Entering Gaussian System, Link 0=g16
Input=charges.com
Output=charges.log
Initial command:
/home/ros/g16/l1.exe "/home/ros/tmp/Gau-1848768.inp" -scrdir="/home/ros/tmp/"
Entering Link 1 = /home/ros/g16/l1.exe PID= 1848770.
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
1-May-2024
******************************************
%chk=gau.chk
%mem=16GB
%nprocshared=12
Will use up to 12 processors via shared memory.
------------------------------------------------------------
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt
------------------------------------------------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,32=2,38=5/2;
6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,32=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2;
99/9=1/99;
---------------------
remark line goes here
---------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 7.047 -4.868 2.117
C 7.195 -4.68 3.635
O 6.969 -6.266 1.84
C 4.42 -2.687 0.98
C 5.686 -2.874 1.282
N 5.843 -4.217 1.692
C 4.581 -4.831 1.617
C 3.701 -3.927 1.188
H 7.916 -4.417 1.621
H 8.113 -5.178 3.977
H 7.25 -3.607 3.865
H 4.366 -5.84 1.86
H 2.664 -4.085 1.029
H 6.326 -5.121 4.143
H 7.794 -6.709 2.156
C 3.914 -1.418 0.522
C 4.777 -0.403 0.407
C 6.222 -0.599 0.747
C 6.662 -1.789 1.17
F 7.958 -1.958 1.474
F 2.618 -1.26 0.222
F 4.347 0.794 -0.016
F 7.079 0.424 0.629
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5367 estimate D2E/DX2 !
! R2 R(1,3) 1.4273 estimate D2E/DX2 !
! R3 R(1,6) 1.4332 estimate D2E/DX2 !
! R4 R(1,9) 1.0975 estimate D2E/DX2 !
! R5 R(2,10) 1.099 estimate D2E/DX2 !
! R6 R(2,11) 1.0988 estimate D2E/DX2 !
! R7 R(2,14) 1.099 estimate D2E/DX2 !
! R8 R(3,15) 0.9883 estimate D2E/DX2 !
! R9 R(4,5) 1.3149 estimate D2E/DX2 !
! R10 R(4,8) 1.4484 estimate D2E/DX2 !
! R11 R(4,16) 1.4409 estimate D2E/DX2 !
! R12 R(5,6) 1.4129 estimate D2E/DX2 !
! R13 R(5,19) 1.4637 estimate D2E/DX2 !
! R14 R(6,7) 1.4054 estimate D2E/DX2 !
! R15 R(7,8) 1.3325 estimate D2E/DX2 !
! R16 R(7,12) 1.0599 estimate D2E/DX2 !
! R17 R(8,13) 1.0609 estimate D2E/DX2 !
! R18 R(16,17) 1.3372 estimate D2E/DX2 !
! R19 R(16,21) 1.3396 estimate D2E/DX2 !
! R20 R(17,18) 1.4973 estimate D2E/DX2 !
! R21 R(17,22) 1.3404 estimate D2E/DX2 !
! R22 R(18,19) 1.3374 estimate D2E/DX2 !
! R23 R(18,23) 1.3397 estimate D2E/DX2 !
! R24 R(19,20) 1.3419 estimate D2E/DX2 !
! A1 A(2,1,3) 108.469 estimate D2E/DX2 !
! A2 A(2,1,6) 108.5578 estimate D2E/DX2 !
! A3 A(2,1,9) 108.6561 estimate D2E/DX2 !
! A4 A(3,1,6) 109.9648 estimate D2E/DX2 !
! A5 A(3,1,9) 110.9803 estimate D2E/DX2 !
! A6 A(6,1,9) 110.1507 estimate D2E/DX2 !
! A7 A(1,2,10) 109.4159 estimate D2E/DX2 !
! A8 A(1,2,11) 109.3335 estimate D2E/DX2 !
! A9 A(1,2,14) 109.352 estimate D2E/DX2 !
! A10 A(10,2,11) 109.6078 estimate D2E/DX2 !
! A11 A(10,2,14) 109.5629 estimate D2E/DX2 !
! A12 A(11,2,14) 109.5545 estimate D2E/DX2 !
! A13 A(1,3,15) 109.3519 estimate D2E/DX2 !
! A14 A(5,4,8) 108.8577 estimate D2E/DX2 !
! A15 A(5,4,16) 122.437 estimate D2E/DX2 !
! A16 A(8,4,16) 128.7053 estimate D2E/DX2 !
! A17 A(4,5,6) 107.9875 estimate D2E/DX2 !
! A18 A(4,5,19) 121.2668 estimate D2E/DX2 !
! A19 A(6,5,19) 130.7456 estimate D2E/DX2 !
! A20 A(1,6,5) 127.6721 estimate D2E/DX2 !
! A21 A(1,6,7) 124.8707 estimate D2E/DX2 !
! A22 A(5,6,7) 107.4569 estimate D2E/DX2 !
! A23 A(6,7,8) 108.2882 estimate D2E/DX2 !
! A24 A(6,7,12) 125.8605 estimate D2E/DX2 !
! A25 A(8,7,12) 125.8513 estimate D2E/DX2 !
! A26 A(4,8,7) 107.4098 estimate D2E/DX2 !
! A27 A(4,8,13) 126.241 estimate D2E/DX2 !
! A28 A(7,8,13) 126.3492 estimate D2E/DX2 !
! A29 A(4,16,17) 117.9812 estimate D2E/DX2 !
! A30 A(4,16,21) 120.9837 estimate D2E/DX2 !
! A31 A(17,16,21) 121.0351 estimate D2E/DX2 !
! A32 A(16,17,18) 120.2593 estimate D2E/DX2 !
! A33 A(16,17,22) 119.8635 estimate D2E/DX2 !
! A34 A(18,17,22) 119.8772 estimate D2E/DX2 !
! A35 A(17,18,19) 120.3836 estimate D2E/DX2 !
! A36 A(17,18,23) 119.8257 estimate D2E/DX2 !
! A37 A(19,18,23) 119.7906 estimate D2E/DX2 !
! A38 A(5,19,18) 117.6719 estimate D2E/DX2 !
! A39 A(5,19,20) 122.2306 estimate D2E/DX2 !
! A40 A(18,19,20) 120.0974 estimate D2E/DX2 !
! D1 D(3,1,2,10) 60.3073 estimate D2E/DX2 !
! D2 D(3,1,2,11) -179.6435 estimate D2E/DX2 !
! D3 D(3,1,2,14) -59.6983 estimate D2E/DX2 !
! D4 D(6,1,2,10) 179.77 estimate D2E/DX2 !
! D5 D(6,1,2,11) -60.1808 estimate D2E/DX2 !
! D6 D(6,1,2,14) 59.7644 estimate D2E/DX2 !
! D7 D(9,1,2,10) -60.4359 estimate D2E/DX2 !
! D8 D(9,1,2,11) 59.6133 estimate D2E/DX2 !
! D9 D(9,1,2,14) 179.5585 estimate D2E/DX2 !
! D10 D(2,1,3,15) -60.0796 estimate D2E/DX2 !
! D11 D(6,1,3,15) -178.656 estimate D2E/DX2 !
! D12 D(9,1,3,15) 59.2137 estimate D2E/DX2 !
! D13 D(2,1,6,5) 88.9732 estimate D2E/DX2 !
! D14 D(2,1,6,7) -90.7867 estimate D2E/DX2 !
! D15 D(3,1,6,5) -152.505 estimate D2E/DX2 !
! D16 D(3,1,6,7) 27.7351 estimate D2E/DX2 !
! D17 D(9,1,6,5) -29.8838 estimate D2E/DX2 !
! D18 D(9,1,6,7) 150.3563 estimate D2E/DX2 !
! D19 D(8,4,5,6) -0.0191 estimate D2E/DX2 !
! D20 D(8,4,5,19) -179.9264 estimate D2E/DX2 !
! D21 D(16,4,5,6) -179.9917 estimate D2E/DX2 !
! D22 D(16,4,5,19) 0.101 estimate D2E/DX2 !
! D23 D(5,4,8,7) 0.0372 estimate D2E/DX2 !
! D24 D(5,4,8,13) 179.959 estimate D2E/DX2 !
! D25 D(16,4,8,7) -179.9925 estimate D2E/DX2 !
! D26 D(16,4,8,13) -0.0707 estimate D2E/DX2 !
! D27 D(5,4,16,17) -0.0827 estimate D2E/DX2 !
! D28 D(5,4,16,21) 179.9865 estimate D2E/DX2 !
! D29 D(8,4,16,17) 179.9505 estimate D2E/DX2 !
! D30 D(8,4,16,21) 0.0198 estimate D2E/DX2 !
! D31 D(4,5,6,1) -179.798 estimate D2E/DX2 !
! D32 D(4,5,6,7) -0.0045 estimate D2E/DX2 !
! D33 D(19,5,6,1) 0.0975 estimate D2E/DX2 !
! D34 D(19,5,6,7) 179.891 estimate D2E/DX2 !
! D35 D(4,5,19,18) -0.1115 estimate D2E/DX2 !
! D36 D(4,5,19,20) 179.9457 estimate D2E/DX2 !
! D37 D(6,5,19,18) -179.9952 estimate D2E/DX2 !
! D38 D(6,5,19,20) 0.0621 estimate D2E/DX2 !
! D39 D(1,6,7,8) 179.829 estimate D2E/DX2 !
! D40 D(1,6,7,12) -0.1689 estimate D2E/DX2 !
! D41 D(5,6,7,8) 0.0282 estimate D2E/DX2 !
! D42 D(5,6,7,12) -179.9697 estimate D2E/DX2 !
! D43 D(6,7,8,4) -0.039 estimate D2E/DX2 !
! D44 D(6,7,8,13) -179.9607 estimate D2E/DX2 !
! D45 D(12,7,8,4) 179.9589 estimate D2E/DX2 !
! D46 D(12,7,8,13) 0.0372 estimate D2E/DX2 !
! D47 D(4,16,17,18) 0.072 estimate D2E/DX2 !
! D48 D(4,16,17,22) 179.9832 estimate D2E/DX2 !
! D49 D(21,16,17,18) -179.9973 estimate D2E/DX2 !
! D50 D(21,16,17,22) -0.0861 estimate D2E/DX2 !
! D51 D(16,17,18,19) -0.0893 estimate D2E/DX2 !
! D52 D(16,17,18,23) -179.9799 estimate D2E/DX2 !
! D53 D(22,17,18,19) 179.9996 estimate D2E/DX2 !
! D54 D(22,17,18,23) 0.1089 estimate D2E/DX2 !
! D55 D(17,18,19,5) 0.1016 estimate D2E/DX2 !
! D56 D(17,18,19,20) -179.9544 estimate D2E/DX2 !
! D57 D(23,18,19,5) 179.9923 estimate D2E/DX2 !
! D58 D(23,18,19,20) -0.0637 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 132 maximum allowed number of steps= 138.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.047000 -4.868000 2.117000
2 6 0 7.195000 -4.680000 3.635000
3 8 0 6.969000 -6.266000 1.840000
4 6 0 4.420000 -2.687000 0.980000
5 6 0 5.686000 -2.874000 1.282000
6 7 0 5.843000 -4.217000 1.692000
7 6 0 4.581000 -4.831000 1.617000
8 6 0 3.701000 -3.927000 1.188000
9 1 0 7.916000 -4.417000 1.621000
10 1 0 8.113000 -5.178000 3.977000
11 1 0 7.250000 -3.607000 3.865000
12 1 0 4.366000 -5.840000 1.860000
13 1 0 2.664000 -4.085000 1.029000
14 1 0 6.326000 -5.121000 4.143000
15 1 0 7.794000 -6.709000 2.156000
16 6 0 3.914000 -1.418000 0.522000
17 6 0 4.777000 -0.403000 0.407000
18 6 0 6.222000 -0.599000 0.747000
19 6 0 6.662000 -1.789000 1.170000
20 9 0 7.958000 -1.958000 1.474000
21 9 0 2.618000 -1.260000 0.222000
22 9 0 4.347000 0.794000 -0.016000
23 9 0 7.079000 0.424000 0.629000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.536741 0.000000
3 O 1.427311 2.405930 0.000000
4 C 3.598702 4.326858 4.477303 0.000000
5 C 2.554522 3.327961 3.669212 1.314887 0.000000
6 N 1.433193 2.411954 2.342687 2.207436 1.412939
7 C 2.516451 3.305771 2.794906 2.242415 2.272245
8 C 3.597810 4.331611 4.071345 1.448387 2.248971
9 H 1.097533 2.155274 2.088916 3.952948 2.732887
10 H 2.166115 1.098950 2.656925 5.368923 4.296716
11 H 2.164910 1.098751 3.354082 4.144698 3.107294
12 H 2.863319 3.535458 2.637704 3.273946 3.297520
13 H 4.583396 5.260724 4.893619 2.245070 3.265427
14 H 2.165300 1.098957 2.651091 4.422868 3.693769
15 H 1.987162 2.581295 0.988297 5.379901 4.462596
16 C 4.925669 5.576412 5.879902 1.440889 2.416096
17 C 5.292752 5.878727 6.421302 2.381687 2.774481
18 C 4.558715 5.093313 5.819583 2.767894 2.397738
19 C 3.244268 3.836430 4.537254 2.422616 1.463675
20 F 3.116323 3.558282 4.435193 3.645946 2.457215
21 F 6.018698 6.655366 6.827090 2.420351 3.625082
22 F 6.625552 7.169769 7.756495 3.621423 4.114845
23 F 5.497311 5.924551 6.799612 4.107530 3.639184
6 7 8 9 10
6 N 0.000000
7 C 1.405441 0.000000
8 C 2.219522 1.332538 0.000000
9 H 2.083835 3.360601 4.265421 0.000000
10 H 3.361197 4.262046 5.367426 2.483680 0.000000
11 H 2.659639 3.698005 4.456919 2.476932 1.795927
12 H 2.200882 1.059884 2.133865 3.832043 4.354302
13 H 3.250082 2.139427 1.060950 5.295677 6.291022
14 H 2.656672 3.083797 4.128957 3.063364 1.795599
15 H 3.198712 3.760422 5.042737 2.356772 2.400367
16 C 3.595044 3.645886 2.604612 5.120333 6.611068
17 C 4.163433 4.594529 3.766472 5.238255 6.831868
18 C 3.758536 4.621645 4.198274 4.267392 5.914053
19 C 2.615039 3.712699 3.652244 2.946574 4.633570
20 F 3.102230 4.436069 4.699022 2.463748 4.081352
21 F 4.615774 4.307138 3.036270 6.323975 7.723068
22 F 5.501400 5.861917 4.914751 6.524726 8.111201
23 F 4.918998 5.901794 5.536657 5.011977 6.607622
11 12 13 14 15
11 H 0.000000
12 H 4.162183 0.000000
13 H 5.413204 2.582129 0.000000
14 H 1.795343 3.093647 4.917371 0.000000
15 H 3.583158 3.548797 5.871321 2.936824 0.000000
16 C 5.205407 4.642050 2.988718 5.713282 6.761585
17 C 5.323449 5.642792 4.290545 6.214227 7.206034
18 C 4.452726 5.670237 4.989097 5.656157 6.464408
19 C 3.303618 4.707262 4.612537 4.478152 5.143930
20 F 2.989539 5.302960 5.722638 4.448770 4.802502
21 F 6.343129 5.168651 2.938365 6.635573 7.760344
22 F 6.546631 6.894178 5.265848 7.496729 8.537822
23 F 5.172030 6.936384 6.323235 6.607740 7.329573
16 17 18 19 20
16 C 0.000000
17 C 1.337243 0.000000
18 C 2.459319 1.497345 0.000000
19 C 2.847639 2.460973 1.337396 0.000000
20 F 4.189492 3.698010 2.321445 1.341862 0.000000
21 F 1.339619 2.330226 3.701535 4.187181 5.529042
22 F 2.317300 1.340387 2.457284 3.665748 4.778381
23 F 3.663555 2.456098 1.339740 2.316018 2.675928
21 22 23
21 F 0.000000
22 F 2.695367 0.000000
23 F 4.785606 2.831386 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.809433 -0.439149 -0.183756
2 6 0 -3.229382 -0.818878 1.244887
3 8 0 -3.901371 0.230868 -0.813014
4 6 0 0.397937 1.182824 -0.003090
5 6 0 -0.309900 0.077226 -0.077591
6 7 0 -1.676365 0.435263 -0.108918
7 6 0 -1.746271 1.837640 -0.047945
8 6 0 -0.504147 2.315827 0.016242
9 1 0 -2.544784 -1.355280 -0.727118
10 1 0 -4.101020 -1.486915 1.204065
11 1 0 -2.395701 -1.330658 1.745200
12 1 0 -2.634568 2.415797 -0.052238
13 1 0 -0.226013 3.338121 0.072557
14 1 0 -3.489538 0.091850 1.802201
15 1 0 -4.683780 -0.372304 -0.840390
16 6 0 1.837959 1.176691 0.046500
17 6 0 2.461749 -0.005762 0.016346
18 6 0 1.670649 -1.274248 -0.068189
19 6 0 0.334519 -1.236491 -0.112465
20 9 0 -0.368770 -2.376834 -0.187262
21 9 0 2.530278 2.321061 0.121946
22 9 0 3.800498 -0.055434 0.060182
23 9 0 2.304532 -2.454180 -0.097462
---------------------------------------------------------------------
Rotational constants (GHZ): 0.8752070 0.3885824 0.2811330
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1139.0328245507 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 3.00D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.736433982 A.U. after 16 cycles
NFock= 16 Conv=0.35D-08 -V/T= 2.0022
SCF density gives NOpUse= 1 NOpAll= 1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
BldTbl: Degeneracy threshold= 1.00D-02
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -26.34447 -26.33458 -26.33218 -26.32636 -20.59351
Alpha occ. eigenvalues -- -15.62972 -11.36285 -11.36080 -11.35283 -11.35080
Alpha occ. eigenvalues -- -11.34867 -11.30440 -11.27978 -11.25590 -11.23769
Alpha occ. eigenvalues -- -11.22906 -1.65773 -1.64691 -1.63952 -1.62891
Alpha occ. eigenvalues -- -1.39326 -1.31413 -1.18016 -1.10364 -1.05590
Alpha occ. eigenvalues -- -1.02158 -0.99974 -0.89838 -0.88281 -0.85302
Alpha occ. eigenvalues -- -0.81836 -0.79377 -0.77526 -0.75812 -0.74397
Alpha occ. eigenvalues -- -0.73476 -0.72609 -0.71682 -0.71565 -0.69850
Alpha occ. eigenvalues -- -0.68735 -0.68621 -0.67589 -0.66504 -0.65268
Alpha occ. eigenvalues -- -0.62768 -0.60843 -0.59350 -0.58483 -0.57216
Alpha occ. eigenvalues -- -0.56416 -0.55419 -0.54878 -0.52315 -0.48590
Alpha occ. eigenvalues -- -0.45890 -0.39305 -0.33455 -0.31785
Alpha virt. eigenvalues -- 0.12233 0.14757 0.18826 0.21361 0.21551
Alpha virt. eigenvalues -- 0.25959 0.26935 0.28420 0.29570 0.30241
Alpha virt. eigenvalues -- 0.31185 0.32417 0.36176 0.37982 0.38675
Alpha virt. eigenvalues -- 0.39353 0.40218 0.42594 0.45085 0.46525
Alpha virt. eigenvalues -- 0.46901 0.52313 0.58514 0.59713 0.62019
Alpha virt. eigenvalues -- 0.63729 0.65289 0.68461 0.68831 0.71314
Alpha virt. eigenvalues -- 0.72382 0.73707 0.75278 0.76870 0.76974
Alpha virt. eigenvalues -- 0.77746 0.78903 0.79917 0.81021 0.82843
Alpha virt. eigenvalues -- 0.83506 0.83564 0.85445 0.87791 0.89958
Alpha virt. eigenvalues -- 0.90203 0.92241 0.94256 0.96481 0.99490
Alpha virt. eigenvalues -- 1.02247 1.04084 1.05438 1.06579 1.07259
Alpha virt. eigenvalues -- 1.10307 1.10947 1.11955 1.13373 1.14161
Alpha virt. eigenvalues -- 1.14503 1.17168 1.17707 1.19515 1.21200
Alpha virt. eigenvalues -- 1.22506 1.24316 1.26491 1.28356 1.29508
Alpha virt. eigenvalues -- 1.31350 1.35187 1.40344 1.42868 1.45199
Alpha virt. eigenvalues -- 1.45514 1.46693 1.48737 1.50224 1.50415
Alpha virt. eigenvalues -- 1.52100 1.53387 1.55008 1.57562 1.58299
Alpha virt. eigenvalues -- 1.61456 1.63158 1.64000 1.64272 1.66167
Alpha virt. eigenvalues -- 1.67174 1.70610 1.71293 1.71453 1.72462
Alpha virt. eigenvalues -- 1.73282 1.75813 1.76800 1.78809 1.80425
Alpha virt. eigenvalues -- 1.88304 1.93364 1.94248 1.97135 1.98853
Alpha virt. eigenvalues -- 2.00296 2.02757 2.03979 2.04443 2.05917
Alpha virt. eigenvalues -- 2.06738 2.07287 2.07615 2.08063 2.08840
Alpha virt. eigenvalues -- 2.10640 2.13090 2.15451 2.16369 2.18365
Alpha virt. eigenvalues -- 2.19673 2.20344 2.22333 2.24401 2.25365
Alpha virt. eigenvalues -- 2.27431 2.30096 2.30519 2.32086 2.36646
Alpha virt. eigenvalues -- 2.37325 2.39887 2.41030 2.45478 2.46697
Alpha virt. eigenvalues -- 2.48420 2.48738 2.52633 2.54837 2.55726
Alpha virt. eigenvalues -- 2.56181 2.58305 2.58802 2.59627 2.60684
Alpha virt. eigenvalues -- 2.61432 2.64120 2.65328 2.68234 2.69351
Alpha virt. eigenvalues -- 2.71954 2.72587 2.77097 2.80322 2.82627
Alpha virt. eigenvalues -- 2.85793 2.87309 2.89396 2.91726 2.93294
Alpha virt. eigenvalues -- 2.98605 3.02126 3.05882 3.08093 3.11534
Alpha virt. eigenvalues -- 3.13065 3.17592 3.21683 3.24813 3.30174
Alpha virt. eigenvalues -- 3.33804 3.39015 3.40172 3.46052 3.50563
Alpha virt. eigenvalues -- 3.54038 3.56400 3.77155 3.87877 4.20697
Alpha virt. eigenvalues -- 4.41807 4.45962 4.47591 4.55864 4.57243
Alpha virt. eigenvalues -- 4.65607 4.72504 4.80766 4.86941 4.95890
Alpha virt. eigenvalues -- 5.12121 5.18182 5.70895 6.35417 7.20907
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.560071 0.377947 0.223801 0.003502 -0.028555 0.205053
2 C 0.377947 5.208236 -0.066260 -0.000036 0.000132 -0.097301
3 O 0.223801 -0.066260 8.406193 0.000029 0.000657 -0.043904
4 C 0.003502 -0.000036 0.000029 5.063046 0.585138 -0.082331
5 C -0.028555 0.000132 0.000657 0.585138 4.760208 0.318158
6 N 0.205053 -0.097301 -0.043904 -0.082331 0.318158 7.323585
7 C -0.023207 -0.001815 0.001370 -0.056815 -0.097735 0.328526
8 C 0.002894 -0.000078 -0.000001 0.478510 -0.081734 -0.065671
9 H 0.426829 -0.063862 -0.030469 -0.000006 -0.000535 -0.052153
10 H -0.038596 0.376530 0.000691 -0.000001 -0.000038 0.006200
11 H -0.031421 0.371811 0.003541 0.000071 0.000390 -0.000120
12 H -0.000939 0.000085 0.002530 0.001895 0.004004 -0.029415
13 H -0.000074 0.000002 -0.000002 -0.024493 0.003809 0.003215
14 H -0.027684 0.378815 0.000865 -0.000072 0.000118 -0.003163
15 H -0.021498 -0.000662 0.258611 0.000001 -0.000044 0.004943
16 C -0.000034 0.000002 0.000001 0.386002 -0.038604 0.003844
17 C -0.000004 -0.000000 -0.000000 -0.081437 -0.008547 0.000023
18 C -0.000063 -0.000005 0.000000 -0.007417 -0.063313 0.002614
19 C -0.003247 0.000467 0.000011 -0.046993 0.376262 -0.038877
20 F 0.000840 -0.000913 0.000011 0.002805 -0.032117 -0.002429
21 F 0.000000 -0.000000 -0.000000 -0.041883 0.002387 -0.000018
22 F 0.000000 -0.000000 0.000000 0.002875 0.000011 -0.000000
23 F -0.000000 0.000000 -0.000000 0.000032 0.002310 -0.000005
7 8 9 10 11 12
1 C -0.023207 0.002894 0.426829 -0.038596 -0.031421 -0.000939
2 C -0.001815 -0.000078 -0.063862 0.376530 0.371811 0.000085
3 O 0.001370 -0.000001 -0.030469 0.000691 0.003541 0.002530
4 C -0.056815 0.478510 -0.000006 -0.000001 0.000071 0.001895
5 C -0.097735 -0.081734 -0.000535 -0.000038 0.000390 0.004004
6 N 0.328526 -0.065671 -0.052153 0.006200 -0.000120 -0.029415
7 C 4.725622 0.643988 0.002373 -0.000041 0.000030 0.383997
8 C 0.643988 4.956540 0.000107 -0.000002 -0.000022 -0.027669
9 H 0.002373 0.000107 0.517928 -0.000781 0.000729 0.000024
10 H -0.000041 -0.000002 -0.000781 0.548952 -0.021098 0.000001
11 H 0.000030 -0.000022 0.000729 -0.021098 0.520877 -0.000010
12 H 0.383997 -0.027669 0.000024 0.000001 -0.000010 0.409745
13 H -0.027896 0.383367 0.000003 -0.000000 0.000000 0.000168
14 H 0.001879 0.000037 0.003990 -0.023330 -0.021212 0.000111
15 H -0.000045 0.000007 -0.002435 0.001651 0.000018 -0.000061
16 C 0.004525 -0.036576 -0.000007 -0.000000 0.000004 -0.000067
17 C -0.000139 0.003707 -0.000005 0.000000 -0.000004 0.000002
18 C -0.000122 0.000249 -0.000022 0.000000 -0.000040 0.000000
19 C 0.001856 0.002984 -0.001288 0.000003 -0.000404 0.000012
20 F -0.000020 -0.000039 0.005443 -0.000002 0.001658 0.000000
21 F 0.000231 0.001885 0.000000 0.000000 0.000000 0.000000
22 F 0.000000 -0.000015 0.000000 -0.000000 0.000000 -0.000000
23 F 0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000
13 14 15 16 17 18
1 C -0.000074 -0.027684 -0.021498 -0.000034 -0.000004 -0.000063
2 C 0.000002 0.378815 -0.000662 0.000002 -0.000000 -0.000005
3 O -0.000002 0.000865 0.258611 0.000001 -0.000000 0.000000
4 C -0.024493 -0.000072 0.000001 0.386002 -0.081437 -0.007417
5 C 0.003809 0.000118 -0.000044 -0.038604 -0.008547 -0.063313
6 N 0.003215 -0.003163 0.004943 0.003844 0.000023 0.002614
7 C -0.027896 0.001879 -0.000045 0.004525 -0.000139 -0.000122
8 C 0.383367 0.000037 0.000007 -0.036576 0.003707 0.000249
9 H 0.000003 0.003990 -0.002435 -0.000007 -0.000005 -0.000022
10 H -0.000000 -0.023330 0.001651 -0.000000 0.000000 0.000000
11 H 0.000000 -0.021212 0.000018 0.000004 -0.000004 -0.000040
12 H 0.000168 0.000111 -0.000061 -0.000067 0.000002 0.000000
13 H 0.436275 0.000002 0.000000 -0.003081 -0.000000 0.000001
14 H 0.000002 0.509179 -0.000204 -0.000001 0.000000 -0.000000
15 H 0.000000 -0.000204 0.305794 -0.000000 0.000000 0.000000
16 C -0.003081 -0.000001 -0.000000 4.528388 0.522466 -0.068263
17 C -0.000000 0.000000 0.000000 0.522466 4.723545 0.411679
18 C 0.000001 -0.000000 0.000000 -0.068263 0.411679 4.655092
19 C -0.000048 -0.000034 0.000003 0.000399 -0.072377 0.536793
20 F 0.000000 0.000004 0.000001 -0.000053 0.001832 -0.030025
21 F 0.000886 0.000000 0.000000 0.281654 -0.035767 0.001890
22 F 0.000000 -0.000000 -0.000000 -0.028573 0.235375 -0.021600
23 F -0.000000 -0.000000 0.000000 0.002162 -0.021804 0.242480
19 20 21 22 23
1 C -0.003247 0.000840 0.000000 0.000000 -0.000000
2 C 0.000467 -0.000913 -0.000000 -0.000000 0.000000
3 O 0.000011 0.000011 -0.000000 0.000000 -0.000000
4 C -0.046993 0.002805 -0.041883 0.002875 0.000032
5 C 0.376262 -0.032117 0.002387 0.000011 0.002310
6 N -0.038877 -0.002429 -0.000018 -0.000000 -0.000005
7 C 0.001856 -0.000020 0.000231 0.000000 0.000000
8 C 0.002984 -0.000039 0.001885 -0.000015 -0.000001
9 H -0.001288 0.005443 0.000000 0.000000 -0.000000
10 H 0.000003 -0.000002 0.000000 -0.000000 0.000000
11 H -0.000404 0.001658 0.000000 0.000000 0.000000
12 H 0.000012 0.000000 0.000000 -0.000000 -0.000000
13 H -0.000048 0.000000 0.000886 0.000000 -0.000000
14 H -0.000034 0.000004 0.000000 -0.000000 -0.000000
15 H 0.000003 0.000001 0.000000 -0.000000 0.000000
16 C 0.000399 -0.000053 0.281654 -0.028573 0.002162
17 C -0.072377 0.001832 -0.035767 0.235375 -0.021804
18 C 0.536793 -0.030025 0.001890 -0.021600 0.242480
19 C 4.599931 0.246729 -0.000077 0.002315 -0.029037
20 F 0.246729 9.186471 0.000000 -0.000000 -0.000924
21 F -0.000077 0.000000 9.159955 -0.000736 -0.000000
22 F 0.002315 -0.000000 -0.000736 9.181934 -0.000171
23 F -0.029037 -0.000924 -0.000000 -0.000171 9.172129
Mulliken charges:
1
1 C 0.374384
2 C -0.483093
3 O -0.757675
4 C -0.182420
5 C 0.297638
6 N -0.780775
7 C 0.113439
8 C -0.262466
9 H 0.194139
10 H 0.149860
11 H 0.175201
12 H 0.255587
13 H 0.227866
14 H 0.180699
15 H 0.453919
16 C 0.445815
17 C 0.321457
18 C 0.340073
19 C 0.424619
20 F -0.379271
21 F -0.370408
22 F -0.371416
23 F -0.367172
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.568523
2 C 0.022668
3 O -0.303756
4 C -0.182420
5 C 0.297638
6 N -0.780775
7 C 0.369026
8 C -0.034600
16 C 0.445815
17 C 0.321457
18 C 0.340073
19 C 0.424619
20 F -0.379271
21 F -0.370408
22 F -0.371416
23 F -0.367172
DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Entering OneElI...
OneElI was handed 2147315905 working-precision words.
Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
Requested accuracy = 0.1000D-12
ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.61D+01
NSMCal= 3081 NSMKep= 2589
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1.
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25.
PRISM was handed 2147065078 working-precision words and 2589 shell-pairs
IPart= 0 NShTot= 2589 NBatch= 53 AvBLen= 48.8
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 26.
Electronic moments (au):
-118.00000000 -1.95530727 -0.07436566 0.21839610
-2396.88005680 -1036.97207808 -154.66074385 3.49077333
-0.99100760 0.96179268 1475.95808907 -33.71082611
-133.24879217 -1085.29023404 93.93910637 -46.28059734
564.89081544 77.92925559 9.31480209 -319.71044346
-94256.41577458 -20159.08622589 -1047.27935152 -2514.67508745
-1381.19885052 1128.26926941 -527.59862170 767.70291325
266.19134545 -13197.47119601 -4912.15075238 -860.72334512
1147.72014759 285.06793012 -499.29442964
Electronic spatial extent (au): <R**2>= 3588.5129
DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Nuclear moments (au):
118.00000000 0.00000000 -0.00000000 -0.00000000
2333.83560245 969.67188402 87.83343356 -0.00000000
-0.00000000 0.00000000 -1578.49071928 42.80970663
128.92303229 1070.36880153 -140.22559538 41.46504987
-539.85143931 -94.78164055 -10.48211686 309.19795436
87520.58342930 17112.06385559 518.19018934 2834.68859721
1505.14745815 -1168.21660060 546.90983816 -726.90625566
-237.65699963 11451.41526384 3591.76288927 249.88162656
-1069.30110105 -265.37911374 523.12189948
Total moments (au):
-0.00000000 -1.95530727 -0.07436566 0.21839610
-63.04445435 -67.30019406 -66.82731029 3.49077333
-0.99100760 0.96179268 -102.53263021 9.09888052
-4.32575987 -14.92143251 -46.28648902 -4.81554747
25.03937613 -16.85238496 -1.16731477 -10.51248911
-6735.83234528 -3047.02237030 -529.08916218 320.01350976
123.94860763 -39.94733119 19.31121646 40.79665759
28.53434582 -1746.05593217 -1320.38786311 -610.84171856
78.41904654 19.68881638 23.82746985
Traceless Quadrup. (au):
2.67953188 -1.57620783 -1.10332406 3.49077333
-0.99100760 0.96179268
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -4.9699 Y= -0.1890 Z= 0.5551 Tot= 5.0044
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -84.7970 YY= -90.5211 ZZ= -89.8850
XY= 4.6952 XZ= -1.3329 YZ= 1.2936
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.6041 YY= -2.1201 ZZ= -1.4840
XY= 4.6952 XZ= -1.3329 YZ= 1.2936
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -72.9788 YYY= 6.4762 ZZZ= -3.0789 XYY= -10.6205
XXY= -32.9449 XXZ= -3.4275 XZZ= 17.8221 YZZ= -11.9949
YYZ= -0.8308 XYZ= -7.4824
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2537.0375 YYYY= -1147.6547 ZZZZ= -199.2803 XXXY= 120.5324
XXXZ= 46.6850 YYYX= -15.0461 YYYZ= 7.2735 ZZZX= 15.3660
ZZZY= 10.7474 XXYY= -657.6484 XXZZ= -497.3214 YYZZ= -230.0723
XXYZ= 29.5364 YYXZ= 7.4158 ZZXY= 8.9746
N-N= 1.139032824551D+03 E-N=-4.425433322728D+03 KE= 9.077645865683D+02
Entering OneElI...
OneElI was handed 2147347438 working-precision words.
Calculate electrostatic properties
NBasis = 254 MinDer = 0 MaxDer = 0
NGrid = 23 NMatD = 1
Requested accuracy = 0.1000D-12
PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 16.03
Shift= 8.851061 4.637727 1.588107
Box 1 Number 0 centers from 1 to 78:
ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.53D+01
NSMCal= 3081 NSMKep= 2369
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45.
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
PRISM was handed 178854147 working-precision words and 2369 shell-pairs
IPart= 0 NShTot= 5060 NBatch= 220 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
IPart= 9 NShTot= 4232 NBatch= 184 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
IPart= 4 NShTot= 4600 NBatch= 200 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
IPart= 11 NShTot= 4025 NBatch= 175 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
IPart= 8 NShTot= 4347 NBatch= 189 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
IPart= 10 NShTot= 4163 NBatch= 181 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
IPart= 6 NShTot= 4462 NBatch= 194 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
IPart= 2 NShTot= 4876 NBatch= 212 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
IPart= 7 NShTot= 4393 NBatch= 191 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
IPart= 3 NShTot= 4784 NBatch= 208 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
IPart= 5 NShTot= 4600 NBatch= 200 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
IPart= 1 NShTot= 4945 NBatch= 215 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 541.
--------------------------------------------------------
Center ---- EFG at Nuclei ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.232554 0.031328 0.201226
2 Atom -0.005756 0.023366 -0.017610
3 Atom -1.543262 0.077265 1.465997
4 Atom 0.028119 0.147493 -0.175612
5 Atom -0.098658 0.179620 -0.080962
6 Atom -0.530090 -0.452208 0.982298
7 Atom 0.346471 -0.123957 -0.222513
8 Atom 0.083517 0.057585 -0.141102
9 Atom 0.101771 -0.143492 0.041721
10 Atom -0.126457 -0.010743 0.137200
11 Atom -0.105264 0.054460 0.050804
12 Atom -0.202785 0.014249 0.188536
13 Atom 0.129381 -0.322067 0.192686
14 Atom 0.122915 -0.154445 0.031529
15 Atom -0.176572 -0.036090 0.212662
16 Atom 0.194971 -0.154047 -0.040923
17 Atom -0.386292 0.297423 0.088869
18 Atom 0.204501 -0.248932 0.044432
19 Atom 0.162178 -0.221251 0.059072
20 Atom 0.293359 -1.756291 1.462932
21 Atom 0.385506 -1.803257 1.417752
22 Atom -3.081486 1.576044 1.505441
23 Atom 0.600393 -2.093146 1.492753
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom -0.015767 -0.202330 0.124645
2 Atom -0.015992 0.012896 -0.001500
3 Atom -0.304158 -1.030795 0.567649
4 Atom 0.010946 0.009108 0.018334
5 Atom 0.133990 0.016285 0.016937
6 Atom 0.059641 -0.064712 -0.086075
7 Atom 0.009984 0.021862 0.002246
8 Atom 0.072509 0.009332 0.012890
9 Atom 0.077344 0.045613 -0.173295
10 Atom -0.212693 -0.015321 -0.008818
11 Atom 0.152944 -0.144987 0.094971
12 Atom 0.235520 -0.000490 0.001214
13 Atom -0.132012 -0.008281 -0.028192
14 Atom 0.083493 0.055124 -0.179001
15 Atom -0.276521 -0.026215 0.009045
16 Atom -0.335515 -0.006414 -0.016431
17 Atom -0.032623 -0.018022 0.007758
18 Atom 0.259270 0.017338 -0.004216
19 Atom -0.310925 -0.010281 -0.023006
20 Atom -2.040237 -0.127850 -0.217968
21 Atom -2.048221 -0.128304 -0.216828
22 Atom 0.083782 -0.153759 0.005489
23 Atom 1.929542 0.052778 -0.088306
--------------------------------------------------------
---------------------------------------------------------------------------------
Nuclear Quadrupole Coupling Constant in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.5626 2.702 0.964 0.901 0.8832 -0.4689 0.0109
6 N(14) Bbb -0.4280 2.055 0.733 0.686 0.4669 0.8811 0.0752
Bcc 0.9905 -4.757 -1.697 -1.587 -0.0448 -0.0613 0.9971
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed May 1 20:15:25 2024, MaxMem= 2147483648 cpu: 2.4 elap: 0.2
FitSet: NAtFit= 23 NAtPot= 23 NAtFrz= 0 MDM= 27 TotChg= 0.00000
Merz-Kollman atomic radii used.
