp=F
DIIS: error= 2.81D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -673.590571041477 IErMin= 8 ErrMin= 2.81D-05
ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 3.16D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.160D-04-0.113D-02-0.133D-02 0.103D-01 0.127D-01-0.128D+00
Coeff-Com: 0.812D-03 0.111D+01
Coeff: 0.160D-04-0.113D-02-0.133D-02 0.103D-01 0.127D-01-0.128D+00
Coeff: 0.812D-03 0.111D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.75D-06 MaxDP=1.34D-04 DE=-9.02D-07 OVMax= 0.00D+00
Cycle 9 Pass 1 IDiag 1:
E= -673.590571142294 Delta-E= -0.000000100817 Rises=F Damp=F
DIIS: error= 7.60D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -673.590571142294 IErMin= 9 ErrMin= 7.60D-06
ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 3.39D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.541D-04-0.707D-03-0.177D-02 0.914D-03 0.189D-01-0.121D-01
Coeff-Com: -0.126D+00-0.158D-01 0.114D+01
Coeff: 0.541D-04-0.707D-03-0.177D-02 0.914D-03 0.189D-01-0.121D-01
Coeff: -0.126D+00-0.158D-01 0.114D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=2.13D-06 MaxDP=3.79D-05 DE=-1.01D-07 OVMax= 0.00D+00
Cycle 10 Pass 1 IDiag 1:
E= -673.590571155581 Delta-E= -0.000000013287 Rises=F Damp=F
DIIS: error= 2.86D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -673.590571155581 IErMin=10 ErrMin= 2.86D-06
ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 4.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.325D-06 0.736D-04 0.597D-04-0.116D-02 0.272D-03 0.984D-02
Coeff-Com: -0.701D-05-0.952D-01 0.121D-01 0.107D+01
Coeff: 0.325D-06 0.736D-04 0.597D-04-0.116D-02 0.272D-03 0.984D-02
Coeff: -0.701D-05-0.952D-01 0.121D-01 0.107D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=6.23D-07 MaxDP=7.92D-06 DE=-1.33D-08 OVMax= 0.00D+00
Cycle 11 Pass 1 IDiag 1:
E= -673.590571156990 Delta-E= -0.000000001409 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -673.590571156990 IErMin=11 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 3.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.558D-05 0.732D-04 0.175D-03-0.697D-04-0.191D-02-0.228D-03
Coeff-Com: 0.146D-01 0.722D-02-0.147D+00-0.435D-01 0.117D+01
Coeff: -0.558D-05 0.732D-04 0.175D-03-0.697D-04-0.191D-02-0.228D-03
Coeff: 0.146D-01 0.722D-02-0.147D+00-0.435D-01 0.117D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=3.23D-07 MaxDP=4.25D-06 DE=-1.41D-09 OVMax= 0.00D+00
Cycle 12 Pass 1 IDiag 1:
E= -673.590571157277 Delta-E= -0.000000000287 Rises=F Damp=F
DIIS: error= 5.53D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -673.590571157277 IErMin=12 ErrMin= 5.53D-07
ErrMax= 5.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 6.56D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.502D-06-0.705D-05-0.196D-06 0.207D-03-0.122D-03-0.202D-02
Coeff-Com: 0.167D-02 0.208D-01-0.151D-01-0.222D+00 0.152D+00 0.106D+01
Coeff: -0.502D-06-0.705D-05-0.196D-06 0.207D-03-0.122D-03-0.202D-02
Coeff: 0.167D-02 0.208D-01-0.151D-01-0.222D+00 0.152D+00 0.106D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.29D-07 MaxDP=1.76D-06 DE=-2.87D-10 OVMax= 0.00D+00
