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pfurano5u-mix.out
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pfurano5u-mix.out
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===
=== NSC g16 WRAPPER, version: 1.0
===
=== This invokation of Gaussian is made via an NSC wrapper script
=== with the primary purpose of adjusting parallelization settings
=== and to discover input errors. The bare Gaussian binary is available
=== with the suffix '.orig'
===
=== NSC g16 WRAPPER: Running Gaussian in stdin mode
Entering Gaussian System, Link 0=/software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/g16.orig
Initial command:
/software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1.exe "/scratch/local/Gau-93018.inp" -scrdir="/scratch/local/"
Entering Link 1 = /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1.exe PID= 93019.
Copyright (c) 1988-2019, 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 C.01,
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, 2019.
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
18-Dec-2020
******************************************
%Mem=39200MB
%NProcShared=16
Will use up to 16 processors via shared memory.
-------------------------------
#PBE1PBE/6-311+G(d,p) NMR=Mixed
-------------------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=111,10=1100000,11=2,25=1,30=1,74=-13/1,2,3,8;
4//1;
5/5=2,38=5/2;
8/6=1,10=90,11=11/1;
10/13=100,45=16,47=3/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
Leave Link 1 at Fri Dec 18 20:02:49 2020, MaxMem= 5138022400 cpu: 0.5 elap: 0.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l101.exe)
-----------
Poli(Se) 5U
-----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H -0.32446 0. 8.96259
C 1.49413 0.00002 6.21633
C 0.18362 0.00003 5.83107
O -0.62454 -0.00005 6.92065
C 0.17917 0.00002 8.0098
C 1.48436 0.00014 7.64023
H 2.34796 0.00002 5.55769
H 2.33673 0.00024 8.30197
C -1.77454 0.00008 2.75324
C -0.46189 -0.00002 2.36779
O 0.34519 -0.00003 3.46054
C -0.46052 0.00002 4.55315
C -1.773 -0.00002 4.1703
H -2.62647 0.00014 2.09199
H -2.62301 -0.00004 4.83408
C 1.49428 -0.00011 0.70814
C 0.18108 -0.00006 1.09295
O -0.62539 -0.00003 0.
C 0.18108 -0.00006 -1.09295
C 1.49428 -0.00011 -0.70814
H 2.34552 -0.00014 1.37028
H 2.34552 -0.00014 -1.37028
C -1.773 -0.00002 -4.1703
C -0.46052 0.00002 -4.55315
O 0.34519 -0.00003 -3.46054
C -0.46189 -0.00002 -2.36779
C -1.77454 0.00008 -2.75324
H -2.62301 -0.00004 -4.83408
H -2.62647 0.00014 -2.09199
C 1.49413 0.00002 -6.21633
C 0.18362 0.00003 -5.83107
O -0.62454 -0.00005 -6.92065
C 0.17917 0.00002 -8.0098
C 1.48436 0.00014 -7.64023
H 2.34796 0.00002 -5.55769
H 2.33673 0.00024 -8.30197
H -0.32446 0. -8.96259
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 0 0 0 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 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 37 NQM= 37 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= 1 12 12 16 12 12 1 1 12 12
AtmWgt= 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 1 0 0 0 0 0 1 1 0 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 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 1.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 16 12 12 1 1 12 12 16 12 12
AtmWgt= 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000
NucSpn= 0 0 0 1 1 0 0 0 0 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= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 1 1 12 12 16 12 12 1 1 12
AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000
NucSpn= 1 1 0 0 0 0 0 1 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 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000
AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000
Atom 31 32 33 34 35 36 37
IAtWgt= 12 16 12 12 1 1 1
AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 1 1 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= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Dec 18 20:02:49 2020, MaxMem= 5138022400 cpu: 1.7 elap: 0.2
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -0.324455 -0.000004 8.962587
2 6 0 1.494127 0.000017 6.216330
3 6 0 0.183615 0.000027 5.831067
4 8 0 -0.624541 -0.000054 6.920654
5 6 0 0.179172 0.000015 8.009803
6 6 0 1.484357 0.000140 7.640231
7 1 0 2.347957 0.000017 5.557694
8 1 0 2.336726 0.000235 8.301970
9 6 0 -1.774539 0.000083 2.753239
10 6 0 -0.461888 -0.000018 2.367794
11 8 0 0.345190 -0.000027 3.460539
12 6 0 -0.460523 0.000018 4.553146
13 6 0 -1.772998 -0.000023 4.170295
14 1 0 -2.626471 0.000142 2.091991
15 1 0 -2.623007 -0.000043 4.834075
16 6 0 1.494275 -0.000111 0.708143
17 6 0 0.181084 -0.000056 1.092951
18 8 0 -0.625386 -0.000025 0.000000
19 6 0 0.181084 -0.000056 -1.092951
20 6 0 1.494275 -0.000111 -0.708143
21 1 0 2.345516 -0.000143 1.370277
22 1 0 2.345516 -0.000143 -1.370277