Atom Element Radius
1 6 1.50
2 6 1.50
3 8 1.40
4 6 1.50
5 6 1.50
6 7 1.50
7 6 1.50
8 6 1.50
9 1 1.20
10 1 1.20
11 1 1.20
12 1 1.20
13 1 1.20
14 1 1.20
15 1 1.20
16 6 1.50
17 6 1.50
18 6 1.50
19 6 1.50
20 9 1.35
21 9 1.35
22 9 1.35
23 9 1.35
Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -2.809433 -0.439149 -0.183756
Atomic Center 2 is at -3.229382 -0.818878 1.244887
Atomic Center 3 is at -3.901371 0.230868 -0.813014
Atomic Center 4 is at 0.397937 1.182824 -0.003090
Atomic Center 5 is at -0.309900 0.077226 -0.077591
Atomic Center 6 is at -1.676365 0.435263 -0.108918
Atomic Center 7 is at -1.746271 1.837640 -0.047945
Atomic Center 8 is at -0.504147 2.315827 0.016242
Atomic Center 9 is at -2.544784 -1.355280 -0.727118
Atomic Center 10 is at -4.101020 -1.486915 1.204065
Atomic Center 11 is at -2.395701 -1.330658 1.745200
Atomic Center 12 is at -2.634568 2.415797 -0.052238
Atomic Center 13 is at -0.226013 3.338121 0.072557
Atomic Center 14 is at -3.489538 0.091850 1.802201
Atomic Center 15 is at -4.683780 -0.372304 -0.840390
Atomic Center 16 is at 1.837959 1.176691 0.046500
Atomic Center 17 is at 2.461749 -0.005762 0.016346
Atomic Center 18 is at 1.670649 -1.274248 -0.068189
Atomic Center 19 is at 0.334519 -1.236491 -0.112465
Atomic Center 20 is at -0.368770 -2.376834 -0.187262
Atomic Center 21 is at 2.530278 2.321061 0.121946
Atomic Center 22 is at 3.800498 -0.055434 0.060182
Atomic Center 23 is at 2.304532 -2.454180 -0.097462
ESP Fit Center 24 is at -4.070157 -2.067870 -0.593445
ESP Fit Center 25 is at -2.005798 -0.439149 -2.123903
ESP Fit Center 26 is at -2.113465 -0.037331 -2.123903
ESP Fit Center 27 is at -2.407616 0.256819 -2.123903
ESP Fit Center 28 is at -2.399744 -0.439149 -2.243405
ESP Fit Center 29 is at -3.014278 -0.793951 -2.243405
ESP Fit Center 30 is at -3.229382 -0.818878 3.344887
ESP Fit Center 31 is at -2.819692 -0.818878 3.304536
ESP Fit Center 32 is at -3.639071 -0.818878 3.304536
ESP Fit Center 33 is at -3.434226 -1.173680 3.304536
ESP Fit Center 34 is at -3.024537 -1.173680 3.304536
ESP Fit Center 35 is at -2.533413 -0.417061 3.185034
ESP Fit Center 36 is at -4.033017 -0.818878 3.185034
ESP Fit Center 37 is at -3.925350 -1.220696 3.185034
ESP Fit Center 38 is at -3.631199 -1.514847 3.185034
ESP Fit Center 39 is at -3.229382 -1.622514 3.185034
ESP Fit Center 40 is at -4.376214 -1.033259 2.990973
ESP Fit Center 41 is at -4.221328 -1.433066 2.990973
ESP Fit Center 42 is at -3.932474 -1.749923 2.990973
ESP Fit Center 43 is at -3.548664 -1.941038 2.990973
ESP Fit Center 44 is at -1.980184 -0.016068 2.729812
ESP Fit Center 45 is at -4.714306 -0.818878 2.729812
ESP Fit Center 46 is at -3.846241 -2.169613 2.729812
ESP Fit Center 47 is at -3.440708 -2.288688 2.729812
ESP Fit Center 48 is at -1.922417 0.338991 2.411585
ESP Fit Center 49 is at -3.439849 -2.552234 2.411585
ESP Fit Center 50 is at -1.684844 0.355249 2.048522
ESP Fit Center 51 is at -5.194574 -0.202295 1.654577
ESP Fit Center 52 is at -5.169529 -0.015243 1.244887
ESP Fit Center 53 is at -2.819692 -2.878528 1.244887
ESP Fit Center 54 is at -5.030229 0.180673 0.835198
ESP Fit Center 55 is at -5.194574 -0.202295 0.835198
ESP Fit Center 56 is at -2.917494 -2.854776 0.835198
ESP Fit Center 57 is at -2.514055 -2.750319 0.835198
ESP Fit Center 58 is at -3.124344 -2.756180 0.441252
ESP Fit Center 59 is at -2.710337 -2.688307 0.441252
ESP Fit Center 60 is at -3.439849 -2.552234 0.078190
ESP Fit Center 61 is at -4.216647 1.338948 0.772659
ESP Fit Center 62 is at -4.595641 1.150231 0.772659
ESP Fit Center 63 is at -4.880871 0.837349 0.772659
ESP Fit Center 64 is at -5.033814 0.442559 0.772659
ESP Fit Center 65 is at -4.108661 1.672606 0.498482
ESP Fit Center 66 is at -4.506449 1.555805 0.498482
ESP Fit Center 67 is at -4.855217 1.331666 0.498482
ESP Fit Center 68 is at -5.126710 1.018346 0.498482
ESP Fit Center 69 is at -5.298933 0.641230 0.498482
ESP Fit Center 70 is at -4.219434 1.898212 0.166986
ESP Fit Center 71 is at -4.624093 1.766731 0.166986
ESP Fit Center 72 is at -4.983340 1.538745 0.166986
ESP Fit Center 73 is at -5.274604 1.228581 0.166986
ESP Fit Center 74 is at -5.479582 0.855727 0.166986
ESP Fit Center 75 is at -4.316165 2.048203 -0.207341
ESP Fit Center 76 is at -4.710161 1.910338 -0.207341
ESP Fit Center 77 is at -5.063600 1.688258 -0.207341
ESP Fit Center 78 is at -5.358760 1.393097 -0.207341
ESP Fit Center 79 is at -5.580840 1.039658 -0.207341
ESP Fit Center 80 is at -4.216726 2.154453 -0.608139
ESP Fit Center 81 is at -4.622867 2.041688 -0.608139
ESP Fit Center 82 is at -4.995272 1.844252 -0.608139
ESP Fit Center 83 is at -5.316527 1.571375 -0.608139
ESP Fit Center 84 is at -5.571611 1.235818 -0.608139
ESP Fit Center 85 is at -4.216726 2.154453 -1.017890
ESP Fit Center 86 is at -4.622867 2.041688 -1.017890
ESP Fit Center 87 is at -4.995272 1.844252 -1.017890
ESP Fit Center 88 is at -5.316527 1.571375 -1.017890
ESP Fit Center 89 is at -5.571611 1.235818 -1.017890
ESP Fit Center 90 is at -3.901371 2.094939 -1.418688
ESP Fit Center 91 is at -4.316165 2.048203 -1.418688
ESP Fit Center 92 is at -4.710161 1.910338 -1.418688
ESP Fit Center 93 is at -5.063600 1.688258 -1.418688
ESP Fit Center 94 is at -5.358760 1.393097 -1.418688
ESP Fit Center 95 is at -5.580840 1.039658 -1.418688
ESP Fit Center 96 is at -2.991853 1.664039 -1.793014
ESP Fit Center 97 is at -3.376842 1.845201 -1.793014
ESP Fit Center 98 is at -3.794789 1.924929 -1.793014
ESP Fit Center 99 is at -4.219434 1.898212 -1.793014
ESP Fit Center 100 is at -4.624093 1.766731 -1.793014
ESP Fit Center 101 is at -4.983340 1.538745 -1.793014
ESP Fit Center 102 is at -5.274604 1.228581 -1.793014
ESP Fit Center 103 is at -5.479582 0.855727 -1.793014
ESP Fit Center 104 is at -2.503808 0.641230 -2.124510
ESP Fit Center 105 is at -2.676031 1.018346 -2.124510
ESP Fit Center 106 is at -2.947524 1.331666 -2.124510
ESP Fit Center 107 is at -3.296292 1.555805 -2.124510
ESP Fit Center 108 is at -3.694080 1.672606 -2.124510
ESP Fit Center 109 is at -4.108661 1.672606 -2.124510
ESP Fit Center 110 is at -4.506449 1.555805 -2.124510
ESP Fit Center 111 is at -4.855217 1.331666 -2.124510
ESP Fit Center 112 is at -5.126710 1.018346 -2.124510
ESP Fit Center 113 is at -5.298933 0.641230 -2.124510
ESP Fit Center 114 is at -3.694080 -1.210870 -2.124510
ESP Fit Center 115 is at -2.749312 0.230868 -2.398688
ESP Fit Center 116 is at -2.827108 0.647040 -2.398688
ESP Fit Center 117 is at -3.049989 1.007005 -2.398688
ESP Fit Center 118 is at -3.387854 1.262149 -2.398688
ESP Fit Center 119 is at -3.795072 1.378013 -2.398688
ESP Fit Center 120 is at -4.216647 1.338948 -2.398688
ESP Fit Center 121 is at -4.595641 1.150231 -2.398688
ESP Fit Center 122 is at -4.880871 0.837349 -2.398688
ESP Fit Center 123 is at -5.033814 0.442559 -2.398688
ESP Fit Center 124 is at -4.216647 -0.877212 -2.398688
ESP Fit Center 125 is at -3.795072 -0.916276 -2.398688
ESP Fit Center 126 is at -3.387854 -0.800413 -2.398688
ESP Fit Center 127 is at -3.049989 -0.545269 -2.398688
ESP Fit Center 128 is at -2.827108 -0.185303 -2.398688
ESP Fit Center 129 is at -3.104167 0.230868 -2.603564
ESP Fit Center 130 is at -3.210972 0.629470 -2.603564
ESP Fit Center 131 is at -3.502769 0.921267 -2.603564
ESP Fit Center 132 is at -3.901371 1.028072 -2.603564
ESP Fit Center 133 is at -4.299973 0.921267 -2.603564
ESP Fit Center 134 is at -4.591769 0.629470 -2.603564
ESP Fit Center 135 is at -4.698574 0.230868 -2.603564
ESP Fit Center 136 is at -4.591769 -0.167734 -2.603564
ESP Fit Center 137 is at -4.299973 -0.459530 -2.603564
ESP Fit Center 138 is at -3.901371 -0.566336 -2.603564
ESP Fit Center 139 is at -3.502769 -0.459530 -2.603564
ESP Fit Center 140 is at -3.210972 -0.167734 -2.603564
ESP Fit Center 141 is at -3.493864 0.230868 -2.730184
ESP Fit Center 142 is at -3.697617 0.583780 -2.730184
ESP Fit Center 143 is at -4.105124 0.583780 -2.730184
ESP Fit Center 144 is at -4.308878 0.230868 -2.730184
ESP Fit Center 145 is at -4.105124 -0.122043 -2.730184
ESP Fit Center 146 is at -3.697617 -0.122043 -2.730184
ESP Fit Center 147 is at -3.901371 0.230868 -2.773014
ESP Fit Center 148 is at 0.397937 1.182824 2.096910
ESP Fit Center 149 is at 0.807627 1.182824 2.056559
ESP Fit Center 150 is at 0.602782 1.537625 2.056559
ESP Fit Center 151 is at 0.193092 1.537625 2.056559
ESP Fit Center 152 is at -0.011753 1.182824 2.056559
ESP Fit Center 153 is at 0.193092 0.828022 2.056559
ESP Fit Center 154 is at 0.602782 0.828022 2.056559
ESP Fit Center 155 is at 0.799755 1.878792 1.937057
ESP Fit Center 156 is at 0.397937 1.986459 1.937057
ESP Fit Center 157 is at -0.405698 1.182824 1.937057
ESP Fit Center 158 is at -0.298032 0.781006 1.937057
ESP Fit Center 159 is at 0.397937 0.379188 1.937057
ESP Fit Center 160 is at 0.799755 0.486855 1.937057
ESP Fit Center 161 is at 0.917979 2.227208 1.742996
ESP Fit Center 162 is at 0.917979 0.138439 1.742996
ESP Fit Center 163 is at 1.014797 2.533558 1.481834
ESP Fit Center 164 is at 1.014797 2.533558 -1.488014
ESP Fit Center 165 is at 0.917979 2.227208 -1.749176
ESP Fit Center 166 is at 1.093905 1.584641 -1.943237
ESP Fit Center 167 is at 0.799755 1.878792 -1.943237
ESP Fit Center 168 is at 0.397937 1.986459 -1.943237
ESP Fit Center 169 is at -0.298032 1.584641 -1.943237
ESP Fit Center 170 is at -0.405698 1.182824 -1.943237
ESP Fit Center 171 is at 0.799755 0.486855 -1.943237
ESP Fit Center 172 is at 1.093905 0.781006 -1.943237
ESP Fit Center 173 is at 0.807627 1.182824 -2.062739
ESP Fit Center 174 is at 0.602782 1.537625 -2.062739
ESP Fit Center 175 is at 0.193092 1.537625 -2.062739
ESP Fit Center 176 is at -0.011753 1.182824 -2.062739
ESP Fit Center 177 is at 0.193092 0.828022 -2.062739
ESP Fit Center 178 is at 0.602782 0.828022 -2.062739
ESP Fit Center 179 is at 0.397937 1.182824 -2.103090
ESP Fit Center 180 is at -0.309900 0.077226 2.022409
ESP Fit Center 181 is at 0.099790 0.077226 1.982058
ESP Fit Center 182 is at -0.105055 0.432028 1.982058
ESP Fit Center 183 is at -0.514745 0.432028 1.982058
ESP Fit Center 184 is at -0.719589 0.077226 1.982058
ESP Fit Center 185 is at -0.514745 -0.277575 1.982058
ESP Fit Center 186 is at -0.105055 -0.277575 1.982058
ESP Fit Center 187 is at 0.493735 0.077226 1.862556
ESP Fit Center 188 is at -0.711717 0.773195 1.862556
ESP Fit Center 189 is at -1.005868 -0.324591 1.862556
ESP Fit Center 190 is at -0.711717 -0.618742 1.862556
ESP Fit Center 191 is at -0.309900 -0.726409 1.862556
ESP Fit Center 192 is at 0.386069 -0.324591 1.862556
ESP Fit Center 193 is at 0.856798 0.077226 -1.823677
ESP Fit Center 194 is at -1.012992 -0.853819 -1.823677
ESP Fit Center 195 is at 0.493735 0.077226 -2.017738
ESP Fit Center 196 is at 0.386069 0.479044 -2.017738
ESP Fit Center 197 is at -0.309900 0.880861 -2.017738
ESP Fit Center 198 is at -0.711717 0.773195 -2.017738
ESP Fit Center 199 is at -1.005868 -0.324591 -2.017738
ESP Fit Center 200 is at -0.711717 -0.618742 -2.017738
ESP Fit Center 201 is at 0.386069 -0.324591 -2.017738
ESP Fit Center 202 is at 0.099790 0.077226 -2.137240
ESP Fit Center 203 is at -0.105055 0.432028 -2.137240
ESP Fit Center 204 is at -0.514745 0.432028 -2.137240
ESP Fit Center 205 is at -0.719589 0.077226 -2.137240
ESP Fit Center 206 is at -0.514745 -0.277575 -2.137240
ESP Fit Center 207 is at -0.105055 -0.277575 -2.137240
ESP Fit Center 208 is at -0.309900 0.077226 -2.177591
ESP Fit Center 209 is at -1.676365 0.435263 1.991082
ESP Fit Center 210 is at -1.266675 0.435263 1.950731
ESP Fit Center 211 is at -1.471520 0.790065 1.950731
ESP Fit Center 212 is at -1.881209 0.790065 1.950731
ESP Fit Center 213 is at -0.980396 0.837081 1.831229
ESP Fit Center 214 is at -0.814165 1.221262 -1.855004
ESP Fit Center 215 is at -0.980396 0.837081 -2.049065
ESP Fit Center 216 is at -1.274547 1.131232 -2.049065
ESP Fit Center 217 is at -2.078182 1.131232 -2.049065
ESP Fit Center 218 is at -2.372333 0.837081 -2.049065
ESP Fit Center 219 is at -1.676365 -0.368372 -2.049065
ESP Fit Center 220 is at -1.274547 -0.260705 -2.049065
ESP Fit Center 221 is at -1.266675 0.435263 -2.168567
ESP Fit Center 222 is at -1.471520 0.790065 -2.168567
ESP Fit Center 223 is at -1.881209 0.790065 -2.168567
ESP Fit Center 224 is at -2.086054 0.435263 -2.168567
ESP Fit Center 225 is at -1.881209 0.080462 -2.168567
ESP Fit Center 226 is at -1.471520 0.080462 -2.168567
ESP Fit Center 227 is at -1.676365 0.435263 -2.208918
ESP Fit Center 228 is at -1.746271 1.837640 2.052055
ESP Fit Center 229 is at -1.336582 1.837640 2.011704
ESP Fit Center 230 is at -1.541427 2.192442 2.011704
ESP Fit Center 231 is at -1.951116 2.192442 2.011704
ESP Fit Center 232 is at -2.155961 1.837640 2.011704
ESP Fit Center 233 is at -1.951116 1.482838 2.011704
ESP Fit Center 234 is at -1.541427 1.482838 2.011704
ESP Fit Center 235 is at -1.746271 2.641275 1.892202
ESP Fit Center 236 is at -2.148089 2.533608 1.892202
ESP Fit Center 237 is at -2.442240 2.239457 1.892202
ESP Fit Center 238 is at -2.549907 1.837640 1.892202
ESP Fit Center 239 is at -2.442240 1.435822 1.892202
ESP Fit Center 240 is at -2.148089 1.141671 1.892202
ESP Fit Center 241 is at -1.344454 1.141671 1.892202
ESP Fit Center 242 is at -1.050303 1.435822 1.892202
ESP Fit Center 243 is at -1.638622 2.999360 1.698141
ESP Fit Center 244 is at -2.065553 2.959799 1.698141
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ESP Fit Center 6943 is at 3.494891 -3.946843 -2.006650
ESP Fit Center 6944 is at 3.797195 -3.644539 -2.006650
ESP Fit Center 6945 is at 4.024651 -3.282545 -2.006650
ESP Fit Center 6946 is at 4.165853 -2.879014 -2.006650
ESP Fit Center 6947 is at 3.891552 -2.454180 -2.281808
ESP Fit Center 6948 is at 3.837475 -2.043429 -2.281808
ESP Fit Center 6949 is at 3.678931 -1.660670 -2.281808
ESP Fit Center 6950 is at 1.182339 -3.576372 -2.281808
ESP Fit Center 6951 is at 1.511022 -3.828579 -2.281808
ESP Fit Center 6952 is at 1.893781 -3.987123 -2.281808
ESP Fit Center 6953 is at 2.304532 -4.041200 -2.281808
ESP Fit Center 6954 is at 2.715283 -3.987123 -2.281808
ESP Fit Center 6955 is at 3.098042 -3.828579 -2.281808
ESP Fit Center 6956 is at 3.426724 -3.576372 -2.281808
ESP Fit Center 6957 is at 3.678931 -3.247690 -2.281808
ESP Fit Center 6958 is at 3.837475 -2.864931 -2.281808
ESP Fit Center 6959 is at 3.530306 -2.454180 -2.503180
ESP Fit Center 6960 is at 3.456383 -2.034940 -2.503180
ESP Fit Center 6961 is at 1.365534 -3.242092 -2.503180
ESP Fit Center 6962 is at 1.691644 -3.515731 -2.503180
ESP Fit Center 6963 is at 2.091678 -3.661332 -2.503180
ESP Fit Center 6964 is at 2.517385 -3.661332 -2.503180
ESP Fit Center 6965 is at 2.917419 -3.515731 -2.503180
ESP Fit Center 6966 is at 3.243529 -3.242092 -2.503180
ESP Fit Center 6967 is at 3.456383 -2.873419 -2.503180
ESP Fit Center 6968 is at 3.138878 -2.454180 -2.665315
ESP Fit Center 6969 is at 3.027096 -2.037007 -2.665315
ESP Fit Center 6970 is at 1.581967 -2.871353 -2.665315
ESP Fit Center 6971 is at 1.887359 -3.176744 -2.665315
ESP Fit Center 6972 is at 2.304532 -3.288526 -2.665315
ESP Fit Center 6973 is at 2.721705 -3.176744 -2.665315
ESP Fit Center 6974 is at 3.027096 -2.871353 -2.665315
ESP Fit Center 6975 is at 2.726905 -2.454180 -2.764221
ESP Fit Center 6976 is at 2.093345 -2.819965 -2.764221
ESP Fit Center 6977 is at 2.515718 -2.819965 -2.764221
ESP Fit Center 6978 is at 2.304532 -2.454180 -2.797462
Entering OneElI...
OneElI was handed 2147343794 working-precision words.
Calculate electrostatic properties
NBasis = 254 MinDer = 0 MaxDer = 0
NGrid = 6978 NMatD = 1
Requested accuracy = 0.1000D-05
PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 16.03
Shift= 8.851061 4.637727 1.588107
Box 1 Number 0 centers from 1 to 78:
ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.17D+01
NSMCal= 3081 NSMKep= 1680
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512.
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
PRISM was handed 178782745 working-precision words and 1680 shell-pairs
IPart= 10 NShTot= 872250 NBatch= 954 AvBLen= 914.3
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
IPart= 11 NShTot= 865272 NBatch= 950 AvBLen= 910.8
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
IPart= 9 NShTot= 886206 NBatch= 967 AvBLen= 916.4
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
IPart= 8 NShTot= 907140 NBatch= 991 AvBLen= 915.4
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
IPart= 7 NShTot= 955986 NBatch= 1050 AvBLen= 910.5
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
IPart= 5 NShTot= 983898 NBatch= 1080 AvBLen= 911.0
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
IPart= 6 NShTot= 976920 NBatch= 1068 AvBLen= 914.7
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
IPart= 4 NShTot= 990876 NBatch= 1095 AvBLen= 904.9
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
IPart= 3 NShTot= 1025766 NBatch= 1154 AvBLen= 888.9
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
IPart= 2 NShTot= 1067634 NBatch= 1200 AvBLen= 889.7
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
IPart= 0 NShTot= 1095546 NBatch= 1233 AvBLen= 888.5
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
IPart= 1 NShTot= 1095546 NBatch= 1233 AvBLen= 888.5
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 6145.
6955 points will be used for fitting atomic charges
Fitting point charges to electrostatic potential
Charges from ESP fit, RMS= 0.00162 RRMS= 0.10944:
ESP charges:
1
1 C 0.357716
2 C -0.412565
3 O -0.748862
4 C 0.090900
5 C -0.378418
6 N 0.321099
7 C -0.327747
8 C -0.241400
9 H 0.046769
10 H 0.100512
11 H 0.111752
12 H 0.278025
13 H 0.184229
14 H 0.117607
15 H 0.476163
16 C 0.154778
17 C 0.115206
18 C 0.112476
19 C 0.255685
20 F -0.169964
21 F -0.151316
22 F -0.147999
23 F -0.144648
Sum of ESP charges = -0.00000
ESP charges with hydrogens summed into heavy atoms:
1
1 C 0.404485
2 C -0.082694
3 O -0.272699
4 C 0.090900
5 C -0.378418
6 N 0.321099
7 C -0.049722
8 C -0.057171
16 C 0.154778
17 C 0.115206
18 C 0.112476
19 C 0.255685
20 F -0.169964
21 F -0.151316
22 F -0.147999
23 F -0.144648
Charge= -0.00000 Dipole= -4.9475 -0.1866 0.5731 Tot= 4.9841
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -14.599861
2 Atom -14.718684
3 Atom -22.278632
4 Atom -14.705937
5 Atom -14.653797
6 Atom -18.267242
7 Atom -14.679612
8 Atom -14.730844
9 Atom -1.090997
10 Atom -1.097248
11 Atom -1.098667
12 Atom -1.066086
13 Atom -1.088879
14 Atom -1.100012
15 Atom -0.956009
16 Atom -14.604589
17 Atom -14.601461
18 Atom -14.591456
19 Atom -14.593275
20 Atom -26.514581
21 Atom -26.526798
22 Atom -26.532989
23 Atom -26.524847
24 Fit 0.053805
25 Fit 0.006159
26 Fit -0.003268
27 Fit -0.013380
28 Fit 0.002037
29 Fit 0.003437
30 Fit 0.010071
31 Fit 0.010161
32 Fit 0.010669
33 Fit 0.010272
34 Fit 0.010635
35 Fit 0.009687
36 Fit 0.011377
37 Fit 0.010853
38 Fit 0.010677
39 Fit 0.011174
40 Fit 0.011881
41 Fit 0.011899
42 Fit 0.011550
43 Fit 0.011208
44 Fit 0.008552
45 Fit 0.013079
46 Fit 0.012447
47 Fit 0.011767
48 Fit 0.006953
49 Fit 0.012343
50 Fit 0.004592
51 Fit 0.017423
52 Fit 0.018619
53 Fit 0.014436
54 Fit 0.016533
55 Fit 0.027839
56 Fit 0.017406
57 Fit 0.015929
58 Fit 0.023841
59 Fit 0.021564
60 Fit 0.033985
61 Fit -0.000978
62 Fit -0.003931
63 Fit 0.000090
64 Fit 0.009496
65 Fit -0.002051
66 Fit -0.008907
67 Fit -0.008757
68 Fit -0.002751
69 Fit 0.008036
70 Fit -0.005938
71 Fit -0.012797
72 Fit -0.012038
73 Fit -0.005404
74 Fit 0.006262
75 Fit -0.010500
76 Fit -0.015753
77 Fit -0.014141
78 Fit -0.007245
79 Fit 0.004362
80 Fit -0.012537
81 Fit -0.018019
82 Fit -0.016961
83 Fit -0.010787
84 Fit -0.000037
85 Fit -0.018733
86 Fit -0.021015
87 Fit -0.018320
88 Fit -0.011191
89 Fit 0.000146
90 Fit -0.022310
91 Fit -0.024351
92 Fit -0.022783
93 Fit -0.017365
94 Fit -0.008167
95 Fit 0.004850
96 Fit -0.023710
97 Fit -0.026176
98 Fit -0.027919
99 Fit -0.027836
100 Fit -0.024769
101 Fit -0.018187
102 Fit -0.008028
103 Fit 0.005685
104 Fit -0.021472
105 Fit -0.026240
106 Fit -0.029146
107 Fit -0.031012
108 Fit -0.031657
109 Fit -0.030399
110 Fit -0.026411
111 Fit -0.019243
112 Fit -0.008927
113 Fit 0.004150
114 Fit 0.017676
115 Fit -0.020370
116 Fit -0.026911
117 Fit -0.031178
118 Fit -0.033189
119 Fit -0.032836
120 Fit -0.029535
121 Fit -0.022794
122 Fit -0.012813
123 Fit -0.000724
124 Fit 0.012701
125 Fit 0.005644
126 Fit -0.000529
127 Fit -0.006291
128 Fit -0.012887
129 Fit -0.024583
130 Fit -0.030008
131 Fit -0.032491
132 Fit -0.031227
133 Fit -0.025777
134 Fit -0.016732
135 Fit -0.006639
136 Fit 0.000105
137 Fit 0.000197
138 Fit -0.004731
139 Fit -0.011131
140 Fit -0.017810
141 Fit -0.025401
142 Fit -0.029043
143 Fit -0.024982
144 Fit -0.016172
145 Fit -0.012877
146 Fit -0.018057
147 Fit -0.022558
148 Fit -0.004723
149 Fit -0.001694
150 Fit -0.004194
151 Fit -0.007657
152 Fit -0.006672
153 Fit -0.003736
154 Fit -0.001747
155 Fit -0.001985
156 Fit -0.006813
157 Fit -0.007185
158 Fit -0.003462
159 Fit 0.000862
160 Fit 0.002396
161 Fit 0.000716
162 Fit 0.009090
163 Fit 0.003747
164 Fit -0.000096
165 Fit -0.003645
166 Fit -0.002576
167 Fit -0.006196
168 Fit -0.011123
169 Fit -0.014821
170 Fit -0.010655
171 Fit 0.000660
172 Fit 0.000202
173 Fit -0.005012
174 Fit -0.007996
175 Fit -0.011422
176 Fit -0.010205
177 Fit -0.006922
178 Fit -0.004593
179 Fit -0.008189
180 Fit 0.003214
181 Fit 0.002741
182 Fit -0.000715
183 Fit 0.000376
184 Fit 0.004680
185 Fit 0.008123
186 Fit 0.006418
187 Fit 0.004874
188 Fit -0.001856
189 Fit 0.012385
190 Fit 0.014940
191 Fit 0.012994
192 Fit 0.007579
193 Fit 0.007185
194 Fit 0.017471
195 Fit 0.001776
196 Fit -0.002779
197 Fit -0.008090
198 Fit -0.008123
199 Fit 0.005205
200 Fit 0.009758
201 Fit 0.004693
202 Fit -0.000400
203 Fit -0.004193
204 Fit -0.004771
205 Fit -0.001339
206 Fit 0.003489
207 Fit 0.003075
208 Fit -0.000929
209 Fit 0.003527
210 Fit 0.001503
211 Fit -0.000793
212 Fit 0.003002
213 Fit -0.002031
214 Fit -0.011407
215 Fit -0.010396
216 Fit -0.013968
217 Fit -0.017127
218 Fit -0.020126
219 Fit 0.005450
220 Fit 0.003083
221 Fit -0.008734
222 Fit -0.013016
223 Fit -0.015025
224 Fit -0.012717
225 Fit -0.005409
226 Fit -0.004489
227 Fit -0.010557
228 Fit -0.004506
229 Fit -0.010572
230 Fit -0.009346
231 Fit -0.002345
232 Fit 0.002199
233 Fit 0.000573
234 Fit -0.005095
235 Fit -0.005316
236 Fit 0.001430
237 Fit 0.006153
238 Fit 0.009090
239 Fit 0.009904
240 Fit 0.005816
241 Fit -0.004184
242 Fit -0.009201
243 Fit -0.003784
244 Fit 0.003086
245 Fit 0.008407
246 Fit 0.011888
247 Fit 0.014145
248 Fit 0.006887
249 Fit 0.012247
250 Fit 0.019865
251 Fit 0.013721
252 Fit 0.024457
253 Fit 0.021465
254 Fit 0.007519
255 Fit -0.005751
256 Fit -0.000102
257 Fit 0.004019
258 Fit -0.010402
259 Fit -0.005181
260 Fit -0.002970
261 Fit -0.005174
262 Fit -0.012501
263 Fit -0.022302
264 Fit -0.019137
265 Fit -0.018109
266 Fit -0.012787
267 Fit -0.009342
268 Fit -0.010134
269 Fit -0.014691
270 Fit -0.018245
271 Fit -0.015107
272 Fit -0.017258
273 Fit -0.016542
274 Fit -0.013296
275 Fit -0.014150
276 Fit -0.015587
277 Fit -0.015579
278 Fit -0.015288
279 Fit -0.012903
280 Fit -0.010823
281 Fit -0.010375
282 Fit -0.011880
283 Fit -0.013959
284 Fit -0.013675
285 Fit -0.012352
286 Fit -0.007628
287 Fit -0.006960
288 Fit -0.006642
289 Fit -0.007192
290 Fit -0.008955
291 Fit -0.011404
292 Fit -0.013316
293 Fit -0.011884
294 Fit -0.010891
295 Fit -0.009094
296 Fit -0.002606
297 Fit -0.003119
298 Fit -0.002632
299 Fit -0.001579
300 Fit -0.001509
301 Fit -0.002807
302 Fit -0.004731
303 Fit -0.006860
304 Fit -0.005972
305 Fit 0.001362
306 Fit 0.000716
307 Fit 0.003047
308 Fit 0.001662
309 Fit 0.002501
310 Fit 0.009696
311 Fit 0.022799
312 Fit 0.021473
313 Fit 0.013846
314 Fit 0.000646
315 Fit 0.005358
316 Fit -0.001724
317 Fit -0.002920
318 Fit -0.001948
319 Fit -0.002610
320 Fit -0.003709
321 Fit -0.007308
322 Fit -0.007363
323 Fit -0.007116
324 Fit -0.007515
325 Fit -0.008912
326 Fit -0.010982
327 Fit -0.012281
328 Fit -0.011881
329 Fit -0.012097
330 Fit -0.013193
331 Fit -0.015437
332 Fit -0.018319
333 Fit -0.014648
334 Fit -0.015958
335 Fit -0.016057
336 Fit -0.018237
337 Fit -0.020488
338 Fit -0.019247
339 Fit -0.017213
340 Fit -0.018693
341 Fit 0.031213
342 Fit 0.024667
343 Fit 0.018135
344 Fit 0.038694
345 Fit 0.031273
346 Fit 0.025324
347 Fit 0.019209
348 Fit 0.043677
349 Fit 0.035256
350 Fit 0.029151
351 Fit 0.023768
352 Fit 0.017863
353 Fit 0.044306
354 Fit 0.035958
355 Fit 0.030066
356 Fit 0.025130
357 Fit 0.020090
358 Fit 0.014027
359 Fit 0.039055
360 Fit 0.033063
361 Fit 0.028242
362 Fit 0.023942
363 Fit 0.019488
364 Fit 0.014505
365 Fit 0.018120
366 Fit 0.017033
367 Fit 0.029824
368 Fit 0.029444
369 Fit 0.026619
370 Fit 0.023311
371 Fit 0.019765
372 Fit 0.016298
373 Fit 0.014300
374 Fit 0.015605
375 Fit 0.015357
376 Fit 0.012899
377 Fit 0.008613
378 Fit 0.018151
379 Fit 0.022607
380 Fit 0.022074
381 Fit 0.019767
382 Fit 0.017269
383 Fit 0.015942
384 Fit 0.014283
385 Fit 0.010657
386 Fit 0.008943
387 Fit 0.014873
388 Fit 0.018085
389 Fit 0.016640
390 Fit 0.014050
391 Fit 0.013366
392 Fit 0.013237
393 Fit 0.013951
394 Fit 0.015190
395 Fit 0.015680
396 Fit 0.014950
397 Fit 0.013422
398 Fit 0.015324
399 Fit 0.017068
400 Fit 0.018271
401 Fit 0.018481
402 Fit 0.017683
403 Fit 0.016069
404 Fit 0.014066
405 Fit 0.012699
406 Fit 0.016287
407 Fit 0.018309
408 Fit 0.020297
409 Fit 0.021474
410 Fit 0.021725
411 Fit 0.021111
412 Fit 0.019743
413 Fit 0.017783
414 Fit 0.015505
415 Fit 0.013531
416 Fit 0.018524
417 Fit 0.021265
418 Fit 0.023610
419 Fit 0.024989
420 Fit 0.025430
421 Fit 0.025070
422 Fit 0.024036
423 Fit 0.022429
424 Fit 0.020357
425 Fit 0.017983
426 Fit 0.015623
427 Fit 0.014100
428 Fit 0.025661
429 Fit 0.028612
430 Fit 0.030002
431 Fit 0.030201
432 Fit 0.029581
433 Fit 0.028371
434 Fit 0.026698
435 Fit 0.024641
436 Fit 0.022288
437 Fit 0.019792
438 Fit 0.017469
439 Fit 0.032994
440 Fit 0.037619
441 Fit 0.038624
442 Fit 0.037646
443 Fit 0.035823
444 Fit 0.033657
445 Fit 0.031310
446 Fit 0.028822
447 Fit 0.026236
448 Fit 0.023673
449 Fit 0.021428
450 Fit 0.020179
451 Fit 0.051751
452 Fit 0.045959
453 Fit 0.041019
454 Fit 0.036884
455 Fit 0.033312
456 Fit 0.030194
457 Fit 0.027683
458 Fit 0.026384
459 Fit 0.058027
460 Fit 0.047992
461 Fit 0.041386
462 Fit 0.036917
463 Fit 0.034428
464 Fit 0.035147
465 Fit 0.049283
466 Fit 0.044692
467 Fit 0.011477
468 Fit 0.012406
469 Fit 0.010959
470 Fit 0.010374
471 Fit 0.010862
472 Fit 0.011783
473 Fit 0.012699
474 Fit 0.013370
475 Fit 0.011882
476 Fit 0.010253
477 Fit 0.009696
478 Fit 0.011272
479 Fit 0.011886
480 Fit 0.012836
481 Fit 0.013645
482 Fit 0.013942
483 Fit 0.014327
484 Fit 0.012818
485 Fit 0.010771
486 Fit 0.009219
487 Fit 0.011702
488 Fit 0.012350
489 Fit 0.013197
490 Fit 0.013971
491 Fit 0.014587
492 Fit 0.014847
493 Fit 0.015491
494 Fit 0.013956
495 Fit 0.011503
496 Fit 0.009132
497 Fit 0.011931
498 Fit 0.012338
499 Fit 0.012942
500 Fit 0.013534
501 Fit 0.014205
502 Fit 0.015048
503 Fit 0.015723
504 Fit 0.017547
505 Fit 0.015980
506 Fit 0.012915
507 Fit 0.009487
508 Fit 0.012470
509 Fit 0.012211
510 Fit 0.012363
511 Fit 0.012502
512 Fit 0.012749
513 Fit 0.013562
514 Fit 0.015239
515 Fit 0.017068
516 Fit 0.022625
517 Fit 0.021127
518 Fit 0.012398
519 Fit 0.011818
520 Fit 0.011099
521 Fit 0.010572
522 Fit 0.011408
523 Fit 0.014942
524 Fit 0.020001
525 Fit 0.014018
526 Fit 0.012196
527 Fit 0.010064
528 Fit 0.007604
529 Fit 0.013198
530 Fit 0.015049
531 Fit 0.016510
532 Fit 0.015878
533 Fit 0.018509
534 Fit 0.019247
535 Fit 0.018986
536 Fit 0.019444
537 Fit 0.018619
538 Fit 0.020596
539 Fit 0.021395
540 Fit 0.021036
541 Fit 0.019682
542 Fit 0.018127
543 Fit 0.018643
544 Fit 0.020700
545 Fit 0.021726
546 Fit 0.022616
547 Fit 0.022979
548 Fit 0.022493
549 Fit 0.020904
550 Fit 0.018059
551 Fit 0.014135
552 Fit 0.010672
553 Fit 0.013087
554 Fit 0.023614
555 Fit 0.023440
556 Fit 0.023640
557 Fit 0.023538
558 Fit 0.022690
559 Fit 0.020717
560 Fit 0.017187
561 Fit 0.011498
562 Fit 0.003028
563 Fit 0.024021
564 Fit 0.023260
565 Fit 0.023226
566 Fit 0.023048
567 Fit 0.022194
568 Fit 0.020208
569 Fit 0.016528
570 Fit 0.010223
571 Fit -0.000437
572 Fit 0.021120
573 Fit 0.021238
574 Fit 0.021363
575 Fit 0.020901
576 Fit 0.019346
577 Fit 0.016102
578 Fit 0.010211
579 Fit -0.000199
580 Fit 0.015773
581 Fit 0.017355
582 Fit 0.018069
583 Fit 0.017634
584 Fit 0.015536
585 Fit 0.010941
586 Fit 0.002298
587 Fit -0.013362
588 Fit 0.012191
589 Fit 0.013471
590 Fit 0.012469
591 Fit 0.008529
592 Fit 0.000244
593 Fit -0.014538
594 Fit 0.006984
595 Fit 0.007411
596 Fit 0.003402
597 Fit -0.005933
598 Fit -0.018476
599 Fit 0.001120
600 Fit -0.004876
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6430 Fit -0.005083
6431 Fit -0.002955
6432 Fit -0.016525
6433 Fit -0.017061
6434 Fit -0.015979
6435 Fit -0.015044
6436 Fit -0.014172
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6438 Fit -0.012449
6439 Fit -0.011537
6440 Fit -0.010533
6441 Fit -0.009368
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6443 Fit -0.006148
6444 Fit -0.003844
6445 Fit -0.018123
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6447 Fit -0.015654
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6450 Fit -0.012875
6451 Fit -0.011963
6452 Fit -0.010989
6453 Fit -0.009884
6454 Fit -0.008549
6455 Fit -0.006842
6456 Fit -0.004565
6457 Fit -0.018818
6458 Fit -0.017282
6459 Fit -0.016085
6460 Fit -0.015062
6461 Fit -0.014125
6462 Fit -0.013228
6463 Fit -0.012334
6464 Fit -0.011402
6465 Fit -0.010372
6466 Fit -0.009158
6467 Fit -0.007632
6468 Fit -0.005601
6469 Fit -0.002763
6470 Fit -0.019077
6471 Fit -0.017487
6472 Fit -0.016265
6473 Fit -0.015231
6474 Fit -0.014294
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6476 Fit -0.012526
6477 Fit -0.011618
6478 Fit -0.010628
6479 Fit -0.009476
6480 Fit -0.008046
6481 Fit -0.006162
6482 Fit -0.003542
6483 Fit -0.018869
6484 Fit -0.017318
6485 Fit -0.016125
6486 Fit -0.015111
6487 Fit -0.014187
6488 Fit -0.013302
6489 Fit -0.012419
6490 Fit -0.011496
6491 Fit -0.010475
6492 Fit -0.009269
6493 Fit -0.007749
6494 Fit -0.005723
6495 Fit -0.002884
6496 Fit -0.018200
6497 Fit -0.016815
6498 Fit -0.015724
6499 Fit -0.014774
6500 Fit -0.013887
6501 Fit -0.013017
6502 Fit -0.012128
6503 Fit -0.011173
6504 Fit -0.010086
6505 Fit -0.008767
6506 Fit -0.007077
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6508 Fit -0.017121
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6510 Fit -0.015129
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6514 Fit -0.011769
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6518 Fit -0.006506
6519 Fit -0.004250
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6525 Fit -0.012051
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6527 Fit -0.010122
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6529 Fit -0.007397
6530 Fit -0.005611
6531 Fit -0.003627
6532 Fit -0.014129
6533 Fit -0.013757
6534 Fit -0.013251
6535 Fit -0.012625
6536 Fit -0.011881
6537 Fit -0.011005
6538 Fit -0.009966
6539 Fit -0.008727
6540 Fit -0.007281
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6542 Fit -0.014315
6543 Fit -0.012445
6544 Fit -0.012417
6545 Fit -0.012099
6546 Fit -0.011554
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6549 Fit -0.008741
6550 Fit -0.007470
6551 Fit -0.006224
6552 Fit -0.005338
6553 Fit -0.012052
6554 Fit -0.010765
6555 Fit -0.010990
6556 Fit -0.010718
6557 Fit -0.010063
6558 Fit -0.009099
6559 Fit -0.007913
6560 Fit -0.006691
6561 Fit -0.005725
6562 Fit -0.009865
6563 Fit -0.009152
6564 Fit -0.009501
6565 Fit -0.009053
6566 Fit -0.008044
6567 Fit -0.006773
6568 Fit -0.007651
6569 Fit -0.007786
6570 Fit -0.006603
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6572 Fit -0.010054
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6579 Fit -0.007820
6580 Fit -0.009974
6581 Fit -0.011288
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6584 Fit -0.012878
6585 Fit -0.012103
6586 Fit -0.010708
6587 Fit -0.009333
6588 Fit -0.011135
6589 Fit -0.012281
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6591 Fit -0.014302
6592 Fit -0.014361
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6594 Fit -0.014071
6595 Fit -0.013602
6596 Fit -0.012741
6597 Fit -0.008982
6598 Fit -0.011025
6599 Fit -0.012380
6600 Fit -0.013253
6601 Fit -0.013799
6602 Fit -0.014125
6603 Fit -0.015080
6604 Fit -0.015173
6605 Fit -0.015238
6606 Fit -0.015262
6607 Fit -0.015222
6608 Fit -0.015082
6609 Fit -0.012341
6610 Fit -0.013411
6611 Fit -0.014088
6612 Fit -0.014518
6613 Fit -0.014787
6614 Fit -0.014959
6615 Fit -0.015614
6616 Fit -0.015720
6617 Fit -0.015855
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6620 Fit -0.016479
6621 Fit -0.014797
6622 Fit -0.015080
6623 Fit -0.015268
6624 Fit -0.015388
6625 Fit -0.015467
6626 Fit -0.015535
6627 Fit -0.015961
6628 Fit -0.016074
6629 Fit -0.016251
6630 Fit -0.016495
6631 Fit -0.016822
6632 Fit -0.017284
6633 Fit -0.017996
6634 Fit -0.016366
6635 Fit -0.016142
6636 Fit -0.016035
6637 Fit -0.015972
6638 Fit -0.015926
6639 Fit -0.015899
6640 Fit -0.015906
6641 Fit -0.016172
6642 Fit -0.016289
6643 Fit -0.016489
6644 Fit -0.016779
6645 Fit -0.017180
6646 Fit -0.017751
6647 Fit -0.018635
6648 Fit -0.017597
6649 Fit -0.016981
6650 Fit -0.016635
6651 Fit -0.016415
6652 Fit -0.016264
6653 Fit -0.016168
6654 Fit -0.016134
6655 Fit -0.016289
6656 Fit -0.016401
6657 Fit -0.016604
6658 Fit -0.016902
6659 Fit -0.017317
6660 Fit -0.017902
6661 Fit -0.018788
6662 Fit -0.018173
6663 Fit -0.017404
6664 Fit -0.016950
6665 Fit -0.016653
6666 Fit -0.016449
6667 Fit -0.016319
6668 Fit -0.016263
6669 Fit -0.016337
6670 Fit -0.016442
6671 Fit -0.016636
6672 Fit -0.016925
6673 Fit -0.017326
6674 Fit -0.017888
6675 Fit -0.018725
6676 Fit -0.018392
6677 Fit -0.017569
6678 Fit -0.017075
6679 Fit -0.016750
6680 Fit -0.016526
6681 Fit -0.016383
6682 Fit -0.016319
6683 Fit -0.016322
6684 Fit -0.016420
6685 Fit -0.016605
6686 Fit -0.016881
6687 Fit -0.017263
6688 Fit -0.017803
6689 Fit -0.018618
6690 Fit -0.018521
6691 Fit -0.017614
6692 Fit -0.017087
6693 Fit -0.016750
6694 Fit -0.016522
6695 Fit -0.016376
6696 Fit -0.016308
6697 Fit -0.016230
6698 Fit -0.016319
6699 Fit -0.016483
6700 Fit -0.016725
6701 Fit -0.017058
6702 Fit -0.017531
6703 Fit -0.018261
6704 Fit -0.017422
6705 Fit -0.016915
6706 Fit -0.016608
6707 Fit -0.016406
6708 Fit -0.016277
6709 Fit -0.016218
6710 Fit -0.016032
6711 Fit -0.016103
6712 Fit -0.016226
6713 Fit -0.016397
6714 Fit -0.016622
6715 Fit -0.016933
6716 Fit -0.017411
6717 Fit -0.016784
6718 Fit -0.016438
6719 Fit -0.016244
6720 Fit -0.016122
6721 Fit -0.016046
6722 Fit -0.016014
6723 Fit -0.015680
6724 Fit -0.015730
6725 Fit -0.015793
6726 Fit -0.015859
6727 Fit -0.015919
6728 Fit -0.015975
6729 Fit -0.016042
6730 Fit -0.015611
6731 Fit -0.015585
6732 Fit -0.015600
6733 Fit -0.015619
6734 Fit -0.015632
6735 Fit -0.015649
6736 Fit -0.015121
6737 Fit -0.015142
6738 Fit -0.015111
6739 Fit -0.015002
6740 Fit -0.014773
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6742 Fit -0.014023
6743 Fit -0.014476
6744 Fit -0.014770
6745 Fit -0.014953
6746 Fit -0.015062
6747 Fit -0.014300
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6749 Fit -0.014102
6750 Fit -0.013728
6751 Fit -0.013064
6752 Fit -0.011968
6753 Fit -0.011524
6754 Fit -0.012726
6755 Fit -0.013477
6756 Fit -0.013935
6757 Fit -0.014192
6758 Fit -0.013167
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6760 Fit -0.012597
6761 Fit -0.011673
6762 Fit -0.010152
6763 Fit -0.009510
6764 Fit -0.011285
6765 Fit -0.012365
6766 Fit -0.012950
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6769 Fit -0.010350
6770 Fit -0.009951
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6773 Fit -0.009064
6774 Fit -0.008772
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6777 Fit -0.006239
6778 Fit -0.007424
6779 Fit -0.003203
6780 Fit -0.005560
6781 Fit -0.007256
6782 Fit -0.008173
6783 Fit -0.008278
6784 Fit -0.009278
6785 Fit -0.007804
6786 Fit -0.004346
6787 Fit -0.006458
6788 Fit -0.008009
6789 Fit -0.009081
6790 Fit -0.009754
6791 Fit -0.010060
6792 Fit -0.009949
6793 Fit -0.011215
6794 Fit -0.010382
6795 Fit -0.003414
6796 Fit -0.005724
6797 Fit -0.007457
6798 Fit -0.008753
6799 Fit -0.009721
6800 Fit -0.010445
6801 Fit -0.010982
6802 Fit -0.011358
6803 Fit -0.011561
6804 Fit -0.011545
6805 Fit -0.013176
6806 Fit -0.007687
6807 Fit -0.008917
6808 Fit -0.009872
6809 Fit -0.010623
6810 Fit -0.011229
6811 Fit -0.011736
6812 Fit -0.012173
6813 Fit -0.012550
6814 Fit -0.012857
6815 Fit -0.013077
6816 Fit -0.015050
6817 Fit -0.008898
6818 Fit -0.009666
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6820 Fit -0.010933
6821 Fit -0.011441
6822 Fit -0.011893
6823 Fit -0.012316
6824 Fit -0.012731
6825 Fit -0.013150
6826 Fit -0.013577
6827 Fit -0.014016
6828 Fit -0.014490
6829 Fit -0.016683
6830 Fit -0.010746
6831 Fit -0.011090
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6833 Fit -0.011837
6834 Fit -0.012196
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6836 Fit -0.012945
6837 Fit -0.013366
6838 Fit -0.013832
6839 Fit -0.014351
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6848 Fit -0.012630
6849 Fit -0.012960
6850 Fit -0.013342
6851 Fit -0.013786
6852 Fit -0.014301
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6854 Fit -0.015624
6855 Fit -0.016561
6856 Fit -0.012278
6857 Fit -0.012191
6858 Fit -0.012277
6859 Fit -0.012443
6860 Fit -0.012657
6861 Fit -0.012919
6862 Fit -0.013238
6863 Fit -0.013624
6864 Fit -0.014084
6865 Fit -0.014627
6866 Fit -0.015270
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6868 Fit -0.017100
6869 Fit -0.012521
6870 Fit -0.012420
6871 Fit -0.012478
6872 Fit -0.012616
6873 Fit -0.012809
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6875 Fit -0.013371
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6877 Fit -0.014214
6878 Fit -0.014758
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6881 Fit -0.017235
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6885 Fit -0.012490
6886 Fit -0.012608
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6890 Fit -0.013686
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6892 Fit -0.014645
6893 Fit -0.015255
6894 Fit -0.015992
6895 Fit -0.016943
6896 Fit -0.017365
6897 Fit -0.012345
6898 Fit -0.012333
6899 Fit -0.012451
6900 Fit -0.012633
6901 Fit -0.012863
6902 Fit -0.013145
6903 Fit -0.013485
6904 Fit -0.013890
6905 Fit -0.014360
6906 Fit -0.014899
6907 Fit -0.015528
6908 Fit -0.016305
6909 Fit -0.016066
6910 Fit -0.011900
6911 Fit -0.011940
6912 Fit -0.012114
6913 Fit -0.012341
6914 Fit -0.012596
6915 Fit -0.012879
6916 Fit -0.013199
6917 Fit -0.013561
6918 Fit -0.013963
6919 Fit -0.014402
6920 Fit -0.014878
6921 Fit -0.015413
6922 Fit -0.014550
6923 Fit -0.014697
6924 Fit -0.011074
6925 Fit -0.011400
6926 Fit -0.011747
6927 Fit -0.012083
6928 Fit -0.012407
6929 Fit -0.012731
6930 Fit -0.013063
6931 Fit -0.013401
6932 Fit -0.013735
6933 Fit -0.014048
6934 Fit -0.014324
6935 Fit -0.012947
6936 Fit -0.012422
6937 Fit -0.009608
6938 Fit -0.010351
6939 Fit -0.010968
6940 Fit -0.011481
6941 Fit -0.011915
6942 Fit -0.012290
6943 Fit -0.012618
6944 Fit -0.012890
6945 Fit -0.013074
6946 Fit -0.013118
6947 Fit -0.011351
6948 Fit -0.010324
6949 Fit -0.008535
6950 Fit -0.007871
6951 Fit -0.009126
6952 Fit -0.010056
6953 Fit -0.010757
6954 Fit -0.011284
6955 Fit -0.011671
6956 Fit -0.011923
6957 Fit -0.012008
6958 Fit -0.011855
6959 Fit -0.009815
6960 Fit -0.008329
6961 Fit -0.006467
6962 Fit -0.008162
6963 Fit -0.009358
6964 Fit -0.010164
6965 Fit -0.010645
6966 Fit -0.010807
6967 Fit -0.010579
6968 Fit -0.008354
6969 Fit -0.006501
6970 Fit -0.005251
6971 Fit -0.007261
6972 Fit -0.008620
6973 Fit -0.009292
6974 Fit -0.009250
6975 Fit -0.006963
6976 Fit -0.006422
6977 Fit -0.007607
6978 Fit -0.005627
-----------------------------------------------------------------
Leave Link 602 at Wed May 1 20:15:25 2024, MaxMem= 2147483648 cpu: 3.2 elap: 0.3
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.021393013 -0.013006601 0.026546180
2 6 0.003636142 0.001152337 -0.000855963
3 8 0.024303497 0.006244210 0.004309228
4 6 -0.094688550 0.016949156 -0.023028073
5 6 0.092214882 -0.020659240 0.021834055
6 7 -0.018406720 -0.000211215 -0.019880137
7 6 0.020136598 0.023649621 -0.001507342
8 6 -0.002692101 0.015432534 -0.004282567
9 1 -0.012615027 -0.005208016 -0.000427050
10 1 -0.007442117 0.005989269 0.001238242
11 1 0.000974113 -0.011211996 0.001093695
12 1 0.011438264 -0.008046314 0.003536436
13 1 -0.007073074 0.000093667 -0.001562560
14 1 0.009534530 0.004477232 -0.004057382
15 1 -0.033738952 0.021366664 -0.012275283
16 6 0.002375571 -0.015991042 0.005204432
17 6 0.035375175 0.017494234 0.001867802
18 6 -0.034012469 0.025067880 -0.013597070
19 6 -0.009394101 -0.029528266 0.005972214
20 9 -0.017666768 -0.001777851 -0.002470363
21 9 0.021033057 -0.005690284 0.005752930
22 9 0.014185987 -0.013648013 0.006709579
23 9 -0.018870951 -0.012937969 -0.000121003
-------------------------------------------------------------------
Cartesian Forces: Max 0.094688550 RMS 0.021633225
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.060034793 RMS 0.012346447
Search for a local minimum.