Cycle 13 Pass 1 IDiag 1:
E= -673.590571157326 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 1.36D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -673.590571157326 IErMin=13 ErrMin= 1.36D-07
ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.28D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.575D-06-0.625D-05-0.195D-04-0.144D-04 0.196D-03 0.252D-03
Coeff-Com: -0.185D-02-0.386D-02 0.184D-01 0.254D-01-0.121D+00-0.182D+00
Coeff-Com: 0.126D+01
Coeff: 0.575D-06-0.625D-05-0.195D-04-0.144D-04 0.196D-03 0.252D-03
Coeff: -0.185D-02-0.386D-02 0.184D-01 0.254D-01-0.121D+00-0.182D+00
Coeff: 0.126D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.87D-08 MaxDP=7.62D-07 DE=-4.91D-11 OVMax= 0.00D+00
Cycle 14 Pass 1 IDiag 1:
E= -673.590571157330 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 7.50D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -673.590571157330 IErMin=14 ErrMin= 7.50D-08
ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 1.27D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.151D-06 0.685D-06-0.230D-05-0.424D-04 0.423D-04 0.461D-03
Coeff-Com: -0.511D-03-0.455D-02 0.592D-02 0.453D-01-0.383D-01-0.257D+00
Coeff-Com: 0.190D+00 0.106D+01
Coeff: 0.151D-06 0.685D-06-0.230D-05-0.424D-04 0.423D-04 0.461D-03
Coeff: -0.511D-03-0.455D-02 0.592D-02 0.453D-01-0.383D-01-0.257D+00
Coeff: 0.190D+00 0.106D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=2.05D-08 MaxDP=2.97D-07 DE=-4.09D-12 OVMax= 0.00D+00
Cycle 15 Pass 1 IDiag 1:
E= -673.590571157330 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 1.85D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=14 EnMin= -673.590571157330 IErMin=15 ErrMin= 1.85D-08
ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-14 BMatP= 3.09D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.998D-07 0.710D-06 0.297D-05 0.966D-05-0.361D-04-0.937D-04
Coeff-Com: 0.303D-03 0.110D-02-0.312D-02-0.104D-01 0.214D-01 0.578D-01
Coeff-Com: -0.165D+00-0.191D+00 0.129D+01
Coeff: -0.998D-07 0.710D-06 0.297D-05 0.966D-05-0.361D-04-0.937D-04
Coeff: 0.303D-03 0.110D-02-0.312D-02-0.104D-01 0.214D-01 0.578D-01
Coeff: -0.165D+00-0.191D+00 0.129D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=6.57D-09 MaxDP=9.52D-08 DE= 9.09D-13 OVMax= 0.00D+00
SCF Done: E(RHF) = -673.590571157 A.U. after 15 cycles
NFock= 15 Conv=0.66D-08 -V/T= 2.0092
KE= 6.674559993844D+02 PE=-3.492252175593D+03 EE= 1.194099270237D+03
Leave Link 502 at Wed Apr 4 10:15:40 2018, MaxMem= 104857600 cpu: 1.0 elap: 1.0
(Enter /software/Gaussian16/g16_sse4/g16/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 Wed Apr 4 10:15:40 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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.
Keep R1 ints in memory in canonical form, NReq=8214422.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
MDV= 104857600 using IRadAn= 1.
Solving linear equations simultaneously, MaxMat= 0.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3.
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.
InvSVY: IOpt=1 It= 1 EMax= 8.88D-16
Solved reduced A of dimension 37 with 3 vectors.