23 6 0 -1.772998 -0.000023 -4.170295
24 6 0 -0.460523 0.000018 -4.553146
25 8 0 0.345190 -0.000027 -3.460539
26 6 0 -0.461888 -0.000018 -2.367794
27 6 0 -1.774539 0.000083 -2.753239
28 1 0 -2.623007 -0.000043 -4.834075
29 1 0 -2.626471 0.000142 -2.091991
30 6 0 1.494127 0.000017 -6.216330
31 6 0 0.183615 0.000027 -5.831067
32 8 0 -0.624541 -0.000054 -6.920654
33 6 0 0.179172 0.000015 -8.009803
34 6 0 1.484357 0.000140 -7.640231
35 1 0 2.347957 0.000017 -5.557694
36 1 0 2.336726 0.000235 -8.301970
37 1 0 -0.324455 -0.000004 -8.962587
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 3.293808 0.000000
3 C 3.172468 1.365968 0.000000
4 O 2.063866 2.232672 1.356582 0.000000
5 C 1.077700 2.223882 2.178741 1.353588 0.000000
6 C 2.240631 1.423935 2.228229 2.228282 1.356500
7 H 4.328404 1.078345 2.181538 3.270077 3.273602
8 H 2.741952 2.249415 3.277384 3.267589 2.177246
9 C 6.376421 4.762056 3.647930 4.323175 5.607892
10 C 6.596225 4.317085 3.522916 4.555764 5.678312
11 O 5.542649 2.985706 2.376028 3.593435 4.552292
12 C 4.411540 2.566484 1.431082 2.373183 3.515350
13 C 5.006430 3.854914 2.566417 2.980508 4.307295
14 H 7.245990 5.830051 4.677315 5.227209 6.549208
15 H 4.725246 4.342974 2.978443 2.889235 4.235263
16 C 8.452433 5.508187 5.287928 6.563892 7.419146
17 C 7.885857 5.288960 4.738117 5.883125 6.916852
18 O 8.967638 6.567731 5.886920 6.920654 8.050109
19 C 10.068238 7.426282 6.924018 8.053999 9.102754
20 C 9.840264 6.924473 6.669265 7.917571 8.816580
21 H 8.048100 4.920274 4.957062 6.295071 6.984007
22 H 10.672245 7.634230 7.518854 8.806860 9.626991
23 C 13.212527 10.888346 10.190956 11.150251 12.335548
24 C 13.516418 10.945422 10.404172 11.474972 12.579225
25 O 12.441161 9.744837 9.293011 10.426387 11.471543
26 C 11.331214 8.804157 8.224232 9.289872 10.397378
27 C 11.805224 9.546588 8.804810 9.742007 10.938924
28 H 13.986823 11.792466 11.028254 11.923402 13.146004
29 H 11.291721 9.274024 8.406630 9.232307 10.484173
30 C 15.287471 12.432660 12.118466 13.306731 14.286776
31 C 14.802376 12.118466 11.662134 12.777304 13.840871
32 O 15.886076 13.306731 12.777304 13.841308 14.952073
33 C 16.979860 14.286776 13.840871 14.952073 16.019606
34 C 16.701059 13.856564 13.533950 14.712812 15.704365
35 H 14.764157 11.804942 11.592595 12.827506 13.739745
36 H 17.468452 14.542730 14.296105 15.507978 16.453844
37 H 17.925174 15.287471 14.802376 15.886076 16.979860
6 7 8 9 10
6 C 0.000000
7 H 2.254499 0.000000
8 H 1.079088 2.744299 0.000000
9 C 5.873933 4.985974 6.905861 0.000000
10 C 5.620183 4.250964 6.560997 1.368072 0.000000
11 O 4.332150 2.899851 5.235042 2.234620 1.358479
12 C 3.648651 2.982730 4.677423 2.228520 2.185352
13 C 4.759287 4.348235 5.827570 1.417057 2.228905
14 H 6.905206 6.062675 7.949664 1.078442 2.182083
15 H 4.974430 5.023356 6.051880 2.247171 3.279173
16 C 6.932095 4.924116 7.640414 3.855848 2.565349
17 C 6.675732 4.962788 7.524410 2.565349 1.427809
18 O 7.926168 6.303073 8.814580 2.983434 2.373432
19 C 8.829892 6.994742 9.639053 4.314816 3.519967
20 C 8.348380 6.323724 9.049412 4.760915 3.645266
21 H 6.328816 4.187418 6.931699 4.345968 2.979355
22 H 9.051566 6.927971 9.672251 5.829085 4.674900
23 C 12.251485 10.564849 13.131916 6.923534 6.668254
24 C 12.347510 10.493648 13.155934 7.423604 6.920940
25 O 11.159068 9.237944 11.929913 6.565386 5.883948
26 C 10.195510 8.408840 11.030689 5.286590 4.735588
27 C 10.892411 9.277208 11.794920 5.506478 5.286590
28 H 13.133117 11.519520 14.041176 7.634608 7.519132
29 H 10.564803 9.124835 11.518149 4.919557 4.957328
30 C 13.856564 11.804942 14.542730 9.546588 8.804157
31 C 13.533950 11.592595 14.296105 8.804810 8.224232
32 O 14.712812 12.827506 15.507978 9.742007 9.289872
33 C 15.704365 13.739745 16.453844 10.938924 10.397378
34 C 15.280462 13.226149 15.964971 10.892411 10.195510
35 H 13.226149 11.115388 13.859669 9.277208 8.408840
36 H 15.964971 13.859669 16.603940 11.794920 11.030689
37 H 16.701059 14.764157 17.468452 11.805224 11.331214
11 12 13 14 15
11 O 0.000000
12 C 1.357558 0.000000
13 C 2.233937 1.367174 0.000000
14 H 3.271650 3.278508 2.246723 0.000000
15 H 3.270595 2.180655 1.078480 2.742086 0.000000
16 C 2.982630 4.313384 4.760417 4.346905 5.828836
17 C 2.373269 3.519177 3.645337 2.980008 4.675354
18 O 3.594071 4.556130 4.325318 2.894956 5.230561
19 C 4.556446 5.682435 5.614285 4.245730 6.556871
20 C 4.324154 5.612700 5.871476 4.982098 6.904215
21 H 2.893182 4.243172 4.980187 5.024095 6.056741
22 H 5.228584 6.554448 6.903629 6.058709 7.948598
23 C 7.919365 8.821622 8.340590 6.320177 9.044401
24 C 8.054087 9.106292 8.821622 6.989219 9.633081
25 O 6.921078 8.054087 7.919365 6.297726 8.809700
26 C 5.883948 6.920940 6.668254 4.957328 7.519132
27 C 6.565386 7.423604 6.923534 4.919557 7.634608
28 H 8.809700 9.633081 9.044401 6.926067 9.668150
29 H 6.297726 6.989219 6.320177 4.183982 6.926067