Step number 1 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00280 0.01253 0.01331 0.01405 0.01448
Eigenvalues --- 0.01602 0.01780 0.01799 0.01896 0.02012
Eigenvalues --- 0.02087 0.02112 0.02163 0.02394 0.02458
Eigenvalues --- 0.02507 0.05471 0.05762 0.05772 0.05854
Eigenvalues --- 0.07634 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16946 0.19798 0.22813
Eigenvalues --- 0.24788 0.25000 0.25000 0.25000 0.25000
Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28810
Eigenvalues --- 0.31985 0.33798 0.33798 0.33821 0.33956
Eigenvalues --- 0.35676 0.36277 0.38398 0.38499 0.38538
Eigenvalues --- 0.40534 0.41378 0.41581 0.42540 0.49807
Eigenvalues --- 0.53197 0.55144 0.56723 0.56790 0.57118
Eigenvalues --- 0.57263 0.57290 0.59814
RFO step: Lambda=-4.47609792D-02 EMin= 2.79938411D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.895
Iteration 1 RMS(Cart)= 0.06229453 RMS(Int)= 0.00137731
Iteration 2 RMS(Cart)= 0.00196908 RMS(Int)= 0.00054162
Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00054162
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054162
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90402 -0.00185 0.00000 -0.00498 -0.00498 2.89903
R2 2.69723 -0.02498 0.00000 -0.04874 -0.04874 2.64848
R3 2.70834 0.00524 0.00000 0.01042 0.01042 2.71876
R4 2.07404 -0.01194 0.00000 -0.02778 -0.02778 2.04625
R5 2.07672 -0.00855 0.00000 -0.01997 -0.01997 2.05674
R6 2.07634 -0.01067 0.00000 -0.02493 -0.02493 2.05141
R7 2.07673 -0.01121 0.00000 -0.02621 -0.02621 2.05052
R8 1.86761 -0.04167 0.00000 -0.06867 -0.06867 1.79894
R9 2.48478 0.06003 0.00000 0.08762 0.08743 2.57221
R10 2.73705 -0.01464 0.00000 -0.02370 -0.02343 2.71362
R11 2.72289 -0.02321 0.00000 -0.04397 -0.04403 2.67885
R12 2.67007 -0.03255 0.00000 -0.06247 -0.06278 2.60729
R13 2.76595 -0.03840 0.00000 -0.08128 -0.08133 2.68461
R14 2.65590 -0.01696 0.00000 -0.03855 -0.03866 2.61724
R15 2.51813 0.02124 0.00000 0.02769 0.02792 2.54606
R16 2.00289 0.00615 0.00000 0.01279 0.01279 2.01568
R17 2.00490 0.00713 0.00000 0.01489 0.01489 2.01979
R18 2.52702 0.00704 0.00000 0.00855 0.00860 2.53562
R19 2.53151 -0.02231 0.00000 -0.03231 -0.03231 2.49920
R20 2.82957 -0.04991 0.00000 -0.12658 -0.12647 2.70310
R21 2.53296 -0.01886 0.00000 -0.02739 -0.02739 2.50558
R22 2.52731 0.00925 0.00000 0.01105 0.01111 2.53842
R23 2.53174 -0.02194 0.00000 -0.03179 -0.03179 2.49995
R24 2.53575 -0.01740 0.00000 -0.02541 -0.02541 2.51034
A1 1.89314 0.00804 0.00000 0.04255 0.04397 1.93711
A2 1.89469 0.01599 0.00000 0.06579 0.06651 1.96120
A3 1.89641 -0.00308 0.00000 0.01082 0.01106 1.90747
A4 1.91925 -0.01810 0.00000 -0.07913 -0.08113 1.83812
A5 1.93697 0.00142 0.00000 -0.00841 -0.01112 1.92586
A6 1.92249 -0.00351 0.00000 -0.02743 -0.02960 1.89289
A7 1.90967 0.00527 0.00000 0.02286 0.02273 1.93240
A8 1.90823 0.00398 0.00000 0.01733 0.01721 1.92544
A9 1.90855 0.00024 0.00000 0.00127 0.00123 1.90978
A10 1.91302 -0.00474 0.00000 -0.02119 -0.02139 1.89163
A11 1.91223 -0.00271 0.00000 -0.01172 -0.01177 1.90047
A12 1.91209 -0.00200 0.00000 -0.00839 -0.00842 1.90367
A13 1.90855 -0.00573 0.00000 -0.02504 -0.02504 1.88352
A14 1.89992 -0.01095 0.00000 -0.01934 -0.01911 1.88082
A15 2.13693 -0.01248 0.00000 -0.03327 -0.03353 2.10340
A16 2.24633 0.02343 0.00000 0.05261 0.05264 2.29897
A17 1.88474 0.00490 0.00000 0.01828 0.01798 1.90271
A18 2.11651 -0.00756 0.00000 -0.01398 -0.01397 2.10253
A19 2.28194 0.00265 0.00000 -0.00430 -0.00402 2.27792
A20 2.22830 -0.00282 0.00000 -0.00265 -0.00243 2.22587
A21 2.17940 0.00356 0.00000 0.01674 0.01696 2.19636
A22 1.87548 -0.00074 0.00000 -0.01409 -0.01453 1.86095
A23 1.88999 0.01762 0.00000 0.04450 0.04457 1.93455
A24 2.19668 -0.02184 0.00000 -0.07919 -0.07923 2.11745
A25 2.19652 0.00422 0.00000 0.03470 0.03466 2.23118
A26 1.87465 -0.01083 0.00000 -0.02935 -0.02892 1.84574
A27 2.20332 0.00416 0.00000 0.00919 0.00897 2.21229
A28 2.20521 0.00667 0.00000 0.02016 0.01995 2.22516
A29 2.05916 0.00551 0.00000 0.02062 0.02059 2.07975
A30 2.11156 -0.00681 0.00000 -0.02260 -0.02258 2.08898
A31 2.11246 0.00129 0.00000 0.00198 0.00199 2.11445
A32 2.09892 0.00205 0.00000 -0.00219 -0.00206 2.09686
A33 2.09201 0.01009 0.00000 0.03482 0.03475 2.12676
A34 2.09225 -0.01214 0.00000 -0.03262 -0.03269 2.05956
A35 2.10109 0.00828 0.00000 0.01517 0.01531 2.11641
A36 2.09135 -0.01236 0.00000 -0.03253 -0.03261 2.05875
A37 2.09074 0.00408 0.00000 0.01736 0.01729 2.10803
A38 2.05376 0.00419 0.00000 0.01366 0.01365 2.06741
A39 2.13333 -0.00754 0.00000 -0.02334 -0.02334 2.10999
A40 2.09610 0.00334 0.00000 0.00969 0.00969 2.10579
D1 1.05256 0.00432 0.00000 0.01957 0.01895 1.07151
D2 -3.13537 0.00416 0.00000 0.01816 0.01762 -3.11775
D3 -1.04193 0.00428 0.00000 0.01921 0.01862 -1.02331
D4 3.13758 -0.00363 0.00000 -0.01329 -0.01298 3.12460
D5 -1.05035 -0.00379 0.00000 -0.01470 -0.01430 -1.06466
D6 1.04309 -0.00367 0.00000 -0.01365 -0.01330 1.02978
D7 -1.05480 -0.00034 0.00000 -0.00181 -0.00163 -1.05643
D8 1.04045 -0.00050 0.00000 -0.00322 -0.00295 1.03750
D9 3.13389 -0.00038 0.00000 -0.00217 -0.00195 3.13194
D10 -1.04859 0.00390 0.00000 0.00884 0.00806 -1.04052
D11 -3.11814 -0.00978 0.00000 -0.05041 -0.04906 3.11599
D12 1.03347 0.00602 0.00000 0.04376 0.04317 1.07665
D13 1.55288 -0.00132 0.00000 0.00212 0.00270 1.55558
D14 -1.58453 -0.00144 0.00000 0.00059 0.00119 -1.58334
D15 -2.66171 0.00745 0.00000 0.04701 0.04509 -2.61663
D16 0.48407 0.00734 0.00000 0.04548 0.04357 0.52764
D17 -0.52157 -0.00519 0.00000 -0.03471 -0.03340 -0.55497
D18 2.62421 -0.00530 0.00000 -0.03624 -0.03491 2.58930
D19 -0.00033 -0.00020 0.00000 -0.00285 -0.00287 -0.00320
D20 -3.14031 0.00010 0.00000 0.00146 0.00144 -3.13886
D21 -3.14145 -0.00016 0.00000 -0.00216 -0.00220 3.13954
D22 0.00176 0.00014 0.00000 0.00215 0.00212 0.00388
D23 0.00065 -0.00001 0.00000 0.00001 0.00002 0.00067
D24 3.14088 0.00021 0.00000 0.00321 0.00323 -3.13908
D25 -3.14146 -0.00006 0.00000 -0.00077 -0.00079 3.14093
D26 -0.00123 0.00016 0.00000 0.00243 0.00242 0.00119
D27 -0.00144 -0.00003 0.00000 -0.00053 -0.00053 -0.00197
D28 3.14136 -0.00004 0.00000 -0.00064 -0.00063 3.14073
D29 3.14073 0.00003 0.00000 0.00034 0.00036 3.14109
D30 0.00035 0.00002 0.00000 0.00023 0.00026 0.00060
D31 -3.13807 0.00021 0.00000 0.00318 0.00318 -3.13489
D32 -0.00008 0.00032 0.00000 0.00455 0.00452 0.00444
D33 0.00170 -0.00014 0.00000 -0.00169 -0.00172 -0.00002
D34 3.13969 -0.00003 0.00000 -0.00031 -0.00038 3.13931
D35 -0.00195 -0.00012 0.00000 -0.00195 -0.00195 -0.00390
D36 3.14065 -0.00043 0.00000 -0.00615 -0.00610 3.13455
D37 -3.14151 0.00025 0.00000 0.00343 0.00339 -3.13812
D38 0.00108 -0.00006 0.00000 -0.00077 -0.00075 0.00033
D39 3.13861 -0.00023 0.00000 -0.00326 -0.00333 3.13528
D40 -0.00295 -0.00043 0.00000 -0.00587 -0.00581 -0.00876
D41 0.00049 -0.00032 0.00000 -0.00454 -0.00459 -0.00410
D42 -3.14106 -0.00052 0.00000 -0.00715 -0.00707 3.13505
D43 -0.00068 0.00020 0.00000 0.00281 0.00281 0.00213
D44 -3.14091 -0.00002 0.00000 -0.00039 -0.00042 -3.14133
D45 3.14087 0.00040 0.00000 0.00542 0.00550 -3.13681
D46 0.00065 0.00017 0.00000 0.00222 0.00226 0.00291
D47 0.00126 -0.00007 0.00000 -0.00117 -0.00116 0.00010
D48 3.14130 0.00004 0.00000 0.00059 0.00063 -3.14125
D49 -3.14155 -0.00007 0.00000 -0.00107 -0.00107 3.14057
D50 -0.00150 0.00004 0.00000 0.00069 0.00072 -0.00078
D51 -0.00156 0.00009 0.00000 0.00134 0.00135 -0.00020
D52 -3.14124 0.00015 0.00000 0.00229 0.00229 -3.13895
D53 3.14159 -0.00004 0.00000 -0.00048 -0.00043 3.14116
D54 0.00190 0.00002 0.00000 0.00048 0.00051 0.00241
D55 0.00177 0.00003 0.00000 0.00027 0.00027 0.00204
D56 -3.14080 0.00033 0.00000 0.00435 0.00439 -3.13641
D57 3.14146 -0.00004 0.00000 -0.00074 -0.00075 3.14071
D58 -0.00111 0.00026 0.00000 0.00334 0.00337 0.00226
Item Value Threshold Converged?
Maximum Force 0.060035 0.000450 NO
RMS Force 0.012346 0.000300 NO
Maximum Displacement 0.215880 0.001800 NO
RMS Displacement 0.062550 0.001200 NO
Predicted change in Energy=-2.435068D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.042978 -4.831493 2.154462
2 6 0 7.254099 -4.682468 3.666643
3 8 0 6.910429 -6.180055 1.796602
4 6 0 4.365188 -2.691990 0.956737
5 6 0 5.669377 -2.892570 1.290798
6 7 0 5.831484 -4.198386 1.705755
7 6 0 4.588006 -4.801073 1.612445
8 6 0 3.664640 -3.928172 1.164455
9 1 0 7.878154 -4.383399 1.630808
10 1 0 8.167604 -5.184828 3.979235
11 1 0 7.331326 -3.633417 3.934907
12 1 0 4.447383 -5.825604 1.873812
13 1 0 2.625303 -4.110678 0.994571
14 1 0 6.413509 -5.122194 4.193394
15 1 0 7.706668 -6.631909 2.057473
16 6 0 3.926527 -1.424713 0.497239
17 6 0 4.813236 -0.422617 0.397430
18 6 0 6.182393 -0.637086 0.751703
19 6 0 6.610295 -1.833134 1.188465
20 9 0 7.883483 -2.017285 1.519784
21 9 0 2.655764 -1.248253 0.176172
22 9 0 4.461239 0.783692 -0.025549
23 9 0 7.018915 0.381631 0.639658
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.534103 0.000000
3 O 1.401518 2.420316 0.000000
4 C 3.630782 4.432990 4.398889 0.000000
5 C 2.528264 3.370418 3.550156 1.361153 0.000000
6 N 1.438708 2.470476 2.258183 2.231654 1.379719
7 C 2.514278 3.367766 2.707241 2.219873 2.217026
8 C 3.634456 4.440059 4.000717 1.435988 2.259957
9 H 1.082830 2.150236 2.047426 3.956788 2.686425
10 H 2.172424 1.088380 2.708293 5.459680 4.327041
11 H 2.165298 1.085559 3.351846 4.307407 3.209710
12 H 2.793589 3.521173 2.489618 3.266086 3.230459
13 H 4.623935 5.375190 4.825752 2.245286 3.292100
14 H 2.153598 1.085089 2.666573 4.536239 3.734973
15 H 1.921299 2.567989 0.951957 5.282052 4.326778
16 C 4.905590 5.633012 5.762404 1.417587 2.412854
17 C 5.243768 5.898466 6.285221 2.379838 2.762563
18 C 4.505707 5.100054 5.687386 2.750801 2.375083
19 C 3.179705 3.830738 4.399504 2.414919 1.420635
20 F 3.004835 3.479703 4.283937 3.626382 2.391825
21 F 6.000074 6.717284 6.711978 2.369766 3.609437
22 F 6.553483 7.163188 7.603456 3.613098 4.087453
23 F 5.428800 5.904494 6.663783 4.073076 3.600781
6 7 8 9 10
6 N 0.000000
7 C 1.384982 0.000000
8 C 2.249719 1.347315 0.000000
9 H 2.056382 3.316604 4.263616 0.000000
10 H 3.405765 4.308421 5.457001 2.498236 0.000000
11 H 2.745512 3.779293 4.605092 2.484023 1.763010
12 H 2.142853 1.066654 2.171663 3.729504 4.322436
13 H 3.285281 2.170396 1.068827 5.298266 6.385853
14 H 2.716712 3.177559 4.261038 3.042672 1.768230
15 H 3.092257 3.643633 4.944256 2.295049 2.449423
16 C 3.575281 3.616774 2.604049 5.064994 6.652030
17 C 4.123709 4.549492 3.767827 5.157785 6.838112
18 C 3.703541 4.541117 4.164216 4.205151 5.919459
19 C 2.543335 3.616362 3.614781 2.882185 4.631141
20 F 3.000415 4.314885 4.645039 2.368724 4.020318
21 F 4.596532 4.291733 3.029274 6.262465 7.767902
22 F 5.449412 5.821400 4.924667 6.412306 8.086945
23 F 4.850063 5.806553 5.486435 4.942285 6.592248
11 12 13 14 15
11 H 0.000000
12 H 4.167844 0.000000
13 H 5.569561 2.652170 0.000000
14 H 1.767954 3.121042 5.060251 0.000000
15 H 3.557611 3.362559 5.771190 2.917818 0.000000
16 C 5.318702 4.640484 3.025713 5.789474 6.621080
17 C 5.400348 5.613005 4.329599 6.249500 7.048617
18 C 4.520048 5.584811 4.977723 5.658167 6.321895
19 C 3.362120 4.592136 4.594014 4.459399 4.998546
20 F 2.957969 5.141538 5.683890 4.353100 4.649208
21 F 6.455848 5.200387 2.977278 6.728012 7.618050
22 F 6.590407 6.876813 5.325990 7.516005 8.358405
23 F 5.203544 6.831228 6.293698 6.579334 7.188390
16 17 18 19 20
16 C 0.000000
17 C 1.341794 0.000000
18 C 2.402923 1.430418 0.000000
19 C 2.801287 2.417584 1.343277 0.000000
20 F 4.129678 3.637177 2.321337 1.328417 0.000000
21 F 1.322521 2.320629 3.625172 4.123729 5.452133
22 F 2.331582 1.325894 2.363282 3.597228 4.684579
23 F 3.584135 2.360192 1.322916 2.318047 2.697572
21 22 23
21 F 0.000000
22 F 2.725662 0.000000
23 F 4.680644 2.673174 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.789635 -0.446673 -0.169824
2 6 0 -3.277525 -0.889782 1.215488
3 8 0 -3.782096 0.278323 -0.843363
4 6 0 0.426883 1.227574 0.013170
5 6 0 -0.321821 0.093974 -0.071274
6 7 0 -1.657714 0.438175 -0.094471
7 6 0 -1.711956 1.820480 -0.027624
8 6 0 -0.473276 2.346058 0.040901
9 1 0 -2.505101 -1.319024 -0.744773
10 1 0 -4.143400 -1.543354 1.127881
11 1 0 -2.492820 -1.429166 1.736776
12 1 0 -2.643570 2.339879 -0.035933
13 1 0 -0.207551 3.379546 0.101589
14 1 0 -3.554039 -0.016423 1.797040
15 1 0 -4.544756 -0.284075 -0.934352
16 6 0 1.841920 1.154120 0.055930
17 6 0 2.435740 -0.048404 0.014409
18 6 0 1.645084 -1.237306 -0.072029
19 6 0 0.303622 -1.180889 -0.113121
20 9 0 -0.419059 -2.293046 -0.187492
21 9 0 2.553415 2.265995 0.137004
22 9 0 3.754646 -0.179197 0.051485
23 9 0 2.275197 -2.399985 -0.107239
---------------------------------------------------------------------
Rotational constants (GHZ): 0.8996397 0.3957275 0.2873661
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1150.5623866912 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.76D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999969 -0.005956 0.002254 0.004715 Ang= -0.91 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.760691161 A.U. after 13 cycles
NFock= 13 Conv=0.82D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.006344492 -0.007476617 0.007734193
2 6 -0.003302060 0.000837709 -0.004823847
3 8 0.008717924 0.001924967 0.002972392
4 6 -0.035023695 0.011632473 -0.010779997
5 6 0.037843054 0.000401908 0.008326485
6 7 -0.016537885 0.008297323 -0.008226169
7 6 0.001131113 0.000296984 0.002569578
8 6 0.005457758 0.002952706 0.000786662
9 1 -0.003091551 -0.000187200 -0.001085114
10 1 -0.001063290 0.000952880 -0.000979133
11 1 0.000421816 -0.001548596 -0.000004046
12 1 0.004165609 -0.001274330 0.000475677
13 1 0.000092074 -0.000919979 -0.000020153
14 1 0.001156321 0.000367060 0.000354656
15 1 -0.005193720 -0.000363501 -0.001939926
16 6 -0.001307249 -0.017780591 0.004734346
17 6 0.019698204 0.010232483 0.001187286
18 6 -0.015123363 0.015445448 -0.007588556
19 6 -0.006036838 -0.019399609 0.004104622
20 9 -0.000027215 0.000909562 0.000328538
21 9 0.001845312 -0.000099430 0.000433469
22 9 0.001587948 -0.003296039 0.001293415
23 9 -0.001754759 -0.001905610 0.000145621
-------------------------------------------------------------------
Cartesian Forces: Max 0.037843054 RMS 0.009009153
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.022357261 RMS 0.003830127
Search for a local minimum.
Step number 2 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -2.43D-02 DEPred=-2.44D-02 R= 9.96D-01
TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6327D-01
Trust test= 9.96D-01 RLast= 3.21D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00280 0.01253 0.01330 0.01414 0.01447
Eigenvalues --- 0.01611 0.01776 0.01815 0.01922 0.02003
Eigenvalues --- 0.02102 0.02136 0.02176 0.02423 0.02477
Eigenvalues --- 0.02519 0.05038 0.05452 0.05571 0.05670
Eigenvalues --- 0.08480 0.15653 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16255 0.18143 0.20377 0.23115
Eigenvalues --- 0.24536 0.24913 0.24999 0.25000 0.25000
Eigenvalues --- 0.25000 0.25000 0.25000 0.26296 0.28301
Eigenvalues --- 0.30924 0.33786 0.33812 0.33897 0.34019
Eigenvalues --- 0.34848 0.36409 0.37738 0.38442 0.38568
Eigenvalues --- 0.40341 0.41427 0.41785 0.42391 0.49950
Eigenvalues --- 0.52343 0.55115 0.55694 0.56860 0.57158
Eigenvalues --- 0.57276 0.57975 0.60134
RFO step: Lambda=-4.29365424D-03 EMin= 2.79939893D-03
Quartic linear search produced a step of 0.21867.
Iteration 1 RMS(Cart)= 0.02740137 RMS(Int)= 0.00034848
Iteration 2 RMS(Cart)= 0.00044468 RMS(Int)= 0.00016919
Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016919
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.89903 -0.00570 -0.00109 -0.02284 -0.02393 2.87510
R2 2.64848 -0.00210 -0.01066 0.00206 -0.00860 2.63989
R3 2.71876 0.00647 0.00228 0.01750 0.01978 2.73855
R4 2.04625 -0.00194 -0.00608 -0.00197 -0.00804 2.03821
R5 2.05674 -0.00161 -0.00437 -0.00222 -0.00659 2.05016
R6 2.05141 -0.00147 -0.00545 -0.00082 -0.00627 2.04514
R7 2.05052 -0.00087 -0.00573 0.00152 -0.00421 2.04631
R8 1.79894 -0.00470 -0.01502 -0.00034 -0.01536 1.78358
R9 2.57221 0.02236 0.01912 0.03352 0.05252 2.62472
R10 2.71362 -0.00149 -0.00512 0.00188 -0.00323 2.71040
R11 2.67885 -0.01126 -0.00963 -0.02593 -0.03556 2.64329
R12 2.60729 -0.00648 -0.01373 -0.00704 -0.02082 2.58647
R13 2.68461 -0.01189 -0.01779 -0.02414 -0.04198 2.64263
R14 2.61724 -0.00611 -0.00845 -0.01413 -0.02256 2.59468
R15 2.54606 0.00194 0.00611 -0.00263 0.00355 2.54960
R16 2.01568 0.00079 0.00280 0.00029 0.00309 2.01877
R17 2.01979 0.00007 0.00326 -0.00232 0.00093 2.02072
R18 2.53562 0.01232 0.00188 0.02381 0.02574 2.56136
R19 2.49920 -0.00189 -0.00707 0.00108 -0.00599 2.49321
R20 2.70310 -0.01432 -0.02766 -0.03248 -0.06008 2.64302
R21 2.50558 -0.00383 -0.00599 -0.00382 -0.00981 2.49577
R22 2.53842 0.01198 0.00243 0.02267 0.02511 2.56354
R23 2.49995 -0.00259 -0.00695 -0.00048 -0.00743 2.49252
R24 2.51034 -0.00007 -0.00556 0.00385 -0.00171 2.50863
A1 1.93711 0.00013 0.00961 -0.00106 0.00884 1.94595
A2 1.96120 -0.00215 0.01454 -0.02515 -0.01060 1.95060
A3 1.90747 0.00185 0.00242 0.00527 0.00752 1.91498
A4 1.83812 0.00239 -0.01774 0.03844 0.02033 1.85845
A5 1.92586 -0.00091 -0.00243 0.00101 -0.00196 1.92390
A6 1.89289 -0.00139 -0.00647 -0.01814 -0.02509 1.86780
A7 1.93240 -0.00117 0.00497 -0.01644 -0.01149 1.92091
A8 1.92544 0.00055 0.00376 0.00004 0.00372 1.92916
A9 1.90978 0.00147 0.00027 0.01328 0.01352 1.92330
A10 1.89163 -0.00020 -0.00468 -0.00161 -0.00636 1.88527
A11 1.90047 -0.00016 -0.00257 0.00159 -0.00095 1.89952
A12 1.90367 -0.00051 -0.00184 0.00325 0.00131 1.90498
A13 1.88352 0.00526 -0.00547 0.04478 0.03931 1.92282
A14 1.88082 -0.00457 -0.00418 -0.00964 -0.01386 1.86695
A15 2.10340 -0.00344 -0.00733 -0.00962 -0.01700 2.08640
A16 2.29897 0.00801 0.01151 0.01926 0.03086 2.32983
A17 1.90271 -0.00407 0.00393 -0.01695 -0.01309 1.88962
A18 2.10253 -0.00046 -0.00306 0.00215 -0.00097 2.10156
A19 2.27792 0.00452 -0.00088 0.01480 0.01406 2.29198
A20 2.22587 -0.00245 -0.00053 -0.00909 -0.00972 2.21615
A21 2.19636 -0.00336 0.00371 -0.01724 -0.01361 2.18275
A22 1.86095 0.00581 -0.00318 0.02627 0.02288 1.88383
A23 1.93455 0.00108 0.00975 -0.01435 -0.00466 1.92989
A24 2.11745 -0.00482 -0.01733 -0.01157 -0.02899 2.08846
A25 2.23118 0.00374 0.00758 0.02586 0.03330 2.26448
A26 1.84574 0.00175 -0.00632 0.01480 0.00851 1.85425
A27 2.21229 0.00001 0.00196 0.00043 0.00236 2.21466
A28 2.22516 -0.00176 0.00436 -0.01522 -0.01088 2.21427
A29 2.07975 0.00154 0.00450 0.00514 0.00967 2.08942
A30 2.08898 -0.00057 -0.00494 0.00075 -0.00420 2.08478
A31 2.11445 -0.00097 0.00044 -0.00589 -0.00547 2.10899
A32 2.09686 0.00109 -0.00045 0.00300 0.00263 2.09950
A33 2.12676 0.00022 0.00760 -0.00438 0.00317 2.12993
A34 2.05956 -0.00130 -0.00715 0.00139 -0.00581 2.05374
A35 2.11641 0.00053 0.00335 -0.00316 0.00023 2.11663
A36 2.05875 -0.00047 -0.00713 0.00543 -0.00172 2.05702
A37 2.10803 -0.00006 0.00378 -0.00227 0.00149 2.10952
A38 2.06741 0.00075 0.00298 0.00245 0.00534 2.07275
A39 2.10999 0.00061 -0.00510 0.00668 0.00160 2.11158
A40 2.10579 -0.00136 0.00212 -0.00915 -0.00701 2.09877
D1 1.07151 -0.00025 0.00414 -0.00117 0.00286 1.07437
D2 -3.11775 -0.00090 0.00385 -0.01377 -0.01001 -3.12776
D3 -1.02331 -0.00026 0.00407 -0.00135 0.00267 -1.02064
D4 3.12460 0.00145 -0.00284 0.03029 0.02751 -3.13107
D5 -1.06466 0.00081 -0.00313 0.01768 0.01464 -1.05002
D6 1.02978 0.00144 -0.00291 0.03010 0.02732 1.05710
D7 -1.05643 -0.00044 -0.00036 -0.00527 -0.00566 -1.06209
D8 1.03750 -0.00109 -0.00065 -0.01788 -0.01853 1.01896
D9 3.13194 -0.00045 -0.00043 -0.00546 -0.00585 3.12608
D10 -1.04052 -0.00070 0.00176 0.01205 0.01377 -1.02675
D11 3.11599 0.00034 -0.01073 0.01914 0.00864 3.12463
D12 1.07665 0.00111 0.00944 0.01867 0.02793 1.10457
D13 1.55558 -0.00059 0.00059 -0.04386 -0.04295 1.51263
D14 -1.58334 -0.00006 0.00026 -0.00987 -0.00943 -1.59277
D15 -2.61663 -0.00011 0.00986 -0.03463 -0.02507 -2.64170
D16 0.52764 0.00042 0.00953 -0.00064 0.00845 0.53609
D17 -0.55497 -0.00059 -0.00730 -0.02215 -0.02926 -0.58423
D18 2.58930 -0.00006 -0.00763 0.01183 0.00426 2.59356
D19 -0.00320 0.00027 -0.00063 0.01522 0.01440 0.01120
D20 -3.13886 0.00032 0.00032 0.01513 0.01533 -3.12354
D21 3.13954 0.00023 -0.00048 0.01198 0.01145 -3.13220
D22 0.00388 0.00028 0.00046 0.01189 0.01237 0.01625
D23 0.00067 -0.00001 0.00000 0.00061 0.00059 0.00126
D24 -3.13908 0.00012 0.00071 0.00215 0.00307 -3.13601
D25 3.14093 0.00003 -0.00017 0.00432 0.00409 -3.13817
D26 0.00119 0.00015 0.00053 0.00585 0.00656 0.00775
D27 -0.00197 -0.00013 -0.00012 -0.00500 -0.00515 -0.00712
D28 3.14073 -0.00005 -0.00014 -0.00297 -0.00311 3.13762
D29 3.14109 -0.00017 0.00008 -0.00910 -0.00900 3.13209
D30 0.00060 -0.00009 0.00006 -0.00707 -0.00696 -0.00636
D31 -3.13489 0.00005 0.00070 0.00407 0.00509 -3.12980
D32 0.00444 -0.00041 0.00099 -0.02473 -0.02379 -0.01935
D33 -0.00002 -0.00004 -0.00038 0.00410 0.00394 0.00392
D34 3.13931 -0.00049 -0.00008 -0.02470 -0.02494 3.11437
D35 -0.00390 -0.00021 -0.00043 -0.00941 -0.00992 -0.01381
D36 3.13455 -0.00043 -0.00133 -0.01860 -0.01999 3.11455
D37 -3.13812 -0.00011 0.00074 -0.00939 -0.00862 3.13644
D38 0.00033 -0.00033 -0.00017 -0.01858 -0.01870 -0.01837
D39 3.13528 -0.00005 -0.00073 -0.00248 -0.00337 3.13191
D40 -0.00876 -0.00057 -0.00127 -0.02608 -0.02687 -0.03563
D41 -0.00410 0.00040 -0.00100 0.02568 0.02481 0.02071
D42 3.13505 -0.00013 -0.00155 0.00208 0.00131 3.13636
D43 0.00213 -0.00026 0.00062 -0.01633 -0.01553 -0.01340
D44 -3.14133 -0.00038 -0.00009 -0.01785 -0.01799 3.12387
D45 -3.13681 0.00032 0.00120 0.00927 0.01115 -3.12567
D46 0.00291 0.00020 0.00049 0.00775 0.00869 0.01160
D47 0.00010 -0.00007 -0.00025 -0.00411 -0.00431 -0.00421
D48 -3.14125 0.00006 0.00014 0.00152 0.00172 -3.13953
D49 3.14057 -0.00015 -0.00023 -0.00617 -0.00639 3.13419
D50 -0.00078 -0.00002 0.00016 -0.00054 -0.00035 -0.00113
D51 -0.00020 0.00014 0.00030 0.00654 0.00688 0.00668
D52 -3.13895 0.00015 0.00050 0.00848 0.00899 -3.12996
D53 3.14116 0.00002 -0.00009 0.00113 0.00110 -3.14092
D54 0.00241 0.00003 0.00011 0.00306 0.00321 0.00562
D55 0.00204 0.00001 0.00006 0.00025 0.00034 0.00238
D56 -3.13641 0.00023 0.00096 0.00939 0.01032 -3.12609
D57 3.14071 0.00000 -0.00016 -0.00173 -0.00184 3.13887
D58 0.00226 0.00022 0.00074 0.00741 0.00814 0.01040
Item Value Threshold Converged?
Maximum Force 0.022357 0.000450 NO
RMS Force 0.003830 0.000300 NO
Maximum Displacement 0.102024 0.001800 NO
RMS Displacement 0.027353 0.001200 NO
Predicted change in Energy=-3.145537D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.035018 -4.842849 2.144211
2 6 0 7.247349 -4.653084 3.638763
3 8 0 6.917417 -6.194503 1.811460
4 6 0 4.344663 -2.691626 0.949464
5 6 0 5.674618 -2.897549 1.292946
6 7 0 5.818880 -4.199909 1.688416
7 6 0 4.586788 -4.801877 1.618858
8 6 0 3.659426 -3.932911 1.165852
9 1 0 7.851783 -4.394640 1.600770
10 1 0 8.168770 -5.135185 3.947890
11 1 0 7.322445 -3.600960 3.880919
12 1 0 4.485773 -5.831635 1.884626
13 1 0 2.622218 -4.131344 0.997714
14 1 0 6.423365 -5.086832 4.191485
15 1 0 7.693738 -6.662926 2.073606
16 6 0 3.936138 -1.432613 0.497200
17 6 0 4.838981 -0.425714 0.406758
18 6 0 6.173065 -0.639807 0.768067
19 6 0 6.598065 -1.850892 1.207288
20 9 0 7.865264 -2.026818 1.561612
21 9 0 2.673302 -1.240288 0.167130
22 9 0 4.503036 0.780958 -0.011981
23 9 0 7.007901 0.377004 0.673948
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.521440 0.000000
3 O 1.396969 2.413268 0.000000
4 C 3.645983 4.416472 4.430829 0.000000
5 C 2.521811 3.325393 3.561363 1.388944 0.000000
6 N 1.449177 2.459622 2.280423 2.234790 1.368703
7 C 2.504298 3.343762 2.721826 2.227076 2.217218
8 C 3.630399 4.416688 4.018223 1.434281 2.269169
9 H 1.078575 2.141390 2.038856 3.952764 2.660091
10 H 2.150374 1.084895 2.693023 5.439240 4.275106
11 H 2.154311 1.082240 3.342630 4.276388 3.147653
12 H 2.746586 3.477396 2.459658 3.279344 3.220605
13 H 4.614488 5.351559 4.833998 2.245425 3.305534
14 H 2.150577 1.082862 2.671244 4.535274 3.708788
15 H 1.936900 2.586203 0.943831 5.315188 4.343310
16 C 4.893405 5.586141 5.769827 1.398768 2.408644
17 C 5.229953 5.840954 6.290628 2.381856 2.755647
18 C 4.505807 5.049889 5.700647 2.754255 2.370938
19 C 3.165526 3.766419 4.397040 2.418910 1.398421
20 F 2.993119 3.404945 4.281406 3.634739 2.372611
21 F 5.992651 6.679918 6.727598 2.347738 3.608583
22 F 6.533552 7.098450 7.603369 3.606702 4.075151
23 F 5.423032 5.843736 6.669844 4.072498 3.589360
6 7 8 9 10
6 N 0.000000
7 C 1.373046 0.000000
8 C 2.237768 1.349191 0.000000
9 H 2.044088 3.290344 4.240071 0.000000
10 H 3.391452 4.285567 5.433174 2.481504 0.000000
11 H 2.725163 3.747391 4.571596 2.471681 1.753454
12 H 2.116176 1.068288 2.191949 3.670906 4.278617
13 H 3.271149 2.166787 1.069320 5.270801 6.362034
14 H 2.723488 3.173740 4.257388 3.038308 1.762985
15 H 3.119282 3.650129 4.955066 2.322429 2.464262
16 C 3.552695 3.610180 2.602913 5.032270 6.597839
17 C 4.104558 4.547921 3.777301 5.123964 6.768030
18 C 3.694160 4.534638 4.161868 4.196458 5.856837
19 C 2.521209 3.594848 3.601683 2.863091 4.556818
20 F 2.987657 4.295653 4.634532 2.368184 3.930444
21 F 4.579119 4.295795 3.036462 6.230724 7.724282
22 F 5.425112 5.816760 4.931483 6.371961 8.007430
23 F 4.836430 5.794433 5.479929 4.933530 6.515408
11 12 13 14 15
11 H 0.000000
12 H 4.124052 0.000000
13 H 5.539522 2.674031 0.000000
14 H 1.764260 3.103320 5.055873 0.000000
15 H 3.574896 3.319307 5.769469 2.929733 0.000000
16 C 5.255317 4.645261 3.043033 5.760847 6.630294
17 C 5.321614 5.615410 4.358321 6.209707 7.059096
18 C 4.447398 5.572140 4.985186 5.617693 6.347823
19 C 3.276547 4.557069 4.588217 4.405367 5.010657
20 F 2.855129 5.099209 5.677723 4.284740 4.667447
21 F 6.401525 5.226405 3.008435 6.712250 7.631804
22 F 6.504225 6.879230 5.356087 7.469120 8.363114
23 F 5.119355 6.809851 6.297956 6.524436 7.210412
16 17 18 19 20
16 C 0.000000
17 C 1.355415 0.000000
18 C 2.388671 1.398628 0.000000
19 C 2.786582 2.401324 1.356565 0.000000
20 F 4.113889 3.613254 2.327456 1.327512 0.000000
21 F 1.319352 2.326181 3.601394 4.105914 5.433201
22 F 2.341054 1.320704 2.327240 3.578044 4.654501
23 F 3.569549 2.328082 1.318983 2.327217 2.702106
21 22 23
21 F 0.000000
22 F 2.732296 0.000000
23 F 4.654165 2.628313 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.786863 -0.444389 -0.181183
2 6 0 -3.227788 -0.916799 1.196203
3 8 0 -3.801232 0.265993 -0.827661
4 6 0 0.435838 1.249210 0.016595
5 6 0 -0.324753 0.090635 -0.074899
6 7 0 -1.646168 0.446107 -0.104068
7 6 0 -1.718369 1.813774 -0.006447
8 6 0 -0.482195 2.350399 0.058545
9 1 0 -2.486334 -1.291396 -0.777492
10 1 0 -4.074785 -1.588662 1.105676
11 1 0 -2.426520 -1.452669 1.688197
12 1 0 -2.672176 2.294818 -0.015858
13 1 0 -0.236260 3.389004 0.123821
14 1 0 -3.516573 -0.070536 1.806966
15 1 0 -4.569491 -0.274541 -0.919402
16 6 0 1.831145 1.157266 0.051467
17 6 0 2.425645 -0.059892 0.004085
18 6 0 1.650186 -1.221220 -0.074258
19 6 0 0.295444 -1.162173 -0.112437
20 9 0 -0.421283 -2.278141 -0.169054
21 9 0 2.551964 2.259230 0.133840
22 9 0 3.738494 -0.200057 0.036377
23 9 0 2.278096 -2.380764 -0.104292
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9068256 0.3978855 0.2888363
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1153.8094987250 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.67D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999998 -0.001424 -0.001103 -0.000962 Ang= -0.23 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.763674097 A.U. after 13 cycles
NFock= 13 Conv=0.92D-08 -V/T= 2.0014
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.003711159 -0.000690643 0.002764824
2 6 -0.000039338 -0.000093614 -0.000390780
3 8 -0.006562971 0.003786908 -0.002721666
4 6 -0.007548802 0.003138511 -0.002370528
5 6 0.008739127 0.001511775 0.000292111
6 7 -0.000132041 -0.003459300 0.000184988
7 6 -0.002584720 -0.000050681 -0.001738154
8 6 -0.000289379 -0.000741830 0.001108106
9 1 0.000955654 0.000109130 -0.001105277
10 1 0.000955907 -0.000453496 0.000897574
11 1 0.000088435 0.000635602 0.000298253
12 1 0.000007868 0.000419852 -0.000516596
13 1 0.000113576 0.000036462 0.000083881
14 1 -0.000500240 -0.000363665 0.000406844
15 1 0.003557598 -0.000644965 0.001889764
16 6 -0.001512272 -0.008249380 0.002180571
17 6 0.002126431 0.003153688 -0.000356348
18 6 -0.000291655 0.003734019 -0.001142199
19 6 -0.001186206 -0.006406674 0.001608320
20 9 0.002987276 0.000957526 0.000293775
21 9 -0.002512097 0.002246773 -0.001210956
22 9 -0.002861528 0.001192957 -0.000990624
23 9 0.002778218 0.000231047 0.000534116
-------------------------------------------------------------------
Cartesian Forces: Max 0.008739127 RMS 0.002624718
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.008009236 RMS 0.001572568
Search for a local minimum.
Step number 3 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3
DE= -2.98D-03 DEPred=-3.15D-03 R= 9.48D-01
TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5282D-01
Trust test= 9.48D-01 RLast= 1.84D-01 DXMaxT set to 5.53D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00280 0.01252 0.01328 0.01417 0.01445
Eigenvalues --- 0.01609 0.01790 0.01814 0.01927 0.01995
Eigenvalues --- 0.02102 0.02158 0.02178 0.02431 0.02489
Eigenvalues --- 0.02521 0.05168 0.05391 0.05576 0.05641
Eigenvalues --- 0.08370 0.15597 0.15999 0.16000 0.16000
Eigenvalues --- 0.16034 0.16365 0.18196 0.20416 0.23125
Eigenvalues --- 0.23788 0.24940 0.24991 0.24998 0.24999
Eigenvalues --- 0.24999 0.25000 0.25559 0.25983 0.29210
Eigenvalues --- 0.31634 0.33619 0.33817 0.33829 0.33909
Eigenvalues --- 0.34671 0.36439 0.37255 0.38441 0.38588
Eigenvalues --- 0.40081 0.41306 0.42295 0.42604 0.48716
Eigenvalues --- 0.52183 0.54756 0.55108 0.56848 0.57175
Eigenvalues --- 0.57280 0.57756 0.63465
RFO step: Lambda=-1.00100481D-03 EMin= 2.79992801D-03
Quartic linear search produced a step of -0.00771.