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 0.298965D+01 -0.430738D+02 -0.550808D+02
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Wed Apr 4 10:15:41 2018, MaxMem= 104857600 cpu: 1.2 elap: 1.2
(Enter /software/Gaussian16/g16_sse4/g16/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 7.862316 -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 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 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 -0.021019
26 O -0.078214
Electronic spatial extent (au): <R**2>= 8229.2557
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= -682.9881 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= -6004.2134 YYYY= -452.5858 ZZZZ= -2875.4609 XXXY= 107.3984
XXXZ= 1418.0795 YYYX= -170.3971 YYYZ= -83.6047 ZZZX= 1565.3645
ZZZY= -41.3813 XXYY= -1256.1752 XXZZ= -1730.8664 YYZZ= -546.5146
XXYZ= 21.0742 YYXZ= 546.2775 ZZXY= -112.1104
N-N= 9.571063348137D+02 E-N=-3.492252175688D+03 KE= 6.674559993844D+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 Wed Apr 4 10:15:41 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l9999.exe)
----------------------------------------------------------------------
Electric dipole moment (input orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.106659D+01 0.271101D+01 0.904295D+01
x -0.475078D+00 -0.120753D+01 -0.402788D+01
y 0.375625D+00 0.954743D+00 0.318468D+01
z -0.877967D+00 -0.223157D+01 -0.744372D+01
Dipole polarizability, Alpha (input orientation).
(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.741242D+02 0.109841D+02 0.122214D+02
aniso 0.662059D+02 0.981070D+01 0.109159D+02
xx 0.951154D+02 0.140947D+02 0.156824D+02
yx -0.227759D+01 -0.337504D+00 -0.375523D+00
yy 0.499964D+02 0.740870D+01 0.824329D+01
zx -0.377571D+01 -0.559503D+00 -0.622531D+00
zy 0.304190D+02 0.450764D+01 0.501542D+01
zz 0.772609D+02 0.114489D+02 0.127386D+02
First dipole hyperpolarizability, Beta (input orientation).
||, _|_ parallel and perpendicular components, (z) with respect to z axis,
vector components x,y,z. Values do not include the 1/n! factor of 1/2.
(esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2)
Beta(0;0,0):
(au) (10**-30 esu) (10**-50 SI)
|| (z) -0.437525D+02 -0.377987D+00 -0.140286D+00
_|_(z) -0.145842D+02 -0.125996D+00 -0.467621D-01
x 0.337764D+02 0.291802D+00 0.108299D+00
y -0.131702D+03 -0.113781D+01 -0.422286D+00
z -0.218762D+03 -0.188994D+01 -0.701431D+00
|| 0.515144D+02 0.445044D+00 0.165174D+00
xxx 0.682818D+01 0.589901D-01 0.218936D-01
xxy 0.131529D+02 0.113631D+00 0.421731D-01
yxy 0.144098D+01 0.124489D-01 0.462030D-02
yyy -0.139799D+02 -0.120776D+00 -0.448247D-01
xxz 0.877999D+01 0.758522D-01 0.281518D-01
yxz 0.129136D+02 0.111564D+00 0.414058D-01
yyz -0.266199D+02 -0.229976D+00 -0.853531D-01
zxz 0.298965D+01 0.258283D-01 0.958591D-02
zyz -0.430738D+02 -0.372124D+00 -0.138110D+00
zzz -0.550808D+02 -0.475855D+00 -0.176609D+00
----------------------------------------------------------------------
Dipole orientation:
7 -0.30131585 -0.76143952 -0.15887235
6 2.33860917 -0.38554139 -1.07075011
6 2.37120232 -1.15932297 -3.92824074
8 3.88378785 -0.37784026 -5.47076408
6 4.17221572 -2.10155452 0.46796506
1 3.61608342 -4.06345286 0.19538615
1 3.92468440 -1.66544095 2.46532490
6 6.92133875 -1.74547222 -0.26238385
6 8.28756119 -3.21580137 -1.82330671
7 10.75190599 -2.28144919 -2.02169117
1 12.10594167 -2.95781897 -3.21248316
6 10.93030645 -0.08824386 -0.56638480
6 8.57412820 0.28840750 0.57765968
6 8.25173302 2.36886381 2.19630780
1 6.45405490 2.70108595 3.11521109
6 10.24513704 3.97311732 2.59838736
1 10.02654193 5.58444659 3.83737704
6 12.59841928 3.56382413 1.41930232
1 14.13060655 4.87150941 1.77801970
6 12.97615582 1.54750373 -0.16106997
1 14.77874936 1.22187528 -1.06810827
1 7.74617651 -4.90514031 -2.83997798
1 -0.28544516 -0.86806081 1.78565764
1 2.96413201 1.57857367 -0.91667684
1 -1.33144154 0.84008713 -0.57664912
8 0.52421469 -2.89659185 -4.57559139
1 -0.53491651 -2.98889753 -3.03421922
Electric dipole moment (dipole orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.106659D+01 0.271101D+01 0.904295D+01
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.106659D+01 0.271101D+01 0.904295D+01
Dipole polarizability, Alpha (dipole orientation).