30 C 9.744837 10.945422 10.888346 9.274024 11.792466
31 C 9.293011 10.404172 10.190956 8.406630 11.028254
32 O 10.426387 11.474972 11.150251 9.232307 11.923402
33 C 11.471543 12.579225 12.335548 10.484173 13.146004
34 C 11.159068 12.347510 12.251485 10.564803 13.133117
35 H 9.237944 10.493648 10.564849 9.124835 11.519520
36 H 11.929913 13.155934 13.131916 11.518149 14.041176
37 H 12.441161 13.516418 13.212527 11.291721 13.986823
16 17 18 19 20
16 C 0.000000
17 C 1.368411 0.000000
18 O 2.234822 1.358284 0.000000
19 C 2.228993 2.185902 1.358284 0.000000
20 C 1.416286 2.228993 2.234822 1.368411 0.000000
21 H 1.078440 2.182126 3.271684 3.279064 2.245983
22 H 2.245983 3.279064 3.271684 2.182126 1.078440
23 C 5.871476 5.614285 4.325318 3.645337 4.760417
24 C 5.612700 5.682435 4.556130 3.519177 4.313384
25 O 4.324154 4.556446 3.594071 2.373269 2.982630
26 C 3.645266 3.519967 2.373432 1.427809 2.565349
27 C 4.760915 4.314816 2.983434 2.565349 3.855848
28 H 6.904215 6.556871 5.230561 4.675354 5.828836
29 H 4.982098 4.245730 2.894956 2.980008 4.346905
30 C 6.924473 7.426282 6.567731 5.288960 5.508187
31 C 6.669265 6.924018 5.886920 4.738117 5.287928
32 O 7.917571 8.053999 6.920654 5.883125 6.563892
33 C 8.816580 9.102754 8.050109 6.916852 7.419146
34 C 8.348380 8.829892 7.926168 6.675732 6.932095
35 H 6.323724 6.994742 6.303073 4.962788 4.924116
36 H 9.049412 9.639053 8.814580 7.524410 7.640414
37 H 9.840264 10.068238 8.967638 7.885857 8.452433
21 22 23 24 25
21 H 0.000000
22 H 2.740554 0.000000
23 C 6.903629 4.980187 0.000000
24 C 6.554448 4.243172 1.367174 0.000000
25 O 5.228584 2.893182 2.233937 1.357558 0.000000
26 C 4.674900 2.979355 2.228905 2.185352 1.358479
27 C 5.829085 4.345968 1.417057 2.228520 2.234620
28 H 7.948598 6.056741 1.078480 2.180655 3.270595
29 H 6.058709 5.024095 2.246723 3.278508 3.271650
30 C 7.634230 4.920274 3.854914 2.566484 2.985706
31 C 7.518854 4.957062 2.566417 1.431082 2.376028
32 O 8.806860 6.295071 2.980508 2.373183 3.593435
33 C 9.626991 6.984007 4.307295 3.515350 4.552292
34 C 9.051566 6.328816 4.759287 3.648651 4.332150
35 H 6.927971 4.187418 4.348235 2.982730 2.899851
36 H 9.672251 6.931699 5.827570 4.677423 5.235042
37 H 10.672245 8.048100 5.006430 4.411540 5.542649
26 27 28 29 30
26 C 0.000000
27 C 1.368072 0.000000
28 H 3.279173 2.247171 0.000000
29 H 2.182083 1.078442 2.742086 0.000000
30 C 4.317085 4.762056 4.342974 5.830051 0.000000
31 C 3.522916 3.647930 2.978443 4.677315 1.365968
32 O 4.555764 4.323175 2.889235 5.227209 2.232672
33 C 5.678312 5.607892 4.235263 6.549208 2.223882
34 C 5.620183 5.873933 4.974430 6.905206 1.423935
35 H 4.250964 4.985974 5.023356 6.062675 1.078345
36 H 6.560997 6.905861 6.051880 7.949664 2.249415
37 H 6.596225 6.376421 4.725246 7.245990 3.293808
31 32 33 34 35
31 C 0.000000
32 O 1.356582 0.000000
33 C 2.178741 1.353588 0.000000
34 C 2.228229 2.228282 1.356500 0.000000
35 H 2.181538 3.270077 3.273602 2.254499 0.000000
36 H 3.277384 3.267589 2.177246 1.079088 2.744299
37 H 3.172468 2.063866 1.077700 2.240631 4.328404
36 37
36 H 0.000000
37 H 2.741952 0.000000
Stoichiometry C20H12O5
Framework group CS[SG(O),X(C20H12O4)]
Deg. of freedom 53
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -0.000013 0.324455 8.962587
2 6 0 0.000057 -1.494127 6.216330
3 6 0 0.000032 -0.183615 5.831067
4 8 0 -0.000071 0.624541 6.920654
5 6 0 0.000020 -0.179172 8.009803
6 6 0 0.000180 -1.484357 7.640231
7 1 0 0.000080 -2.347957 5.557694
8 1 0 0.000298 -2.336726 8.301970
9 6 0 0.000035 1.774539 2.753239
10 6 0 -0.000031 0.461888 2.367794
11 8 0 -0.000018 -0.345190 3.460539
12 6 0 0.000005 0.460523 4.553146
13 6 0 -0.000071 1.772998 4.170295
14 1 0 0.000071 2.626471 2.091991
15 1 0 -0.000114 2.623007 4.834075
16 6 0 -0.000071 -1.494275 0.708143
17 6 0 -0.000051 -0.181084 1.092951
18 8 0 -0.000042 0.625386 -0.000000
19 6 0 -0.000051 -0.181084 -1.092951
20 6 0 -0.000071 -1.494275 -0.708143
21 1 0 -0.000080 -2.345516 1.370277
22 1 0 -0.000080 -2.345516 -1.370277
23 6 0 -0.000071 1.772998 -4.170295
24 6 0 0.000005 0.460523 -4.553146
25 8 0 -0.000018 -0.345190 -3.460539
26 6 0 -0.000031 0.461888 -2.367794
27 6 0 0.000035 1.774539 -2.753239
28 1 0 -0.000114 2.623007 -4.834075
29 1 0 0.000071 2.626471 -2.091991
30 6 0 0.000057 -1.494127 -6.216330
31 6 0 0.000032 -0.183615 -5.831067
32 8 0 -0.000071 0.624541 -6.920654
33 6 0 0.000020 -0.179172 -8.009803
34 6 0 0.000180 -1.484357 -7.640231
35 1 0 0.000080 -2.347957 -5.557694
36 1 0 0.000298 -2.336726 -8.301970
37 1 0 -0.000013 0.324455 -8.962587
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2406346 0.0609304 0.0580780
Leave Link 202 at Fri Dec 18 20:02:49 2020, MaxMem= 5138022400 cpu: 0.8 elap: 0.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l301.exe)
Standard basis: 6-311+G(d,p) (5D, 7F)
Converting basis for Fermi contact spin-spin IFCMod=1.