Iteration 1 RMS(Cart)= 0.01847151 RMS(Int)= 0.00014576
Iteration 2 RMS(Cart)= 0.00020952 RMS(Int)= 0.00003404
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003404
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87510 0.00123 0.00018 0.00057 0.00076 2.87586
R2 2.63989 -0.00259 0.00007 -0.00828 -0.00822 2.63167
R3 2.73855 0.00145 -0.00015 0.00664 0.00649 2.74504
R4 2.03821 0.00133 0.00006 0.00220 0.00226 2.04048
R5 2.05016 0.00127 0.00005 0.00240 0.00245 2.05261
R6 2.04514 0.00069 0.00005 0.00067 0.00072 2.04586
R7 2.04631 0.00073 0.00003 0.00108 0.00112 2.04743
R8 1.78358 0.00377 0.00012 0.00407 0.00419 1.78777
R9 2.62472 0.00801 -0.00040 0.02282 0.02242 2.64715
R10 2.71040 -0.00001 0.00002 -0.00092 -0.00088 2.70952
R11 2.64329 -0.00216 0.00027 -0.01140 -0.01113 2.63216
R12 2.58647 0.00160 0.00016 0.00024 0.00039 2.58686
R13 2.64263 -0.00066 0.00032 -0.00912 -0.00880 2.63383
R14 2.59468 0.00280 0.00017 0.00146 0.00161 2.59629
R15 2.54960 -0.00055 -0.00003 -0.00085 -0.00088 2.54873
R16 2.01877 -0.00053 -0.00002 -0.00070 -0.00072 2.01805
R17 2.02072 -0.00013 -0.00001 0.00005 0.00004 2.02077
R18 2.56136 0.00515 -0.00020 0.01263 0.01243 2.57380
R19 2.49321 0.00303 0.00005 0.00382 0.00386 2.49708
R20 2.64302 0.00448 0.00046 0.00221 0.00268 2.64570
R21 2.49577 0.00213 0.00008 0.00178 0.00186 2.49763
R22 2.56354 0.00523 -0.00019 0.01284 0.01265 2.57619
R23 2.49252 0.00190 0.00006 0.00165 0.00171 2.49422
R24 2.50863 0.00280 0.00001 0.00421 0.00422 2.51286
A1 1.94595 0.00107 -0.00007 0.00403 0.00394 1.94989
A2 1.95060 0.00164 0.00008 0.00498 0.00503 1.95563
A3 1.91498 -0.00036 -0.00006 0.00906 0.00895 1.92394
A4 1.85845 -0.00312 -0.00016 -0.02277 -0.02293 1.83553
A5 1.92390 0.00033 0.00002 0.00150 0.00145 1.92534
A6 1.86780 0.00037 0.00019 0.00235 0.00247 1.87027
A7 1.92091 0.00078 0.00009 0.00383 0.00391 1.92482
A8 1.92916 0.00010 -0.00003 0.00154 0.00151 1.93067
A9 1.92330 -0.00014 -0.00010 0.00075 0.00065 1.92395
A10 1.88527 -0.00036 0.00005 -0.00271 -0.00266 1.88261
A11 1.89952 -0.00035 0.00001 -0.00264 -0.00264 1.89688
A12 1.90498 -0.00005 -0.00001 -0.00093 -0.00094 1.90404
A13 1.92282 -0.00271 -0.00030 -0.01130 -0.01160 1.91122
A14 1.86695 -0.00016 0.00011 -0.00129 -0.00122 1.86574
A15 2.08640 0.00042 0.00013 -0.00157 -0.00144 2.08497
A16 2.32983 -0.00026 -0.00024 0.00286 0.00265 2.33248
A17 1.88962 -0.00151 0.00010 -0.00487 -0.00487 1.88475
A18 2.10156 0.00041 0.00001 0.00078 0.00078 2.10234
A19 2.29198 0.00110 -0.00011 0.00400 0.00391 2.29589
A20 2.21615 -0.00020 0.00007 -0.00244 -0.00230 2.21385
A21 2.18275 0.00061 0.00010 0.00051 0.00067 2.18342
A22 1.88383 -0.00041 -0.00018 0.00179 0.00149 1.88533
A23 1.92989 0.00167 0.00004 0.00442 0.00432 1.93421
A24 2.08846 -0.00071 0.00022 -0.00691 -0.00666 2.08180
A25 2.26448 -0.00094 -0.00026 0.00284 0.00261 2.26708
A26 1.85425 0.00042 -0.00007 0.00060 0.00045 1.85470
A27 2.21466 -0.00021 -0.00002 0.00059 0.00059 2.21524
A28 2.21427 -0.00022 0.00008 -0.00125 -0.00116 2.21312
A29 2.08942 0.00004 -0.00007 0.00207 0.00199 2.09141
A30 2.08478 0.00235 0.00003 0.00821 0.00825 2.09303
A31 2.10899 -0.00239 0.00004 -0.01029 -0.01024 2.09875
A32 2.09950 -0.00009 -0.00002 -0.00033 -0.00034 2.09915
A33 2.12993 -0.00302 -0.00002 -0.01073 -0.01075 2.11918
A34 2.05374 0.00311 0.00004 0.01106 0.01110 2.06484
A35 2.11663 -0.00050 -0.00000 -0.00171 -0.00171 2.11493
A36 2.05702 0.00288 0.00001 0.01058 0.01060 2.06762
A37 2.10952 -0.00238 -0.00001 -0.00888 -0.00889 2.10063
A38 2.07275 -0.00027 -0.00004 0.00073 0.00068 2.07343
A39 2.11158 0.00193 -0.00001 0.00711 0.00710 2.11868
A40 2.09877 -0.00166 0.00005 -0.00782 -0.00776 2.09101
D1 1.07437 0.00097 -0.00002 0.01187 0.01187 1.08624
D2 -3.12776 0.00108 0.00008 0.01191 0.01201 -3.11576
D3 -1.02064 0.00099 -0.00002 0.01224 0.01224 -1.00840
D4 -3.13107 -0.00117 -0.00021 -0.01096 -0.01120 3.14092
D5 -1.05002 -0.00106 -0.00011 -0.01092 -0.01106 -1.06108
D6 1.05710 -0.00115 -0.00021 -0.01059 -0.01083 1.04627
D7 -1.06209 0.00007 0.00004 0.00096 0.00101 -1.06108
D8 1.01896 0.00019 0.00014 0.00100 0.00115 1.02011
D9 3.12608 0.00010 0.00005 0.00133 0.00138 3.12746
D10 -1.02675 0.00023 -0.00011 0.00826 0.00817 -1.01858
D11 3.12463 -0.00039 -0.00007 0.01456 0.01449 3.13912
D12 1.10457 0.00073 -0.00022 0.02359 0.02336 1.12793
D13 1.51263 0.00012 0.00033 -0.00197 -0.00165 1.51098
D14 -1.59277 0.00008 0.00007 0.00358 0.00365 -1.58912
D15 -2.64170 0.00037 0.00019 -0.00895 -0.00876 -2.65047
D16 0.53609 0.00034 -0.00007 -0.00340 -0.00347 0.53262
D17 -0.58423 -0.00063 0.00023 -0.01750 -0.01727 -0.60150
D18 2.59356 -0.00066 -0.00003 -0.01195 -0.01197 2.58159
D19 0.01120 -0.00025 -0.00011 -0.01193 -0.01201 -0.00081
D20 -3.12354 -0.00001 -0.00012 0.00078 0.00062 -3.12291
D21 -3.13220 -0.00026 -0.00009 -0.01082 -0.01086 3.14013
D22 0.01625 -0.00002 -0.00010 0.00189 0.00177 0.01802
D23 0.00126 -0.00016 -0.00000 -0.00621 -0.00618 -0.00493
D24 -3.13601 0.00005 -0.00002 0.00573 0.00571 -3.13030
D25 -3.13817 -0.00015 -0.00003 -0.00754 -0.00756 3.13746
D26 0.00775 0.00005 -0.00005 0.00440 0.00433 0.01208
D27 -0.00712 0.00005 0.00004 -0.00044 -0.00038 -0.00751
D28 3.13762 0.00001 0.00002 -0.00108 -0.00105 3.13657
D29 3.13209 0.00004 0.00007 0.00102 0.00113 3.13322
D30 -0.00636 -0.00000 0.00005 0.00038 0.00046 -0.00589
D31 -3.12980 0.00054 -0.00004 0.03023 0.03010 -3.09970
D32 -0.01935 0.00059 0.00018 0.02544 0.02554 0.00619
D33 0.00392 0.00026 -0.00003 0.01561 0.01552 0.01944
D34 3.11437 0.00031 0.00019 0.01083 0.01097 3.12534
D35 -0.01381 -0.00003 0.00008 -0.00299 -0.00289 -0.01670
D36 3.11455 0.00000 0.00015 -0.00134 -0.00116 3.11339
D37 3.13644 0.00029 0.00007 0.01312 0.01321 -3.13353
D38 -0.01837 0.00032 0.00014 0.01478 0.01493 -0.00344
D39 3.13191 -0.00064 0.00003 -0.03489 -0.03493 3.09698
D40 -0.03563 -0.00030 0.00021 -0.02214 -0.02201 -0.05764
D41 0.02071 -0.00067 -0.00019 -0.03015 -0.03040 -0.00969
D42 3.13636 -0.00033 -0.00001 -0.01740 -0.01749 3.11887
D43 -0.01340 0.00051 0.00012 0.02225 0.02237 0.00897
D44 3.12387 0.00030 0.00014 0.01033 0.01050 3.13437
D45 -3.12567 0.00011 -0.00009 0.00803 0.00786 -3.11781
D46 0.01160 -0.00009 -0.00007 -0.00389 -0.00401 0.00759
D47 -0.00421 -0.00000 0.00003 0.00018 0.00022 -0.00399
D48 -3.13953 -0.00005 -0.00001 -0.00083 -0.00084 -3.14037
D49 3.13419 0.00005 0.00005 0.00086 0.00092 3.13511
D50 -0.00113 0.00000 0.00000 -0.00015 -0.00014 -0.00127
D51 0.00668 -0.00006 -0.00005 -0.00133 -0.00139 0.00529
D52 -3.12996 -0.00002 -0.00007 -0.00074 -0.00081 -3.13077
D53 -3.14092 -0.00003 -0.00001 -0.00043 -0.00044 -3.14136
D54 0.00562 0.00001 -0.00002 0.00015 0.00014 0.00577
D55 0.00238 0.00008 -0.00000 0.00273 0.00273 0.00511
D56 -3.12609 0.00002 -0.00008 0.00098 0.00092 -3.12517
D57 3.13887 0.00006 0.00001 0.00218 0.00219 3.14106
D58 0.01040 -0.00000 -0.00006 0.00043 0.00038 0.01078
Item Value Threshold Converged?
Maximum Force 0.008009 0.000450 NO
RMS Force 0.001573 0.000300 NO
Maximum Displacement 0.073761 0.001800 NO
RMS Displacement 0.018514 0.001200 NO
Predicted change in Energy=-5.065917D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.043775 -4.840778 2.150842
2 6 0 7.241121 -4.650752 3.647819
3 8 0 6.903674 -6.185277 1.816045
4 6 0 4.341645 -2.691415 0.949733
5 6 0 5.687528 -2.900073 1.277341
6 7 0 5.828726 -4.202143 1.675573
7 6 0 4.598094 -4.807482 1.593740
8 6 0 3.662208 -3.935258 1.166647
9 1 0 7.867461 -4.402915 1.607034
10 1 0 8.155548 -5.139114 3.972075
11 1 0 7.322013 -3.598954 3.891223
12 1 0 4.506785 -5.841240 1.845594
13 1 0 2.624308 -4.136776 1.006489
14 1 0 6.407653 -5.077571 4.192819
15 1 0 7.670016 -6.662667 2.098573
16 6 0 3.929952 -1.434706 0.512355
17 6 0 4.834545 -0.421090 0.415795
18 6 0 6.174773 -0.636126 0.758827
19 6 0 6.606331 -1.855814 1.188479
20 9 0 7.881627 -2.024794 1.525067
21 9 0 2.663672 -1.229275 0.195459
22 9 0 4.478085 0.783788 0.005841
23 9 0 7.018460 0.374433 0.663628
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.521840 0.000000
3 O 1.392621 2.413304 0.000000
4 C 3.655671 4.418782 4.418321 0.000000
5 C 2.523637 3.331321 3.544260 1.400809 0.000000
6 N 1.452611 2.466954 2.260103 2.240659 1.368909
7 C 2.508551 3.351030 2.695076 2.226713 2.219275
8 C 3.636427 4.413249 3.998925 1.433817 2.277231
9 H 1.079773 2.149077 2.037004 3.973997 2.668209
10 H 2.154515 1.086193 2.703722 5.447168 4.285559
11 H 2.156031 1.082621 3.342220 4.284691 3.161068
12 H 2.744161 3.484519 2.421634 3.278908 3.219865
13 H 4.619183 5.343760 4.812974 2.245336 3.314530
14 H 2.151835 1.083453 2.668727 4.525454 3.709459
15 H 1.927223 2.575251 0.946047 5.307423 4.331489
16 C 4.897128 5.580137 5.754177 1.392878 2.412795
17 C 5.236862 5.841886 6.282344 2.383781 2.759565
18 C 4.513532 5.059704 5.695795 2.760619 2.373125
19 C 3.166624 3.776638 4.384803 2.425702 1.393762
20 F 3.003891 3.436857 4.283770 3.647858 2.375196
21 F 6.004313 6.676701 6.720556 2.349973 3.620185
22 F 6.543664 7.101591 7.597906 3.603690 4.080478
23 F 5.423179 5.848715 6.661158 4.080027 3.587536
6 7 8 9 10
6 N 0.000000
7 C 1.373896 0.000000
8 C 2.241436 1.348727 0.000000
9 H 2.049743 3.294330 4.254033 0.000000
10 H 3.400873 4.292079 5.432292 2.493673 0.000000
11 H 2.739132 3.762805 4.574995 2.482214 1.753114
12 H 2.112600 1.067906 2.192498 3.663309 4.281165
13 H 3.274179 2.165766 1.069344 5.284140 6.355628
14 H 2.727280 3.178469 4.242648 3.045076 1.762854
15 H 3.102170 3.623986 4.936575 2.321008 2.463122
16 C 3.552060 3.604362 2.598567 5.050996 6.599088
17 C 4.107529 4.547955 3.779885 5.145149 6.777605
18 C 3.698195 4.536872 4.166963 4.215844 5.875826
19 C 2.519363 3.592993 3.604501 2.872866 4.574772
20 F 2.996315 4.304610 4.645626 2.379575 3.970122
21 F 4.587619 4.301249 3.043456 6.256512 7.727248
22 F 5.428788 5.813616 4.927730 6.399498 8.020942
23 F 4.835757 5.794439 5.485517 4.943063 6.529777
11 12 13 14 15
11 H 0.000000
12 H 4.139801 0.000000
13 H 5.538897 2.674513 0.000000
14 H 1.764461 3.115438 5.035027 0.000000
15 H 3.566657 3.277922 5.747343 2.914097 0.000000
16 C 5.254217 4.639807 3.041391 5.740669 6.620857
17 C 5.325872 5.615138 4.363529 6.198661 7.058960
18 C 4.461660 5.572833 4.992163 5.618983 6.352155
19 C 3.294778 4.552309 4.592648 4.409677 5.006549
20 F 2.896522 5.104661 5.689359 4.313810 4.677987
21 F 6.401108 5.233568 3.018755 6.693703 7.629356
22 F 6.510956 6.875792 5.352544 7.457181 8.367655
23 F 5.128091 6.807360 6.306911 6.523237 7.211406
16 17 18 19 20
16 C 0.000000
17 C 1.361994 0.000000
18 C 2.395350 1.400044 0.000000
19 C 2.792397 2.407218 1.363262 0.000000
20 F 4.121835 3.617604 2.329994 1.329747 0.000000
21 F 1.321397 2.326886 3.605141 4.113781 5.443139
22 F 2.340666 1.321687 2.337070 3.591039 4.666935
23 F 3.582561 2.337469 1.319886 2.327943 2.691361
21 22 23
21 F 0.000000
22 F 2.716702 0.000000
23 F 4.664250 2.655891 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.792652 -0.452337 -0.166893
2 6 0 -3.226477 -0.902872 1.220483
3 8 0 -3.793078 0.272496 -0.809667
4 6 0 0.436534 1.252032 0.010366
5 6 0 -0.327448 0.082366 -0.092009
6 7 0 -1.648302 0.441008 -0.117133
7 6 0 -1.718289 1.810973 -0.040397
8 6 0 -0.484948 2.349960 0.045801
9 1 0 -2.505317 -1.305139 -0.763614
10 1 0 -4.082570 -1.567660 1.149959
11 1 0 -2.427332 -1.441625 1.713618
12 1 0 -2.673637 2.287430 -0.067235
13 1 0 -0.243312 3.389608 0.110926
14 1 0 -3.501250 -0.045964 1.823872
15 1 0 -4.573510 -0.257911 -0.877479
16 6 0 1.825660 1.161047 0.056828
17 6 0 2.426481 -0.060417 0.011363
18 6 0 1.653457 -1.224353 -0.077014
19 6 0 0.292331 -1.165559 -0.125616
20 9 0 -0.415897 -2.289138 -0.190507
21 9 0 2.555441 2.258893 0.147626
22 9 0 3.741725 -0.183353 0.054696
23 9 0 2.272261 -2.389824 -0.106288
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9032365 0.3977693 0.2886405
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.8390167184 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.68D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 1.000000 0.000683 -0.000002 0.000039 Ang= 0.08 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.764101999 A.U. after 12 cycles
NFock= 12 Conv=0.54D-08 -V/T= 2.0014
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001952716 0.000795816 -0.000797990
2 6 0.000235809 0.000282631 0.000029036
3 8 0.000493024 -0.001783801 -0.000466083
4 6 0.000727694 0.000757127 -0.000093766
5 6 -0.000938740 0.001306990 0.001369272
6 7 0.001951608 -0.000161769 -0.001543741
7 6 -0.001920805 0.000018420 0.001951407
8 6 0.000809200 -0.001347249 -0.000474032
9 1 0.000502946 0.000337051 0.000034771
10 1 0.000357815 -0.000196868 0.000037444
11 1 -0.000003839 0.000516854 0.000043131
12 1 -0.000770315 0.000431017 -0.000201828
13 1 0.000204579 0.000051604 -0.000260320
14 1 -0.000329907 -0.000140657 -0.000110670
15 1 0.001034319 -0.001175596 0.000665406
16 6 0.000106706 -0.001758119 0.000357573
17 6 0.002479785 0.000157278 0.000604412
18 6 -0.001995412 0.000901417 -0.000631973
19 6 -0.000754888 -0.000807966 0.000196433
20 9 0.000722009 0.000302015 -0.000001528
21 9 -0.000835291 0.000977780 -0.000396948
22 9 -0.001072785 0.000477619 -0.000416214
23 9 0.000949204 0.000058407 0.000106210
-------------------------------------------------------------------
Cartesian Forces: Max 0.002479785 RMS 0.000906794
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002655561 RMS 0.000634667
Search for a local minimum.
Step number 4 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3 4
DE= -4.28D-04 DEPred=-5.07D-04 R= 8.45D-01
TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 9.2972D-01 3.2086D-01
Trust test= 8.45D-01 RLast= 1.07D-01 DXMaxT set to 5.53D-01
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00280 0.01229 0.01298 0.01406 0.01419
Eigenvalues --- 0.01608 0.01808 0.01876 0.01932 0.02002
Eigenvalues --- 0.02130 0.02170 0.02322 0.02432 0.02491
Eigenvalues --- 0.02543 0.05061 0.05560 0.05612 0.05817
Eigenvalues --- 0.08701 0.15695 0.16000 0.16000 0.16013
Eigenvalues --- 0.16106 0.16398 0.18033 0.18960 0.21920
Eigenvalues --- 0.24412 0.24952 0.24992 0.24998 0.24999
Eigenvalues --- 0.25000 0.25154 0.25371 0.26029 0.29300
Eigenvalues --- 0.31503 0.33811 0.33834 0.33897 0.34315
Eigenvalues --- 0.34656 0.36456 0.37501 0.38442 0.38572
Eigenvalues --- 0.40215 0.41874 0.42505 0.44546 0.48855
Eigenvalues --- 0.51024 0.54376 0.55118 0.56867 0.57171
Eigenvalues --- 0.57281 0.57810 0.60043
RFO step: Lambda=-2.40686819D-04 EMin= 2.80001091D-03
Quartic linear search produced a step of -0.12565.
Iteration 1 RMS(Cart)= 0.01122496 RMS(Int)= 0.00005807
Iteration 2 RMS(Cart)= 0.00008676 RMS(Int)= 0.00002445
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002445
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87586 0.00009 -0.00009 0.00079 0.00069 2.87655
R2 2.63167 0.00266 0.00103 0.00170 0.00273 2.63441
R3 2.74504 0.00070 -0.00082 0.00375 0.00293 2.74797
R4 2.04048 0.00050 -0.00028 0.00162 0.00133 2.04181
R5 2.05261 0.00040 -0.00031 0.00157 0.00127 2.05387
R6 2.04586 0.00051 -0.00009 0.00112 0.00103 2.04689
R7 2.04743 0.00025 -0.00014 0.00055 0.00041 2.04784
R8 1.78777 0.00163 -0.00053 0.00316 0.00263 1.79040
R9 2.64715 -0.00046 -0.00282 0.00829 0.00547 2.65262
R10 2.70952 0.00045 0.00011 -0.00007 0.00003 2.70956
R11 2.63216 0.00009 0.00140 -0.00427 -0.00288 2.62928
R12 2.58686 0.00141 -0.00005 0.00217 0.00213 2.58899
R13 2.63383 0.00022 0.00111 -0.00378 -0.00267 2.63116
R14 2.59629 0.00168 -0.00020 0.00359 0.00339 2.59967
R15 2.54873 -0.00081 0.00011 -0.00106 -0.00095 2.54777
R16 2.01805 -0.00040 0.00009 -0.00093 -0.00084 2.01721
R17 2.02077 -0.00017 -0.00001 -0.00007 -0.00007 2.02070
R18 2.57380 0.00082 -0.00156 0.00551 0.00395 2.57774
R19 2.49708 0.00105 -0.00049 0.00241 0.00192 2.49900
R20 2.64570 -0.00104 -0.00034 -0.00353 -0.00386 2.64184
R21 2.49763 0.00085 -0.00023 0.00155 0.00132 2.49894
R22 2.57619 0.00087 -0.00159 0.00574 0.00416 2.58035
R23 2.49422 0.00064 -0.00021 0.00105 0.00084 2.49506
R24 2.51286 0.00065 -0.00053 0.00203 0.00150 2.51435
A1 1.94989 -0.00066 -0.00049 0.00093 0.00043 1.95032
A2 1.95563 -0.00136 -0.00063 -0.00095 -0.00159 1.95404
A3 1.92394 0.00015 -0.00113 -0.00212 -0.00324 1.92070
A4 1.83553 0.00218 0.00288 0.00424 0.00712 1.84265
A5 1.92534 -0.00024 -0.00018 -0.00106 -0.00124 1.92411
A6 1.87027 0.00003 -0.00031 -0.00087 -0.00118 1.86909
A7 1.92482 -0.00003 -0.00049 0.00219 0.00170 1.92653
A8 1.93067 -0.00003 -0.00019 0.00076 0.00057 1.93123
A9 1.92395 -0.00037 -0.00008 -0.00218 -0.00226 1.92169
A10 1.88261 0.00008 0.00033 -0.00050 -0.00017 1.88245
A11 1.89688 0.00020 0.00033 -0.00019 0.00014 1.89702
A12 1.90404 0.00016 0.00012 -0.00007 0.00004 1.90409
A13 1.91122 0.00062 0.00146 -0.00206 -0.00060 1.91062
A14 1.86574 -0.00003 0.00015 -0.00125 -0.00114 1.86460
A15 2.08497 0.00009 0.00018 -0.00065 -0.00046 2.08450
A16 2.33248 -0.00007 -0.00033 0.00191 0.00160 2.33408
A17 1.88475 0.00016 0.00061 -0.00023 0.00034 1.88509
A18 2.10234 -0.00039 -0.00010 -0.00163 -0.00173 2.10061
A19 2.29589 0.00024 -0.00049 0.00200 0.00153 2.29742
A20 2.21385 -0.00052 0.00029 -0.00314 -0.00291 2.21093
A21 2.18342 0.00107 -0.00008 0.00393 0.00378 2.18720
A22 1.88533 -0.00057 -0.00019 -0.00160 -0.00192 1.88341
A23 1.93421 -0.00022 -0.00054 0.00203 0.00137 1.93558
A24 2.08180 0.00092 0.00084 0.00067 0.00147 2.08327
A25 2.26708 -0.00071 -0.00033 -0.00294 -0.00330 2.26379
A26 1.85470 0.00066 -0.00006 0.00131 0.00119 1.85589
A27 2.21524 -0.00042 -0.00007 -0.00104 -0.00109 2.21415
A28 2.21312 -0.00023 0.00015 -0.00016 0.00001 2.21313
A29 2.09141 0.00022 -0.00025 0.00170 0.00144 2.09285
A30 2.09303 0.00094 -0.00104 0.00582 0.00479 2.09782
A31 2.09875 -0.00116 0.00129 -0.00752 -0.00623 2.09251
A32 2.09915 -0.00015 0.00004 -0.00060 -0.00056 2.09860
A33 2.11918 -0.00106 0.00135 -0.00683 -0.00548 2.11370
A34 2.06484 0.00121 -0.00139 0.00745 0.00605 2.07089
A35 2.11493 -0.00022 0.00021 -0.00083 -0.00061 2.11432
A36 2.06762 0.00099 -0.00133 0.00642 0.00508 2.07270
A37 2.10063 -0.00077 0.00112 -0.00557 -0.00446 2.09617
A38 2.07343 0.00044 -0.00009 0.00204 0.00195 2.07538
A39 2.11868 0.00031 -0.00089 0.00307 0.00218 2.12086
A40 2.09101 -0.00075 0.00097 -0.00506 -0.00409 2.08692
D1 1.08624 -0.00072 -0.00149 -0.00252 -0.00401 1.08222
D2 -3.11576 -0.00065 -0.00151 -0.00126 -0.00277 -3.11853
D3 -1.00840 -0.00071 -0.00154 -0.00229 -0.00383 -1.01223
D4 3.14092 0.00070 0.00141 0.00284 0.00424 -3.13803
D5 -1.06108 0.00077 0.00139 0.00410 0.00548 -1.05559
D6 1.04627 0.00071 0.00136 0.00307 0.00443 1.05070
D7 -1.06108 -0.00005 -0.00013 -0.00029 -0.00042 -1.06150
D8 1.02011 0.00002 -0.00014 0.00096 0.00082 1.02093
D9 3.12746 -0.00004 -0.00017 -0.00006 -0.00024 3.12723
D10 -1.01858 0.00013 -0.00103 0.01902 0.01800 -1.00058
D11 3.13912 0.00077 -0.00182 0.01696 0.01513 -3.12893
D12 1.12793 -0.00032 -0.00294 0.01620 0.01326 1.14120
D13 1.51098 -0.00052 0.00021 -0.02459 -0.02438 1.48660
D14 -1.58912 0.00002 -0.00046 0.00371 0.00326 -1.58586
D15 -2.65047 -0.00069 0.00110 -0.02127 -0.02017 -2.67064
D16 0.53262 -0.00016 0.00044 0.00703 0.00747 0.54009
D17 -0.60150 0.00011 0.00217 -0.02083 -0.01866 -0.62016
D18 2.58159 0.00065 0.00150 0.00748 0.00898 2.59057
D19 -0.00081 0.00019 0.00151 0.00570 0.00722 0.00641
D20 -3.12291 -0.00006 -0.00008 -0.00107 -0.00113 -3.12405
D21 3.14013 0.00023 0.00137 0.00523 0.00660 -3.13646
D22 0.01802 -0.00002 -0.00022 -0.00154 -0.00175 0.01627
D23 -0.00493 0.00031 0.00078 0.01009 0.01087 0.00594
D24 -3.13030 0.00007 -0.00072 0.00225 0.00151 -3.12879
D25 3.13746 0.00027 0.00095 0.01065 0.01161 -3.13411
D26 0.01208 0.00003 -0.00054 0.00281 0.00225 0.01434
D27 -0.00751 -0.00003 0.00005 0.00005 0.00010 -0.00741
D28 3.13657 0.00000 0.00013 0.00104 0.00118 3.13775
D29 3.13322 0.00002 -0.00014 -0.00057 -0.00072 3.13249
D30 -0.00589 0.00005 -0.00006 0.00043 0.00036 -0.00553
D31 -3.09970 -0.00020 -0.00378 0.00501 0.00118 -3.09852
D32 0.00619 -0.00063 -0.00321 -0.01922 -0.02239 -0.01620
D33 0.01944 0.00008 -0.00195 0.01275 0.01077 0.03021
D34 3.12534 -0.00035 -0.00138 -0.01148 -0.01280 3.11254
D35 -0.01670 0.00005 0.00036 0.00106 0.00141 -0.01529
D36 3.11339 0.00015 0.00015 0.00629 0.00645 3.11984
D37 -3.13353 -0.00027 -0.00166 -0.00751 -0.00919 3.14047
D38 -0.00344 -0.00016 -0.00188 -0.00227 -0.00415 -0.00759
D39 3.09698 0.00040 0.00439 0.00271 0.00708 3.10406
D40 -0.05764 -0.00016 0.00277 -0.01486 -0.01216 -0.06979
D41 -0.00969 0.00086 0.00382 0.02659 0.03042 0.02073
D42 3.11887 0.00030 0.00220 0.00901 0.01118 3.13005
D43 0.00897 -0.00072 -0.00281 -0.02245 -0.02529 -0.01632
D44 3.13437 -0.00048 -0.00132 -0.01463 -0.01595 3.11841
D45 -3.11781 -0.00010 -0.00099 -0.00251 -0.00356 -3.12136
D46 0.00759 0.00014 0.00050 0.00531 0.00578 0.01337
D47 -0.00399 0.00005 -0.00003 0.00186 0.00183 -0.00216
D48 -3.14037 -0.00004 0.00011 -0.00158 -0.00147 3.14135
D49 3.13511 0.00002 -0.00012 0.00089 0.00076 3.13587
D50 -0.00127 -0.00006 0.00002 -0.00256 -0.00253 -0.00380
D51 0.00529 -0.00002 0.00017 -0.00236 -0.00218 0.00311
D52 -3.13077 -0.00011 0.00010 -0.00578 -0.00568 -3.13645
D53 -3.14136 0.00005 0.00005 0.00094 0.00100 -3.14035
D54 0.00577 -0.00003 -0.00002 -0.00248 -0.00250 0.00327
D55 0.00511 -0.00003 -0.00034 0.00089 0.00055 0.00565
D56 -3.12517 -0.00014 -0.00011 -0.00432 -0.00443 -3.12960
D57 3.14106 0.00007 -0.00028 0.00441 0.00413 -3.13800
D58 0.01078 -0.00004 -0.00005 -0.00080 -0.00085 0.00993
Item Value Threshold Converged?
Maximum Force 0.002656 0.000450 NO
RMS Force 0.000635 0.000300 NO
Maximum Displacement 0.044339 0.001800 NO
RMS Displacement 0.011235 0.001200 NO
Predicted change in Energy=-1.299889D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.043846 -4.847962 2.143973
2 6 0 7.246744 -4.640933 3.638322
3 8 0 6.909145 -6.197916 1.823183
4 6 0 4.338926 -2.692622 0.946639
5 6 0 5.685972 -2.903142 1.280604
6 7 0 5.827321 -4.209979 1.666865
7 6 0 4.590043 -4.807489 1.598729
8 6 0 3.659529 -3.937653 1.156880
9 1 0 7.866665 -4.413488 1.594760
10 1 0 8.163295 -5.124217 3.966413
11 1 0 7.326065 -3.585926 3.870527
12 1 0 4.492495 -5.839590 1.853147
13 1 0 2.622647 -4.138753 0.989995
14 1 0 6.414819 -5.063641 4.189283
15 1 0 7.673483 -6.671324 2.122036
16 6 0 3.930550 -1.435369 0.512568
17 6 0 4.836178 -0.419188 0.423502
18 6 0 6.173355 -0.635451 0.769321
19 6 0 6.603059 -1.858791 1.197430
20 9 0 7.880012 -2.026229 1.531629
21 9 0 2.666082 -1.221432 0.189878
22 9 0 4.473952 0.784769 0.013648
23 9 0 7.023817 0.370325 0.677667
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522206 0.000000
3 O 1.394067 2.415139 0.000000
4 C 3.660013 4.415483 4.434123 0.000000
5 C 2.524193 3.318850 3.556132 1.403704 0.000000
6 N 1.454163 2.467211 2.268628 2.244196 1.370036
7 C 2.513976 3.353467 2.713282 2.227319 2.220090
8 C 3.640964 4.418175 4.014070 1.433835 2.278594
9 H 1.080478 2.147598 2.037941 3.978239 2.671191
10 H 2.156564 1.086863 2.705393 5.445869 4.275964
11 H 2.157168 1.083167 3.344836 4.274356 3.140669
12 H 2.752689 3.494212 2.443255 3.278529 3.221012
13 H 4.624029 5.352391 4.827879 2.244725 3.315893
14 H 2.150695 1.083670 2.670087 4.521704 3.695860
15 H 1.929137 2.569769 0.947439 5.322678 4.342511
16 C 4.898968 5.571636 5.768153 1.391356 2.413658
17 C 5.239071 5.828296 6.296824 2.385253 2.761667
18 C 4.515825 5.042542 5.709031 2.761978 2.375159
19 C 3.166288 3.756674 4.394685 2.425792 1.392349
20 F 3.006047 3.416996 4.293083 3.650423 2.376090
21 F 6.011242 6.675869 6.740672 2.352763 3.624578
22 F 6.547542 7.089774 7.613309 3.602909 4.083486
23 F 5.420422 5.824765 6.668369 4.081989 3.587332
6 7 8 9 10
6 N 0.000000
7 C 1.375688 0.000000
8 C 2.243561 1.348222 0.000000
9 H 2.050741 3.300228 4.256542 0.000000
10 H 3.403017 4.298182 5.439238 2.493563 0.000000
11 H 2.737116 3.760200 4.575050 2.481174 1.753991
12 H 2.114733 1.067462 2.189973 3.672268 4.295629
13 H 3.276150 2.165274 1.069306 5.285919 6.366237
14 H 2.726992 3.179055 4.249110 3.043370 1.763664
15 H 3.110260 3.640787 4.951394 2.326620 2.456660
16 C 3.553674 3.603592 2.598079 5.053052 6.591872
17 C 4.110768 4.549608 3.781791 5.148799 6.764556
18 C 3.701699 4.538800 4.168221 4.221637 5.859204
19 C 2.519964 3.592784 3.603842 2.877681 4.556819
20 F 3.000099 4.308574 4.648275 2.388132 3.950436
21 F 4.594163 4.306541 3.049571 6.261708 7.727437
22 F 5.432517 5.813718 4.926615 6.405646 8.009476
23 F 4.836248 5.794944 5.486962 4.943311 6.504171
11 12 13 14 15
11 H 0.000000
12 H 4.144628 0.000000
13 H 5.543034 2.670993 0.000000
14 H 1.765111 3.123293 5.046922 0.000000
15 H 3.563369 3.298904 5.762497 2.905579 0.000000
16 C 5.237395 4.637898 3.040860 5.731857 6.634392
17 C 5.301863 5.616294 4.365295 6.184186 7.072801
18 C 4.433004 5.575216 4.992930 5.600296 6.364902
19 C 3.263615 4.553153 4.591833 4.388357 5.016091
20 F 2.865302 5.110809 5.691750 4.293692 4.687018
21 F 6.391670 5.237330 3.025365 6.694089 7.649092
22 F 6.489456 6.875044 5.349921 7.443574 8.383055
23 F 5.092900 6.808259 6.308695 6.498485 7.217554
16 17 18 19 20
16 C 0.000000
17 C 1.364082 0.000000
18 C 2.394988 1.397999 0.000000
19 C 2.791170 2.406926 1.365462 0.000000
20 F 4.121390 3.616000 2.329819 1.330539 0.000000
21 F 1.322414 2.325402 3.602790 4.113536 5.443626
22 F 2.339492 1.322385 2.340093 3.594837 4.669820
23 F 3.585539 2.339593 1.320330 2.327263 2.684360
21 22 23
21 F 0.000000
22 F 2.706344 0.000000
23 F 4.664921 2.667302 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.795580 -0.446149 -0.172580
2 6 0 -3.213329 -0.912170 1.215015
3 8 0 -3.808222 0.276929 -0.801180
4 6 0 0.440125 1.254675 0.009384
5 6 0 -0.329245 0.084806 -0.089922
6 7 0 -1.649831 0.447985 -0.123859
7 6 0 -1.714301 1.818698 -0.026361
8 6 0 -0.479109 2.354557 0.043346
9 1 0 -2.510807 -1.294497 -0.778089
10 1 0 -4.067764 -1.580595 1.148537
11 1 0 -2.406383 -1.451455 1.695912
12 1 0 -2.666614 2.300579 -0.045487
13 1 0 -0.234143 3.393615 0.104717
14 1 0 -3.485329 -0.060728 1.827716
15 1 0 -4.590803 -0.254661 -0.852341
16 6 0 1.827416 1.158808 0.055246
17 6 0 2.426405 -0.065974 0.012357
18 6 0 1.651301 -1.226144 -0.074953
19 6 0 0.288148 -1.162747 -0.122695
20 9 0 -0.419489 -2.287384 -0.191794
21 9 0 2.567043 2.251414 0.144377
22 9 0 3.742803 -0.184514 0.054139
23 9 0 2.261360 -2.396598 -0.108669
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9026218 0.3975657 0.2883254
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.3450900899 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.67D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.000658 -0.000511 0.000725 Ang= -0.13 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.764203600 A.U. after 12 cycles
NFock= 12 Conv=0.36D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000951269 0.001142223 -0.000397843
2 6 0.000059454 -0.000001177 0.000338646
3 8 0.000241139 -0.000564735 -0.000027178
4 6 0.002471300 0.000057867 0.000208021
5 6 -0.002024358 0.000655738 -0.000471851
6 7 0.000595242 -0.000080599 0.000901066
7 6 0.000036585 -0.000725031 -0.001469997
8 6 0.000301441 -0.000657033 0.001397653
9 1 -0.000075783 0.000173013 -0.000089670
10 1 -0.000034779 -0.000013743 -0.000206685
11 1 -0.000027372 0.000033498 -0.000128661
12 1 -0.000408050 -0.000105396 -0.000091635
13 1 0.000094648 0.000065571 0.000163671
14 1 -0.000147929 -0.000064855 0.000072810
15 1 -0.000234406 -0.000161348 0.000190733
16 6 0.000079677 0.000099408 -0.000005500
17 6 0.000829534 -0.000241711 0.000129415
18 6 -0.000626765 -0.000000426 -0.000267991
19 6 -0.000091358 0.000220815 -0.000441280
20 9 -0.000032979 0.000078305 0.000035993
21 9 -0.000040384 0.000036941 -0.000042209
22 9 -0.000154774 -0.000019136 0.000035195
23 9 0.000141187 0.000071810 0.000167298
-------------------------------------------------------------------
Cartesian Forces: Max 0.002471300 RMS 0.000566890
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002163942 RMS 0.000327970
Search for a local minimum.
Step number 5 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
DE= -1.02D-04 DEPred=-1.30D-04 R= 7.82D-01
TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 9.2972D-01 2.3970D-01
Trust test= 7.82D-01 RLast= 7.99D-02 DXMaxT set to 5.53D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00280 0.01021 0.01275 0.01399 0.01418
Eigenvalues --- 0.01610 0.01807 0.01877 0.01929 0.02005
Eigenvalues --- 0.02130 0.02167 0.02424 0.02481 0.02521
Eigenvalues --- 0.03350 0.05082 0.05570 0.05605 0.06092
Eigenvalues --- 0.08644 0.15980 0.15999 0.16000 0.16039
Eigenvalues --- 0.16060 0.16424 0.17013 0.18530 0.22114
Eigenvalues --- 0.24298 0.24931 0.24981 0.24988 0.25000
Eigenvalues --- 0.25000 0.25032 0.25404 0.26439 0.29299
Eigenvalues --- 0.31085 0.33825 0.33836 0.33896 0.34076
Eigenvalues --- 0.34820 0.36576 0.37672 0.38462 0.38571
Eigenvalues --- 0.41130 0.41960 0.42199 0.43425 0.49626
Eigenvalues --- 0.52485 0.54445 0.55116 0.56885 0.57133
Eigenvalues --- 0.57280 0.58326 0.60318
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4
RFO step: Lambda=-7.53410751D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.00325 -0.00325
Iteration 1 RMS(Cart)= 0.00876041 RMS(Int)= 0.00003811
Iteration 2 RMS(Cart)= 0.00006065 RMS(Int)= 0.00000622
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87655 0.00005 0.00000 0.00040 0.00040 2.87695
R2 2.63441 0.00066 0.00001 0.00193 0.00194 2.63635
R3 2.74797 -0.00130 0.00001 -0.00183 -0.00182 2.74615
R4 2.04181 0.00006 0.00000 0.00043 0.00043 2.04224
R5 2.05387 -0.00009 0.00000 0.00009 0.00010 2.05397
R6 2.04689 0.00000 0.00000 0.00023 0.00023 2.04712
R7 2.04784 0.00018 0.00000 0.00045 0.00045 2.04829
R8 1.79040 -0.00005 0.00001 0.00049 0.00050 1.79090
R9 2.65262 -0.00216 0.00002 -0.00161 -0.00160 2.65102
R10 2.70956 0.00071 0.00000 0.00128 0.00128 2.71083
R11 2.62928 0.00012 -0.00001 -0.00051 -0.00052 2.62876
R12 2.58899 0.00043 0.00001 0.00125 0.00126 2.59025
R13 2.63116 0.00025 -0.00001 -0.00027 -0.00028 2.63088
R14 2.59967 0.00006 0.00001 0.00118 0.00119 2.60087
R15 2.54777 -0.00091 -0.00000 -0.00131 -0.00132 2.54645
R16 2.01721 0.00012 -0.00000 0.00004 0.00004 2.01725
R17 2.02070 -0.00013 -0.00000 -0.00025 -0.00025 2.02045
R18 2.57774 -0.00010 0.00001 0.00080 0.00082 2.57856
R19 2.49900 0.00005 0.00001 0.00051 0.00052 2.49952
R20 2.64184 -0.00083 -0.00001 -0.00297 -0.00298 2.63885
R21 2.49894 0.00001 0.00000 0.00033 0.00034 2.49928
R22 2.58035 -0.00025 0.00001 0.00067 0.00069 2.58104
R23 2.49506 0.00013 0.00000 0.00035 0.00035 2.49542
R24 2.51435 -0.00003 0.00000 0.00027 0.00028 2.51463
A1 1.95032 -0.00023 0.00000 -0.00099 -0.00099 1.94933
A2 1.95404 -0.00017 -0.00001 -0.00137 -0.00137 1.95267
A3 1.92070 0.00009 -0.00001 -0.00052 -0.00054 1.92016
A4 1.84265 0.00024 0.00002 0.00230 0.00232 1.84497
A5 1.92411 0.00013 -0.00000 0.00139 0.00138 1.92549
A6 1.86909 -0.00003 -0.00000 -0.00066 -0.00067 1.86843
A7 1.92653 -0.00025 0.00001 -0.00071 -0.00070 1.92582
A8 1.93123 -0.00015 0.00000 -0.00059 -0.00059 1.93064
A9 1.92169 0.00006 -0.00001 -0.00026 -0.00026 1.92143
A10 1.88245 0.00017 -0.00000 0.00050 0.00050 1.88294
A11 1.89702 0.00011 0.00000 0.00065 0.00065 1.89767
A12 1.90409 0.00007 0.00000 0.00046 0.00046 1.90455
A13 1.91062 0.00029 -0.00000 0.00103 0.00102 1.91165
A14 1.86460 0.00014 -0.00000 -0.00020 -0.00021 1.86439
A15 2.08450 0.00003 -0.00000 -0.00023 -0.00023 2.08427
A16 2.33408 -0.00017 0.00001 0.00042 0.00044 2.33452
A17 1.88509 -0.00009 0.00000 -0.00022 -0.00023 1.88486
A18 2.10061 0.00005 -0.00001 -0.00064 -0.00064 2.09997
A19 2.29742 0.00005 0.00000 0.00086 0.00087 2.29829
A20 2.21093 -0.00014 -0.00001 -0.00131 -0.00132 2.20962
A21 2.18720 -0.00019 0.00001 0.00037 0.00038 2.18759
A22 1.88341 0.00033 -0.00001 0.00065 0.00062 1.88403
A23 1.93558 -0.00068 0.00000 -0.00122 -0.00126 1.93432
A24 2.08327 0.00076 0.00000 0.00335 0.00335 2.08662
A25 2.26379 -0.00007 -0.00001 -0.00177 -0.00179 2.26199
A26 1.85589 0.00031 0.00000 0.00126 0.00124 1.85713
A27 2.21415 -0.00016 -0.00000 -0.00086 -0.00087 2.21328
A28 2.21313 -0.00015 0.00000 -0.00045 -0.00044 2.21268
A29 2.09285 0.00010 0.00000 0.00063 0.00064 2.09349
A30 2.09782 -0.00000 0.00002 0.00119 0.00121 2.09902
A31 2.09251 -0.00009 -0.00002 -0.00183 -0.00185 2.09067
A32 2.09860 -0.00009 -0.00000 -0.00017 -0.00017 2.09843
A33 2.11370 -0.00014 -0.00002 -0.00187 -0.00189 2.11180
A34 2.07089 0.00023 0.00002 0.00204 0.00205 2.07295
A35 2.11432 -0.00026 -0.00000 -0.00063 -0.00063 2.11369
A36 2.07270 0.00027 0.00002 0.00190 0.00191 2.07461
A37 2.09617 -0.00001 -0.00001 -0.00127 -0.00129 2.09488
A38 2.07538 0.00018 0.00001 0.00104 0.00104 2.07643
A39 2.12086 -0.00001 0.00001 0.00043 0.00044 2.12130
A40 2.08692 -0.00017 -0.00001 -0.00148 -0.00150 2.08543
D1 1.08222 0.00003 -0.00001 0.00080 0.00078 1.08301
D2 -3.11853 -0.00001 -0.00001 0.00058 0.00058 -3.11795
D3 -1.01223 0.00002 -0.00001 0.00060 0.00059 -1.01164
D4 -3.13803 0.00006 0.00001 0.00213 0.00215 -3.13588
D5 -1.05559 0.00002 0.00002 0.00192 0.00194 -1.05365
D6 1.05070 0.00005 0.00001 0.00194 0.00195 1.05266
D7 -1.06150 -0.00003 -0.00000 0.00008 0.00008 -1.06142
D8 1.02093 -0.00007 0.00000 -0.00013 -0.00013 1.02081
D9 3.12723 -0.00005 -0.00000 -0.00011 -0.00011 3.12712
D10 -1.00058 0.00009 0.00006 0.01376 0.01382 -0.98676
D11 -3.12893 0.00028 0.00005 0.01452 0.01457 -3.11436
D12 1.14120 0.00013 0.00004 0.01338 0.01343 1.15462
D13 1.48660 0.00003 -0.00008 -0.00980 -0.00988 1.47672
D14 -1.58586 -0.00004 0.00001 -0.00369 -0.00368 -1.58955
D15 -2.67064 -0.00020 -0.00007 -0.01031 -0.01038 -2.68102
D16 0.54009 -0.00027 0.00002 -0.00421 -0.00419 0.53590
D17 -0.62016 0.00005 -0.00006 -0.00791 -0.00797 -0.62812
D18 2.59057 -0.00002 0.00003 -0.00180 -0.00177 2.58879
D19 0.00641 0.00003 0.00002 0.00191 0.00193 0.00834
D20 -3.12405 0.00008 -0.00000 0.00177 0.00176 -3.12229
D21 -3.13646 -0.00005 0.00002 -0.00019 -0.00017 -3.13663
D22 0.01627 -0.00001 -0.00001 -0.00033 -0.00034 0.01593
D23 0.00594 -0.00035 0.00004 -0.00975 -0.00972 -0.00378
D24 -3.12879 -0.00011 0.00000 -0.00257 -0.00256 -3.13136
D25 -3.13411 -0.00024 0.00004 -0.00722 -0.00719 -3.14130
D26 0.01434 -0.00001 0.00001 -0.00004 -0.00003 0.01431
D27 -0.00741 0.00000 0.00000 0.00003 0.00003 -0.00738
D28 3.13775 0.00003 0.00000 0.00079 0.00079 3.13854
D29 3.13249 -0.00011 -0.00000 -0.00275 -0.00275 3.12974
D30 -0.00553 -0.00008 0.00000 -0.00199 -0.00199 -0.00752
D31 -3.09852 0.00025 0.00000 0.01178 0.01179 -3.08673
D32 -0.01620 0.00029 -0.00007 0.00656 0.00649 -0.00971
D33 0.03021 0.00019 0.00004 0.01194 0.01197 0.04218
D34 3.11254 0.00024 -0.00004 0.00671 0.00667 3.11920
D35 -0.01529 0.00001 0.00000 0.00082 0.00083 -0.01447
D36 3.11984 -0.00008 0.00002 -0.00196 -0.00194 3.11790
D37 3.14047 0.00007 -0.00003 0.00065 0.00062 3.14109
D38 -0.00759 -0.00002 -0.00001 -0.00213 -0.00214 -0.00973
D39 3.10406 -0.00050 0.00002 -0.01852 -0.01850 3.08556
D40 -0.06979 -0.00008 -0.00004 -0.00802 -0.00805 -0.07785
D41 0.02073 -0.00054 0.00010 -0.01331 -0.01321 0.00751
D42 3.13005 -0.00012 0.00004 -0.00282 -0.00276 3.12729
D43 -0.01632 0.00055 -0.00008 0.01421 0.01412 -0.00220
D44 3.11841 0.00031 -0.00005 0.00703 0.00697 3.12538
D45 -3.12136 0.00006 -0.00001 0.00219 0.00220 -3.11917
D46 0.01337 -0.00018 0.00002 -0.00499 -0.00496 0.00841
D47 -0.00216 -0.00002 0.00001 -0.00025 -0.00025 -0.00241
D48 3.14135 0.00007 -0.00000 0.00171 0.00171 -3.14013
D49 3.13587 -0.00004 0.00000 -0.00100 -0.00100 3.13488
D50 -0.00380 0.00004 -0.00001 0.00097 0.00096 -0.00284
D51 0.00311 0.00002 -0.00001 0.00078 0.00077 0.00388
D52 -3.13645 0.00012 -0.00002 0.00383 0.00381 -3.13264
D53 -3.14035 -0.00006 0.00000 -0.00115 -0.00115 -3.14150
D54 0.00327 0.00004 -0.00001 0.00191 0.00190 0.00517
D55 0.00565 -0.00003 0.00000 -0.00105 -0.00104 0.00461
D56 -3.12960 0.00006 -0.00001 0.00167 0.00165 -3.12795
D57 -3.13800 -0.00013 0.00001 -0.00414 -0.00412 3.14106
D58 0.00993 -0.00003 -0.00000 -0.00142 -0.00143 0.00851
Item Value Threshold Converged?