(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.741242D+02 0.109841D+02 0.122214D+02
aniso 0.662059D+02 0.981070D+01 0.109159D+02
xx 0.915559D+02 0.135672D+02 0.150955D+02
yx 0.154717D+02 0.229268D+01 0.255095D+01
yy 0.730858D+02 0.108302D+02 0.120502D+02
zx -0.134463D+02 -0.199254D+01 -0.221700D+01
zy 0.274601D+02 0.406917D+01 0.452756D+01
zz 0.577311D+02 0.855486D+01 0.951857D+01
First dipole hyperpolarizability, Beta (dipole orientation).
||, _|_ parallel and perpendicular components, (z) with respect to z axis,
vector components x,y,z. Values do not include the 1/n! factor of 1/2.
(esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2)
Beta(0;0,0):
(au) (10**-30 esu) (10**-50 SI)
|| (z) 0.237296D+02 0.205005D+00 0.760856D-01
_|_(z) 0.790986D+01 0.683351D-01 0.253619D-01
x 0.116210D+03 0.100396D+01 0.372610D+00
y 0.196879D+03 0.170088D+01 0.631265D+00
z 0.118648D+03 0.102503D+01 0.380428D+00
|| 0.515144D+02 0.445044D+00 0.165174D+00
xxx 0.954736D-01 0.824818D-03 0.306123D-03
xxy 0.620314D+01 0.535903D-01 0.198895D-01
yxy 0.333905D+02 0.288468D+00 0.107062D+00
yyy 0.501349D+02 0.433126D+00 0.160751D+00
xxz -0.119501D+01 -0.103240D-01 -0.383165D-02
yxz 0.253621D+02 0.219109D+00 0.813201D-01
yyz 0.284051D+02 0.245398D+00 0.910770D-01
zxz 0.525050D+01 0.453603D-01 0.168350D-01
zyz 0.928829D+01 0.802436D-01 0.297816D-01
zzz 0.123392D+02 0.106601D+00 0.395641D-01
----------------------------------------------------------------------
1\1\GINC-QNODE4109\SP\RHF\STO-3G\C11H12N2O2\ASR731\04-Apr-2018\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
2,-0.0129587739\C,0,2.0969275417,-0.0523593054,1.3682652221\O,0,3.1382
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
69,-1.2284610654\H,0,6.6009314349,1.4112351003,-0.9028629397\C,0,5.292
1619642,0.4356274269,-2.3131617003\C,0,3.8942019475,0.3557998019,-2.32
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=ES64L-G16RevA.03\HF=-673.5905712\RMSD=6.574e-09\Dipole=-0.47
50781,0.3756247,-0.8779674\Polar=95.1154357,-2.2775871,49.9963675,-3.7
75712,30.4190407,77.2608709\HyperPolar=6.8281763,13.1529423,1.4409792,
-13.9799369,8.7799858,12.9136256,-26.6199394,2.9896547,-43.0738295,-55
.0808132\Quadrupole=6.7540201,0.4678359,-7.2218559,6.0689751,-3.010707
5,1.3482434\PG=Unknown\\@
REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE.
Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds.
Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds.
File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 16 Scr= 1
Normal termination of Gaussian 16 at Wed Apr 4 10:15:41 2018.
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