UnConB: Uncontracting AO basis from 720 functions to 1069 functions (excluding duplicates).
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 558 symmetry adapted cartesian basis functions of A' symmetry.
There are 536 symmetry adapted cartesian basis functions of A" symmetry.
There are 545 symmetry adapted basis functions of A' symmetry.
There are 524 symmetry adapted basis functions of A" symmetry.
1069 basis functions, 1094 primitive gaussians, 1094 cartesian basis functions
86 alpha electrons 86 beta electrons
nuclear repulsion energy 1865.0969489280 Hartrees.
IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000
ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 199590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Dec 18 20:02:49 2020, MaxMem= 5138022400 cpu: 1.5 elap: 0.2
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/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.
One-electron integral symmetry used in STVInt
NBasis= 1069 RedAO= T EigKep= 1.04D-06 NBF= 545 524
NBsUse= 1063 1.00D-06 EigRej= 4.62D-07 NBFU= 543 520
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 199590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 697 697 697 697 697 MxSgAt= 37 MxSgA2= 37.
Leave Link 302 at Fri Dec 18 20:02:52 2020, MaxMem= 5138022400 cpu: 32.5 elap: 2.2
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Dec 18 20:02:52 2020, MaxMem= 5138022400 cpu: 2.3 elap: 0.2
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l308.exe)
Leave Link 308 at Fri Dec 18 20:02:53 2020, MaxMem= 5138022400 cpu: 4.3 elap: 0.3
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l401.exe)
ExpMin= 4.38D-02 ExpMax= 7.73D+04 ExpMxC= 7.73D+04 IAcc=4 IRadAn= 199590 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 199590 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 199590 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
Petite list used in FoFCou.
Harris En= -1144.69764036828
JPrj=0 DoOrth=F DoCkMO=F.
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') (A") (A') (A") (A') (A") (A') (A")
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(A") (A") (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') (A") (A") (A") (A") (A') (A")
(A') (A") (A") (A') (A") (A') (A') (A") (A") (A')
(A') (A") (A") (A') (A') (A") (A') (A") (A") (A')
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(A') (A') (A") (A') (A") (A") (A') (A') (A") (A")
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(A') (A") (A") (A') (A") (A') (A") (A') (A") (A')
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(A') (A") (A") (A") (A') (A") (A') (A') (A') (A")
(A') (A") (A") (A') (A') (A") (A') (A") (A') (A")
(A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
(A') (A") (A") (A") (A') (A') (A') (A") (A") (A")
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(A") (A') (A') (A") (A") (A') (A') (A') (A") (A")
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(A") (A') (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A') (A") (A') (A') (A") (A") (A") (A") (A")
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(A') (A") (A") (A') (A") (A') (A') (A") (A") (A")
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(A") (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A") (A') (A')
(A') (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A') (A') (A") (A")
(A') (A') (A") (A") (A') (A") (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A") (A') (A')
(A") (A") (A') (A") (A') (A") (A') (A") (A') (A")
(A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A') (A") (A") (A')
(A") (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A') (A') (A") (A") (A') (A') (A") (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
(A") (A') (A') (A") (A") (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A") (A') (A') (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 Fri Dec 18 20:02:57 2020, MaxMem= 5138022400 cpu: 55.9 elap: 3.6
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 5138022400 LenX= 5135598344 LenY= 5134400414
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.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 350000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -1143.97931178795
DIIS: error= 4.35D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1143.97931178795 IErMin= 1 ErrMin= 4.35D-02
ErrMax= 4.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D+00 BMatP= 1.61D+00
IDIUse=3 WtCom= 5.65D-01 WtEn= 4.35D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.093 Goal= None Shift= 0.000
GapD= 0.093 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=3.58D-03 MaxDP=4.17D-01 OVMax= 2.61D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 8.57D-04 CP: 1.01D+00
E= -1144.14169696042 Delta-E= -0.162385172468 Rises=F Damp=T
DIIS: error= 3.27D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1144.14169696042 IErMin= 2 ErrMin= 3.27D-02
ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-01 BMatP= 1.61D+00
IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01
Coeff-Com: -0.163D+01 0.263D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.110D+01 0.210D+01
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=1.44D-03 MaxDP=1.57D-01 DE=-1.62D-01 OVMax= 2.12D-01