Maximum Force 0.002164 0.000450 NO
RMS Force 0.000328 0.000300 NO
Maximum Displacement 0.041171 0.001800 NO
RMS Displacement 0.008762 0.001200 NO
Predicted change in Energy=-3.776584D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.044405 -4.849278 2.141538
2 6 0 7.241508 -4.633757 3.635679
3 8 0 6.913487 -6.202522 1.828677
4 6 0 4.340692 -2.693686 0.947870
5 6 0 5.688091 -2.905889 1.275744
6 7 0 5.829762 -4.214449 1.658400
7 6 0 4.592932 -4.813815 1.585824
8 6 0 3.660647 -3.938738 1.160490
9 1 0 7.868444 -4.415315 1.593306
10 1 0 8.158362 -5.113087 3.968850
11 1 0 7.317334 -3.577075 3.861933
12 1 0 4.493294 -5.847310 1.833779
13 1 0 2.622416 -4.137221 0.999808
14 1 0 6.408381 -5.055783 4.185816
15 1 0 7.671935 -6.675361 2.143823
16 6 0 3.931875 -1.435167 0.518798
17 6 0 4.837762 -0.418742 0.428530
18 6 0 6.174653 -0.636210 0.768267
19 6 0 6.604916 -1.861631 1.190989
20 9 0 7.883012 -2.028896 1.521471
21 9 0 2.666266 -1.217416 0.202062
22 9 0 4.471484 0.786216 0.024684
23 9 0 7.026343 0.369134 0.680662
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522418 0.000000
3 O 1.395095 2.415342 0.000000
4 C 3.658071 4.404875 4.439259 0.000000
5 C 2.523083 3.311786 3.560213 1.402860 0.000000
6 N 1.453199 2.465457 2.270657 2.243859 1.370703
7 C 2.513920 3.353995 2.715227 2.228353 2.221645
8 C 3.638867 4.408194 4.018975 1.434511 2.278287
9 H 1.080705 2.147569 2.039964 3.978144 2.670797
10 H 2.156285 1.086914 2.704981 5.436398 4.269284
11 H 2.157024 1.083290 3.345175 4.258232 3.129425
12 H 2.756619 3.503175 2.446126 3.279248 3.223492
13 H 4.622181 5.341383 4.833816 2.244763 3.315220
14 H 2.150871 1.083909 2.669503 4.509893 3.689090
15 H 1.930901 2.564966 0.947701 5.327402 4.347197
16 C 4.896660 5.558740 5.773514 1.391080 2.412527
17 C 5.237682 5.816369 6.302472 2.385826 2.761653
18 C 4.515782 5.033946 5.714383 2.762043 2.376072
19 C 3.165869 3.750525 4.398317 2.424486 1.392202
20 F 3.007042 3.415656 4.295755 3.649521 2.376380
21 F 6.009999 6.662878 6.748039 2.353572 3.624246
22 F 6.546738 7.077317 7.619725 3.602651 4.083738
23 F 5.419069 5.814407 6.672131 4.082277 3.587592
6 7 8 9 10
6 N 0.000000
7 C 1.376320 0.000000
8 C 2.242542 1.347525 0.000000
9 H 2.049588 3.299673 4.256761 0.000000
10 H 3.401192 4.298915 5.430969 2.492820 0.000000
11 H 2.733985 3.759331 4.560697 2.480532 1.754450
12 H 2.117343 1.067484 2.188440 3.674245 4.304687
13 H 3.275176 2.164284 1.069176 5.286813 6.357218
14 H 2.725890 3.180309 4.236795 3.043533 1.764310
15 H 3.112125 3.641013 4.954440 2.334415 2.451130
16 C 3.553179 3.604276 2.598692 5.052963 6.579753
17 C 4.111452 4.551477 3.783085 5.149207 6.752564
18 C 3.703388 4.541215 4.169024 4.222707 5.849895
19 C 2.520930 3.594352 3.603335 2.877441 4.549909
20 F 3.001871 4.310980 4.648244 2.387545 3.946862
21 F 4.594653 4.308239 3.051716 6.262968 7.715443
22 F 5.433286 5.814830 4.926733 6.407482 7.996955
23 F 4.837046 5.796876 5.487796 4.942975 6.492180
11 12 13 14 15
11 H 0.000000
12 H 4.152418 0.000000
13 H 5.527005 2.668352 0.000000
14 H 1.765694 3.134669 5.032687 0.000000
15 H 3.560481 3.299326 5.766157 2.896435 0.000000
16 C 5.217821 4.638036 3.040912 5.717427 6.639909
17 C 5.283143 5.618072 4.365913 6.171401 7.079551
18 C 4.418730 5.578338 4.992903 5.591682 6.372234
19 C 3.253341 4.556069 4.590769 4.382947 5.021794
20 F 2.862623 5.115468 5.691313 4.293637 4.692709
21 F 6.371426 5.237982 3.027141 6.678831 7.656129
22 F 6.470057 6.875825 5.348845 7.429370 8.390993
23 F 5.077176 6.811035 6.309014 6.488274 7.223748
16 17 18 19 20
16 C 0.000000
17 C 1.364515 0.000000
18 C 2.393872 1.396420 0.000000
19 C 2.789061 2.405432 1.365825 0.000000
20 F 4.119388 3.613954 2.329245 1.330687 0.000000
21 F 1.322687 2.324771 3.600995 4.111684 5.441854
22 F 2.338775 1.322563 2.340297 3.594842 4.669448
23 F 3.585727 2.339702 1.320517 2.326875 2.681676
21 22 23
21 F 0.000000
22 F 2.702742 0.000000
23 F 4.664382 2.670499 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.794850 -0.448008 -0.169139
2 6 0 -3.200039 -0.910380 1.223625
3 8 0 -3.816318 0.270012 -0.791506
4 6 0 0.438138 1.254419 0.006973
5 6 0 -0.329789 0.084855 -0.095124
6 7 0 -1.651119 0.447655 -0.131021
7 6 0 -1.716878 1.819413 -0.040396
8 6 0 -0.482671 2.353790 0.043252
9 1 0 -2.511666 -1.298110 -0.773338
10 1 0 -4.052433 -1.582271 1.165589
11 1 0 -2.386917 -1.444890 1.699703
12 1 0 -2.667891 2.303690 -0.064321
13 1 0 -0.237978 3.392495 0.109248
14 1 0 -3.470353 -0.057269 1.835173
15 1 0 -4.601678 -0.259443 -0.823504
16 6 0 1.825104 1.159124 0.055428
17 6 0 2.425684 -0.065353 0.012294
18 6 0 1.652671 -1.224825 -0.077507
19 6 0 0.289257 -1.161700 -0.128445
20 9 0 -0.416417 -2.287715 -0.198029
21 9 0 2.565515 2.251227 0.148186
22 9 0 3.742439 -0.180161 0.058639
23 9 0 2.261521 -2.396230 -0.107142
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9027076 0.3976466 0.2884275
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.4122907650 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 1.000000 0.000285 -0.000342 -0.000428 Ang= 0.07 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.764238724 A.U. after 11 cycles
NFock= 11 Conv=0.98D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000207109 0.000533262 -0.000101431
2 6 0.000073151 -0.000066800 0.000222343
3 8 0.000164305 0.000269610 -0.000132471
4 6 0.001435818 -0.000001795 0.000680631
5 6 -0.001486910 0.000165485 -0.000099472
6 7 0.000358992 -0.000711554 -0.000453647
7 6 0.000126363 0.000368802 0.000391372
8 6 -0.000035273 -0.000384008 -0.000322302
9 1 -0.000040381 -0.000225694 -0.000048058
10 1 -0.000070505 0.000050348 -0.000094114
11 1 -0.000002991 -0.000101696 -0.000049463
12 1 -0.000008956 -0.000046663 0.000041464
13 1 0.000015030 -0.000013240 -0.000106511
14 1 0.000003953 0.000026573 0.000016755
15 1 -0.000423698 0.000192056 0.000101177
16 6 -0.000167259 0.000394955 -0.000069670
17 6 -0.000532300 -0.000062383 -0.000146889
18 6 0.000489604 -0.000201855 0.000285750
19 6 0.000232972 0.000210824 -0.000149653
20 9 -0.000127643 -0.000025849 -0.000026724
21 9 0.000164139 -0.000207671 0.000066778
22 9 0.000133012 -0.000123273 0.000051667
23 9 -0.000094317 -0.000039431 -0.000057532
-------------------------------------------------------------------
Cartesian Forces: Max 0.001486910 RMS 0.000343375
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001165273 RMS 0.000182029
Search for a local minimum.
Step number 6 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6
DE= -3.51D-05 DEPred=-3.78D-05 R= 9.30D-01
TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 9.2972D-01 1.4853D-01
Trust test= 9.30D-01 RLast= 4.95D-02 DXMaxT set to 5.53D-01
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00280 0.00690 0.01272 0.01409 0.01417
Eigenvalues --- 0.01609 0.01805 0.01888 0.01928 0.02003
Eigenvalues --- 0.02131 0.02168 0.02448 0.02482 0.02518
Eigenvalues --- 0.04434 0.05385 0.05577 0.05611 0.06027
Eigenvalues --- 0.08625 0.15766 0.15999 0.16000 0.16023
Eigenvalues --- 0.16078 0.16407 0.18256 0.19875 0.22663
Eigenvalues --- 0.24600 0.24929 0.24939 0.24998 0.25000
Eigenvalues --- 0.25003 0.25251 0.25563 0.26492 0.29204
Eigenvalues --- 0.31079 0.33820 0.33840 0.33901 0.34175
Eigenvalues --- 0.35038 0.36610 0.37732 0.38450 0.38549
Eigenvalues --- 0.39514 0.41934 0.42407 0.46675 0.49325
Eigenvalues --- 0.52879 0.54500 0.55114 0.56731 0.57009
Eigenvalues --- 0.57274 0.57333 0.61692
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4
RFO step: Lambda=-2.34974703D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.37063 -0.09791 -0.27272
Iteration 1 RMS(Cart)= 0.00576786 RMS(Int)= 0.00002375
Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000875
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87695 0.00008 0.00034 0.00010 0.00044 2.87739
R2 2.63635 -0.00042 0.00146 -0.00150 -0.00003 2.63632
R3 2.74615 -0.00075 0.00012 -0.00214 -0.00202 2.74413
R4 2.04224 -0.00010 0.00052 -0.00051 0.00002 2.04225
R5 2.05397 -0.00011 0.00038 -0.00052 -0.00014 2.05383
R6 2.04712 -0.00011 0.00037 -0.00046 -0.00010 2.04703
R7 2.04829 -0.00000 0.00028 -0.00008 0.00020 2.04849
R8 1.79090 -0.00040 0.00090 -0.00114 -0.00024 1.79066
R9 2.65102 -0.00117 0.00090 -0.00318 -0.00228 2.64874
R10 2.71083 0.00020 0.00048 0.00036 0.00084 2.71167
R11 2.62876 0.00003 -0.00098 0.00092 -0.00006 2.62870
R12 2.59025 -0.00010 0.00105 -0.00066 0.00040 2.59065
R13 2.63088 0.00011 -0.00083 0.00113 0.00030 2.63118
R14 2.60087 -0.00034 0.00137 -0.00130 0.00007 2.60094
R15 2.54645 -0.00025 -0.00075 -0.00001 -0.00076 2.54569
R16 2.01725 0.00006 -0.00021 0.00028 0.00007 2.01732
R17 2.02045 0.00000 -0.00011 0.00001 -0.00010 2.02035
R18 2.57856 -0.00022 0.00138 -0.00137 0.00001 2.57857
R19 2.49952 -0.00021 0.00072 -0.00071 0.00001 2.49952
R20 2.63885 0.00030 -0.00216 0.00242 0.00026 2.63911
R21 2.49928 -0.00016 0.00048 -0.00049 -0.00001 2.49928
R22 2.58104 -0.00028 0.00139 -0.00151 -0.00012 2.58092
R23 2.49542 -0.00009 0.00036 -0.00026 0.00010 2.49551
R24 2.51463 -0.00013 0.00051 -0.00050 0.00001 2.51464
A1 1.94933 0.00009 -0.00025 -0.00050 -0.00075 1.94859
A2 1.95267 0.00020 -0.00094 0.00092 -0.00003 1.95264
A3 1.92016 -0.00005 -0.00108 0.00176 0.00068 1.92084
A4 1.84497 -0.00040 0.00280 -0.00463 -0.00183 1.84314
A5 1.92549 0.00002 0.00017 0.00002 0.00020 1.92568
A6 1.86843 0.00013 -0.00057 0.00232 0.00174 1.87017
A7 1.92582 -0.00009 0.00020 -0.00086 -0.00066 1.92516
A8 1.93064 -0.00004 -0.00007 -0.00038 -0.00045 1.93019
A9 1.92143 0.00006 -0.00071 0.00096 0.00025 1.92168
A10 1.88294 0.00004 0.00014 0.00003 0.00017 1.88312
A11 1.89767 0.00003 0.00028 0.00022 0.00050 1.89817
A12 1.90455 -0.00000 0.00018 0.00003 0.00021 1.90476
A13 1.91165 -0.00007 0.00022 -0.00032 -0.00010 1.91155
A14 1.86439 0.00012 -0.00039 0.00063 0.00023 1.86461
A15 2.08427 0.00015 -0.00021 0.00056 0.00035 2.08462
A16 2.33452 -0.00027 0.00060 -0.00118 -0.00057 2.33395
A17 1.88486 0.00007 0.00001 -0.00001 -0.00001 1.88485
A18 2.09997 0.00017 -0.00071 0.00091 0.00019 2.10016
A19 2.29829 -0.00024 0.00074 -0.00091 -0.00018 2.29811
A20 2.20962 0.00010 -0.00128 0.00108 -0.00025 2.20936
A21 2.18759 -0.00016 0.00117 -0.00155 -0.00043 2.18716
A22 1.88403 0.00006 -0.00029 0.00054 0.00021 1.88425
A23 1.93432 -0.00011 -0.00009 -0.00044 -0.00054 1.93378
A24 2.08662 0.00005 0.00164 -0.00040 0.00124 2.08785
A25 2.26199 0.00006 -0.00156 0.00082 -0.00075 2.26125
A26 1.85713 -0.00013 0.00078 -0.00068 0.00009 1.85721
A27 2.21328 0.00005 -0.00062 0.00042 -0.00020 2.21308
A28 2.21268 0.00008 -0.00016 0.00029 0.00013 2.21281
A29 2.09349 -0.00007 0.00063 -0.00072 -0.00009 2.09340
A30 2.09902 -0.00019 0.00175 -0.00177 -0.00002 2.09900
A31 2.09067 0.00025 -0.00238 0.00250 0.00011 2.09078
A32 2.09843 -0.00008 -0.00021 0.00010 -0.00012 2.09831
A33 2.11180 0.00015 -0.00220 0.00178 -0.00042 2.11139
A34 2.07295 -0.00008 0.00241 -0.00188 0.00054 2.07348
A35 2.11369 -0.00011 -0.00040 0.00001 -0.00039 2.11330
A36 2.07461 -0.00003 0.00209 -0.00148 0.00062 2.07523
A37 2.09488 0.00013 -0.00169 0.00147 -0.00022 2.09466
A38 2.07643 -0.00007 0.00092 -0.00086 0.00006 2.07648
A39 2.12130 -0.00002 0.00076 -0.00055 0.00020 2.12150
A40 2.08543 0.00009 -0.00167 0.00140 -0.00027 2.08516
D1 1.08301 0.00014 -0.00080 0.00229 0.00148 1.08449
D2 -3.11795 0.00011 -0.00054 0.00153 0.00099 -3.11696
D3 -1.01164 0.00012 -0.00083 0.00195 0.00113 -1.01051
D4 -3.13588 -0.00017 0.00195 -0.00330 -0.00135 -3.13723
D5 -1.05365 -0.00021 0.00221 -0.00405 -0.00184 -1.05549
D6 1.05266 -0.00019 0.00193 -0.00363 -0.00170 1.05095
D7 -1.06142 0.00008 -0.00008 0.00135 0.00127 -1.06015
D8 1.02081 0.00005 0.00018 0.00060 0.00077 1.02158
D9 3.12712 0.00006 -0.00011 0.00101 0.00091 3.12803
D10 -0.98676 0.00015 0.01003 0.00265 0.01269 -0.97408
D11 -3.11436 0.00011 0.00953 0.00479 0.01432 -3.10004
D12 1.15462 0.00017 0.00859 0.00458 0.01317 1.16780
D13 1.47672 -0.00005 -0.01031 0.00191 -0.00840 1.46832
D14 -1.58955 0.00006 -0.00048 0.00066 0.00019 -1.58936
D15 -2.68102 -0.00008 -0.00935 -0.00116 -0.01051 -2.69152
D16 0.53590 0.00003 0.00048 -0.00240 -0.00192 0.53398
D17 -0.62812 -0.00019 -0.00804 -0.00231 -0.01035 -0.63847
D18 2.58879 -0.00008 0.00179 -0.00355 -0.00176 2.58703
D19 0.00834 -0.00008 0.00268 -0.00446 -0.00178 0.00655
D20 -3.12229 -0.00009 0.00034 -0.00297 -0.00263 -3.12492
D21 -3.13663 0.00000 0.00174 -0.00141 0.00033 -3.13630
D22 0.01593 -0.00001 -0.00060 0.00009 -0.00051 0.01542
D23 -0.00378 0.00017 -0.00064 0.00450 0.00387 0.00009
D24 -3.13136 0.00008 -0.00054 0.00268 0.00214 -3.12922
D25 -3.14130 0.00008 0.00050 0.00081 0.00132 -3.13999
D26 0.01431 -0.00001 0.00060 -0.00102 -0.00041 0.01389
D27 -0.00738 -0.00000 0.00004 -0.00007 -0.00003 -0.00741
D28 3.13854 -0.00004 0.00062 -0.00177 -0.00115 3.13739
D29 3.12974 0.00010 -0.00122 0.00399 0.00277 3.13251
D30 -0.00752 0.00006 -0.00064 0.00229 0.00165 -0.00587
D31 -3.08673 0.00006 0.00469 0.00177 0.00644 -3.08029
D32 -0.00971 -0.00005 -0.00370 0.00275 -0.00094 -0.01066
D33 0.04218 0.00007 0.00737 0.00006 0.00742 0.04960
D34 3.11920 -0.00003 -0.00102 0.00104 0.00003 3.11924
D35 -0.01447 0.00003 0.00069 0.00054 0.00123 -0.01324
D36 3.11790 0.00002 0.00104 -0.00065 0.00039 3.11829
D37 3.14109 0.00001 -0.00227 0.00243 0.00015 3.14124
D38 -0.00973 -0.00000 -0.00192 0.00124 -0.00069 -0.01042
D39 3.08556 0.00007 -0.00493 0.00124 -0.00370 3.08186
D40 -0.07785 -0.00005 -0.00630 0.00043 -0.00590 -0.08374
D41 0.00751 0.00017 0.00340 0.00015 0.00355 0.01107
D42 3.12729 0.00004 0.00203 -0.00066 0.00136 3.12865
D43 -0.00220 -0.00021 -0.00166 -0.00291 -0.00458 -0.00678
D44 3.12538 -0.00012 -0.00177 -0.00109 -0.00285 3.12252
D45 -3.11917 -0.00007 -0.00015 -0.00197 -0.00214 -3.12130
D46 0.00841 0.00002 -0.00026 -0.00014 -0.00041 0.00800
D47 -0.00241 0.00000 0.00041 -0.00055 -0.00014 -0.00255
D48 -3.14013 -0.00002 0.00023 -0.00061 -0.00038 -3.14051
D49 3.13488 0.00004 -0.00016 0.00113 0.00097 3.13585
D50 -0.00284 0.00002 -0.00034 0.00107 0.00074 -0.00211
D51 0.00388 0.00001 -0.00031 0.00119 0.00088 0.00476
D52 -3.13264 -0.00004 -0.00014 -0.00025 -0.00038 -3.13302
D53 -3.14150 0.00003 -0.00015 0.00126 0.00111 -3.14039
D54 0.00517 -0.00001 0.00002 -0.00018 -0.00016 0.00501
D55 0.00461 -0.00003 -0.00024 -0.00118 -0.00141 0.00319
D56 -3.12795 -0.00002 -0.00059 -0.00000 -0.00060 -3.12854
D57 3.14106 0.00002 -0.00040 0.00027 -0.00013 3.14093
D58 0.00851 0.00003 -0.00076 0.00144 0.00068 0.00919
Item Value Threshold Converged?
Maximum Force 0.001165 0.000450 NO
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.032208 0.001800 NO
RMS Displacement 0.005770 0.001200 NO
Predicted change in Energy=-1.168532D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.044967 -4.849659 2.138947
2 6 0 7.241027 -4.628433 3.632628
3 8 0 6.910151 -6.204004 1.832654
4 6 0 4.342290 -2.694481 0.948880
5 6 0 5.689140 -2.906906 1.273693
6 7 0 5.831878 -4.216602 1.652805
7 6 0 4.594979 -4.816128 1.582000
8 6 0 3.662966 -3.941182 1.157079
9 1 0 7.870647 -4.420702 1.589229
10 1 0 8.156765 -5.108238 3.967936
11 1 0 7.318946 -3.570954 3.854154
12 1 0 4.494738 -5.849913 1.828658
13 1 0 2.625009 -4.139788 0.995139
14 1 0 6.406472 -5.046407 4.183904
15 1 0 7.661386 -6.679212 2.160867
16 6 0 3.931982 -1.435292 0.523307
17 6 0 4.837203 -0.418209 0.433705
18 6 0 6.174858 -0.635885 0.770855
19 6 0 6.605982 -1.862433 1.189211
20 9 0 7.884788 -2.030218 1.516694
21 9 0 2.665922 -1.217948 0.208086
22 9 0 4.469180 0.787163 0.032706
23 9 0 7.026726 0.369430 0.683863
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522650 0.000000
3 O 1.395078 2.414914 0.000000
4 C 3.655888 4.398335 4.437535 0.000000
5 C 2.522146 3.307051 3.560079 1.401654 0.000000
6 N 1.452130 2.464752 2.268212 2.243042 1.370914
7 C 2.512719 3.352890 2.710913 2.228470 2.222019
8 C 3.636939 4.404904 4.015093 1.434954 2.277874
9 H 1.080713 2.148267 2.040092 3.979848 2.673970
10 H 2.155959 1.086840 2.704474 5.430575 4.265441
11 H 2.156870 1.083240 3.344627 4.250801 3.123461
12 H 2.756893 3.505485 2.441233 3.279329 3.224263
13 H 4.620416 5.338796 4.829582 2.245018 3.314587
14 H 2.151333 1.084015 2.668726 4.500864 3.682575
15 H 1.930730 2.558999 0.947576 5.325729 4.348233
16 C 4.894780 5.551018 5.772737 1.391051 2.411707
17 C 5.236394 5.808396 6.303142 2.385741 2.761338
18 C 4.514938 5.026620 5.715945 2.761851 2.376196
19 C 3.165158 3.744907 4.399521 2.423709 1.392358
20 F 3.006949 3.412086 4.297702 3.648692 2.376657
21 F 6.007793 6.655109 6.746366 2.353536 3.623250
22 F 6.545586 7.069035 7.620668 3.602405 4.083442
23 F 5.418163 5.806873 6.674080 4.082154 3.587675
6 7 8 9 10
6 N 0.000000
7 C 1.376359 0.000000
8 C 2.241825 1.347121 0.000000
9 H 2.049946 3.299457 4.256909 0.000000
10 H 3.399992 4.297015 5.427446 2.492552 0.000000
11 H 2.733893 3.759407 4.558232 2.481195 1.754459
12 H 2.118153 1.067521 2.187719 3.673790 4.305466
13 H 3.274513 2.163937 1.069122 5.286641 6.354191
14 H 2.724921 3.178748 4.232022 3.044282 1.764651
15 H 3.109610 3.634422 4.948915 2.339109 2.445171
16 C 3.552612 3.604226 2.598754 5.055882 6.573035
17 C 4.111371 4.551806 3.783312 5.153345 6.745862
18 C 3.703648 4.541851 4.169385 4.227325 5.843905
19 C 2.521164 3.594820 3.603273 2.881689 4.545492
20 F 3.002206 4.311426 4.648106 2.391625 3.944206
21 F 4.593736 4.307644 3.051342 6.265329 7.708449
22 F 5.433170 5.814895 4.926606 6.412067 7.989998
23 F 4.837168 5.797417 5.488187 4.947449 6.485905
11 12 13 14 15
11 H 0.000000
12 H 4.156013 0.000000
13 H 5.525449 2.667427 0.000000
14 H 1.765873 3.138078 5.028881 0.000000
15 H 3.556087 3.290253 5.759574 2.886788 0.000000
16 C 5.208370 4.637835 3.040576 5.706419 6.639936
17 C 5.272412 5.618415 4.365680 6.160098 7.082320
18 C 4.407982 5.579233 4.992902 5.581690 6.376810
19 C 3.244886 4.556999 4.590442 4.375578 5.025869
20 F 2.856180 5.116623 5.691008 4.289152 4.698724
21 F 6.362475 5.236976 3.026264 6.667528 7.654634
22 F 6.458934 6.875818 5.348092 7.417283 8.394404
23 F 5.065843 6.811883 6.309124 6.478139 7.229640
16 17 18 19 20
16 C 0.000000
17 C 1.364519 0.000000
18 C 2.393914 1.396558 0.000000
19 C 2.788575 2.405234 1.365764 0.000000
20 F 4.118911 3.613753 2.329013 1.330692 0.000000
21 F 1.322691 2.324855 3.601131 4.111209 5.441397
22 F 2.338499 1.322560 2.340783 3.594967 4.669715
23 F 3.586117 2.340291 1.320569 2.326717 2.681080
21 22 23
21 F 0.000000
22 F 2.702401 0.000000
23 F 4.665056 2.671993 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793808 -0.449724 -0.168818
2 6 0 -3.191479 -0.913770 1.225808
3 8 0 -3.818422 0.270745 -0.783092
4 6 0 0.436283 1.253613 0.006323
5 6 0 -0.329923 0.084530 -0.097627
6 7 0 -1.651658 0.446424 -0.135746
7 6 0 -1.718953 1.818029 -0.043370
8 6 0 -0.485353 2.352981 0.039049
9 1 0 -2.515211 -1.298833 -0.776551
10 1 0 -4.044269 -1.585306 1.170943
11 1 0 -2.375795 -1.449351 1.696148
12 1 0 -2.669906 2.302509 -0.067227
13 1 0 -0.241032 3.391814 0.103511
14 1 0 -3.457980 -0.061396 1.840239
15 1 0 -4.607591 -0.253469 -0.800792
16 6 0 1.823249 1.159849 0.056871
17 6 0 2.425161 -0.063984 0.013916
18 6 0 1.653268 -1.224232 -0.077628
19 6 0 0.289997 -1.161751 -0.131454
20 9 0 -0.414664 -2.288264 -0.203314
21 9 0 2.562319 2.252818 0.150168
22 9 0 3.742021 -0.176888 0.061833
23 9 0 2.262560 -2.395459 -0.107546
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9027258 0.3979364 0.2885584
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.5989046231 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000156 -0.000187 -0.000348 Ang= -0.05 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.764252730 A.U. after 9 cycles
NFock= 9 Conv=0.86D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000228838 -0.000059710 0.000343366
2 6 0.000177565 0.000013251 0.000023051
3 8 0.000431844 0.000134886 -0.000172379
4 6 0.000439716 -0.000211592 0.000123777
5 6 -0.000670626 -0.000095658 0.000185424
6 7 0.000123676 -0.000163510 -0.000367311
7 6 0.000223869 0.000202249 -0.000036399
8 6 -0.000316955 0.000217251 -0.000048231
9 1 -0.000054706 -0.000140924 -0.000050373
10 1 -0.000023968 0.000057121 0.000024221
11 1 0.000020533 -0.000094771 0.000034561
12 1 0.000140631 0.000027232 0.000018668
13 1 -0.000046486 0.000008075 -0.000029584
14 1 0.000064961 0.000047356 -0.000060839
15 1 -0.000308510 0.000086525 0.000088313
16 6 -0.000104988 0.000464449 -0.000193760
17 6 -0.000614882 -0.000053266 -0.000122858
18 6 0.000481182 -0.000246223 0.000177732
19 6 0.000244271 0.000229133 -0.000037616
20 9 -0.000166235 -0.000096256 -0.000025096
21 9 0.000192826 -0.000189875 0.000097166
22 9 0.000215188 -0.000086918 0.000078536
23 9 -0.000220067 -0.000048826 -0.000050370
-------------------------------------------------------------------
Cartesian Forces: Max 0.000670626 RMS 0.000212735
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000282094 RMS 0.000112198
Search for a local minimum.
Step number 7 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7
DE= -1.40D-05 DEPred=-1.17D-05 R= 1.20D+00
TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 9.2972D-01 1.0043D-01
Trust test= 1.20D+00 RLast= 3.35D-02 DXMaxT set to 5.53D-01
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00280 0.00375 0.01271 0.01411 0.01427
Eigenvalues --- 0.01611 0.01803 0.01908 0.01931 0.02003
Eigenvalues --- 0.02131 0.02174 0.02478 0.02483 0.02517
Eigenvalues --- 0.04764 0.05342 0.05579 0.05615 0.06723
Eigenvalues --- 0.08646 0.15894 0.15999 0.16000 0.16064
Eigenvalues --- 0.16186 0.16450 0.18558 0.19624 0.22394
Eigenvalues --- 0.24527 0.24894 0.24962 0.25000 0.25001
Eigenvalues --- 0.25046 0.25235 0.25500 0.27033 0.29262
Eigenvalues --- 0.31953 0.33822 0.33863 0.33916 0.34490
Eigenvalues --- 0.35121 0.36649 0.37759 0.38480 0.38553
Eigenvalues --- 0.41847 0.42361 0.44863 0.46029 0.49816
Eigenvalues --- 0.51804 0.54402 0.55114 0.56908 0.57173
Eigenvalues --- 0.57292 0.58939 0.64200
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4
RFO step: Lambda=-1.66474724D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.81848 -0.43061 -0.27347 -0.11439
Iteration 1 RMS(Cart)= 0.00683131 RMS(Int)= 0.00004285
Iteration 2 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000856
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87739 0.00005 0.00059 -0.00000 0.00059 2.87798
R2 2.63632 -0.00021 0.00104 -0.00103 0.00001 2.63633
R3 2.74413 0.00012 -0.00202 0.00096 -0.00107 2.74306
R4 2.04225 -0.00007 0.00033 -0.00034 -0.00001 2.04225
R5 2.05383 -0.00004 0.00007 -0.00014 -0.00007 2.05376
R6 2.04703 -0.00008 0.00013 -0.00030 -0.00017 2.04685
R7 2.04849 -0.00010 0.00039 -0.00042 -0.00003 2.04846
R8 1.79066 -0.00026 0.00030 -0.00062 -0.00031 1.79034
R9 2.64874 -0.00028 -0.00186 -0.00022 -0.00208 2.64666
R10 2.71167 -0.00011 0.00118 -0.00068 0.00049 2.71216
R11 2.62870 0.00010 -0.00058 0.00069 0.00011 2.62881
R12 2.59065 -0.00019 0.00106 -0.00088 0.00018 2.59083
R13 2.63118 -0.00001 -0.00017 0.00030 0.00013 2.63130
R14 2.60094 -0.00020 0.00091 -0.00085 0.00007 2.60101
R15 2.54569 0.00025 -0.00124 0.00097 -0.00028 2.54541
R16 2.01732 -0.00004 -0.00002 -0.00010 -0.00012 2.01720
R17 2.02035 0.00005 -0.00019 0.00018 -0.00001 2.02034
R18 2.57857 -0.00026 0.00077 -0.00091 -0.00014 2.57843
R19 2.49952 -0.00024 0.00043 -0.00061 -0.00018 2.49934
R20 2.63911 0.00027 -0.00139 0.00205 0.00066 2.63977
R21 2.49928 -0.00016 0.00028 -0.00040 -0.00012 2.49915
R22 2.58092 -0.00023 0.00065 -0.00083 -0.00018 2.58074
R23 2.49551 -0.00018 0.00031 -0.00041 -0.00009 2.49542
R24 2.51464 -0.00015 0.00029 -0.00039 -0.00010 2.51454
A1 1.94859 0.00004 -0.00095 0.00074 -0.00020 1.94838
A2 1.95264 0.00019 -0.00074 0.00194 0.00120 1.95384
A3 1.92084 -0.00006 -0.00002 -0.00040 -0.00043 1.92041
A4 1.84314 -0.00009 0.00022 -0.00040 -0.00018 1.84296
A5 1.92568 -0.00006 0.00056 -0.00183 -0.00127 1.92441
A6 1.87017 -0.00002 0.00103 -0.00011 0.00092 1.87109
A7 1.92516 0.00006 -0.00062 0.00053 -0.00009 1.92508
A8 1.93019 0.00007 -0.00053 0.00059 0.00005 1.93025
A9 1.92168 -0.00004 -0.00016 -0.00008 -0.00023 1.92144
A10 1.88312 -0.00007 0.00032 -0.00057 -0.00025 1.88286
A11 1.89817 -0.00000 0.00068 -0.00021 0.00047 1.89864
A12 1.90476 -0.00002 0.00036 -0.00029 0.00006 1.90482
A13 1.91155 0.00002 0.00025 0.00003 0.00028 1.91183
A14 1.86461 0.00003 -0.00003 0.00019 0.00015 1.86477
A15 2.08462 0.00008 0.00015 0.00037 0.00052 2.08515
A16 2.33395 -0.00010 -0.00012 -0.00056 -0.00068 2.33327
A17 1.88485 0.00021 -0.00006 0.00072 0.00066 1.88552
A18 2.10016 0.00006 -0.00029 0.00054 0.00024 2.10041
A19 2.29811 -0.00028 0.00037 -0.00124 -0.00088 2.29723
A20 2.20936 0.00005 -0.00105 0.00074 -0.00037 2.20899
A21 2.18716 0.00011 0.00023 0.00020 0.00037 2.18753
A22 1.88425 -0.00016 0.00020 -0.00084 -0.00068 1.88357
A23 1.93378 0.00013 -0.00077 0.00102 0.00025 1.93403
A24 2.08785 -0.00021 0.00248 -0.00224 0.00023 2.08808
A25 2.26125 0.00008 -0.00168 0.00123 -0.00047 2.26078
A26 1.85721 -0.00020 0.00069 -0.00108 -0.00040 1.85681
A27 2.21308 0.00008 -0.00062 0.00052 -0.00010 2.21298
A28 2.21281 0.00012 -0.00006 0.00055 0.00049 2.21331
A29 2.09340 -0.00009 0.00034 -0.00063 -0.00029 2.09310
A30 2.09900 -0.00016 0.00100 -0.00117 -0.00017 2.09883
A31 2.09078 0.00024 -0.00134 0.00180 0.00047 2.09125
A32 2.09831 -0.00002 -0.00022 0.00006 -0.00016 2.09815
A33 2.11139 0.00024 -0.00170 0.00176 0.00006 2.11145
A34 2.07348 -0.00022 0.00193 -0.00182 0.00010 2.07359
A35 2.11330 0.00005 -0.00063 0.00048 -0.00016 2.11314
A36 2.07523 -0.00021 0.00183 -0.00171 0.00011 2.07534
A37 2.09466 0.00016 -0.00119 0.00124 0.00005 2.09470
A38 2.07648 -0.00009 0.00068 -0.00082 -0.00014 2.07635
A39 2.12150 -0.00010 0.00059 -0.00064 -0.00006 2.12145
A40 2.08516 0.00019 -0.00127 0.00147 0.00020 2.08535
D1 1.08449 -0.00004 0.00106 -0.00159 -0.00053 1.08396
D2 -3.11696 -0.00004 0.00072 -0.00158 -0.00087 -3.11783
D3 -1.01051 -0.00005 0.00071 -0.00162 -0.00090 -1.01142
D4 -3.13723 -0.00000 0.00022 -0.00032 -0.00010 -3.13733
D5 -1.05549 -0.00001 -0.00013 -0.00031 -0.00044 -1.05593
D6 1.05095 -0.00001 -0.00013 -0.00035 -0.00048 1.05048
D7 -1.06015 0.00005 0.00102 0.00052 0.00154 -1.05861
D8 1.02158 0.00005 0.00068 0.00052 0.00120 1.02279
D9 3.12803 0.00004 0.00068 0.00049 0.00116 3.12919
D10 -0.97408 0.00022 0.01780 0.00380 0.02160 -0.95247
D11 -3.10004 0.00002 0.01910 0.00127 0.02038 -3.07966
D12 1.16780 0.00012 0.01751 0.00251 0.02001 1.18781
D13 1.46832 -0.00008 -0.01349 0.00086 -0.01264 1.45568
D14 -1.58936 -0.00003 -0.00090 -0.00074 -0.00164 -1.59101
D15 -2.69152 0.00002 -0.01493 0.00262 -0.01231 -2.70384
D16 0.53398 0.00007 -0.00234 0.00102 -0.00132 0.53266
D17 -0.63847 -0.00010 -0.01369 0.00027 -0.01343 -0.65190
D18 2.58703 -0.00005 -0.00110 -0.00133 -0.00243 2.58460
D19 0.00655 0.00003 0.00011 0.00116 0.00127 0.00783
D20 -3.12492 -0.00000 -0.00160 0.00001 -0.00159 -3.12651
D21 -3.13630 0.00003 0.00096 0.00091 0.00187 -3.13443
D22 0.01542 -0.00001 -0.00075 -0.00025 -0.00100 0.01442
D23 0.00009 -0.00002 0.00064 -0.00120 -0.00056 -0.00048
D24 -3.12922 -0.00000 0.00093 -0.00051 0.00042 -3.12880
D25 -3.13999 -0.00002 -0.00038 -0.00090 -0.00128 -3.14127
D26 0.01389 0.00000 -0.00009 -0.00020 -0.00030 0.01360
D27 -0.00741 0.00000 -0.00000 0.00016 0.00017 -0.00724
D28 3.13739 0.00001 -0.00050 0.00059 0.00009 3.13749
D29 3.13251 -0.00000 0.00112 -0.00017 0.00095 3.13347
D30 -0.00587 0.00000 0.00062 0.00026 0.00088 -0.00499
D31 -3.08029 0.00002 0.00998 -0.00208 0.00789 -3.07241
D32 -0.01066 -0.00002 -0.00082 -0.00068 -0.00149 -0.01215
D33 0.04960 0.00006 0.01195 -0.00073 0.01121 0.06081
D34 3.11924 0.00002 0.00115 0.00067 0.00183 3.12107
D35 -0.01324 0.00001 0.00149 -0.00011 0.00138 -0.01186
D36 3.11829 0.00002 0.00030 0.00118 0.00148 3.11977
D37 3.14124 -0.00004 -0.00069 -0.00159 -0.00228 3.13897
D38 -0.01042 -0.00002 -0.00187 -0.00031 -0.00217 -0.01259
D39 3.08186 -0.00003 -0.00940 0.00131 -0.00811 3.07375
D40 -0.08374 -0.00003 -0.00934 0.00159 -0.00777 -0.09151
D41 0.01107 0.00001 0.00126 -0.00010 0.00116 0.01223
D42 3.12865 0.00001 0.00132 0.00018 0.00150 3.13016
D43 -0.00678 0.00001 -0.00116 0.00081 -0.00036 -0.00714
D44 3.12252 -0.00001 -0.00146 0.00011 -0.00135 3.12118
D45 -3.12130 0.00001 -0.00130 0.00055 -0.00076 -3.12206
D46 0.00800 -0.00002 -0.00160 -0.00014 -0.00175 0.00626
D47 -0.00255 0.00000 -0.00001 0.00028 0.00028 -0.00228
D48 -3.14051 0.00000 0.00018 0.00024 0.00042 -3.14008
D49 3.13585 -0.00000 0.00050 -0.00015 0.00035 3.13619
D50 -0.00211 -0.00000 0.00068 -0.00019 0.00049 -0.00161
D51 0.00476 -0.00000 0.00077 -0.00066 0.00011 0.00487
D52 -3.13302 -0.00002 0.00052 -0.00137 -0.00085 -3.13387
D53 -3.14039 -0.00000 0.00058 -0.00061 -0.00003 -3.14043
D54 0.00501 -0.00002 0.00032 -0.00132 -0.00100 0.00402
D55 0.00319 -0.00000 -0.00150 0.00056 -0.00094 0.00225
D56 -3.12854 -0.00002 -0.00035 -0.00069 -0.00104 -3.12959
D57 3.14093 0.00001 -0.00124 0.00127 0.00003 3.14097
D58 0.00919 -0.00001 -0.00009 0.00003 -0.00007 0.00913
Item Value Threshold Converged?