Cycle 3 Pass 1 IDiag 1:
RMSU= 1.22D-03 CP: 9.96D-01 1.80D+00
E= -1144.33883550194 Delta-E= -0.197138541516 Rises=F Damp=F
DIIS: error= 1.83D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1144.33883550194 IErMin= 3 ErrMin= 1.83D-02
ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 7.76D-01
IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
Coeff-Com: -0.803D+00 0.113D+01 0.669D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.656D+00 0.926D+00 0.730D+00
Gap= 0.120 Goal= None Shift= 0.000
RMSDP=9.02D-04 MaxDP=1.42D-01 DE=-1.97D-01 OVMax= 1.12D-01
Cycle 4 Pass 1 IDiag 1:
RMSU= 4.44D-04 CP: 9.99D-01 2.14D+00 4.05D-01
E= -1144.39803221665 Delta-E= -0.059196714716 Rises=F Damp=F
DIIS: error= 1.09D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1144.39803221665 IErMin= 4 ErrMin= 1.09D-02
ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 1.07D-01
IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
Coeff-Com: -0.254D+00 0.340D+00 0.447D+00 0.466D+00
Coeff-En: 0.000D+00 0.000D+00 0.326D+00 0.674D+00
Coeff: -0.226D+00 0.303D+00 0.434D+00 0.489D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=4.05D-04 MaxDP=4.56D-02 DE=-5.92D-02 OVMax= 5.09D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 1.59D-04 CP: 9.93D-01 2.16D+00 6.38D-01 5.22D-01
E= -1144.43922710245 Delta-E= -0.041194885793 Rises=F Damp=F
DIIS: error= 1.45D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1144.43922710245 IErMin= 5 ErrMin= 1.45D-03
ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-04 BMatP= 4.64D-02
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02
Coeff-Com: -0.851D-01 0.113D+00 0.189D+00 0.242D+00 0.541D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.839D-01 0.111D+00 0.186D+00 0.239D+00 0.548D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=6.69D-05 MaxDP=1.03D-02 DE=-4.12D-02 OVMax= 4.29D-03
Cycle 6 Pass 1 IDiag 1:
RMSU= 6.04D-05 CP: 9.94D-01 2.18D+00 6.41D-01 5.29D-01 9.01D-01
E= -1144.43967844554 Delta-E= -0.000451343094 Rises=F Damp=F
DIIS: error= 5.49D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1144.43967844554 IErMin= 6 ErrMin= 5.49D-04
ErrMax= 5.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-05 BMatP= 7.30D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03
Coeff-Com: -0.253D-01 0.331D-01 0.646D-01 0.912D-01 0.323D+00 0.513D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.926D-01 0.907D+00
Coeff: -0.252D-01 0.329D-01 0.642D-01 0.907D-01 0.322D+00 0.516D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=3.13D-05 MaxDP=3.51D-03 DE=-4.51D-04 OVMax= 2.31D-03
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.03D-05 CP: 9.94D-01 2.17D+00 6.44D-01 5.48D-01 8.46D-01
CP: 6.12D-01
E= -1144.43975433933 Delta-E= -0.000075893791 Rises=F Damp=F
DIIS: error= 1.53D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1144.43975433933 IErMin= 7 ErrMin= 1.53D-04
ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 9.63D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
Coeff-Com: -0.593D-02 0.767D-02 0.175D-01 0.259D-01 0.120D+00 0.263D+00
Coeff-Com: 0.572D+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: -0.592D-02 0.766D-02 0.175D-01 0.258D-01 0.120D+00 0.262D+00
Coeff: 0.572D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=8.06D-06 MaxDP=1.43D-03 DE=-7.59D-05 OVMax= 7.19D-04
Cycle 8 Pass 1 IDiag 1:
RMSU= 5.02D-06 CP: 9.94D-01 2.17D+00 6.45D-01 5.53D-01 8.50D-01
CP: 6.53D-01 7.20D-01
E= -1144.43975818565 Delta-E= -0.000003846322 Rises=F Damp=F
DIIS: error= 7.51D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1144.43975818565 IErMin= 8 ErrMin= 7.51D-05
ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 6.05D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.208D-02-0.276D-02-0.308D-02-0.373D-02 0.833D-02 0.603D-01
Coeff-Com: 0.376D+00 0.563D+00
Coeff: 0.208D-02-0.276D-02-0.308D-02-0.373D-02 0.833D-02 0.603D-01
Coeff: 0.376D+00 0.563D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=3.19D-06 MaxDP=3.67D-04 DE=-3.85D-06 OVMax= 2.70D-04
Cycle 9 Pass 1 IDiag 1:
RMSU= 9.37D-07 CP: 9.94D-01 2.17D+00 6.45D-01 5.51D-01 8.61D-01
CP: 6.54D-01 8.16D-01 6.25D-01
E= -1144.43975967091 Delta-E= -0.000001485254 Rises=F Damp=F
DIIS: error= 7.08D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1144.43975967091 IErMin= 9 ErrMin= 7.08D-06
ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.71D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.958D-03-0.127D-02-0.158D-02-0.206D-02 0.670D-03 0.202D-01
Coeff-Com: 0.141D+00 0.232D+00 0.610D+00
Coeff: 0.958D-03-0.127D-02-0.158D-02-0.206D-02 0.670D-03 0.202D-01
Coeff: 0.141D+00 0.232D+00 0.610D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=4.44D-07 MaxDP=5.86D-05 DE=-1.49D-06 OVMax= 4.45D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 3.39D-07 CP: 9.94D-01 2.17D+00 6.45D-01 5.51D-01 8.61D-01
CP: 6.57D-01 8.18D-01 6.49D-01 8.61D-01
E= -1144.43975968461 Delta-E= -0.000000013702 Rises=F Damp=F
DIIS: error= 5.22D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1144.43975968461 IErMin=10 ErrMin= 5.22D-06
ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 1.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.221D-03-0.291D-03-0.416D-03-0.595D-03-0.120D-02 0.184D-02
Coeff-Com: 0.186D-01 0.404D-01 0.373D+00 0.568D+00
Coeff: 0.221D-03-0.291D-03-0.416D-03-0.595D-03-0.120D-02 0.184D-02
Coeff: 0.186D-01 0.404D-01 0.373D+00 0.568D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=2.67D-07 MaxDP=5.11D-05 DE=-1.37D-08 OVMax= 3.30D-05
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.60D-07 CP: 9.94D-01 2.17D+00 6.45D-01 5.51D-01 8.61D-01
CP: 6.57D-01 8.17D-01 6.45D-01 9.37D-01 6.99D-01
E= -1144.43975969027 Delta-E= -0.000000005660 Rises=F Damp=F
DIIS: error= 1.81D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1144.43975969027 IErMin=11 ErrMin= 1.81D-06
ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 6.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.482D-04-0.626D-04-0.109D-03-0.167D-03-0.834D-03-0.823D-03
Coeff-Com: -0.237D-02 0.924D-03 0.158D+00 0.341D+00 0.504D+00
Coeff: 0.482D-04-0.626D-04-0.109D-03-0.167D-03-0.834D-03-0.823D-03
Coeff: -0.237D-02 0.924D-03 0.158D+00 0.341D+00 0.504D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=8.64D-08 MaxDP=1.45D-05 DE=-5.66D-09 OVMax= 1.10D-05
Cycle 12 Pass 1 IDiag 1:
RMSU= 4.75D-08 CP: 9.94D-01 2.17D+00 6.45D-01 5.51D-01 8.61D-01
CP: 6.57D-01 8.18D-01 6.47D-01 9.33D-01 7.94D-01
CP: 7.03D-01
E= -1144.43975969113 Delta-E= -0.000000000859 Rises=F Damp=F
DIIS: error= 4.33D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1144.43975969113 IErMin=12 ErrMin= 4.33D-07
ErrMax= 4.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 8.67D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.148D-04 0.196D-04 0.211D-04 0.305D-04-0.158D-03-0.606D-03
Coeff-Com: -0.384D-02-0.666D-02-0.810D-02 0.243D-01 0.193D+00 0.802D+00
Coeff: -0.148D-04 0.196D-04 0.211D-04 0.305D-04-0.158D-03-0.606D-03
Coeff: -0.384D-02-0.666D-02-0.810D-02 0.243D-01 0.193D+00 0.802D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=3.63D-08 MaxDP=4.94D-06 DE=-8.59D-10 OVMax= 4.26D-06
Cycle 13 Pass 1 IDiag 1:
RMSU= 1.65D-08 CP: 9.94D-01 2.17D+00 6.45D-01 5.51D-01 8.61D-01
CP: 6.57D-01 8.18D-01 6.47D-01 9.43D-01 8.06D-01
CP: 7.81D-01 9.46D-01
E= -1144.43975969121 Delta-E= -0.000000000082 Rises=F Damp=F
DIIS: error= 1.39D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1144.43975969121 IErMin=13 ErrMin= 1.39D-07
ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-12 BMatP= 4.52D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.924D-05 0.122D-04 0.155D-04 0.222D-04-0.480D-04-0.257D-03
Coeff-Com: -0.182D-02-0.335D-02-0.107D-01-0.248D-02 0.790D-01 0.419D+00
Coeff-Com: 0.520D+00
Coeff: -0.924D-05 0.122D-04 0.155D-04 0.222D-04-0.480D-04-0.257D-03
Coeff: -0.182D-02-0.335D-02-0.107D-01-0.248D-02 0.790D-01 0.419D+00
Coeff: 0.520D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=1.02D-08 MaxDP=1.16D-06 DE=-8.23D-11 OVMax= 1.63D-06
Cycle 14 Pass 1 IDiag 1:
RMSU= 5.78D-09 CP: 9.94D-01 2.17D+00 6.45D-01 5.51D-01 8.61D-01
CP: 6.57D-01 8.18D-01 6.46D-01 9.43D-01 8.11D-01
CP: 7.86D-01 9.87D-01 8.68D-01
E= -1144.43975969121 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 5.75D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=13 EnMin= -1144.43975969121 IErMin=14 ErrMin= 5.75D-08
ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-13 BMatP= 7.10D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.967D-06 0.126D-05 0.246D-05 0.293D-05 0.781D-05 0.125D-04
Coeff-Com: -0.330D-04-0.156D-03-0.382D-02-0.719D-02-0.410D-02 0.259D-01
Coeff-Com: 0.253D+00 0.736D+00
Coeff: -0.967D-06 0.126D-05 0.246D-05 0.293D-05 0.781D-05 0.125D-04
Coeff: -0.330D-04-0.156D-03-0.382D-02-0.719D-02-0.410D-02 0.259D-01
Coeff: 0.253D+00 0.736D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=3.06D-09 MaxDP=2.94D-07 DE= 2.27D-12 OVMax= 4.70D-07
SCF Done: E(RPBE1PBE) = -1144.43975969 A.U. after 14 cycles
NFock= 14 Conv=0.31D-08 -V/T= 2.0042
KE= 1.139611040561D+03 PE=-6.401151748421D+03 EE= 2.252003999241D+03
Leave Link 502 at Fri Dec 18 20:07:38 2020, MaxMem= 5138022400 cpu: 4455.0 elap: 281.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 1063
NBasis= 1069 NAE= 86 NBE= 86 NFC= 0 NFV= 0
NROrb= 1063 NOA= 86 NOB= 86 NVA= 977 NVB= 977
**** Warning!!: The largest alpha MO coefficient is 0.16050264D+03
Leave Link 801 at Fri Dec 18 20:07:38 2020, MaxMem= 5138022400 cpu: 1.1 elap: 0.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=1111111111111111111111111111111111111
Direct CPHF calculation.
Differentiating once with respect to Fermi-contact.
Electric field/nuclear overlap derivatives assumed to be zero.
Using symmetry in CPHF.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
MDV= 5138022400 using IRadAn= 199590.
Solving linear equations simultaneously, MaxMat= 384.
There are 19 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 19.
19 vectors produced by pass 0 Test12= 4.42D-17 5.26D-11 XBig12= 4.29D+01 1.86D+00.
AX will form 19 AO Fock derivatives at one time.
IMat= 1 ErrA= 8.84D-02 8.84D-02
IMat= 1 ErrB= 8.84D-02 8.84D-02
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 360000000 NMat= 19 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 19 NMatS0= 0 NMatT0= 19 NMatD0= 19 NMtDS0= 0 NMtDT0= 0
Integrals replicated using symmetry in FoFCou.