Maximum Force 0.000282 0.000450 YES
RMS Force 0.000112 0.000300 YES
Maximum Displacement 0.043603 0.001800 NO
RMS Displacement 0.006831 0.001200 NO
Predicted change in Energy=-8.039252D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.045237 -4.850586 2.136192
2 6 0 7.241486 -4.622102 3.629074
3 8 0 6.909700 -6.206411 1.836816
4 6 0 4.343082 -2.695192 0.949359
5 6 0 5.689192 -2.908362 1.272003
6 7 0 5.833595 -4.219605 1.645447
7 6 0 4.596479 -4.818786 1.574782
8 6 0 3.663736 -3.942732 1.154236
9 1 0 7.872365 -4.426465 1.584907
10 1 0 8.156677 -5.101225 3.966720
11 1 0 7.320859 -3.563736 3.845343
12 1 0 4.496239 -5.853187 1.818574
13 1 0 2.625683 -4.140749 0.992214
14 1 0 6.406178 -5.036175 4.182116
15 1 0 7.651146 -6.683221 2.183940
16 6 0 3.931716 -1.435080 0.527366
17 6 0 4.836667 -0.417729 0.439190
18 6 0 6.175109 -0.636451 0.773974
19 6 0 6.606529 -1.864176 1.188238
20 9 0 7.885890 -2.033667 1.512437
21 9 0 2.665221 -1.217720 0.214315
22 9 0 4.468022 0.788685 0.042127
23 9 0 7.027192 0.368671 0.687631
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522963 0.000000
3 O 1.395084 2.415017 0.000000
4 C 3.654577 4.392562 4.438893 0.000000
5 C 2.521490 3.301864 3.561711 1.400554 0.000000
6 N 1.451566 2.465551 2.267603 2.242766 1.371011
7 C 2.512490 3.354827 2.710195 2.228231 2.221579
8 C 3.636341 4.403029 4.015774 1.435214 2.277336
9 H 1.080710 2.148232 2.039213 3.982093 2.677460
10 H 2.156143 1.086802 2.704234 5.425584 4.261295
11 H 2.157116 1.083148 3.344692 4.243613 3.116719
12 H 2.757440 3.511390 2.439240 3.279012 3.223952
13 H 4.620066 5.337637 4.830436 2.245201 3.313932
14 H 2.151428 1.083998 2.668973 4.493026 3.675652
15 H 1.930792 2.550381 0.947410 5.326524 4.350914
16 C 4.893670 5.543670 5.774829 1.391109 2.411175
17 C 5.235247 5.799592 6.305527 2.385527 2.761092
18 C 4.513501 5.017387 5.717842 2.761431 2.376074
19 C 3.163815 3.737246 4.400861 2.422983 1.392426
20 F 3.005129 3.405202 4.297670 3.647762 2.376633
21 F 6.006319 6.647752 6.747974 2.353387 3.622344
22 F 6.544351 7.059385 7.623259 3.602233 4.083137
23 F 5.416576 5.797053 6.675787 4.081692 3.587573
6 7 8 9 10
6 N 0.000000
7 C 1.376396 0.000000
8 C 2.241926 1.346974 0.000000
9 H 2.050131 3.299309 4.258172 0.000000
10 H 3.400334 4.298389 5.425743 2.491820 0.000000
11 H 2.735263 3.762026 4.556341 2.481538 1.754193
12 H 2.118273 1.067458 2.187291 3.672650 4.310311
13 H 3.274695 2.164060 1.069119 5.287777 6.353117
14 H 2.725679 3.181266 4.229026 3.044165 1.764900
15 H 3.108516 3.630177 4.946717 2.345362 2.436509
16 C 3.552580 3.603950 2.598673 5.059198 6.566587
17 C 4.111348 4.551545 3.783213 5.157334 6.738031
18 C 3.703388 4.541507 4.169303 4.231134 5.835618
19 C 2.520816 3.594362 3.602996 2.885310 4.538878
20 F 3.001322 4.310568 4.647518 2.393933 3.937860
21 F 4.593261 4.306775 3.050603 6.268087 7.701834
22 F 5.433083 5.814574 4.926457 6.416192 7.981206
23 F 4.836771 5.796991 5.488055 4.951035 6.476721
11 12 13 14 15
11 H 0.000000
12 H 4.162674 0.000000
13 H 5.524307 2.667263 0.000000
14 H 1.765824 3.146697 5.026868 0.000000
15 H 3.549723 3.282665 5.756705 2.873223 0.000000
16 C 5.198696 4.637410 3.040140 5.696318 6.642393
17 C 5.260271 5.618077 4.365221 6.148406 7.086736
18 C 4.394889 5.578899 4.992610 5.570134 6.382015
19 C 3.234035 4.556627 4.590026 4.366351 5.030491
20 F 2.846546 5.115875 5.690360 4.281563 4.703655
21 F 6.353198 5.235822 3.025027 6.657237 7.655755
22 F 6.445674 6.875392 5.347541 7.404388 8.399347
23 F 5.051853 6.811480 6.308797 6.466022 7.235844
16 17 18 19 20
16 C 0.000000
17 C 1.364446 0.000000
18 C 2.394042 1.396907 0.000000
19 C 2.788458 2.405346 1.365666 0.000000
20 F 4.118758 3.613984 2.329015 1.330638 0.000000
21 F 1.322595 2.325023 3.601445 4.111002 5.441165
22 F 2.338421 1.322496 2.341103 3.595060 4.670044
23 F 3.586248 2.340630 1.320519 2.326622 2.681211
21 22 23
21 F 0.000000
22 F 2.702851 0.000000
23 F 4.665561 2.672535 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793091 -0.449864 -0.167983
2 6 0 -3.182016 -0.917348 1.228303
3 8 0 -3.822256 0.270817 -0.774361
4 6 0 0.435708 1.253272 0.005569
5 6 0 -0.329993 0.085275 -0.099485
6 7 0 -1.651828 0.446724 -0.141650
7 6 0 -1.719005 1.818328 -0.048621
8 6 0 -0.485722 2.353202 0.036597
9 1 0 -2.519362 -1.297886 -0.779427
10 1 0 -4.034747 -1.589184 1.177080
11 1 0 -2.363394 -1.453801 1.692292
12 1 0 -2.669654 2.303201 -0.073777
13 1 0 -0.240993 3.391939 0.101006
14 1 0 -3.444766 -0.066326 1.846183
15 1 0 -4.615894 -0.246596 -0.771330
16 6 0 1.822697 1.159952 0.057856
17 6 0 2.424685 -0.063775 0.015217
18 6 0 1.652588 -1.224167 -0.078077
19 6 0 0.289519 -1.161264 -0.134032
20 9 0 -0.415498 -2.287307 -0.208706
21 9 0 2.561041 2.253189 0.152391
22 9 0 3.741398 -0.176741 0.065225
23 9 0 2.261663 -2.395433 -0.108650
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9027267 0.3981990 0.2886767
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.7549186974 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 1.000000 -0.000196 -0.000242 -0.000091 Ang= -0.04 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.764261923 A.U. after 10 cycles
NFock= 10 Conv=0.94D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000342122 -0.000463974 0.000452960
2 6 -0.000003365 0.000055737 -0.000173721
3 8 0.000167392 0.000148224 -0.000183535
4 6 -0.000484579 -0.000275243 -0.000010038
5 6 0.000310999 -0.000223307 0.000158467
6 7 -0.000318122 0.000098466 -0.000216599
7 6 0.000162805 -0.000036749 0.000063629
8 6 -0.000214448 0.000448615 -0.000161979
9 1 -0.000095184 0.000019629 -0.000060171
10 1 -0.000001456 0.000036616 0.000028730
11 1 0.000018733 -0.000061067 0.000058376
12 1 0.000190840 -0.000006974 0.000024509
13 1 -0.000039422 -0.000016824 -0.000005139
14 1 0.000060462 0.000035362 -0.000010622
15 1 -0.000150630 0.000038852 0.000096479
16 6 0.000040587 0.000500872 -0.000145127
17 6 -0.000482613 -0.000114628 -0.000048556
18 6 0.000305955 -0.000259122 0.000099660
19 6 0.000202163 0.000323101 -0.000045516
20 9 -0.000163524 -0.000073783 -0.000009193
21 9 0.000143747 -0.000142522 0.000072184
22 9 0.000235106 -0.000038590 0.000051430
23 9 -0.000227567 0.000007309 -0.000036228
-------------------------------------------------------------------
Cartesian Forces: Max 0.000500872 RMS 0.000198956
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000435545 RMS 0.000108837
Search for a local minimum.
Step number 8 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7 8
DE= -9.19D-06 DEPred=-8.04D-06 R= 1.14D+00
TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 9.2972D-01 1.3965D-01
Trust test= 1.14D+00 RLast= 4.65D-02 DXMaxT set to 5.53D-01
ITU= 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00260 0.00286 0.01273 0.01426 0.01444
Eigenvalues --- 0.01613 0.01813 0.01909 0.01934 0.02005
Eigenvalues --- 0.02132 0.02175 0.02479 0.02484 0.02523
Eigenvalues --- 0.04857 0.05463 0.05592 0.05615 0.06749
Eigenvalues --- 0.08655 0.15936 0.16000 0.16008 0.16160
Eigenvalues --- 0.16241 0.16444 0.18153 0.19033 0.22393
Eigenvalues --- 0.24460 0.24931 0.24989 0.25000 0.25029
Eigenvalues --- 0.25076 0.25109 0.25559 0.27216 0.29713
Eigenvalues --- 0.31567 0.33818 0.33862 0.33909 0.34048
Eigenvalues --- 0.35535 0.36693 0.37994 0.38478 0.38684
Eigenvalues --- 0.41844 0.42152 0.43773 0.46593 0.49538
Eigenvalues --- 0.52561 0.54637 0.55117 0.56927 0.57169
Eigenvalues --- 0.57288 0.58260 0.70538
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4
RFO step: Lambda=-8.10232044D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.50476 -0.14169 -0.31403 -0.06360 0.01456
Iteration 1 RMS(Cart)= 0.00512230 RMS(Int)= 0.00002834
Iteration 2 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000386
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87798 -0.00008 0.00047 -0.00043 0.00004 2.87802
R2 2.63633 -0.00016 0.00005 -0.00034 -0.00029 2.63604
R3 2.74306 0.00044 -0.00140 0.00144 0.00004 2.74310
R4 2.04225 -0.00003 0.00000 -0.00008 -0.00008 2.04217
R5 2.05376 -0.00001 -0.00010 0.00001 -0.00009 2.05366
R6 2.04685 -0.00005 -0.00013 -0.00009 -0.00021 2.04664
R7 2.04846 -0.00007 0.00007 -0.00019 -0.00012 2.04834
R8 1.79034 -0.00010 -0.00026 -0.00012 -0.00038 1.78996
R9 2.64666 0.00041 -0.00203 0.00154 -0.00049 2.64617
R10 2.71216 -0.00021 0.00061 -0.00060 0.00001 2.71217
R11 2.62881 0.00015 0.00005 0.00018 0.00024 2.62905
R12 2.59083 -0.00011 0.00027 -0.00032 -0.00005 2.59078
R13 2.63130 0.00005 0.00020 -0.00010 0.00010 2.63140
R14 2.60101 -0.00011 0.00007 -0.00027 -0.00020 2.60082
R15 2.54541 0.00042 -0.00047 0.00075 0.00028 2.54569
R16 2.01720 -0.00001 -0.00002 0.00000 -0.00002 2.01719
R17 2.02034 0.00004 -0.00005 0.00011 0.00006 2.02041
R18 2.57843 -0.00025 -0.00008 -0.00022 -0.00030 2.57813
R19 2.49934 -0.00018 -0.00009 -0.00024 -0.00033 2.49901
R20 2.63977 0.00010 0.00034 -0.00029 0.00005 2.63982
R21 2.49915 -0.00012 -0.00007 -0.00017 -0.00024 2.49892
R22 2.58074 -0.00020 -0.00016 -0.00011 -0.00027 2.58047
R23 2.49542 -0.00014 -0.00001 -0.00023 -0.00024 2.49518
R24 2.51454 -0.00015 -0.00006 -0.00021 -0.00026 2.51428
A1 1.94838 0.00008 -0.00043 0.00086 0.00043 1.94881
A2 1.95384 0.00007 0.00055 0.00014 0.00069 1.95453
A3 1.92041 -0.00002 0.00005 -0.00017 -0.00012 1.92029
A4 1.84296 -0.00007 -0.00075 0.00023 -0.00051 1.84244
A5 1.92441 -0.00001 -0.00048 0.00010 -0.00039 1.92403
A6 1.87109 -0.00005 0.00108 -0.00123 -0.00015 1.87095
A7 1.92508 0.00003 -0.00034 0.00021 -0.00013 1.92494
A8 1.93025 0.00009 -0.00017 0.00054 0.00037 1.93062
A9 1.92144 0.00002 -0.00001 0.00014 0.00014 1.92158
A10 1.88286 -0.00007 -0.00004 -0.00043 -0.00046 1.88240
A11 1.89864 -0.00003 0.00045 -0.00026 0.00019 1.89882
A12 1.90482 -0.00005 0.00013 -0.00024 -0.00011 1.90471
A13 1.91183 -0.00002 0.00016 -0.00006 0.00010 1.91192
A14 1.86477 -0.00001 0.00017 -0.00010 0.00006 1.86483
A15 2.08515 -0.00005 0.00039 -0.00028 0.00011 2.08526
A16 2.33327 0.00006 -0.00055 0.00038 -0.00018 2.33310
A17 1.88552 0.00005 0.00032 -0.00000 0.00032 1.88584
A18 2.10041 -0.00003 0.00019 -0.00010 0.00009 2.10050
A19 2.29723 -0.00002 -0.00049 0.00010 -0.00040 2.29683
A20 2.20899 0.00002 -0.00030 0.00008 -0.00025 2.20874
A21 2.18753 0.00003 -0.00000 0.00014 0.00011 2.18763
A22 1.88357 -0.00005 -0.00021 -0.00012 -0.00034 1.88323
A23 1.93403 0.00011 -0.00015 0.00042 0.00027 1.93430
A24 2.08808 -0.00025 0.00071 -0.00145 -0.00075 2.08733
A25 2.26078 0.00014 -0.00055 0.00103 0.00048 2.26126
A26 1.85681 -0.00010 -0.00013 -0.00020 -0.00033 1.85649
A27 2.21298 0.00006 -0.00015 0.00022 0.00008 2.21306
A28 2.21331 0.00004 0.00027 -0.00003 0.00024 2.21355
A29 2.09310 -0.00004 -0.00017 0.00000 -0.00017 2.09294
A30 2.09883 -0.00013 -0.00011 -0.00034 -0.00044 2.09839
A31 2.09125 0.00017 0.00028 0.00033 0.00061 2.09186
A32 2.09815 0.00006 -0.00013 0.00013 0.00001 2.09815
A33 2.11145 0.00024 -0.00013 0.00082 0.00068 2.11213
A34 2.07359 -0.00030 0.00026 -0.00095 -0.00069 2.07290
A35 2.11314 0.00014 -0.00024 0.00040 0.00016 2.11330
A36 2.07534 -0.00030 0.00030 -0.00096 -0.00066 2.07468
A37 2.09470 0.00016 -0.00005 0.00055 0.00050 2.09520
A38 2.07635 -0.00007 -0.00003 -0.00017 -0.00019 2.07615
A39 2.12145 -0.00009 0.00004 -0.00027 -0.00023 2.12121
A40 2.08535 0.00016 -0.00001 0.00043 0.00042 2.08577
D1 1.08396 0.00001 0.00037 0.00037 0.00074 1.08470
D2 -3.11783 0.00000 -0.00001 0.00032 0.00031 -3.11752
D3 -1.01142 0.00001 0.00004 0.00046 0.00050 -1.01092
D4 -3.13733 0.00002 -0.00050 0.00133 0.00084 -3.13649
D5 -1.05593 0.00001 -0.00087 0.00128 0.00041 -1.05552
D6 1.05048 0.00002 -0.00083 0.00143 0.00060 1.05108
D7 -1.05861 -0.00002 0.00125 -0.00023 0.00102 -1.05759
D8 1.02279 -0.00002 0.00087 -0.00028 0.00059 1.02338
D9 3.12919 -0.00002 0.00092 -0.00013 0.00078 3.12998
D10 -0.95247 0.00011 0.01593 0.00214 0.01807 -0.93440
D11 -3.07966 0.00002 0.01598 0.00133 0.01731 -3.06236
D12 1.18781 0.00013 0.01535 0.00259 0.01794 1.20575
D13 1.45568 -0.00005 -0.00956 0.00073 -0.00883 1.44686
D14 -1.59101 -0.00004 -0.00099 -0.00077 -0.00176 -1.59277
D15 -2.70384 0.00004 -0.01024 0.00201 -0.00823 -2.71207
D16 0.53266 0.00005 -0.00168 0.00051 -0.00117 0.53149
D17 -0.65190 -0.00003 -0.01065 0.00166 -0.00900 -0.66090
D18 2.58460 -0.00002 -0.00209 0.00015 -0.00193 2.58266
D19 0.00783 0.00000 -0.00001 0.00033 0.00032 0.00814
D20 -3.12651 0.00000 -0.00166 0.00057 -0.00109 -3.12760
D21 -3.13443 0.00001 0.00096 0.00010 0.00106 -3.13338
D22 0.01442 0.00000 -0.00068 0.00033 -0.00035 0.01407
D23 -0.00048 -0.00000 0.00048 -0.00028 0.00021 -0.00027
D24 -3.12880 0.00000 0.00084 -0.00021 0.00063 -3.12817
D25 -3.14127 -0.00000 -0.00069 0.00001 -0.00068 3.14124
D26 0.01360 0.00000 -0.00033 0.00008 -0.00026 0.01334
D27 -0.00724 -0.00000 0.00007 -0.00012 -0.00005 -0.00729
D28 3.13749 0.00000 -0.00035 0.00012 -0.00022 3.13726
D29 3.13347 0.00000 0.00136 -0.00043 0.00093 3.13440
D30 -0.00499 0.00000 0.00094 -0.00019 0.00075 -0.00424
D31 -3.07241 -0.00000 0.00688 -0.00156 0.00532 -3.06709
D32 -0.01215 -0.00000 -0.00045 -0.00026 -0.00071 -0.01286
D33 0.06081 0.00000 0.00878 -0.00183 0.00694 0.06775
D34 3.12107 -0.00000 0.00145 -0.00054 0.00091 3.12197
D35 -0.01186 -0.00000 0.00116 -0.00048 0.00069 -0.01117
D36 3.11977 -0.00000 0.00070 -0.00056 0.00014 3.11991
D37 3.13897 -0.00001 -0.00093 -0.00017 -0.00110 3.13786
D38 -0.01259 -0.00001 -0.00139 -0.00026 -0.00165 -0.01424
D39 3.07375 0.00000 -0.00645 0.00136 -0.00509 3.06866
D40 -0.09151 -0.00000 -0.00628 0.00100 -0.00528 -0.09679
D41 0.01223 0.00000 0.00079 0.00009 0.00087 0.01311
D42 3.13016 -0.00000 0.00095 -0.00027 0.00068 3.13084
D43 -0.00714 -0.00000 -0.00078 0.00012 -0.00066 -0.00780
D44 3.12118 -0.00001 -0.00114 0.00005 -0.00109 3.12009
D45 -3.12206 0.00001 -0.00100 0.00057 -0.00042 -3.12248
D46 0.00626 0.00001 -0.00136 0.00051 -0.00085 0.00541
D47 -0.00228 0.00000 0.00005 0.00005 0.00010 -0.00218
D48 -3.14008 0.00000 0.00018 -0.00014 0.00004 -3.14004
D49 3.13619 -0.00000 0.00047 -0.00019 0.00028 3.13647
D50 -0.00161 -0.00000 0.00060 -0.00038 0.00022 -0.00139
D51 0.00487 -0.00000 0.00045 -0.00020 0.00025 0.00512
D52 -3.13387 0.00001 -0.00030 0.00060 0.00030 -3.13357
D53 -3.14043 0.00000 0.00032 -0.00001 0.00031 -3.14012
D54 0.00402 0.00001 -0.00043 0.00079 0.00036 0.00437
D55 0.00225 0.00000 -0.00105 0.00041 -0.00064 0.00162
D56 -3.12959 0.00001 -0.00060 0.00050 -0.00010 -3.12969
D57 3.14097 -0.00001 -0.00029 -0.00040 -0.00069 3.14027
D58 0.00913 -0.00000 0.00016 -0.00031 -0.00015 0.00897
Item Value Threshold Converged?
Maximum Force 0.000436 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.033697 0.001800 NO
RMS Displacement 0.005122 0.001200 NO
Predicted change in Energy=-3.907837D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.045662 -4.851598 2.134244
2 6 0 7.242374 -4.617640 3.626238
3 8 0 6.908852 -6.208147 1.839468
4 6 0 4.343274 -2.695717 0.949561
5 6 0 5.689398 -2.909489 1.270611
6 7 0 5.834731 -4.221646 1.640369
7 6 0 4.597597 -4.820562 1.569794
8 6 0 3.664142 -3.943802 1.151834
9 1 0 7.873223 -4.430508 1.581371
10 1 0 8.157576 -5.095675 3.965236
11 1 0 7.322429 -3.558709 3.838896
12 1 0 4.498346 -5.855495 1.811681
13 1 0 2.626066 -4.141695 0.989586
14 1 0 6.407159 -5.029273 4.181116
15 1 0 7.641648 -6.686633 2.201772
16 6 0 3.931435 -1.434779 0.530093
17 6 0 4.836307 -0.417475 0.443018
18 6 0 6.175046 -0.636949 0.776225
19 6 0 6.606925 -1.865346 1.187535
20 9 0 7.886379 -2.035905 1.510231
21 9 0 2.664741 -1.217587 0.218467
22 9 0 4.468332 0.789869 0.048590
23 9 0 7.026359 0.368763 0.691064
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522984 0.000000
3 O 1.394931 2.415263 0.000000
4 C 3.654340 4.388982 4.439740 0.000000
5 C 2.521329 3.298256 3.562556 1.400293 0.000000
6 N 1.451588 2.466160 2.267060 2.242792 1.370984
7 C 2.512486 3.356335 2.709246 2.228080 2.221202
8 C 3.636468 4.402326 4.015998 1.435219 2.277185
9 H 1.080667 2.148131 2.038781 3.983619 2.679396
10 H 2.156029 1.086753 2.704773 5.422452 4.258206
11 H 2.157313 1.083035 3.344888 4.238912 3.111971
12 H 2.756932 3.514911 2.436324 3.278948 3.223401
13 H 4.620285 5.337486 4.830608 2.245275 3.313805
14 H 2.151498 1.083936 2.669223 4.488658 3.671472
15 H 1.930573 2.543474 0.947208 5.326792 4.352603
16 C 4.893502 5.538866 5.776203 1.391233 2.411135
17 C 5.234782 5.793395 6.306932 2.385382 2.760943
18 C 4.512811 5.010755 5.719022 2.761151 2.375861
19 C 3.163297 3.731781 4.401829 2.422862 1.392477
20 F 3.004052 3.399644 4.297855 3.647368 2.376404
21 F 6.005723 6.642890 6.748763 2.353049 3.621890
22 F 6.543603 7.052377 7.624671 3.602318 4.082841
23 F 5.416208 5.790174 6.677453 4.081274 3.587517
6 7 8 9 10
6 N 0.000000
7 C 1.376293 0.000000
8 C 2.242169 1.347122 0.000000
9 H 2.050013 3.298788 4.258843 0.000000
10 H 3.400668 4.299683 5.425218 2.491208 0.000000
11 H 2.736101 3.763748 4.555399 2.481899 1.753766
12 H 2.117720 1.067448 2.187662 3.670617 4.313362
13 H 3.274972 2.164356 1.069153 5.288315 6.353123
14 H 2.726781 3.183877 4.228350 3.044099 1.764928
15 H 3.107456 3.625998 4.944294 2.351303 2.430461
16 C 3.552728 3.603926 2.598693 5.061350 6.562212
17 C 4.111230 4.551240 3.783037 5.159761 6.732191
18 C 3.703054 4.541004 4.169053 4.233575 5.829276
19 C 2.520613 3.593998 3.602947 2.887676 4.533780
20 F 3.000609 4.309751 4.647129 2.395695 3.932275
21 F 4.592930 4.306211 3.049955 6.269661 7.697342
22 F 5.432871 5.814441 4.926613 6.418336 7.974350
23 F 4.836632 5.796563 5.487716 4.954071 6.469925
11 12 13 14 15
11 H 0.000000
12 H 4.166566 0.000000
13 H 5.523971 2.668029 0.000000
14 H 1.765614 3.152846 5.026959 0.000000
15 H 3.544853 3.274646 5.753448 2.861575 0.000000
16 C 5.192118 4.637520 3.040151 5.690305 6.643957
17 C 5.251679 5.617786 4.365056 6.140817 7.089816
18 C 4.385559 5.578237 4.992397 5.562345 6.386062
19 C 3.226320 4.555980 4.590009 4.360260 5.034296
20 F 2.838953 5.114578 5.690019 4.275742 4.708226
21 F 6.346843 5.235516 3.024323 6.651108 7.655950
22 F 6.436025 6.875337 5.347873 7.395894 8.402631
23 F 5.041977 6.810875 6.308401 6.457760 7.241507
16 17 18 19 20
16 C 0.000000
17 C 1.364287 0.000000
18 C 2.393930 1.396931 0.000000
19 C 2.788523 2.405353 1.365524 0.000000
20 F 4.118690 3.614029 2.329057 1.330499 0.000000
21 F 1.322421 2.325145 3.601454 4.110900 5.440938
22 F 2.338624 1.322369 2.340541 3.594571 4.669523
23 F 3.585697 2.340091 1.320395 2.326725 2.681995
21 22 23
21 F 0.000000
22 F 2.704012 0.000000
23 F 4.665143 2.670881 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.792997 -0.450227 -0.167683
2 6 0 -3.175388 -0.920930 1.229348
3 8 0 -3.824783 0.271269 -0.768261
4 6 0 0.435303 1.253403 0.005278
5 6 0 -0.330184 0.085696 -0.101069
6 7 0 -1.651997 0.446843 -0.145578
7 6 0 -1.719225 1.818288 -0.051766
8 6 0 -0.486024 2.353457 0.035118
9 1 0 -2.521943 -1.296864 -0.782157
10 1 0 -4.027524 -1.593604 1.180313
11 1 0 -2.354621 -1.457727 1.688865
12 1 0 -2.670172 2.302503 -0.077874
13 1 0 -0.241302 3.392231 0.099511
14 1 0 -3.436241 -0.071557 1.850185
15 1 0 -4.622005 -0.239866 -0.748708
16 6 0 1.822380 1.160175 0.058728
17 6 0 2.424243 -0.063431 0.015983
18 6 0 1.652138 -1.223736 -0.078693
19 6 0 0.289272 -1.160912 -0.136201
20 9 0 -0.415973 -2.286553 -0.212278
21 9 0 2.559968 2.253628 0.154241
22 9 0 3.740701 -0.177411 0.067054
23 9 0 2.261854 -2.394537 -0.108935
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9028255 0.3983783 0.2887593
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.8819956164 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 -0.000205 -0.000165 -0.000096 Ang= -0.03 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.764266655 A.U. after 10 cycles
NFock= 10 Conv=0.82D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000384041 -0.000450901 0.000289766
2 6 -0.000056720 0.000028099 -0.000196229
3 8 0.000031155 0.000149490 -0.000165267
4 6 -0.000625134 -0.000251945 -0.000100490
5 6 0.000556506 -0.000181641 0.000088120
6 7 -0.000459214 0.000264957 -0.000030387
7 6 0.000030544 -0.000163841 0.000044888
8 6 -0.000055587 0.000380934 -0.000099110
9 1 -0.000037255 0.000058505 -0.000052040
10 1 0.000036435 -0.000002963 0.000039027
11 1 0.000009752 -0.000002914 0.000031677
12 1 0.000105769 0.000007644 0.000005480
13 1 -0.000008413 -0.000022096 0.000020736
14 1 0.000009901 0.000007945 0.000020102
15 1 0.000035088 -0.000076753 0.000131066
16 6 0.000111321 0.000328588 -0.000091551
17 6 -0.000399379 -0.000144460 -0.000025238
18 6 0.000252488 -0.000252416 0.000103298
19 6 0.000092120 0.000299082 -0.000003102
20 9 -0.000039348 -0.000046709 -0.000000915
21 9 -0.000008336 -0.000041660 0.000017050
22 9 0.000100654 0.000048546 0.000007281
23 9 -0.000066389 0.000064510 -0.000034163
-------------------------------------------------------------------
Cartesian Forces: Max 0.000625134 RMS 0.000187860
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000529284 RMS 0.000090280
Search for a local minimum.
Step number 9 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7 8 9
DE= -4.73D-06 DEPred=-3.91D-06 R= 1.21D+00
TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 9.2972D-01 1.0981D-01
Trust test= 1.21D+00 RLast= 3.66D-02 DXMaxT set to 5.53D-01
ITU= 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00223 0.00281 0.01279 0.01428 0.01458
Eigenvalues --- 0.01617 0.01813 0.01910 0.01935 0.02007
Eigenvalues --- 0.02132 0.02178 0.02482 0.02491 0.02524
Eigenvalues --- 0.04852 0.05529 0.05594 0.05613 0.06747
Eigenvalues --- 0.08635 0.15947 0.16000 0.16014 0.16043
Eigenvalues --- 0.16159 0.16465 0.17405 0.18779 0.22318
Eigenvalues --- 0.24390 0.24913 0.24967 0.24999 0.25003
Eigenvalues --- 0.25045 0.25150 0.25656 0.27577 0.29802
Eigenvalues --- 0.31174 0.33820 0.33862 0.33932 0.34189
Eigenvalues --- 0.35635 0.36680 0.37938 0.38496 0.38600
Eigenvalues --- 0.41505 0.42233 0.42920 0.47049 0.49352
Eigenvalues --- 0.54190 0.54683 0.55120 0.56931 0.57060
Eigenvalues --- 0.57273 0.58027 0.74367
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4
RFO step: Lambda=-4.14217073D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.75225 -0.53843 -0.34420 -0.02430 0.08385
RFO-DIIS coefs: 0.07082
Iteration 1 RMS(Cart)= 0.00289428 RMS(Int)= 0.00001633
Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000415
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87802 -0.00010 -0.00001 -0.00028 -0.00029 2.87773
R2 2.63604 -0.00007 -0.00070 0.00034 -0.00037 2.63567
R3 2.74310 0.00050 0.00014 0.00072 0.00086 2.74396
R4 2.04217 0.00002 -0.00022 0.00021 -0.00001 2.04215
R5 2.05366 0.00004 -0.00017 0.00021 0.00004 2.05370
R6 2.04664 0.00000 -0.00029 0.00016 -0.00013 2.04651
R7 2.04834 -0.00000 -0.00022 0.00020 -0.00002 2.04832
R8 1.78996 0.00012 -0.00059 0.00052 -0.00006 1.78990
R9 2.64617 0.00053 -0.00066 0.00105 0.00039 2.64656
R10 2.71217 -0.00019 -0.00020 -0.00012 -0.00031 2.71186
R11 2.62905 0.00014 0.00049 -0.00007 0.00042 2.62947
R12 2.59078 -0.00002 -0.00040 0.00031 -0.00009 2.59070
R13 2.63140 0.00010 0.00029 0.00002 0.00031 2.63171
R14 2.60082 0.00001 -0.00057 0.00040 -0.00017 2.60065
R15 2.54569 0.00027 0.00052 -0.00013 0.00040 2.54609
R16 2.01719 -0.00002 0.00000 -0.00001 -0.00000 2.01718
R17 2.02041 0.00001 0.00010 -0.00006 0.00004 2.02044
R18 2.57813 -0.00017 -0.00066 0.00023 -0.00043 2.57770
R19 2.49901 -0.00000 -0.00050 0.00033 -0.00017 2.49884
R20 2.63982 0.00022 0.00088 -0.00039 0.00049 2.64031
R21 2.49892 0.00001 -0.00035 0.00024 -0.00011 2.49881
R22 2.58047 -0.00013 -0.00063 0.00024 -0.00039 2.58008
R23 2.49518 0.00001 -0.00032 0.00024 -0.00009 2.49510
R24 2.51428 -0.00003 -0.00037 0.00018 -0.00019 2.51409
A1 1.94881 0.00003 0.00050 -0.00008 0.00042 1.94923
A2 1.95453 -0.00005 0.00110 -0.00103 0.00007 1.95461
A3 1.92029 0.00002 0.00004 0.00004 0.00008 1.92037
A4 1.84244 0.00005 -0.00105 0.00094 -0.00011 1.84233
A5 1.92403 -0.00002 -0.00071 0.00060 -0.00011 1.92392
A6 1.87095 -0.00003 0.00005 -0.00044 -0.00040 1.87055
A7 1.92494 0.00003 -0.00005 0.00003 -0.00002 1.92493
A8 1.93062 0.00003 0.00040 -0.00019 0.00021 1.93082
A9 1.92158 0.00002 0.00022 0.00008 0.00030 1.92188
A10 1.88240 -0.00004 -0.00049 0.00010 -0.00039 1.88201
A11 1.89882 -0.00002 0.00007 -0.00003 0.00004 1.89886
A12 1.90471 -0.00003 -0.00017 0.00001 -0.00015 1.90456
A13 1.91192 0.00001 0.00003 0.00012 0.00015 1.91207
A14 1.86483 -0.00002 0.00016 -0.00012 0.00005 1.86488
A15 2.08526 -0.00006 0.00022 -0.00026 -0.00005 2.08521
A16 2.33310 0.00007 -0.00038 0.00038 0.00000 2.33310
A17 1.88584 -0.00005 0.00040 -0.00046 -0.00007 1.88577
A18 2.10050 -0.00003 0.00032 -0.00023 0.00009 2.10058
A19 2.29683 0.00008 -0.00071 0.00069 -0.00001 2.29682
A20 2.20874 -0.00003 0.00018 -0.00045 -0.00025 2.20849
A21 2.18763 0.00001 -0.00011 0.00011 0.00002 2.18765
A22 1.88323 0.00002 -0.00039 0.00043 0.00006 1.88329
A23 1.93430 0.00004 0.00042 -0.00040 0.00002 1.93432
A24 2.08733 -0.00013 -0.00130 0.00056 -0.00073 2.08660
A25 2.26126 0.00008 0.00087 -0.00017 0.00070 2.26196
A26 1.85649 0.00001 -0.00062 0.00055 -0.00006 1.85643
A27 2.21306 0.00002 0.00027 -0.00013 0.00014 2.21320
A28 2.21355 -0.00003 0.00034 -0.00043 -0.00009 2.21346
A29 2.09294 -0.00003 -0.00038 0.00023 -0.00015 2.09279
A30 2.09839 -0.00004 -0.00089 0.00048 -0.00041 2.09798
A31 2.09186 0.00007 0.00127 -0.00071 0.00055 2.09241
A32 2.09815 0.00007 0.00005 0.00008 0.00013 2.09828
A33 2.11213 0.00010 0.00126 -0.00055 0.00071 2.11284
A34 2.07290 -0.00018 -0.00131 0.00047 -0.00084 2.07206
A35 2.11330 0.00010 0.00028 -0.00005 0.00022 2.11352
A36 2.07468 -0.00017 -0.00121 0.00043 -0.00078 2.07390
A37 2.09520 0.00007 0.00093 -0.00038 0.00055 2.09576
A38 2.07615 -0.00005 -0.00048 0.00024 -0.00024 2.07591
A39 2.12121 -0.00004 -0.00043 0.00018 -0.00025 2.12096
A40 2.08577 0.00009 0.00091 -0.00042 0.00049 2.08626
D1 1.08470 -0.00001 0.00041 0.00008 0.00049 1.08518
D2 -3.11752 -0.00002 0.00002 0.00009 0.00012 -3.11740
D3 -1.01092 -0.00001 0.00022 0.00004 0.00026 -1.01066
D4 -3.13649 0.00004 0.00015 0.00053 0.00068 -3.13581
D5 -1.05552 0.00004 -0.00024 0.00054 0.00031 -1.05521
D6 1.05108 0.00004 -0.00004 0.00049 0.00045 1.05153
D7 -1.05759 -0.00002 0.00095 -0.00067 0.00028 -1.05731
D8 1.02338 -0.00003 0.00056 -0.00065 -0.00009 1.02329
D9 3.12998 -0.00002 0.00075 -0.00070 0.00005 3.13003
D10 -0.93440 0.00004 0.01315 0.00121 0.01435 -0.92005
D11 -3.06236 0.00006 0.01218 0.00191 0.01409 -3.04827
D12 1.20575 0.00008 0.01304 0.00163 0.01467 1.22042
D13 1.44686 -0.00000 -0.00499 0.00136 -0.00364 1.44322
D14 -1.59277 -0.00002 -0.00136 0.00016 -0.00120 -1.59397
D15 -2.71207 0.00004 -0.00442 0.00127 -0.00315 -2.71522
D16 0.53149 0.00001 -0.00079 0.00008 -0.00071 0.53078
D17 -0.66090 0.00003 -0.00574 0.00222 -0.00352 -0.66442
D18 2.58266 0.00000 -0.00211 0.00102 -0.00108 2.58158
D19 0.00814 0.00001 -0.00007 0.00031 0.00025 0.00839
D20 -3.12760 0.00001 -0.00101 0.00065 -0.00035 -3.12795
D21 -3.13338 0.00000 0.00071 -0.00018 0.00053 -3.13285
D22 0.01407 0.00000 -0.00023 0.00016 -0.00008 0.01399
D23 -0.00027 -0.00002 0.00026 -0.00034 -0.00007 -0.00034
D24 -3.12817 -0.00001 0.00058 -0.00038 0.00019 -3.12797
D25 3.14124 -0.00001 -0.00067 0.00026 -0.00041 3.14083
D26 0.01334 0.00000 -0.00036 0.00022 -0.00014 0.01320
D27 -0.00729 -0.00000 -0.00001 -0.00010 -0.00010 -0.00739
D28 3.13726 0.00001 -0.00021 0.00023 0.00002 3.13729
D29 3.13440 -0.00001 0.00102 -0.00075 0.00026 3.13466
D30 -0.00424 -0.00000 0.00082 -0.00043 0.00039 -0.00385
D31 -3.06709 -0.00002 0.00294 -0.00119 0.00176 -3.06533
D32 -0.01286 -0.00000 -0.00015 -0.00018 -0.00033 -0.01319
D33 0.06775 -0.00003 0.00404 -0.00159 0.00245 0.07020
D34 3.12197 -0.00001 0.00095 -0.00058 0.00037 3.12234
D35 -0.01117 -0.00001 0.00042 -0.00024 0.00019 -0.01099
D36 3.11991 0.00000 0.00022 0.00013 0.00035 3.12026
D37 3.13786 -0.00001 -0.00078 0.00020 -0.00058 3.13728
D38 -0.01424 0.00000 -0.00099 0.00057 -0.00042 -0.01466
D39 3.06866 0.00001 -0.00272 0.00093 -0.00178 3.06688
D40 -0.09679 0.00001 -0.00276 0.00076 -0.00199 -0.09878
D41 0.01311 -0.00001 0.00033 -0.00004 0.00029 0.01340
D42 3.13084 -0.00001 0.00029 -0.00021 0.00009 3.13093
D43 -0.00780 0.00001 -0.00037 0.00024 -0.00013 -0.00794
D44 3.12009 0.00001 -0.00068 0.00029 -0.00040 3.11969
D45 -3.12248 0.00002 -0.00029 0.00041 0.00013 -3.12236
D46 0.00541 0.00001 -0.00060 0.00046 -0.00014 0.00527
D47 -0.00218 0.00000 0.00006 0.00011 0.00017 -0.00200
D48 -3.14004 0.00000 0.00001 0.00012 0.00014 -3.13990
D49 3.13647 -0.00001 0.00026 -0.00021 0.00004 3.13651
D50 -0.00139 -0.00001 0.00021 -0.00020 0.00001 -0.00139
D51 0.00512 -0.00000 0.00013 -0.00019 -0.00006 0.00506
D52 -3.13357 -0.00000 -0.00009 -0.00020 -0.00030 -3.13387
D53 -3.14012 -0.00000 0.00019 -0.00021 -0.00002 -3.14014
D54 0.00437 -0.00000 -0.00004 -0.00022 -0.00026 0.00411
D55 0.00162 0.00001 -0.00037 0.00026 -0.00012 0.00150
D56 -3.12969 -0.00000 -0.00016 -0.00011 -0.00027 -3.12996
D57 3.14027 0.00001 -0.00015 0.00027 0.00012 3.14039
D58 0.00897 -0.00000 0.00006 -0.00010 -0.00004 0.00894
Item Value Threshold Converged?
Maximum Force 0.000529 0.000450 NO
RMS Force 0.000090 0.000300 YES
Maximum Displacement 0.022025 0.001800 NO
RMS Displacement 0.002894 0.001200 NO
Predicted change in Energy=-2.067331D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.046236 -4.852217 2.133068
2 6 0 7.243256 -4.616006 3.624509
3 8 0 6.909046 -6.208874 1.839897
4 6 0 4.343125 -2.695905 0.949501
5 6 0 5.689544 -2.909832 1.270110
6 7 0 5.835119 -4.222402 1.638135
7 6 0 4.598101 -4.821332 1.567398
8 6 0 3.664249 -3.944137 1.150562
9 1 0 7.873639 -4.432007 1.579300
10 1 0 8.158692 -5.093305 3.963970
11 1 0 7.323474 -3.556871 3.835727
12 1 0 4.499835 -5.856595 1.808259
13 1 0 2.626200 -4.142170 0.988182
14 1 0 6.408328 -5.026726 4.180473
15 1 0 7.635112 -6.688921 2.213427
16 6 0 3.931062 -1.434456 0.531051
17 6 0 4.835833 -0.417304 0.444763
18 6 0 6.174915 -0.637063 0.777480
19 6 0 6.607166 -1.865510 1.187566
20 9 0 7.886616 -2.036714 1.509519
21 9 0 2.664251 -1.217605 0.220045
22 9 0 4.468765 0.790686 0.051654
23 9 0 7.025437 0.369266 0.692402
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522830 0.000000
3 O 1.394736 2.415320 0.000000
4 C 3.654767 4.387848 4.440463 0.000000
5 C 2.521541 3.296702 3.563077 1.400500 0.000000
6 N 1.452044 2.466467 2.267179 2.242868 1.370939
7 C 2.512828 3.357188 2.709243 2.228059 2.221139
8 C 3.636999 4.402398 4.016581 1.435055 2.277257
9 H 1.080662 2.148051 2.038530 3.984373 2.680091
10 H 2.155896 1.086772 2.705143 5.421541 4.256892
11 H 2.157273 1.082965 3.344878 4.237221 3.109786
12 H 2.756526 3.516274 2.435036 3.279022 3.223108
13 H 4.620785 5.337784 4.831093 2.245219 3.313943
14 H 2.151570 1.083924 2.669549 4.487424 3.669891
15 H 1.930469 2.538047 0.947175 5.327181 4.353916
16 C 4.894064 5.537361 5.777243 1.391456 2.411473
17 C 5.234951 5.790990 6.307686 2.385277 2.760927
18 C 4.512687 5.007885 5.719507 2.761137 2.375658
19 C 3.163412 3.729414 4.402440 2.423244 1.392642
20 F 3.003682 3.397034 4.297872 3.647531 2.376294
21 F 6.005985 6.641294 6.749443 2.352891 3.621971
22 F 6.543546 7.049497 7.625393 3.602531 4.082740
23 F 5.416626 5.787714 6.678489 4.081197 3.587595
6 7 8 9 10
6 N 0.000000
7 C 1.376203 0.000000
8 C 2.242283 1.347331 0.000000
9 H 2.050112 3.298616 4.259201 0.000000
10 H 3.401026 4.300621 5.425483 2.491028 0.000000
11 H 2.736337 3.764549 4.555217 2.481936 1.753473
12 H 2.117195 1.067446 2.188210 3.669391 4.314735
13 H 3.275063 2.164519 1.069173 5.288577 6.353616
14 H 2.727451 3.185478 4.228750 3.044163 1.764960
15 H 3.107193 3.623351 4.942799 2.356410 2.425804
16 C 3.552986 3.604148 2.598747 5.062416 6.560866
17 C 4.111141 4.551076 3.782766 5.160745 6.729874
18 C 3.702815 4.540751 4.168858 4.234404 5.826421
19 C 2.520716 3.594092 3.603168 2.888654 4.531481
20 F 3.000402 4.309498 4.647095 2.396344 3.929517
21 F 4.592841 4.306041 3.049564 6.270382 7.695903
22 F 5.432761 5.814546 4.926803 6.418987 7.971394
23 F 4.836805 5.796541 5.487526 4.955629 6.467389
11 12 13 14 15
11 H 0.000000
12 H 4.168008 0.000000
13 H 5.524080 2.668761 0.000000
14 H 1.765450 3.155698 5.027688 0.000000
15 H 3.541004 3.269080 5.751205 2.852571 0.000000
16 C 5.189796 4.637896 3.040288 5.688544 6.645282
17 C 5.248226 5.617643 4.364907 6.138000 7.092060
18 C 4.381477 5.577806 4.992349 5.559135 6.388982
19 C 3.222818 4.555751 4.590319 4.357788 5.037296
20 F 2.835356 5.113807 5.690053 4.273113 4.711875
21 F 6.344579 5.235650 3.023998 6.649249 7.656261
22 F 6.431937 6.875534 5.348382 7.392654 8.404970
23 F 5.038241 6.810664 6.308235 6.454781 7.245911
16 17 18 19 20
16 C 0.000000
17 C 1.364058 0.000000
18 C 2.394043 1.397189 0.000000
19 C 2.788969 2.405552 1.365318 0.000000
20 F 4.119043 3.614343 2.329125 1.330397 0.000000
21 F 1.322331 2.325241 3.601740 4.111260 5.441211
22 F 2.338846 1.322313 2.340137 3.594221 4.669182
23 F 3.585331 2.339740 1.320349 2.326878 2.682919
21 22 23
21 F 0.000000
22 F 2.705153 0.000000
23 F 4.664892 2.669217 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793274 -0.450438 -0.167803
2 6 0 -3.172836 -0.922665 1.229318
3 8 0 -3.825946 0.271328 -0.766077
4 6 0 0.435255 1.253673 0.005208
5 6 0 -0.330303 0.085802 -0.101561
6 7 0 -1.652005 0.447062 -0.147046
7 6 0 -1.719262 1.818401 -0.053020
8 6 0 -0.485921 2.353652 0.034603
9 1 0 -2.522900 -1.296271 -0.783671
10 1 0 -4.024559 -1.595955 1.181128
11 1 0 -2.351169 -1.459573 1.686926
12 1 0 -2.670528 2.301947 -0.079784
13 1 0 -0.241314 3.392475 0.098972
14 1 0 -3.433087 -0.074251 1.851696
15 1 0 -4.626036 -0.234634 -0.734482
16 6 0 1.822536 1.160373 0.059026
17 6 0 2.424082 -0.063136 0.016350
18 6 0 1.651798 -1.223591 -0.078834
19 6 0 0.289150 -1.160988 -0.136839
20 9 0 -0.416371 -2.286284 -0.213693
21 9 0 2.559638 2.254009 0.154945
22 9 0 3.740363 -0.178306 0.067847
23 9 0 2.262354 -2.393897 -0.109269
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9028349 0.3984221 0.2887690
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.9011759684 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000102 -0.000068 -0.000031 Ang= -0.01 deg.
ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -909.764269550 A.U. after 11 cycles
NFock= 11 Conv=0.41D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000194463 -0.000255111 0.000065829
2 6 -0.000030285 0.000011159 -0.000096655
3 8 -0.000009149 0.000068119 -0.000137005
4 6 -0.000359089 -0.000135540 -0.000085350
5 6 0.000360479 -0.000117442 -0.000022332
6 7 -0.000280622 0.000237108 0.000128606
7 6 -0.000017179 -0.000120497 0.000008809
8 6 0.000040039 0.000182334 -0.000036532
9 1 -0.000009387 0.000054748 -0.000024714
10 1 0.000038617 -0.000017502 0.000032848
11 1 0.000000900 0.000033174 0.000011375
12 1 0.000009719 0.000023160 -0.000008539
13 1 0.000005447 -0.000011574 0.000025362
14 1 -0.000016105 -0.000006516 0.000014770
15 1 0.000071958 -0.000089058 0.000111318
16 6 0.000106125 0.000092554 -0.000005258
17 6 -0.000124858 -0.000106560 0.000021097
18 6 0.000062587 -0.000136712 0.000022811
19 6 -0.000026773 0.000142940 0.000007693
20 9 0.000045355 -0.000009273 0.000014212
21 9 -0.000082543 0.000032525 -0.000022073
22 9 -0.000018035 0.000069411 -0.000026222
23 9 0.000038336 0.000058555 -0.000000049
-------------------------------------------------------------------
Cartesian Forces: Max 0.000360479 RMS 0.000107061
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000298675 RMS 0.000051480
Search for a local minimum.
Step number 10 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7 8 9 10
DE= -2.89D-06 DEPred=-2.07D-06 R= 1.40D+00
TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 9.2972D-01 7.8549D-02
Trust test= 1.40D+00 RLast= 2.62D-02 DXMaxT set to 5.53D-01
ITU= 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00194 0.00281 0.01192 0.01341 0.01447
Eigenvalues --- 0.01616 0.01818 0.01911 0.01935 0.02004
Eigenvalues --- 0.02133 0.02179 0.02483 0.02486 0.02524
Eigenvalues --- 0.04859 0.05525 0.05585 0.05616 0.06748
Eigenvalues --- 0.08633 0.15827 0.15999 0.16012 0.16130
Eigenvalues --- 0.16204 0.16506 0.18578 0.18738 0.22505
Eigenvalues --- 0.24543 0.24907 0.24954 0.25000 0.25023
Eigenvalues --- 0.25068 0.25242 0.25777 0.27656 0.29021
Eigenvalues --- 0.31667 0.33821 0.33880 0.33932 0.34463
Eigenvalues --- 0.35753 0.36733 0.37867 0.38460 0.38515
Eigenvalues --- 0.40122 0.42263 0.42685 0.47166 0.49288
Eigenvalues --- 0.54086 0.54402 0.55114 0.56954 0.57104
Eigenvalues --- 0.57295 0.58702 0.67217
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4
RFO step: Lambda=-2.29704268D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.97052 -0.74638 -0.37448 -0.00832 0.06985
RFO-DIIS coefs: 0.05486 0.03397
Iteration 1 RMS(Cart)= 0.00155368 RMS(Int)= 0.00000969
Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000454
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87773 -0.00003 -0.00049 0.00028 -0.00021 2.87752
R2 2.63567 0.00002 -0.00068 0.00044 -0.00024 2.63543
R3 2.74396 0.00028 0.00139 -0.00049 0.00090 2.74487
R4 2.04215 0.00003 -0.00011 0.00013 0.00001 2.04217
R5 2.05370 0.00005 -0.00000 0.00013 0.00012 2.05382
R6 2.04651 0.00003 -0.00019 0.00019 -0.00000 2.04650
R7 2.04832 0.00002 -0.00013 0.00016 0.00004 2.04835
R8 1.78990 0.00014 -0.00020 0.00031 0.00012 1.79002
R9 2.64656 0.00030 0.00090 -0.00034 0.00056 2.64712
R10 2.71186 -0.00012 -0.00062 0.00019 -0.00043 2.71143
R11 2.62947 0.00007 0.00060 -0.00028 0.00031 2.62978
R12 2.59070 0.00000 -0.00037 0.00024 -0.00013 2.59056
R13 2.63171 0.00006 0.00037 -0.00012 0.00025 2.63196
R14 2.60065 0.00005 -0.00045 0.00035 -0.00011 2.60054
R15 2.54609 0.00008 0.00076 -0.00050 0.00026 2.54635
R16 2.01718 -0.00003 0.00002 -0.00007 -0.00005 2.01713
R17 2.02044 -0.00001 0.00009 -0.00008 0.00001 2.02045
R18 2.57770 -0.00007 -0.00068 0.00033 -0.00034 2.57735
R19 2.49884 0.00009 -0.00032 0.00036 0.00003 2.49888
R20 2.64031 0.00011 0.00074 -0.00030 0.00044 2.64075
R21 2.49881 0.00008 -0.00021 0.00025 0.00004 2.49885
R22 2.58008 -0.00005 -0.00060 0.00029 -0.00030 2.57977
R23 2.49510 0.00007 -0.00020 0.00025 0.00005 2.49515
R24 2.51409 0.00005 -0.00031 0.00028 -0.00003 2.51405
A1 1.94923 0.00001 0.00073 -0.00028 0.00045 1.94968
A2 1.95461 -0.00008 0.00023 -0.00045 -0.00022 1.95439
A3 1.92037 0.00002 0.00017 -0.00010 0.00006 1.92044
A4 1.84233 0.00007 -0.00035 0.00053 0.00018 1.84251
A5 1.92392 -0.00002 -0.00012 0.00004 -0.00007 1.92385
A6 1.87055 -0.00001 -0.00073 0.00030 -0.00044 1.87011
A7 1.92493 0.00003 0.00008 0.00008 0.00015 1.92508
A8 1.93082 0.00000 0.00038 -0.00031 0.00007 1.93089
A9 1.92188 -0.00000 0.00042 -0.00027 0.00015 1.92203
A10 1.88201 -0.00001 -0.00051 0.00028 -0.00024 1.88177
A11 1.89886 -0.00001 -0.00013 0.00013 -0.00000 1.89886
A12 1.90456 -0.00000 -0.00026 0.00012 -0.00014 1.90442
A13 1.91207 0.00001 0.00007 0.00009 0.00016 1.91223
A14 1.86488 -0.00001 0.00006 -0.00004 0.00002 1.86489
A15 2.08521 -0.00003 -0.00012 0.00006 -0.00006 2.08515
A16 2.33310 0.00004 0.00006 -0.00001 0.00005 2.33315
A17 1.88577 -0.00005 -0.00009 -0.00006 -0.00015 1.88561
A18 2.10058 -0.00003 0.00015 -0.00014 0.00002 2.10060
A19 2.29682 0.00008 -0.00007 0.00020 0.00013 2.29696
A20 2.20849 -0.00002 0.00001 -0.00018 -0.00014 2.20836
A21 2.18765 0.00001 -0.00011 0.00015 0.00007 2.18773
A22 1.88329 0.00001 0.00006 0.00006 0.00013 1.88342
A23 1.93432 0.00001 0.00020 -0.00025 -0.00005 1.93427
A24 2.08660 -0.00001 -0.00146 0.00110 -0.00035 2.08624
A25 2.26196 0.00000 0.00125 -0.00085 0.00040 2.26236
A26 1.85643 0.00004 -0.00024 0.00029 0.00006 1.85649
A27 2.21320 -0.00000 0.00032 -0.00019 0.00013 2.21333
A28 2.21346 -0.00004 -0.00008 -0.00011 -0.00019 2.21327
A29 2.09279 -0.00001 -0.00023 0.00013 -0.00009 2.09270
A30 2.09798 0.00003 -0.00074 0.00058 -0.00016 2.09782
A31 2.09241 -0.00002 0.00096 -0.00071 0.00025 2.09266
A32 2.09828 0.00004 0.00020 -0.00008 0.00012 2.09840
A33 2.11284 -0.00002 0.00126 -0.00091 0.00034 2.11319
A34 2.07206 -0.00002 -0.00146 0.00099 -0.00046 2.07160
A35 2.11352 0.00004 0.00042 -0.00025 0.00016 2.11368
A36 2.07390 -0.00003 -0.00136 0.00092 -0.00044 2.07346
A37 2.09576 -0.00001 0.00094 -0.00067 0.00028 2.09603
A38 2.07591 -0.00001 -0.00042 0.00028 -0.00015 2.07576
A39 2.12096 0.00000 -0.00043 0.00029 -0.00014 2.12083
A40 2.08626 0.00001 0.00086 -0.00057 0.00029 2.08655
D1 1.08518 -0.00002 0.00055 -0.00040 0.00015 1.08534
D2 -3.11740 -0.00001 0.00020 -0.00020 -0.00000 -3.11740
D3 -1.01066 -0.00002 0.00040 -0.00043 -0.00004 -1.01069
D4 -3.13581 0.00003 0.00074 -0.00021 0.00053 -3.13528
D5 -1.05521 0.00004 0.00039 -0.00001 0.00038 -1.05483
D6 1.05153 0.00003 0.00059 -0.00024 0.00035 1.05187
D7 -1.05731 -0.00002 0.00008 -0.00019 -0.00011 -1.05742
D8 1.02329 -0.00001 -0.00027 0.00001 -0.00026 1.02302
D9 3.13003 -0.00002 -0.00008 -0.00022 -0.00030 3.12973
D10 -0.92005 0.00002 0.01088 0.00049 0.01137 -0.90869
D11 -3.04827 0.00006 0.01041 0.00085 0.01126 -3.03701
D12 1.22042 0.00004 0.01152 0.00019 0.01171 1.23213
D13 1.44322 0.00002 -0.00057 0.00075 0.00018 1.44340
D14 -1.59397 -0.00002 -0.00112 0.00037 -0.00076 -1.59472
D15 -2.71522 0.00004 0.00022 0.00049 0.00071 -2.71451
D16 0.53078 0.00000 -0.00033 0.00011 -0.00022 0.53056
D17 -0.66442 0.00005 -0.00043 0.00095 0.00052 -0.66391
D18 2.58158 0.00001 -0.00099 0.00057 -0.00042 2.58116
D19 0.00839 0.00001 -0.00001 0.00001 -0.00000 0.00839
D20 -3.12795 0.00001 -0.00005 0.00027 0.00022 -3.12773
D21 -3.13285 -0.00000 0.00020 -0.00025 -0.00005 -3.13290
D22 0.01399 0.00000 0.00017 0.00001 0.00017 0.01417
D23 -0.00034 -0.00001 -0.00006 -0.00003 -0.00009 -0.00043
D24 -3.12797 -0.00001 0.00010 -0.00018 -0.00007 -3.12805
D25 3.14083 -0.00000 -0.00032 0.00029 -0.00003 3.14080
D26 0.01320 0.00000 -0.00016 0.00013 -0.00002 0.01318
D27 -0.00739 0.00000 -0.00014 0.00009 -0.00005 -0.00744
D28 3.13729 0.00000 0.00003 -0.00005 -0.00002 3.13727
D29 3.13466 -0.00001 0.00015 -0.00026 -0.00011 3.13455
D30 -0.00385 -0.00001 0.00032 -0.00040 -0.00008 -0.00392
D31 -3.06533 -0.00003 -0.00040 -0.00032 -0.00071 -3.06604
D32 -0.01319 0.00000 0.00008 0.00001 0.00009 -0.01310
D33 0.07020 -0.00004 -0.00035 -0.00062 -0.00097 0.06924
D34 3.12234 -0.00001 0.00012 -0.00029 -0.00017 3.12217
D35 -0.01099 -0.00001 -0.00019 -0.00005 -0.00024 -0.01123
D36 3.12026 -0.00001 0.00004 -0.00030 -0.00027 3.12000
D37 3.13728 0.00000 -0.00024 0.00028 0.00004 3.13732
D38 -0.01466 0.00000 -0.00001 0.00003 0.00002 -0.01463
D39 3.06688 0.00002 0.00034 0.00027 0.00062 3.06750
D40 -0.09878 0.00002 0.00012 0.00035 0.00048 -0.09830
D41 0.01340 -0.00001 -0.00012 -0.00004 -0.00015 0.01325
D42 3.13093 -0.00001 -0.00034 0.00004 -0.00030 3.13063
D43 -0.00794 0.00001 0.00011 0.00004 0.00015 -0.00779
D44 3.11969 0.00001 -0.00005 0.00019 0.00014 3.11983
D45 -3.12236 0.00001 0.00041 -0.00008 0.00033 -3.12203
D46 0.00527 0.00001 0.00025 0.00007 0.00032 0.00558
D47 -0.00200 -0.00000 0.00013 -0.00014 -0.00000 -0.00201
D48 -3.13990 -0.00000 0.00004 -0.00012 -0.00008 -3.13998
D49 3.13651 -0.00000 -0.00004 0.00000 -0.00004 3.13648
D50 -0.00139 -0.00000 -0.00013 0.00002 -0.00011 -0.00149
D51 0.00506 -0.00000 -0.00016 0.00009 -0.00007 0.00499
D52 -3.13387 0.00001 -0.00018 0.00045 0.00027 -3.13360
D53 -3.14014 -0.00000 -0.00006 0.00006 0.00001 -3.14014
D54 0.00411 0.00001 -0.00008 0.00043 0.00035 0.00446
D55 0.00150 0.00001 0.00018 0.00001 0.00019 0.00169
D56 -3.12996 0.00001 -0.00003 0.00025 0.00021 -3.12974
D57 3.14039 -0.00000 0.00020 -0.00036 -0.00015 3.14024
D58 0.00894 -0.00000 -0.00001 -0.00012 -0.00013 0.00881
Item Value Threshold Converged?
Maximum Force 0.000299 0.000450 YES
RMS Force 0.000051 0.000300 YES
Maximum Displacement 0.012693 0.001800 NO
RMS Displacement 0.001554 0.001200 NO
Predicted change in Energy=-1.145283D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.046764 -4.852436 2.132372
2 6 0 7.244248 -4.616251 3.623642
3 8 0 6.909906 -6.208865 1.838599
4 6 0 4.342885 -2.695888 0.949258
5 6 0 5.689581 -2.909751 1.270045
6 7 0 5.835033 -4.222290 1.637962
7 6 0 4.598138 -4.821311 1.566959
8 6 0 3.664197 -3.943989 1.150148
9 1 0 7.873649 -4.431680 1.578232
10 1 0 8.160092 -5.093079 3.962873
11 1 0 7.324169 -3.557116 3.834957
12 1 0 4.500350 -5.856659 1.807532
13 1 0 2.626180 -4.142211 0.987757
14 1 0 6.409717 -5.027232 4.180045
15 1 0 7.630918 -6.690346 2.220143
16 6 0 3.930765 -1.434260 0.530852
17 6 0 4.835459 -0.417256 0.444886
18 6 0 6.174733 -0.636975 0.777839
19 6 0 6.607168 -1.865189 1.187895
20 9 0 7.886487 -2.036413 1.510286
21 9 0 2.663921 -1.217632 0.219746
22 9 0 4.468934 0.790943 0.051842
23 9 0 7.024704 0.369884 0.693127
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522717 0.000000
3 O 1.394609 2.415488 0.000000
4 C 3.655328 4.388397 4.440893 0.000000
5 C 2.521820 3.296748 3.563229 1.400797 0.000000
6 N 1.452521 2.466580 2.267617 2.242927 1.370868
7 C 2.513251 3.357661 2.709864 2.228034 2.221141
8 C 3.637554 4.403053 4.017245 1.434828 2.277324
9 H 1.080670 2.148002 2.038377 3.984329 2.679813
10 H 2.155955 1.086836 2.705640 5.422128 4.256955
11 H 2.157221 1.082963 3.344971 4.237573 3.109619
12 H 2.756485 3.516510 2.435359 3.279009 3.222953
13 H 4.621269 5.338460 4.831697 2.245085 3.314072
14 H 2.151591 1.083943 2.669984 4.488312 3.670207
15 H 1.930506 2.534007 0.947237 5.327476 4.354810
16 C 4.894716 5.538013 5.777745 1.391622 2.411828
17 C 5.235294 5.791227 6.307813 2.385201 2.760968
18 C 4.512794 5.007704 5.719410 2.761191 2.375532
19 C 3.163689 3.729220 4.402566 2.423630 1.392776
20 F 3.003682 3.396219 4.297773 3.647845 2.376305
21 F 6.006600 6.642026 6.749924 2.352944 3.622294
22 F 6.543817 7.049672 7.625494 3.602671 4.082785
23 F 5.417060 5.787717 6.678714 4.081264 3.587672
6 7 8 9 10
6 N 0.000000
7 C 1.376146 0.000000
8 C 2.242308 1.347469 0.000000
9 H 2.050212 3.298623 4.259177 0.000000
10 H 3.401380 4.301369 5.426316 2.491187 0.000000
11 H 2.736196 3.764737 4.555576 2.481854 1.753371
12 H 2.116906 1.067419 2.188518 3.669099 4.315352
13 H 3.275044 2.164549 1.069178 5.288514 6.354498
14 H 2.727706 3.186289 4.229843 3.044209 1.765024
15 H 3.107320 3.621835 4.941886 2.360623 2.422477
16 C 3.553174 3.604306 2.598716 5.062398 6.561473
17 C 4.111066 4.550942 3.782472 5.160491 6.729988
18 C 3.702661 4.540598 4.168663 4.233997 5.826058
19 C 2.520849 3.594238 3.603320 2.888462 4.531153
20 F 3.000470 4.309536 4.647179 2.396264 3.928517
21 F 4.592957 4.306121 3.049462 6.270315 7.696621
22 F 5.432726 5.814609 4.926810 6.418547 7.971357
23 F 4.836951 5.796578 5.487384 4.955717 6.467172
11 12 13 14 15
11 H 0.000000
12 H 4.168009 0.000000
13 H 5.524489 2.669059 0.000000
14 H 1.765375 3.156335 5.028828 0.000000
15 H 3.538198 3.265844 5.749710 2.845785 0.000000
16 C 5.190262 4.638098 3.040346 5.689575 6.646148
17 C 5.248331 5.617491 4.364735 6.138533 7.093503
18 C 4.381142 5.577538 4.992292 5.559189 6.390933
19 C 3.222367 4.555707 4.590550 4.357805 5.039419
20 F 2.834225 5.113565 5.690188 4.272406 4.714690
21 F 6.345143 5.235848 3.023975 6.650414 7.656581
22 F 6.431948 6.875612 5.348616 7.393231 8.406507
23 F 5.038066 6.810587 6.308155 6.454895 7.248870
16 17 18 19 20
16 C 0.000000
17 C 1.363876 0.000000
18 C 2.394172 1.397422 0.000000
19 C 2.789362 2.405727 1.365158 0.000000
20 F 4.119419 3.614626 2.329165 1.330380 0.000000
21 F 1.322349 2.325267 3.602004 4.111670 5.441607
22 F 2.338932 1.322335 2.340037 3.594120 4.669119
23 F 3.585210 2.339659 1.320375 2.326947 2.683410
21 22 23
21 F 0.000000
22 F 2.705668 0.000000
23 F 4.664839 2.668426 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793606 -0.450320 -0.168294
2 6 0 -3.173142 -0.923249 1.228473
3 8 0 -3.825989 0.271412 -0.766811
4 6 0 0.435470 1.253889 0.005355
5 6 0 -0.330347 0.085839 -0.101491
6 7 0 -1.651905 0.447383 -0.146745
7 6 0 -1.719012 1.818667 -0.052657
8 6 0 -0.485460 2.353771 0.035000
9 1 0 -2.522642 -1.295737 -0.784489
10 1 0 -4.024605 -1.596954 1.180044
11 1 0 -2.351402 -1.460120 1.685987
12 1 0 -2.670363 2.301978 -0.079567
13 1 0 -0.240889 3.392598 0.099533
14 1 0 -3.433715 -0.075272 1.851346
15 1 0 -4.628403 -0.230377 -0.726861
16 6 0 1.822908 1.160379 0.059046
17 6 0 2.424086 -0.063105 0.016242
18 6 0 1.651534 -1.223661 -0.078947
19 6 0 0.289034 -1.161136 -0.136745
20 9 0 -0.416758 -2.286259 -0.213350
21 9 0 2.560008 2.254036 0.154993
22 9 0 3.740332 -0.179032 0.067488
23 9 0 2.262470 -2.393805 -0.109153
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9028042 0.3983959 0.2887429
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.8683698916 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 1.000000 -0.000046 0.000000 0.000038 Ang= -0.01 deg.
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.
SCF Done: E(RHF) = -909.764271123 A.U. after 10 cycles
NFock= 10 Conv=0.53D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000021383 -0.000039663 -0.000106082
2 6 -0.000001632 -0.000010765 0.000002170
3 8 -0.000006690 -0.000004755 -0.000074532
4 6 -0.000050361 -0.000003328 -0.000049690
5 6 0.000093338 -0.000032759 -0.000093681
6 7 -0.000051557 0.000100054 0.000209518
7 6 -0.000016340 -0.000043228 -0.000013215
8 6 0.000050893 -0.000011470 0.000008970
9 1 -0.000000949 0.000036384 0.000003441
10 1 0.000013312 -0.000011545 0.000008710
11 1 -0.000006504 0.000024587 -0.000010540
12 1 -0.000042671 0.000009459 -0.000006774
13 1 0.000005846 -0.000000523 0.000016848
14 1 -0.000018656 -0.000007719 0.000008887
15 1 0.000026813 -0.000039657 0.000061487
16 6 0.000049533 -0.000071435 0.000028177
17 6 0.000097009 -0.000023192 0.000030964
18 6 -0.000083988 0.000012002 -0.000018460
19 6 -0.000075023 -0.000001308 0.000027931
20 9 0.000056461 0.000015029 0.000006451
21 9 -0.000062115 0.000048555 -0.000022538
22 9 -0.000060903 0.000038936 -0.000021538
23 9 0.000062802 0.000016340 0.000003497
-------------------------------------------------------------------
Cartesian Forces: Max 0.000209518 RMS 0.000049475
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000072764 RMS 0.000024551
Search for a local minimum.
Step number 11 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7 8 9 10
11
DE= -1.57D-06 DEPred=-1.15D-06 R= 1.37D+00
TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 9.2972D-01 6.0187D-02
Trust test= 1.37D+00 RLast= 2.01D-02 DXMaxT set to 5.53D-01
ITU= 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00166 0.00281 0.00787 0.01320 0.01457
Eigenvalues --- 0.01613 0.01813 0.01911 0.01938 0.02000
Eigenvalues --- 0.02133 0.02179 0.02482 0.02484 0.02518
Eigenvalues --- 0.04883 0.05472 0.05590 0.05613 0.06792
Eigenvalues --- 0.08656 0.15883 0.15999 0.16016 0.16208
Eigenvalues --- 0.16226 0.16511 0.18693 0.20138 0.22592
Eigenvalues --- 0.24584 0.24952 0.24993 0.25000 0.25076
Eigenvalues --- 0.25121 0.25401 0.25596 0.27405 0.29712
Eigenvalues --- 0.31849 0.33822 0.33886 0.33913 0.34397
Eigenvalues --- 0.35483 0.36770 0.37936 0.38500 0.38628
Eigenvalues --- 0.42040 0.42321 0.43985 0.46896 0.50014
Eigenvalues --- 0.52912 0.54581 0.55120 0.56982 0.57185
Eigenvalues --- 0.57316 0.59449 0.63943
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4
RFO step: Lambda=-1.26974730D-06.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 8
DidBck=F Rises=F RFO-DIIS coefs: 1.91434 -0.49065 -0.83807 0.37989 0.03449
RFO-DIIS coefs: 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00142442 RMS(Int)= 0.00000429
Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000061
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87752 0.00001 -0.00035 0.00027 -0.00009 2.87743
R2 2.63543 0.00004 -0.00026 0.00017 -0.00009 2.63534
R3 2.74487 0.00001 0.00121 -0.00072 0.00049 2.74536
R4 2.04217 0.00001 0.00004 -0.00003 0.00001 2.04218
R5 2.05382 0.00002 0.00017 -0.00007 0.00010 2.05392
R6 2.04650 0.00002 0.00003 0.00001 0.00004 2.04654
R7 2.04835 0.00002 0.00007 -0.00001 0.00006 2.04841
R8 1.79002 0.00007 0.00025 -0.00012 0.00013 1.79015
R9 2.64712 0.00004 0.00096 -0.00057 0.00039 2.64751
R10 2.71143 -0.00001 -0.00054 0.00026 -0.00028 2.71115
R11 2.62978 -0.00000 0.00036 -0.00023 0.00014 2.62992
R12 2.59056 0.00002 -0.00014 0.00007 -0.00007 2.59049
R13 2.63196 0.00002 0.00032 -0.00018 0.00014 2.63211
R14 2.60054 0.00004 -0.00009 0.00007 -0.00003 2.60051
R15 2.54635 -0.00004 0.00030 -0.00019 0.00011 2.54646
R16 2.01713 -0.00001 -0.00004 -0.00000 -0.00004 2.01709
R17 2.02045 -0.00001 -0.00000 -0.00000 -0.00000 2.02045
R18 2.57735 0.00002 -0.00037 0.00022 -0.00015 2.57721
R19 2.49888 0.00007 0.00010 0.00001 0.00011 2.49899
R20 2.64075 -0.00003 0.00057 -0.00047 0.00009 2.64084
R21 2.49885 0.00006 0.00010 0.00001 0.00010 2.49895
R22 2.57977 0.00002 -0.00032 0.00020 -0.00012 2.57965
R23 2.49515 0.00005 0.00011 -0.00002 0.00009 2.49524
R24 2.51405 0.00005 0.00000 0.00006 0.00007 2.51412
A1 1.94968 -0.00000 0.00042 -0.00011 0.00031 1.95000
A2 1.95439 -0.00005 -0.00050 0.00014 -0.00036 1.95403
A3 1.92044 0.00001 0.00016 -0.00012 0.00003 1.92047
A4 1.84251 0.00004 0.00034 -0.00014 0.00019 1.84271
A5 1.92385 -0.00000 0.00009 0.00001 0.00010 1.92395
A6 1.87011 0.00001 -0.00054 0.00024 -0.00030 1.86981
A7 1.92508 0.00001 0.00019 -0.00000 0.00019 1.92527
A8 1.93089 -0.00002 -0.00000 -0.00010 -0.00011 1.93079
A9 1.92203 -0.00000 0.00021 -0.00015 0.00007 1.92209
A10 1.88177 0.00001 -0.00018 0.00012 -0.00007 1.88170
A11 1.89886 -0.00000 -0.00008 0.00009 0.00001 1.89887
A12 1.90442 0.00001 -0.00015 0.00006 -0.00010 1.90432
A13 1.91223 0.00000 0.00016 -0.00010 0.00006 1.91229
A14 1.86489 -0.00000 0.00000 -0.00001 -0.00000 1.86489
A15 2.08515 -0.00001 -0.00014 0.00008 -0.00007 2.08508
A16 2.33315 0.00001 0.00014 -0.00007 0.00007 2.33322
A17 1.88561 -0.00002 -0.00033 0.00020 -0.00012 1.88549
A18 2.10060 -0.00002 0.00001 -0.00008 -0.00007 2.10053
A19 2.29696 0.00004 0.00031 -0.00012 0.00019 2.29715
A20 2.20836 -0.00000 -0.00012 0.00015 0.00004 2.20839
A21 2.18773 -0.00000 0.00002 0.00005 0.00008 2.18780
A22 1.88342 0.00001 0.00031 -0.00020 0.00011 1.88353
A23 1.93427 -0.00002 -0.00016 0.00009 -0.00007 1.93420
A24 2.08624 0.00005 -0.00033 0.00036 0.00003 2.08627
A25 2.26236 -0.00004 0.00049 -0.00044 0.00004 2.26241
A26 1.85649 0.00003 0.00018 -0.00009 0.00009 1.85658
A27 2.21333 -0.00001 0.00015 -0.00008 0.00007 2.21341
A28 2.21327 -0.00002 -0.00033 0.00016 -0.00017 2.21311
A29 2.09270 0.00002 -0.00007 0.00009 0.00002 2.09272
A30 2.09782 0.00004 -0.00013 0.00016 0.00003 2.09785
A31 2.09266 -0.00006 0.00020 -0.00025 -0.00005 2.09261
A32 2.09840 0.00000 0.00017 -0.00011 0.00005 2.09845
A33 2.11319 -0.00006 0.00033 -0.00033 0.00000 2.11319
A34 2.07160 0.00006 -0.00050 0.00044 -0.00006 2.07154
A35 2.11368 -0.00001 0.00018 -0.00012 0.00006 2.11374
A36 2.07346 0.00005 -0.00046 0.00039 -0.00007 2.07339
A37 2.09603 -0.00004 0.00028 -0.00027 0.00001 2.09605
A38 2.07576 0.00002 -0.00015 0.00016 0.00001 2.07577
A39 2.12083 0.00002 -0.00013 0.00012 -0.00001 2.12081
A40 2.08655 -0.00004 0.00029 -0.00028 0.00001 2.08656
D1 1.08534 -0.00000 0.00006 0.00017 0.00023 1.08557
D2 -3.11740 -0.00000 -0.00005 0.00025 0.00021 -3.11719
D3 -1.01069 -0.00001 -0.00010 0.00016 0.00006 -1.01063
D4 -3.13528 0.00001 0.00043 0.00002 0.00045 -3.13483
D5 -1.05483 0.00002 0.00033 0.00010 0.00042 -1.05441
D6 1.05187 0.00001 0.00027 0.00000 0.00028 1.05215
D7 -1.05742 -0.00001 -0.00046 0.00032 -0.00013 -1.05756
D8 1.02302 -0.00000 -0.00057 0.00040 -0.00016 1.02286
D9 3.12973 -0.00001 -0.00062 0.00031 -0.00031 3.12942
D10 -0.90869 0.00001 0.00824 0.00018 0.00842 -0.90026
D11 -3.03701 0.00005 0.00839 0.00016 0.00855 -3.02845
D12 1.23213 0.00002 0.00880 -0.00004 0.00875 1.24088
D13 1.44340 0.00003 0.00271 0.00030 0.00301 1.44641
D14 -1.59472 -0.00000 -0.00041 0.00019 -0.00022 -1.59494
D15 -2.71451 0.00002 0.00315 0.00016 0.00331 -2.71120
D16 0.53056 -0.00001 0.00003 0.00005 0.00008 0.53064
D17 -0.66391 0.00005 0.00317 0.00021 0.00338 -0.66053
D18 2.58116 0.00001 0.00004 0.00010 0.00015 2.58131
D19 0.00839 0.00000 -0.00007 -0.00000 -0.00008 0.00831
D20 -3.12773 0.00001 0.00056 -0.00002 0.00053 -3.12720
D21 -3.13290 -0.00001 -0.00032 -0.00007 -0.00039 -3.13330
D22 0.01417 0.00000 0.00031 -0.00009 0.00022 0.01438
D23 -0.00043 -0.00001 -0.00018 0.00001 -0.00016 -0.00059
D24 -3.12805 -0.00001 -0.00026 -0.00000 -0.00027 -3.12831
D25 3.14080 0.00000 0.00012 0.00009 0.00022 3.14101
D26 0.01318 0.00000 0.00004 0.00007 0.00011 0.01329
D27 -0.00744 0.00000 -0.00007 0.00005 -0.00003 -0.00747
D28 3.13727 0.00000 0.00008 0.00006 0.00014 3.13741
D29 3.13455 -0.00001 -0.00041 -0.00004 -0.00045 3.13411
D30 -0.00392 -0.00001 -0.00025 -0.00003 -0.00027 -0.00420
D31 -3.06604 -0.00003 -0.00238 -0.00010 -0.00248 -3.06852
D32 -0.01310 0.00000 0.00029 -0.00001 0.00029 -0.01281
D33 0.06924 -0.00003 -0.00311 -0.00008 -0.00319 0.06605
D34 3.12217 -0.00000 -0.00044 0.00002 -0.00042 3.12175
D35 -0.01123 -0.00000 -0.00048 0.00011 -0.00037 -0.01160
D36 3.12000 -0.00000 -0.00020 0.00002 -0.00018 3.11981
D37 3.13732 0.00000 0.00033 0.00008 0.00041 3.13773
D38 -0.01463 0.00001 0.00060 -0.00001 0.00059 -0.01404
D39 3.06750 0.00002 0.00220 0.00012 0.00232 3.06982
D40 -0.09830 0.00002 0.00205 0.00021 0.00226 -0.09604
D41 0.01325 -0.00001 -0.00042 0.00002 -0.00040 0.01284
D42 3.13063 -0.00001 -0.00057 0.00011 -0.00046 3.13017
D43 -0.00779 0.00001 0.00037 -0.00002 0.00035 -0.00744
D44 3.11983 0.00001 0.00046 -0.00000 0.00045 3.12028
D45 -3.12203 0.00000 0.00055 -0.00014 0.00041 -3.12162
D46 0.00558 0.00001 0.00064 -0.00013 0.00052 0.00610
D47 -0.00201 -0.00000 0.00002 -0.00003 -0.00001 -0.00201
D48 -3.13998 -0.00000 -0.00005 0.00005 -0.00000 -3.13998
D49 3.13648 -0.00000 -0.00014 -0.00004 -0.00018 3.13630
D50 -0.00149 -0.00000 -0.00020 0.00003 -0.00017 -0.00166
D51 0.00499 -0.00000 -0.00019 0.00004 -0.00015 0.00484
D52 -3.13360 -0.00000 0.00003 -0.00006 -0.00003 -3.13363
D53 -3.14014 -0.00000 -0.00013 -0.00003 -0.00016 -3.14029
D54 0.00446 -0.00000 0.00009 -0.00013 -0.00004 0.00442
D55 0.00169 0.00000 0.00042 -0.00009 0.00034 0.00203
D56 -3.12974 0.00000 0.00016 -0.00000 0.00016 -3.12959
D57 3.14024 0.00000 0.00020 0.00002 0.00022 3.14046
D58 0.00881 0.00000 -0.00007 0.00010 0.00004 0.00884
Item Value Threshold Converged?
Maximum Force 0.000073 0.000450 YES
RMS Force 0.000025 0.000300 YES
Maximum Displacement 0.005584 0.001800 NO
RMS Displacement 0.001425 0.001200 NO
Predicted change in Energy=-6.231331D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.047212 -4.852208 2.132076
2 6 0 7.245159 -4.617948 3.623541
3 8 0 6.910941 -6.208170 1.836103
4 6 0 4.342741 -2.695730 0.948909
5 6 0 5.689532 -2.909289 1.270396
6 7 0 5.834767 -4.221525 1.639337
7 6 0 4.598009 -4.820754 1.567983
8 6 0 3.664156 -3.943622 1.150388
9 1 0 7.873449 -4.429930 1.578116
10 1 0 8.161531 -5.094490 3.961917
11 1 0 7.324365 -3.559004 3.836182
12 1 0 4.500248 -5.856017 1.808835
13 1 0 2.626184 -4.142062 0.987986
14 1 0 6.411113 -5.030187 4.179802
15 1 0 7.628372 -6.690969 2.222868
16 6 0 3.930669 -1.434232 0.529824
17 6 0 4.835231 -0.417211 0.443901
18 6 0 6.174438 -0.636582 0.777558
19 6 0 6.606916 -1.864433 1.188441
20 9 0 7.886127 -2.035210 1.511636
21 9 0 2.663863 -1.217749 0.218209
22 9 0 4.468733 0.790849 0.050221
23 9 0 7.024243 0.370473 0.692772
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522672 0.000000
3 O 1.394562 2.415666 0.000000
4 C 3.655741 4.390058 4.440721 0.000000
5 C 2.522047 3.297997 3.562931 1.401002 0.000000
6 N 1.452782 2.466459 2.267956 2.242963 1.370830
7 C 2.513521 3.357656 2.710437 2.228035 2.221189
8 C 3.637899 4.403951 4.017462 1.434680 2.277366
9 H 1.080675 2.147990 2.038410 3.983623 2.678906
10 H 2.156091 1.086889 2.706168 5.423599 4.257953
11 H 2.157121 1.082984 3.345044 4.239301 3.110959
12 H 2.756654 3.515751 2.436431 3.278978 3.222967
13 H 4.621551 5.339246 4.831899 2.244988 3.314149
14 H 2.151623 1.083974 2.670280 4.490715 3.671992
15 H 1.930552 2.531038 0.947306 5.327314 4.355158
16 C 4.895162 5.540125 5.777445 1.391694 2.412020
17 C 5.235647 5.793450 6.307298 2.385210 2.761047
18 C 4.513088 5.009725 5.718877 2.761261 2.375547
19 C 3.164034 3.730806 4.402267 2.423822 1.392851
20 F 3.004031 3.397281 4.297658 3.648086 2.376393
21 F 6.007157 6.644240 6.749782 2.353080 3.622580
22 F 6.544216 7.052109 7.624961 3.602741 4.082916
23 F 5.417427 5.789867 6.678217 4.081379 3.587749
6 7 8 9 10
6 N 0.000000
7 C 1.376131 0.000000
8 C 2.242288 1.347526 0.000000
9 H 2.050221 3.298690 4.258826 0.000000
10 H 3.401511 4.301691 5.427299 2.491413 0.000000
11 H 2.735684 3.764274 4.556156 2.481707 1.753389
12 H 2.116892 1.067397 2.188574 3.669529 4.315168
13 H 3.274992 2.164512 1.069176 5.288186 6.355427
14 H 2.727649 3.186347 4.231282 3.044258 1.765098
15 H 3.107359 3.620730 4.940966 2.363909 2.420185
16 C 3.553254 3.604393 2.598685 5.061486 6.563303
17 C 4.111077 4.550937 3.782343 5.159374 6.731839
18 C 3.702683 4.540616 4.168577 4.232851 5.827661
19 C 2.520993 3.594383 3.603375 2.887513 4.532358
20 F 3.000727 4.309774 4.647320 2.395676 3.929239
21 F 4.593138 4.306327 3.049578 6.269550 7.698625
22 F 5.432793 5.814671 4.926756 6.417405 7.973414
23 F 4.837074 5.796675 5.487350 4.954680 6.468891
11 12 13 14 15
11 H 0.000000
12 H 4.166778 0.000000
13 H 5.524951 2.668998 0.000000
14 H 1.765357 3.155136 5.030123 0.000000
15 H 3.536157 3.264005 5.748369 2.840687 0.000000
16 C 5.192671 4.638154 3.040384 5.692612 6.646254
17 C 5.251117 5.617461 4.364680 6.141654 7.094111
18 C 4.383842 5.577539 4.992272 5.561929 6.392062
19 C 3.224413 4.555840 4.590643 4.359883 5.040721
20 F 2.835672 5.113812 5.690346 4.273718 4.716819
21 F 6.347558 5.236022 3.024167 6.653630 7.656445
22 F 6.435010 6.875648 5.348645 7.396671 8.407218
23 F 5.041020 6.810677 6.308173 6.457742 7.250526
16 17 18 19 20
16 C 0.000000
17 C 1.363799 0.000000
18 C 2.394184 1.397471 0.000000
19 C 2.789471 2.405756 1.365094 0.000000
20 F 4.119561 3.614686 2.329145 1.330415 0.000000
21 F 1.322409 2.325218 3.602050 4.111839 5.441805
22 F 2.338914 1.322389 2.340086 3.594147 4.669146
23 F 3.585208 2.339692 1.320423 2.326941 2.683411
21 22 23
21 F 0.000000
22 F 2.705594 0.000000
23 F 4.664823 2.668374 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793827 -0.450190 -0.168950
2 6 0 -3.175568 -0.922931 1.227230
3 8 0 -3.825021 0.271402 -0.769572
4 6 0 0.435700 1.253966 0.005559
5 6 0 -0.330327 0.085771 -0.100891
6 7 0 -1.651827 0.447500 -0.145197
7 6 0 -1.718803 1.818790 -0.051307
8 6 0 -0.485090 2.353755 0.035826
9 1 0 -2.521437 -1.295621 -0.784504
10 1 0 -4.026785 -1.596952 1.177705
11 1 0 -2.354372 -1.459483 1.686144
12 1 0 -2.670093 2.302184 -0.078005
13 1 0 -0.240540 3.392578 0.100489
14 1 0 -3.437294 -0.074910 1.849613
15 1 0 -4.629246 -0.227168 -0.724406
16 6 0 1.823218 1.160293 0.058767
17 6 0 2.424223 -0.063188 0.015929
18 6 0 1.651555 -1.223763 -0.078808
19 6 0 0.289090 -1.161277 -0.135949
20 9 0 -0.416749 -2.286451 -0.211955
21 9 0 2.560542 2.253891 0.154489
22 9 0 3.740529 -0.179249 0.066720
23 9 0 2.262534 -2.393936 -0.109090
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9027897 0.3983269 0.2887019
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.8188820161 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 1.000000 0.000006 0.000056 0.000050 Ang= 0.01 deg.
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.
SCF Done: E(RHF) = -909.764272108 A.U. after 8 cycles
NFock= 8 Conv=0.93D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000108254 0.000100019 -0.000158436
2 6 0.000024455 -0.000028190 0.000054046
3 8 0.000036937 -0.000036396 -0.000015175
4 6 0.000133126 0.000088920 -0.000008299
5 6 -0.000077421 0.000033517 -0.000114598
6 7 0.000087847 -0.000009265 0.000185042
7 6 -0.000008794 0.000034830 -0.000021940
8 6 0.000027450 -0.000125546 0.000023204
9 1 0.000001437 0.000001647 0.000019619
10 1 -0.000008439 -0.000000218 -0.000007599
11 1 -0.000007708 0.000003973 -0.000019328
12 1 -0.000046648 -0.000005424 0.000001049
13 1 0.000002378 0.000006635 0.000004387
14 1 -0.000009170 -0.000001032 0.000001336
15 1 -0.000025803 0.000003234 0.000012735
16 6 -0.000022897 -0.000132420 0.000043329
17 6 0.000146678 0.000054487 0.000014197
18 6 -0.000094041 0.000094075 -0.000038763
19 6 -0.000057017 -0.000101094 0.000031768
20 9 0.000025277 0.000019802 0.000001280
21 9 -0.000009715 0.000025489 -0.000010388
22 9 -0.000046776 -0.000007997 -0.000007826
23 9 0.000037098 -0.000019046 0.000010360
-------------------------------------------------------------------
Cartesian Forces: Max 0.000185042 RMS 0.000060119
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000137515 RMS 0.000027884
Search for a local minimum.