19 vectors produced by pass 1 Test12= 4.42D-17 5.26D-11 XBig12= 3.46D-01 1.11D-01.
IMat= 1 ErrA= 2.95D-02 2.95D-02
IMat= 1 ErrB= 2.95D-02 2.95D-02
19 vectors produced by pass 2 Test12= 4.42D-17 5.26D-11 XBig12= 1.27D-02 3.40D-02.
IMat= 1 ErrA= 4.63D-03 4.55D-03
IMat= 1 ErrB= 4.63D-03 4.55D-03
19 vectors produced by pass 3 Test12= 4.42D-17 5.26D-11 XBig12= 1.88D-04 4.42D-03.
IMat= 1 ErrA= 1.01D-03 1.01D-03
IMat= 1 ErrB= 1.01D-03 1.01D-03
19 vectors produced by pass 4 Test12= 4.42D-17 5.26D-11 XBig12= 1.67D-06 2.56D-04.
IMat= 1 ErrA= 3.08D-04 3.08D-04
IMat= 1 ErrB= 3.08D-04 3.08D-04
19 vectors produced by pass 5 Test12= 4.42D-17 5.26D-11 XBig12= 3.23D-08 3.02D-05.
IMat= 1 ErrA= 1.50D-05 1.50D-05
IMat= 1 ErrB= 1.50D-05 1.50D-05
19 vectors produced by pass 6 Test12= 4.42D-17 5.26D-11 XBig12= 1.50D-10 1.50D-06.
IMat= 1 ErrA= 1.36D-06 1.66D-06
IMat= 1 ErrB= 1.36D-06 1.66D-06
19 vectors produced by pass 7 Test12= 4.42D-17 5.26D-11 XBig12= 1.30D-12 1.38D-07.
IMat= 1 ErrA= 3.89D-07 2.92D-06
IMat= 1 ErrB= 3.89D-07 2.92D-06
19 vectors produced by pass 8 Test12= 4.42D-17 5.26D-11 XBig12= 1.28D-14 1.29D-08.
IMat= 1 ErrA= 7.39D-07 1.24D-06
IMat= 1 ErrB= 7.39D-07 1.24D-06
19 vectors produced by pass 9 Test12= 4.42D-17 5.26D-11 XBig12= 1.26D-16 1.59D-09.
IMat= 1 ErrA= 7.94D-07 2.28D-06
IMat= 1 ErrB= 7.94D-07 2.28D-06
18 vectors produced by pass 10 Test12= 4.42D-17 5.26D-11 XBig12= 7.39D-18 3.13D-10.
IMat= 1 ErrA= 3.84D-07 1.28D-06
IMat= 1 ErrB= 3.84D-07 1.28D-06
16 vectors produced by pass 11 Test12= 4.42D-17 5.26D-11 XBig12= 3.88D-18 1.84D-10.
IMat= 1 ErrA= 2.82D-07 2.73D-07
IMat= 1 ErrB= 2.82D-07 2.73D-07
8 vectors produced by pass 12 Test12= 4.42D-17 5.26D-11 XBig12= 1.45D-18 1.20D-10.
IMat= 1 ErrA= 1.06D-07 1.07D-07
IMat= 1 ErrB= 1.06D-07 1.07D-07
1 vectors produced by pass 13 Test12= 4.42D-17 5.26D-11 XBig12= 7.27D-19 9.37D-11.
IMat= 1 ErrA= 1.12D-07 2.33D-07
IMat= 1 ErrB= 1.12D-07 2.33D-07
InvSVY: IOpt=1 It= 1 EMax= 4.44D-15
Solved reduced A of dimension 233 with 19 vectors.
Max diff in FC couplings: IJMax= 32 20 Diff= 1.04D-01 IJMaxR= 32 29 DiffR= 1.31D+00
Fermi Contact (FC) contribution to K (Hz):
1 2 3 4 5
1 0.123400D+11
2 0.847371D+00 0.123400D+11
3 0.935645D+00 0.392648D+02 0.123400D+11
4 0.508185D+01 0.686091D+00 -0.147225D+02 0.123400D+11
5 0.252619D+02 0.176785D+00 0.251533D+01 -0.182045D+02 0.123400D+11
6 0.169661D+01 0.279864D+02 0.966704D+00 -0.366870D+00 0.378180D+02
7 0.203063D-01 0.220773D+02 0.120155D+01 0.705267D+00 0.106317D+01
8 0.888902D-01 0.553503D+00 0.983303D+00 0.789063D+00 0.142533D+01
9 0.576735D-01 -0.171319D+00 0.174120D+01 -0.165918D+00 -0.236947D+00
10 -0.456642D-01 0.284059D+00 0.183231D+01 0.548929D+00 0.278934D+00
11 0.153541D+00 0.918958D-01 0.153913D+02 0.306900D+01 0.381025D+00
12 0.236692D+00 0.197864D+01 0.495482D+02 0.151915D+02 0.177310D+01
13 -0.827839D-01 0.114120D+01 0.185110D+01 0.228736D+00 0.243151D+00
14 -0.501139D-02 0.897250D-01 -0.228323D-01 0.253713D-02 0.169934D-01
15 0.143077D-01 -0.113958D+00 0.225849D+00 0.469191D-01 -0.584717D-01
16 -0.268735D-01 0.159341D+00 -0.313535D+00 0.802405D-01 0.766215D-01
17 0.498578D-01 -0.303530D+00 0.826846D+00 0.235753D+00 -0.139534D+00
18 -0.152085D-02 0.144781D-01 0.322992D+00 0.645288D-01 0.327599D-01
19 -0.196283D-01 0.125690D+00 -0.202881D+00 0.397157D-01 0.818054D-01
20 0.203163D-01 -0.129834D+00 0.227861D+00 -0.274196D-01 -0.833230D-01
21 0.499247D-02 -0.309182D-01 0.561200D-01 -0.115445D-01 -0.177922D-01
22 -0.173677D-02 0.109544D-01 -0.195397D-01 0.201972D-02 0.709224D-02
23 0.720516D-02 -0.456370D-01 0.806649D-01 -0.103010D-01 -0.294574D-01
24 -0.700852D-02 0.444742D-01 -0.782022D-01 0.106077D-01 0.286351D-01
25 -0.147731D-02 0.902145D-02 -0.106541D-01 0.387787D-02 0.652912D-02
26 0.163729D-01 -0.103837D+00 0.192935D+00 -0.181798D-01 -0.660647D-01
27 -0.947438D-02 0.602343D-01 -0.106982D+00 0.135632D-01 0.386882D-01
28 -0.587465D-03 0.370671D-02 -0.656482D-02 0.796816D-03 0.240189D-02
29 0.180194D-02 -0.114369D-01 0.202383D-01 -0.262153D-02 -0.734975D-02
30 -0.316586D-02 0.200388D-01 -0.353844D-01 0.463175D-02 0.129325D-01
31 0.558568D-02 -0.353844D-01 0.627917D-01 -0.805268D-02 -0.227997D-01
32 -0.742377D-03 0.463175D-02 -0.805268D-02 0.100054D-02 0.305682D-02
33 -0.204276D-02 0.129325D-01 -0.227997D-01 0.305682D-02 0.833030D-02
34 0.228199D-02 -0.144346D-01 0.254646D-01 -0.334251D-02 -0.932260D-02
35 0.631160D-03 -0.399146D-02 0.704281D-02 -0.924720D-03 -0.257519D-02
36 -0.150140D-03 0.947942D-03 -0.167290D-02 0.216120D-03 0.613050D-03
37 0.499982D-03 -0.316586D-02 0.558568D-02 -0.742377D-03 -0.204276D-02
6 7 8 9 10
6 0.123400D+11
7 0.518547D+00 0.123400D+11
8 0.217652D+02 0.134368D+00 0.123400D+11
9 0.374495D+00 0.812439D-01 -0.461187D-02 0.123400D+11
10 -0.271972D+00 -0.723356D-01 0.157108D-01 0.385957D+02 0.123400D+11
11 -0.143054D+00 0.556396D-01 -0.294567D-02 0.389125D+00 -0.141035D+02
12 0.175804D+01 0.232910D+00 -0.146806D-01 0.432210D+00 0.329334D+01
13 -0.154557D+00 -0.120290D+00 0.823247D-01 0.290976D+02 0.436056D+00
14 -0.103078D-01 -0.558935D-02 0.274883D-02 0.220629D+02 0.119114D+01
15 0.729611D-01 0.188126D-01 -0.353093D-02 0.547339D+00 0.107160D+01
16 -0.124253D+00 -0.339966D-01 0.790532D-02 0.120020D+01 0.178557D+01
17 0.212169D+00 0.592625D-01 -0.138018D-01 0.177545D+01 0.501590D+02
18 -0.152956D-01 -0.436294D-02 0.773675D-03 0.155908D+00 0.155780D+02
19 -0.908211D-01 -0.251455D-01 0.594757D-02 0.324428D+00 0.181040D+01
20 0.927119D-01 0.256669D-01 -0.606350D-02 -0.207199D+00 0.177148D+01
21 0.229989D-01 0.628796D-02 -0.149097D-02 -0.123167D+00 0.233975D+00
22 -0.784634D-02 -0.217428D-02 0.507682D-03 0.933958D-01 -0.258266D-01
23 0.328180D-01 0.907764D-02 -0.215071D-02 -0.138755D+00 0.236291D+00
24 -0.320252D-01 -0.885302D-02 0.210475D-02 0.133630D+00 -0.209817D+00
25 -0.665150D-02 -0.183532D-02 0.410919D-03 0.159905D-01 0.321521D+00
26 0.741872D-01 0.205492D-01 -0.488086D-02 -0.336068D+00 0.859842D+00
27 -0.432501D-01 -0.119688D-01 0.284128D-02 0.184951D+00 -0.336068D+00
28 -0.266354D-02 -0.736618D-03 0.173632D-03 0.112285D-01 -0.194140D-01
29 0.822062D-02 0.227120D-02 -0.539599D-03 -0.348793D-01 0.602838D-01
30 -0.144346D-01 -0.399146D-02 0.947942D-03 0.602343D-01 -0.103837D+00
31 0.254646D-01 0.704281D-02 -0.167290D-02 -0.106982D+00 0.192935D+00
32 -0.334251D-02 -0.924720D-03 0.216120D-03 0.135632D-01 -0.181798D-01
33 -0.932260D-02 -0.257519D-02 0.613050D-03 0.386882D-01 -0.660647D-01
34 0.103997D-01 0.287542D-02 -0.683020D-03 -0.432501D-01 0.741872D-01
35 0.287542D-02 0.794415D-03 -0.188747D-03 -0.119688D-01 0.205492D-01
36 -0.683020D-03 -0.188747D-03 0.447436D-04 0.284128D-02 -0.488086D-02
37 0.228199D-02 0.631160D-03 -0.150140D-03 -0.947438D-02 0.163729D-01
11 12 13 14 15
11 0.123400D+11
12 -0.141152D+02 0.123400D+11
13 0.330682D+00 0.385643D+02 0.123400D+11
14 0.652410D+00 0.107447D+01 0.537703D+00 0.123400D+11
15 0.661182D+00 0.118524D+01 0.220852D+02 0.141799D+00 0.123400D+11
16 0.151764D+00 0.306211D+00 -0.200903D+00 -0.123743D+00 0.921503D-01
17 0.155766D+02 0.181516D+01 0.177112D+01 0.237570D+00 -0.230902D-01
18 0.329575D+01 0.488583D+00 -0.111146D+00 0.559405D-01 -0.513984D-02