Step number 12 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7 8 9 10
11 12
DE= -9.85D-07 DEPred=-6.23D-07 R= 1.58D+00
Trust test= 1.58D+00 RLast= 1.69D-02 DXMaxT set to 5.53D-01
ITU= 0 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00143 0.00281 0.00461 0.01322 0.01462
Eigenvalues --- 0.01611 0.01810 0.01912 0.01938 0.01999
Eigenvalues --- 0.02133 0.02181 0.02484 0.02496 0.02519
Eigenvalues --- 0.04885 0.05521 0.05609 0.05625 0.06810
Eigenvalues --- 0.08664 0.15917 0.16000 0.16022 0.16197
Eigenvalues --- 0.16225 0.16492 0.18373 0.19179 0.22325
Eigenvalues --- 0.24410 0.24944 0.25000 0.25004 0.25055
Eigenvalues --- 0.25081 0.25151 0.25673 0.27594 0.30065
Eigenvalues --- 0.31281 0.33823 0.33870 0.33923 0.34174
Eigenvalues --- 0.35864 0.36730 0.38199 0.38506 0.38685
Eigenvalues --- 0.42174 0.42271 0.44236 0.47052 0.49650
Eigenvalues --- 0.53930 0.55109 0.55353 0.57016 0.57132
Eigenvalues --- 0.57291 0.58231 0.82418
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4
RFO step: Lambda=-8.80813170D-07.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 9
DidBck=F Rises=F RFO-DIIS coefs: 1.94801 -0.66209 -0.55751 0.27158 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00167503 RMS(Int)= 0.00000337
Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000064
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87743 0.00002 -0.00006 0.00007 0.00000 2.87744
R2 2.63534 0.00003 -0.00005 0.00005 -0.00000 2.63534
R3 2.74536 -0.00014 0.00049 -0.00040 0.00009 2.74545
R4 2.04218 -0.00001 0.00002 -0.00004 -0.00002 2.04216
R5 2.05392 -0.00001 0.00012 -0.00008 0.00004 2.05396
R6 2.04654 -0.00000 0.00007 -0.00006 0.00001 2.04656
R7 2.04841 0.00001 0.00007 -0.00002 0.00005 2.04846
R8 1.79015 -0.00002 0.00017 -0.00011 0.00006 1.79021
R9 2.64751 -0.00011 0.00042 -0.00030 0.00012 2.64763
R10 2.71115 0.00006 -0.00030 0.00027 -0.00004 2.71112
R11 2.62992 -0.00005 0.00010 -0.00012 -0.00002 2.62990
R12 2.59049 0.00002 -0.00008 0.00008 0.00000 2.59049
R13 2.63211 -0.00003 0.00012 -0.00011 0.00001 2.63211
R14 2.60051 0.00001 -0.00001 0.00003 0.00002 2.60053
R15 2.54646 -0.00009 0.00007 -0.00008 -0.00001 2.54645
R16 2.01709 0.00001 -0.00005 0.00005 -0.00001 2.01708
R17 2.02045 -0.00000 -0.00001 0.00000 -0.00001 2.02044
R18 2.57721 0.00007 -0.00012 0.00014 0.00002 2.57723
R19 2.49899 0.00002 0.00016 -0.00009 0.00008 2.49907
R20 2.64084 -0.00007 0.00008 -0.00008 -0.00000 2.64083
R21 2.49895 0.00001 0.00014 -0.00007 0.00006 2.49902
R22 2.57965 0.00006 -0.00009 0.00012 0.00002 2.57968
R23 2.49524 0.00001 0.00012 -0.00007 0.00005 2.49529
R24 2.51412 0.00002 0.00010 -0.00004 0.00007 2.51419
A1 1.95000 -0.00002 0.00031 -0.00021 0.00010 1.95010
A2 1.95403 -0.00001 -0.00042 0.00019 -0.00023 1.95380
A3 1.92047 -0.00000 0.00003 -0.00009 -0.00006 1.92040
A4 1.84271 0.00001 0.00026 0.00000 0.00027 1.84297
A5 1.92395 0.00000 0.00011 -0.00010 0.00000 1.92395
A6 1.86981 0.00001 -0.00030 0.00023 -0.00007 1.86974
A7 1.92527 -0.00000 0.00023 -0.00006 0.00017 1.92544
A8 1.93079 -0.00003 -0.00014 -0.00010 -0.00024 1.93054
A9 1.92209 0.00000 0.00002 0.00004 0.00007 1.92216
A10 1.88170 0.00002 -0.00002 0.00004 0.00002 1.88172
A11 1.89887 0.00000 -0.00000 0.00006 0.00006 1.89892
A12 1.90432 0.00001 -0.00009 0.00002 -0.00007 1.90425
A13 1.91229 0.00000 0.00006 0.00000 0.00007 1.91235
A14 1.86489 0.00000 -0.00001 0.00000 -0.00001 1.86488
A15 2.08508 0.00001 -0.00007 0.00004 -0.00003 2.08505
A16 2.33322 -0.00001 0.00008 -0.00004 0.00004 2.33325
A17 1.88549 0.00000 -0.00014 0.00008 -0.00006 1.88543
A18 2.10053 0.00000 -0.00009 0.00003 -0.00006 2.10047
A19 2.29715 -0.00001 0.00023 -0.00012 0.00011 2.29726
A20 2.20839 0.00001 0.00007 0.00006 0.00012 2.20852
A21 2.18780 -0.00001 0.00009 0.00000 0.00009 2.18789
A22 1.88353 0.00000 0.00013 -0.00007 0.00006 1.88359
A23 1.93420 -0.00001 -0.00009 0.00005 -0.00004 1.93416
A24 2.08627 0.00005 0.00012 0.00007 0.00019 2.08646
A25 2.26241 -0.00004 -0.00004 -0.00011 -0.00015 2.26226
A26 1.85658 0.00001 0.00012 -0.00007 0.00005 1.85663
A27 2.21341 -0.00001 0.00007 -0.00004 0.00002 2.21343
A28 2.21311 0.00000 -0.00019 0.00012 -0.00007 2.21303
A29 2.09272 0.00002 0.00003 0.00003 0.00006 2.09278
A30 2.09785 0.00002 0.00009 -0.00002 0.00007 2.09793
A31 2.09261 -0.00004 -0.00013 -0.00000 -0.00013 2.09248
A32 2.09845 -0.00002 0.00005 -0.00007 -0.00002 2.09843
A33 2.11319 -0.00005 -0.00009 -0.00004 -0.00013 2.11306
A34 2.07154 0.00007 0.00004 0.00011 0.00015 2.07169
A35 2.11374 -0.00003 0.00004 -0.00007 -0.00003 2.11372
A36 2.07339 0.00007 0.00002 0.00012 0.00013 2.07352
A37 2.09605 -0.00004 -0.00006 -0.00005 -0.00011 2.09594
A38 2.07577 0.00003 0.00003 0.00004 0.00007 2.07584
A39 2.12081 0.00002 0.00002 0.00003 0.00004 2.12086
A40 2.08656 -0.00004 -0.00004 -0.00007 -0.00011 2.08645
D1 1.08557 -0.00000 0.00013 -0.00010 0.00003 1.08560
D2 -3.11719 -0.00000 0.00016 -0.00016 0.00001 -3.11719
D3 -1.01063 -0.00001 -0.00002 -0.00017 -0.00020 -1.01083
D4 -3.13483 -0.00000 0.00039 -0.00011 0.00028 -3.13455
D5 -1.05441 -0.00000 0.00042 -0.00017 0.00026 -1.05415
D6 1.05215 -0.00001 0.00024 -0.00018 0.00006 1.05220
D7 -1.05756 0.00001 -0.00024 0.00023 -0.00000 -1.05756
D8 1.02286 0.00001 -0.00020 0.00018 -0.00002 1.02284
D9 3.12942 0.00000 -0.00039 0.00016 -0.00023 3.12919
D10 -0.90026 0.00001 0.00734 0.00018 0.00752 -0.89275
D11 -3.02845 0.00003 0.00750 0.00007 0.00757 -3.02088
D12 1.24088 0.00000 0.00766 -0.00015 0.00751 1.24839
D13 1.44641 0.00003 0.00389 0.00024 0.00413 1.45054
D14 -1.59494 0.00001 -0.00010 0.00026 0.00016 -1.59478
D15 -2.71120 0.00001 0.00420 0.00010 0.00430 -2.70690
D16 0.53064 -0.00001 0.00021 0.00012 0.00032 0.53096
D17 -0.66053 0.00003 0.00431 0.00009 0.00440 -0.65613
D18 2.58131 0.00001 0.00032 0.00011 0.00043 2.58174
D19 0.00831 -0.00000 -0.00014 -0.00016 -0.00030 0.00801
D20 -3.12720 0.00000 0.00066 -0.00015 0.00052 -3.12668
D21 -3.13330 -0.00001 -0.00053 -0.00006 -0.00059 -3.13389
D22 0.01438 0.00000 0.00028 -0.00005 0.00023 0.01461
D23 -0.00059 0.00000 -0.00016 0.00016 0.00000 -0.00059
D24 -3.12831 -0.00000 -0.00033 0.00013 -0.00020 -3.12852
D25 3.14101 0.00000 0.00031 0.00004 0.00035 3.14136
D26 0.01329 0.00000 0.00014 0.00001 0.00014 0.01344
D27 -0.00747 0.00000 -0.00001 0.00003 0.00002 -0.00745
D28 3.13741 -0.00000 0.00012 -0.00008 0.00004 3.13746
D29 3.13411 -0.00000 -0.00052 0.00016 -0.00036 3.13374
D30 -0.00420 -0.00000 -0.00039 0.00005 -0.00034 -0.00453
D31 -3.06852 -0.00001 -0.00303 0.00011 -0.00292 -3.07143
D32 -0.01281 0.00000 0.00039 0.00010 0.00049 -0.01233
D33 0.06605 -0.00002 -0.00396 0.00010 -0.00387 0.06219
D34 3.12175 -0.00000 -0.00055 0.00009 -0.00046 3.12129
D35 -0.01160 -0.00000 -0.00047 0.00008 -0.00039 -0.01199
D36 3.11981 -0.00000 -0.00034 0.00006 -0.00029 3.11953
D37 3.13773 0.00001 0.00056 0.00009 0.00065 3.13839
D38 -0.01404 0.00001 0.00068 0.00008 0.00076 -0.01328
D39 3.06982 0.00002 0.00286 -0.00001 0.00285 3.07267
D40 -0.09604 0.00002 0.00282 0.00005 0.00287 -0.09317
D41 0.01284 -0.00000 -0.00051 0.00000 -0.00050 0.01234
D42 3.13017 -0.00000 -0.00054 0.00006 -0.00049 3.12968
D43 -0.00744 0.00000 0.00041 -0.00010 0.00031 -0.00713
D44 3.12028 0.00000 0.00058 -0.00007 0.00051 3.12079
D45 -3.12162 -0.00000 0.00045 -0.00017 0.00028 -3.12134
D46 0.00610 0.00000 0.00062 -0.00013 0.00048 0.00659
D47 -0.00201 -0.00000 -0.00005 -0.00004 -0.00010 -0.00211
D48 -3.13998 -0.00000 -0.00006 -0.00003 -0.00009 -3.14007
D49 3.13630 -0.00000 -0.00019 0.00007 -0.00012 3.13618
D50 -0.00166 0.00000 -0.00020 0.00008 -0.00011 -0.00178
D51 0.00484 0.00000 -0.00014 0.00007 -0.00007 0.00477
D52 -3.13363 0.00000 0.00013 -0.00009 0.00004 -3.13359
D53 -3.14029 -0.00000 -0.00014 0.00006 -0.00008 -3.14037
D54 0.00442 -0.00000 0.00013 -0.00010 0.00003 0.00445
D55 0.00203 0.00000 0.00041 -0.00009 0.00031 0.00234
D56 -3.12959 0.00000 0.00028 -0.00007 0.00021 -3.12938
D57 3.14046 0.00000 0.00013 0.00007 0.00020 3.14066
D58 0.00884 0.00000 0.00001 0.00009 0.00010 0.00894
Item Value Threshold Converged?
Maximum Force 0.000138 0.000450 YES
RMS Force 0.000028 0.000300 YES
Maximum Displacement 0.007206 0.001800 NO
RMS Displacement 0.001676 0.001200 NO
Predicted change in Energy=-4.369721D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.047537 -4.851665 2.131925
2 6 0 7.245991 -4.620218 3.623765
3 8 0 6.912134 -6.207105 1.833186
4 6 0 4.342666 -2.695467 0.948587
5 6 0 5.689410 -2.908661 1.270785
6 7 0 5.834460 -4.220497 1.641222
7 6 0 4.597841 -4.819988 1.569504
8 6 0 3.664122 -3.943236 1.150826
9 1 0 7.873210 -4.427624 1.578492
10 1 0 8.162877 -5.096666 3.960950
11 1 0 7.324465 -3.561577 3.838221
12 1 0 4.499916 -5.855105 1.810903
13 1 0 2.626203 -4.141882 0.988358
14 1 0 6.412424 -5.034001 4.179649
15 1 0 7.626483 -6.691119 2.224198
16 6 0 3.930628 -1.434254 0.528647
17 6 0 4.835058 -0.417115 0.442530
18 6 0 6.174137 -0.636062 0.776969
19 6 0 6.606566 -1.863594 1.188895
20 9 0 7.885653 -2.033804 1.513028
21 9 0 2.663904 -1.217981 0.216379
22 9 0 4.468355 0.790613 0.047909
23 9 0 7.023960 0.371006 0.692071
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522674 0.000000
3 O 1.394559 2.415749 0.000000
4 C 3.655927 4.392100 4.440302 0.000000
5 C 2.522169 3.299832 3.562454 1.401065 0.000000
6 N 1.452831 2.466308 2.268225 2.242969 1.370831
7 C 2.513629 3.357469 2.711010 2.228058 2.221245
8 C 3.638034 4.404942 4.017499 1.434661 2.277395
9 H 1.080664 2.147938 2.038403 3.982698 2.677856
10 H 2.156233 1.086911 2.706439 5.425320 4.259389
11 H 2.156956 1.082991 3.344996 4.241609 3.113106
12 H 2.756868 3.514591 2.437868 3.278968 3.223067
13 H 4.621659 5.340095 4.831986 2.244982 3.314187
14 H 2.151693 1.084001 2.670538 4.493595 3.674412
15 H 1.930617 2.528278 0.947341 5.326901 4.355254
16 C 4.895337 5.542721 5.776790 1.391684 2.412045
17 C 5.235872 5.796459 6.306517 2.385253 2.761110
18 C 4.513319 5.012646 5.718108 2.761320 2.375610
19 C 3.164226 3.733153 4.401655 2.423841 1.392855
20 F 3.004299 3.399105 4.297287 3.648171 2.376455
21 F 6.007430 6.646881 6.749288 2.353154 3.622687
22 F 6.544509 7.055430 7.624127 3.602745 4.083017
23 F 5.417567 5.792792 6.677289 4.081470 3.587778
6 7 8 9 10
6 N 0.000000
7 C 1.376140 0.000000
8 C 2.242259 1.347522 0.000000
9 H 2.050204 3.298799 4.258397 0.000000
10 H 3.401520 4.301749 5.428258 2.491512 0.000000
11 H 2.735159 3.763662 4.556957 2.481438 1.753424
12 H 2.117013 1.067394 2.188491 3.670263 4.314535
13 H 3.274954 2.164466 1.069173 5.287815 6.356310
14 H 2.727534 3.186121 4.232811 3.044274 1.765175
15 H 3.107278 3.619728 4.939968 2.366690 2.417913
16 C 3.553245 3.604408 2.598678 5.060276 6.565508
17 C 4.111129 4.551004 3.782368 5.158000 6.734379
18 C 3.702768 4.540712 4.168615 4.231457 5.830078
19 C 2.521059 3.594455 3.603379 2.886246 4.534219
20 F 3.000909 4.309956 4.647413 2.394747 3.930686
21 F 4.593224 4.306451 3.049696 6.268495 7.700956
22 F 5.432873 5.814711 4.926718 6.416051 7.976304
23 F 4.837117 5.796755 5.487409 4.953162 6.471332
11 12 13 14 15
11 H 0.000000
12 H 4.165137 0.000000
13 H 5.525589 2.668804 0.000000
14 H 1.765339 3.153229 5.031469 0.000000
15 H 3.534164 3.262691 5.747061 2.836153 0.000000
16 C 5.195855 4.638124 3.040412 5.696253 6.645966
17 C 5.255046 5.617518 4.364729 6.145712 7.094331
18 C 4.387842 5.577675 4.992323 5.565687 6.392769
19 C 3.227607 4.555988 4.590653 4.362771 5.041535
20 F 2.838229 5.114127 5.690438 4.275798 4.718423
21 F 6.350670 5.236064 3.024330 6.657396 7.655963
22 F 6.439361 6.875661 5.348595 7.401135 8.407515
23 F 5.045173 6.810804 6.308265 6.461522 7.251486
16 17 18 19 20
16 C 0.000000
17 C 1.363811 0.000000
18 C 2.394182 1.397469 0.000000
19 C 2.789428 2.405745 1.365106 0.000000
20 F 4.119550 3.614663 2.329111 1.330450 0.000000
21 F 1.322450 2.325175 3.602031 4.111836 5.441832
22 F 2.338866 1.322423 2.340218 3.594247 4.669243
23 F 3.585300 2.339808 1.320452 2.326906 2.683207
21 22 23
21 F 0.000000
22 F 2.705342 0.000000
23 F 4.664896 2.668732 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793843 -0.450022 -0.169570
2 6 0 -3.178803 -0.922164 1.225932
3 8 0 -3.823615 0.271216 -0.773045
4 6 0 0.435955 1.253928 0.005815
5 6 0 -0.330204 0.085704 -0.100180
6 7 0 -1.651722 0.447521 -0.143250
7 6 0 -1.718582 1.818848 -0.049687
8 6 0 -0.484780 2.353722 0.036676
9 1 0 -2.519923 -1.295741 -0.784032
10 1 0 -4.029835 -1.596343 1.174905
11 1 0 -2.358479 -1.458391 1.686801
12 1 0 -2.669768 2.302462 -0.075997
13 1 0 -0.240200 3.392532 0.101375
14 1 0 -3.441891 -0.073892 1.847444
15 1 0 -4.629416 -0.224471 -0.723719
16 6 0 1.823476 1.160155 0.058495
17 6 0 2.424448 -0.063353 0.015579
18 6 0 1.651700 -1.223918 -0.078600
19 6 0 0.289196 -1.161363 -0.135023
20 9 0 -0.416650 -2.286626 -0.210268
21 9 0 2.561022 2.253686 0.153831
22 9 0 3.740825 -0.179252 0.065792
23 9 0 2.262483 -2.394225 -0.108942
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9027868 0.3982516 0.2886624
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.7734581631 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 0.000033 0.000079 0.000055 Ang= 0.01 deg.
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.
SCF Done: E(RHF) = -909.764272719 A.U. after 8 cycles
NFock= 8 Conv=0.75D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000125912 0.000129005 -0.000118107
2 6 0.000024502 -0.000020394 0.000059148
3 8 0.000037478 -0.000046690 0.000009345
4 6 0.000172324 0.000096732 0.000010607
5 6 -0.000137290 0.000048640 -0.000071206
6 7 0.000137707 -0.000074368 0.000094302
7 6 -0.000001754 0.000074060 -0.000016071
8 6 0.000010148 -0.000134532 0.000026425
9 1 -0.000005636 -0.000011812 0.000020138
10 1 -0.000016154 0.000005902 -0.000014253
11 1 -0.000005033 -0.000003703 -0.000010005
12 1 -0.000025055 -0.000009845 0.000005153
13 1 -0.000000379 0.000009522 -0.000004745
14 1 0.000000872 0.000003633 -0.000003237
15 1 -0.000049411 0.000029131 -0.000018176
16 6 -0.000052503 -0.000112626 0.000027972
17 6 0.000135174 0.000072949 0.000004406
18 6 -0.000083119 0.000105372 -0.000040169
19 6 -0.000019524 -0.000114925 0.000024458
20 9 -0.000005233 0.000017002 -0.000002718
21 9 0.000023378 0.000003658 0.000002484
22 9 -0.000016369 -0.000033244 0.000005725
23 9 0.000001788 -0.000033467 0.000008524
-------------------------------------------------------------------
Cartesian Forces: Max 0.000172324 RMS 0.000061501
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000178648 RMS 0.000029512
Search for a local minimum.
Step number 13 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7 8 9 10
11 12 13
DE= -6.11D-07 DEPred=-4.37D-07 R= 1.40D+00
Trust test= 1.40D+00 RLast= 1.64D-02 DXMaxT set to 5.53D-01
ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00133 0.00281 0.00373 0.01326 0.01463
Eigenvalues --- 0.01612 0.01812 0.01913 0.01940 0.02000
Eigenvalues --- 0.02134 0.02181 0.02484 0.02495 0.02521
Eigenvalues --- 0.04887 0.05548 0.05607 0.05652 0.06827
Eigenvalues --- 0.08636 0.15920 0.15996 0.16020 0.16085
Eigenvalues --- 0.16217 0.16482 0.17301 0.18860 0.22290
Eigenvalues --- 0.24376 0.24935 0.24966 0.25000 0.25017
Eigenvalues --- 0.25109 0.25184 0.25808 0.27697 0.29575
Eigenvalues --- 0.31367 0.33828 0.33869 0.33929 0.34237
Eigenvalues --- 0.36020 0.36714 0.38261 0.38517 0.38690
Eigenvalues --- 0.41579 0.42285 0.43143 0.47286 0.49385
Eigenvalues --- 0.54370 0.55112 0.55534 0.57029 0.57079
Eigenvalues --- 0.57284 0.58292 0.85054
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4
RFO step: Lambda=-3.38030634D-07.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 2.02331 -1.55905 0.53575 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00116157 RMS(Int)= 0.00000073
Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000006
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87744 0.00003 0.00005 0.00007 0.00012 2.87756
R2 2.63534 0.00002 0.00004 0.00007 0.00011 2.63545
R3 2.74545 -0.00018 -0.00017 -0.00022 -0.00038 2.74507
R4 2.04216 -0.00002 -0.00003 -0.00002 -0.00005 2.04211
R5 2.05396 -0.00002 -0.00001 -0.00002 -0.00003 2.05394
R6 2.04656 -0.00001 -0.00001 0.00003 0.00002 2.04658
R7 2.04846 -0.00000 0.00002 -0.00001 0.00001 2.04848
R8 1.79021 -0.00006 -0.00000 -0.00004 -0.00004 1.79017
R9 2.64763 -0.00015 -0.00009 -0.00009 -0.00018 2.64745
R10 2.71112 0.00007 0.00011 0.00005 0.00016 2.71128
R11 2.62990 -0.00006 -0.00009 -0.00006 -0.00015 2.62975
R12 2.59049 0.00000 0.00004 0.00001 0.00005 2.59055
R13 2.63211 -0.00005 -0.00007 -0.00004 -0.00011 2.63201
R14 2.60053 -0.00002 0.00003 -0.00002 0.00001 2.60054
R15 2.54645 -0.00008 -0.00007 -0.00006 -0.00013 2.54631
R16 2.01708 0.00001 0.00002 0.00000 0.00002 2.01710
R17 2.02044 -0.00000 -0.00000 -0.00000 -0.00001 2.02044
R18 2.57723 0.00007 0.00010 0.00005 0.00016 2.57739
R19 2.49907 -0.00002 0.00002 -0.00002 0.00000 2.49907
R20 2.64083 -0.00009 -0.00005 -0.00015 -0.00021 2.64063
R21 2.49902 -0.00003 0.00001 -0.00003 -0.00002 2.49900
R22 2.57968 0.00005 0.00009 0.00006 0.00014 2.57982
R23 2.49529 -0.00002 0.00001 -0.00003 -0.00002 2.49527
R24 2.51419 -0.00001 0.00003 -0.00001 0.00002 2.51421
A1 1.95010 -0.00000 -0.00006 0.00008 0.00001 1.95011
A2 1.95380 0.00002 -0.00005 0.00003 -0.00002 1.95378
A3 1.92040 -0.00001 -0.00008 -0.00001 -0.00009 1.92031
A4 1.84297 -0.00002 0.00017 -0.00015 0.00002 1.84300
A5 1.92395 0.00000 -0.00005 0.00006 0.00001 1.92396
A6 1.86974 0.00001 0.00009 -0.00001 0.00007 1.86982
A7 1.92544 -0.00001 0.00007 -0.00006 0.00001 1.92546
A8 1.93054 -0.00001 -0.00019 0.00007 -0.00012 1.93042
A9 1.92216 0.00000 0.00003 -0.00001 0.00003 1.92219
A10 1.88172 0.00001 0.00005 0.00001 0.00006 1.88178
A11 1.89892 0.00001 0.00006 0.00001 0.00006 1.89899
A12 1.90425 0.00000 -0.00002 -0.00002 -0.00004 1.90421
A13 1.91235 0.00000 0.00004 -0.00001 0.00002 1.91238
A14 1.86488 0.00000 -0.00000 -0.00000 -0.00001 1.86488
A15 2.08505 0.00002 0.00001 0.00003 0.00003 2.08508
A16 2.33325 -0.00002 -0.00000 -0.00003 -0.00003 2.33322
A17 1.88543 0.00001 0.00001 0.00002 0.00003 1.88546
A18 2.10047 0.00001 -0.00002 -0.00001 -0.00003 2.10044
A19 2.29726 -0.00002 0.00001 -0.00001 -0.00001 2.29725
A20 2.20852 0.00002 0.00010 0.00008 0.00018 2.20870
A21 2.18789 -0.00001 0.00005 -0.00005 0.00000 2.18789
A22 1.88359 -0.00000 0.00000 -0.00004 -0.00003 1.88355
A23 1.93416 -0.00000 -0.00000 0.00004 0.00003 1.93419
A24 2.08646 0.00002 0.00018 -0.00002 0.00016 2.08662
A25 2.26226 -0.00002 -0.00018 -0.00002 -0.00020 2.26206
A26 1.85663 -0.00001 0.00000 -0.00003 -0.00002 1.85660
A27 2.21343 -0.00001 -0.00001 -0.00004 -0.00005 2.21338
A28 2.21303 0.00001 0.00001 0.00006 0.00008 2.21311
A29 2.09278 0.00001 0.00005 -0.00001 0.00004 2.09281
A30 2.09793 0.00000 0.00006 0.00003 0.00008 2.09801
A31 2.09248 -0.00002 -0.00011 -0.00002 -0.00012 2.09235
A32 2.09843 -0.00002 -0.00004 -0.00001 -0.00005 2.09838
A33 2.11306 -0.00002 -0.00014 -0.00003 -0.00017 2.11289
A34 2.07169 0.00004 0.00018 0.00003 0.00022 2.07191
A35 2.11372 -0.00003 -0.00006 0.00001 -0.00006 2.11366
A36 2.07352 0.00004 0.00018 0.00002 0.00020 2.07372
A37 2.09594 -0.00002 -0.00012 -0.00003 -0.00014 2.09580
A38 2.07584 0.00002 0.00007 -0.00001 0.00006 2.07590
A39 2.12086 0.00001 0.00005 0.00005 0.00010 2.12096
A40 2.08645 -0.00003 -0.00012 -0.00004 -0.00016 2.08628
D1 1.08560 0.00001 -0.00010 0.00021 0.00011 1.08571
D2 -3.11719 0.00001 -0.00010 0.00022 0.00012 -3.11707
D3 -1.01083 0.00000 -0.00023 0.00024 0.00001 -1.01082
D4 -3.13455 -0.00001 0.00005 0.00009 0.00013 -3.13441
D5 -1.05415 -0.00001 0.00004 0.00010 0.00014 -1.05401
D6 1.05220 -0.00001 -0.00009 0.00012 0.00003 1.05223
D7 -1.05756 0.00001 0.00007 0.00008 0.00016 -1.05740
D8 1.02284 0.00001 0.00006 0.00010 0.00016 1.02300
D9 3.12919 0.00000 -0.00007 0.00012 0.00005 3.12925
D10 -0.89275 0.00001 0.00318 -0.00010 0.00309 -0.88966
D11 -3.02088 0.00000 0.00317 -0.00008 0.00309 -3.01779
D12 1.24839 0.00000 0.00300 -0.00001 0.00299 1.25138
D13 1.45054 0.00001 0.00262 0.00010 0.00272 1.45326
D14 -1.59478 0.00001 0.00028 0.00021 0.00049 -1.59429
D15 -2.70690 0.00001 0.00262 0.00011 0.00274 -2.70416
D16 0.53096 0.00000 0.00029 0.00022 0.00051 0.53148
D17 -0.65613 0.00001 0.00269 0.00010 0.00279 -0.65333
D18 2.58174 0.00000 0.00036 0.00021 0.00057 2.58230
D19 0.00801 -0.00000 -0.00027 0.00023 -0.00004 0.00797
D20 -3.12668 -0.00000 0.00024 0.00008 0.00033 -3.12635
D21 -3.13389 -0.00000 -0.00039 0.00013 -0.00026 -3.13415
D22 0.01461 -0.00000 0.00012 -0.00002 0.00010 0.01471
D23 -0.00059 0.00000 0.00009 -0.00014 -0.00005 -0.00064
D24 -3.12852 0.00000 -0.00006 -0.00007 -0.00013 -3.12865
D25 3.14136 0.00000 0.00024 -0.00002 0.00022 3.14158
D26 0.01344 0.00000 0.00009 0.00005 0.00014 0.01358
D27 -0.00745 0.00000 0.00003 0.00000 0.00003 -0.00742
D28 3.13746 -0.00000 -0.00003 0.00012 0.00009 3.13754
D29 3.13374 0.00000 -0.00013 -0.00013 -0.00027 3.13348
D30 -0.00453 -0.00000 -0.00020 -0.00001 -0.00021 -0.00475
D31 -3.07143 -0.00000 -0.00166 -0.00014 -0.00180 -3.07323
D32 -0.01233 0.00000 0.00035 -0.00024 0.00011 -0.01222
D33 0.06219 -0.00001 -0.00225 0.00003 -0.00222 0.05997
D34 3.12129 -0.00000 -0.00025 -0.00007 -0.00031 3.12098
D35 -0.01199 0.00000 -0.00020 0.00001 -0.00019 -0.01218
D36 3.11953 -0.00000 -0.00019 -0.00004 -0.00023 3.11929
D37 3.13839 0.00000 0.00045 -0.00018 0.00027 3.13866
D38 -0.01328 0.00000 0.00046 -0.00023 0.00023 -0.01305
D39 3.07267 0.00001 0.00168 0.00006 0.00174 3.07442
D40 -0.09317 0.00001 0.00172 0.00003 0.00175 -0.09141
D41 0.01234 0.00000 -0.00030 0.00015 -0.00014 0.01219
D42 3.12968 0.00000 -0.00025 0.00012 -0.00013 3.12955
D43 -0.00713 -0.00000 0.00013 -0.00001 0.00012 -0.00701
D44 3.12079 -0.00000 0.00028 -0.00008 0.00020 3.12099
D45 -3.12134 -0.00000 0.00007 0.00003 0.00010 -3.12124
D46 0.00659 -0.00000 0.00022 -0.00004 0.00018 0.00676
D47 -0.00211 -0.00000 -0.00009 0.00002 -0.00008 -0.00219
D48 -3.14007 -0.00000 -0.00009 0.00010 0.00001 -3.14006
D49 3.13618 0.00000 -0.00003 -0.00010 -0.00013 3.13605
D50 -0.00178 0.00000 -0.00003 -0.00002 -0.00004 -0.00182
D51 0.00477 0.00000 0.00001 -0.00002 -0.00001 0.00475
D52 -3.13359 0.00000 0.00006 0.00003 0.00009 -3.13351
D53 -3.14037 0.00000 -0.00000 -0.00010 -0.00010 -3.14048
D54 0.00445 -0.00000 0.00005 -0.00005 -0.00000 0.00445
D55 0.00234 -0.00000 0.00014 0.00001 0.00015 0.00249
D56 -3.12938 0.00000 0.00013 0.00005 0.00019 -3.12919
D57 3.14066 -0.00000 0.00009 -0.00004 0.00005 3.14071
D58 0.00894 0.00000 0.00008 0.00000 0.00008 0.00903
Item Value Threshold Converged?
Maximum Force 0.000179 0.000450 YES
RMS Force 0.000030 0.000300 YES
Maximum Displacement 0.004983 0.001800 NO
RMS Displacement 0.001162 0.001200 YES
Predicted change in Energy=-1.510482D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.047615 -4.851168 2.131922
2 6 0 7.246337 -4.621766 3.624107
3 8 0 6.912620 -6.206283 1.831253
4 6 0 4.342756 -2.695284 0.948422
5 6 0 5.689333 -2.908191 1.271096
6 7 0 5.834380 -4.219787 1.642486
7 6 0 4.597820 -4.819408 1.570721
8 6 0 3.664181 -3.943030 1.151308
9 1 0 7.873053 -4.426063 1.579004
10 1 0 8.163513 -5.098260 3.960392
11 1 0 7.324350 -3.563360 3.839941
12 1 0 4.499724 -5.854398 1.812636
13 1 0 2.626291 -4.141753 0.988785
14 1 0 6.413055 -5.036638 4.179620
15 1 0 7.625710 -6.690968 2.223675
16 6 0 3.930701 -1.434382 0.527828
17 6 0 4.835048 -0.417079 0.441468
18 6 0 6.173939 -0.635690 0.776424
19 6 0 6.606323 -1.863060 1.189136
20 9 0 7.885316 -2.032775 1.513945
21 9 0 2.664045 -1.218278 0.215164
22 9 0 4.468050 0.790333 0.046193
23 9 0 7.023841 0.371289 0.691474
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522739 0.000000
3 O 1.394618 2.415862 0.000000
4 C 3.655786 4.393337 4.439674 0.000000
5 C 2.522125 3.301101 3.561968 1.400970 0.000000
6 N 1.452628 2.466178 2.268127 2.242940 1.370859
7 C 2.513454 3.357097 2.711015 2.228053 2.221244
8 C 3.637848 4.405367 4.017088 1.434746 2.277384
9 H 1.080639 2.147911 2.038441 3.981988 2.677196
10 H 2.156290 1.086897 2.706600 5.426274 4.260315
11 H 2.156933 1.083002 3.345054 4.243152 3.114722
12 H 2.756839 3.513502 2.438491 3.278949 3.223131
13 H 4.621487 5.340427 4.831631 2.245029 3.314151
14 H 2.151774 1.084007 2.670667 4.495411 3.676081
15 H 1.930668 2.527199 0.947318 5.326308 4.355040
16 C 4.895171 5.544349 5.775967 1.391604 2.411917
17 C 5.235860 5.798526 6.305766 2.385282 2.761109
18 C 4.513418 5.014792 5.717500 2.761293 2.375669
19 C 3.164234 3.734858 4.401104 2.423691 1.392798
20 F 3.004493 3.400581 4.297090 3.648077 2.376483
21 F 6.007290 6.648460 6.748505 2.353143 3.622590
22 F 6.544536 7.057702 7.623319 3.602671 4.083013
23 F 5.417520 5.794864 6.676520 4.081435 3.587738
6 7 8 9 10
6 N 0.000000
7 C 1.376146 0.000000
8 C 2.242234 1.347452 0.000000
9 H 2.050064 3.298778 4.258033 0.000000
10 H 3.401362 4.301448 5.428581 2.491430 0.000000
11 H 2.734907 3.763108 4.557382 2.481363 1.753459
12 H 2.117123 1.067403 2.188335 3.670704 4.313694
13 H 3.274943 2.164438 1.069168 5.287504 6.356586
14 H 2.727482 3.185690 4.233551 3.044273 1.765209
15 H 3.106989 3.619006 4.939114 2.367821 2.417052
16 C 3.553159 3.604313 2.598668 5.059374 6.566825
17 C 4.111167 4.551043 3.782477 5.157074 6.736094
18 C 3.702852 4.540766 4.168683 4.230608 5.831859
19 C 2.521028 3.594397 3.603319 2.885409 4.535551
20 F 3.000980 4.310009 4.647424 2.394203 3.931882
21 F 4.593183 4.306409 3.049739 6.267671 7.702281
22 F 5.432891 5.814656 4.926683 6.415165 7.978278
23 F 4.837068 5.796723 5.487451 4.952117 6.473071
11 12 13 14 15
11 H 0.000000
12 H 4.163812 0.000000
13 H 5.525884 2.668639 0.000000
14 H 1.765329 3.151537 5.032080 0.000000
15 H 3.533421 3.261992 5.746098 2.834266 0.000000
16 C 5.198028 4.638002 3.040366 5.698589 6.645351
17 C 5.257882 5.617560 4.364786 6.148513 7.094064
18 C 4.390880 5.577781 4.992332 5.568416 6.392853
19 C 3.230070 4.556017 4.590560 4.364853 5.041638
20 F 2.840357 5.114318 5.690424 4.277448 4.719097
21 F 6.352705 5.235956 3.024338 6.659719 7.655232
22 F 6.442485 6.875592 5.348460 7.404178 8.407265
23 F 5.048229 6.810826 6.308280 6.464201 7.251577
16 17 18 19 20
16 C 0.000000
17 C 1.363894 0.000000
18 C 2.394123 1.397360 0.000000
19 C 2.789274 2.405678 1.365183 0.000000
20 F 4.119402 3.614528 2.329076 1.330461 0.000000
21 F 1.322451 2.325163 3.601913 4.111681 5.441682
22 F 2.338818 1.322412 2.340264 3.594304 4.669254
23 F 3.585351 2.339839 1.320439 2.326866 2.682932
21 22 23
21 F 0.000000
22 F 2.705088 0.000000
23 F 4.664913 2.669092 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793689 -0.449979 -0.169930
2 6 0 -3.180996 -0.921572 1.225178
3 8 0 -3.822446 0.271135 -0.775416
4 6 0 0.436019 1.253785 0.005984
5 6 0 -0.330090 0.085609 -0.099657
6 7 0 -1.651684 0.447336 -0.142056
7 6 0 -1.718545 1.818673 -0.048555
8 6 0 -0.484808 2.353601 0.037295
9 1 0 -2.518889 -1.296000 -0.783537
10 1 0 -4.031912 -1.595789 1.173019
11 1 0 -2.361349 -1.457567 1.687544
12 1 0 -2.669686 2.302416 -0.074499
13 1 0 -0.240197 3.392398 0.102003
14 1 0 -3.445055 -0.073054 1.845952
15 1 0 -4.628944 -0.223248 -0.724829
16 6 0 1.823480 1.160101 0.058279
17 6 0 2.424596 -0.063425 0.015293
18 6 0 1.651932 -1.223948 -0.078477
19 6 0 0.289331 -1.161386 -0.134412
20 9 0 -0.416381 -2.286784 -0.209066
21 9 0 2.561081 2.253617 0.153384
22 9 0 3.741005 -0.178974 0.065174
23 9 0 2.262519 -2.394342 -0.108818
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9028131 0.3982175 0.2886498
Standard basis: 6-31G(d) (6D, 7F)
There are 254 symmetry adapted cartesian basis functions of A symmetry.
There are 254 symmetry adapted basis functions of A symmetry.
254 basis functions, 476 primitive gaussians, 254 cartesian basis functions
59 alpha electrons 59 beta electrons
nuclear repulsion energy 1152.7651349488 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 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 on.
One-electron integrals computed using PRISM.
NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254
NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000029 0.000058 0.000015 Ang= 0.01 deg.
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.
SCF Done: E(RHF) = -909.764272968 A.U. after 9 cycles
NFock= 9 Conv=0.49D-08 -V/T= 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000064663 0.000059309 -0.000029446
2 6 0.000016299 -0.000018019 0.000018986
3 8 0.000036253 -0.000010298 0.000019206
4 6 0.000057868 0.000046470 0.000016862
5 6 -0.000046313 0.000017981 -0.000032377
6 7 0.000049793 -0.000027619 0.000014721
7 6 -0.000001699 0.000033514 -0.000002504
8 6 -0.000002916 -0.000050927 0.000001646
9 1 0.000001265 -0.000014000 0.000009688
10 1 -0.000008483 0.000004598 -0.000003721
11 1 -0.000001734 -0.000009478 -0.000008055
12 1 -0.000002370 -0.000005513 0.000003485
13 1 -0.000002248 0.000004307 -0.000005081
14 1 0.000003260 0.000003385 -0.000002375
15 1 -0.000026786 0.000016065 -0.000014010
16 6 -0.000031026 -0.000035546 0.000013027
17 6 0.000035773 0.000034087 -0.000004140
18 6 -0.000020307 0.000040233 -0.000009188
19 6 0.000003879 -0.000051968 0.000008248
20 9 -0.000013503 0.000002510 -0.000003406
21 9 0.000021432 -0.000007554 0.000003382
22 9 0.000003834 -0.000017463 0.000003900
23 9 -0.000007609 -0.000014075 0.000001151
-------------------------------------------------------------------
Cartesian Forces: Max 0.000064663 RMS 0.000024298
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000054235 RMS 0.000011285
Search for a local minimum.
Step number 14 out of a maximum of 132
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7 8 9 10
11 12 13 14
DE= -2.49D-07 DEPred=-1.51D-07 R= 1.65D+00
Trust test= 1.65D+00 RLast= 8.22D-03 DXMaxT set to 5.53D-01
ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00131 0.00281 0.00376 0.01332 0.01465
Eigenvalues --- 0.01613 0.01813 0.01917 0.01962 0.02000
Eigenvalues --- 0.02135 0.02181 0.02483 0.02502 0.02541
Eigenvalues --- 0.04897 0.05560 0.05597 0.05645 0.06849
Eigenvalues --- 0.08597 0.15704 0.15956 0.16012 0.16190
Eigenvalues --- 0.16219 0.16533 0.16847 0.18895 0.22270
Eigenvalues --- 0.24375 0.24887 0.24969 0.25000 0.25029
Eigenvalues --- 0.25123 0.25207 0.25759 0.27589 0.28935
Eigenvalues --- 0.31715 0.33827 0.33877 0.33926 0.34371
Eigenvalues --- 0.35928 0.36721 0.37616 0.38436 0.38517
Eigenvalues --- 0.39934 0.42302 0.42694 0.47307 0.49475
Eigenvalues --- 0.54079 0.54980 0.55114 0.57056 0.57100
Eigenvalues --- 0.57320 0.58480 0.64634
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5
RFO step: Lambda=-6.45639062D-08.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.17245 -0.16631 -0.00615 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00027315 RMS(Int)= 0.00000005
Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87756 0.00000 0.00002 0.00000 0.00003 2.87758
R2 2.63545 -0.00001 0.00002 0.00000 0.00002 2.63547
R3 2.74507 -0.00005 -0.00007 -0.00009 -0.00016 2.74491
R4 2.04211 -0.00001 -0.00001 -0.00001 -0.00002 2.04209
R5 2.05394 -0.00001 -0.00000 -0.00002 -0.00002 2.05392
R6 2.04658 -0.00001 0.00000 -0.00002 -0.00002 2.04656
R7 2.04848 -0.00001 0.00000 -0.00001 -0.00001 2.04847
R8 1.79017 -0.00003 -0.00001 -0.00004 -0.00004 1.79013
R9 2.64745 -0.00005 -0.00003 -0.00007 -0.00010 2.64735
R10 2.71128 0.00003 0.00003 0.00007 0.00010 2.71137
R11 2.62975 -0.00002 -0.00003 -0.00005 -0.00008 2.62967
R12 2.59055 -0.00001 0.00001 0.00001 0.00001 2.59056
R13 2.63201 -0.00003 -0.00002 -0.00006 -0.00008 2.63193
R14 2.60054 -0.00001 0.00000 0.00001 0.00002 2.60055
R15 2.54631 -0.00002 -0.00002 -0.00003 -0.00005 2.54626
R16 2.01710 0.00001 0.00000 0.00001 0.00001 2.01711
R17 2.02044 0.00000 -0.00000 0.00000 0.00000 2.02044
R18 2.57739 0.00003 0.00003 0.00005 0.00007 2.57746
R19 2.49907 -0.00002 0.00000 -0.00003 -0.00003 2.49904
R20 2.64063 -0.00003 -0.00004 -0.00005 -0.00008 2.64055
R21 2.49900 -0.00002 -0.00000 -0.00002 -0.00002 2.49897
R22 2.57982 0.00002 0.00003 0.00004 0.00007 2.57989
R23 2.49527 -0.00002 -0.00000 -0.00002 -0.00002 2.49525
R24 2.51421 -0.00001 0.00000 -0.00002 -0.00001 2.51419
A1 1.95011 -0.00001 0.00000 -0.00011 -0.00010 1.95001
A2 1.95378 0.00002 -0.00001 0.00011 0.00010 1.95388
A3 1.92031 -0.00000 -0.00002 -0.00006 -0.00007 1.92024
A4 1.84300 -0.00000 0.00001 0.00008 0.00009 1.84308
A5 1.92396 -0.00000 0.00000 -0.00010 -0.00010 1.92386
A6 1.86982 0.00000 0.00001 0.00009 0.00010 1.86992
A7 1.92546 0.00000 0.00000 0.00002 0.00002 1.92548
A8 1.93042 -0.00001 -0.00002 -0.00007 -0.00009 1.93033
A9 1.92219 0.00000 0.00001 0.00001 0.00001 1.92220
A10 1.88178 0.00000 0.00001 0.00001 0.00003 1.88180
A11 1.89899 0.00000 0.00001 0.00002 0.00003 1.89902
A12 1.90421 0.00000 -0.00001 0.00001 -0.00000 1.90421
A13 1.91238 0.00000 0.00000 0.00002 0.00002 1.91240
A14 1.86488 -0.00000 -0.00000 -0.00001 -0.00001 1.86487
A15 2.08508 0.00001 0.00001 0.00001 0.00002 2.08510
A16 2.33322 -0.00001 -0.00000 -0.00001 -0.00001 2.33321
A17 1.88546 0.00001 0.00001 0.00003 0.00004 1.88550
A18 2.10044 0.00001 -0.00000 0.00001 0.00001 2.10045
A19 2.29725 -0.00002 -0.00000 -0.00004 -0.00004 2.29721
A20 2.20870 0.00000 0.00003 -0.00000 0.00003 2.20873
A21 2.18789 0.00000 0.00000 0.00002 0.00002 2.18791
A22 1.88355 -0.00000 -0.00001 -0.00002 -0.00003 1.88353
A23 1.93419 0.00000 0.00001 0.00002 0.00002 1.93421
A24 2.08662 0.00000 0.00003 0.00001 0.00004 2.08666
A25 2.26206 -0.00000 -0.00003 -0.00002 -0.00006 2.26200
A26 1.85660 -0.00001 -0.00000 -0.00002 -0.00002 1.85658
A27 2.21338 -0.00000 -0.00001 -0.00003 -0.00004 2.21335
A28 2.21311 0.00001 0.00001 0.00004 0.00006 2.21317
A29 2.09281 0.00000 0.00001 0.00000 0.00001 2.09282
A30 2.09801 -0.00000 0.00002 -0.00000 0.00001 2.09803
A31 2.09235 0.00000 -0.00002 -0.00000 -0.00002 2.09233
A32 2.09838 -0.00001 -0.00001 -0.00002 -0.00003 2.09836
A33 2.11289 0.00000 -0.00003 -0.00001 -0.00004 2.11285
A34 2.07191 0.00001 0.00004 0.00003 0.00007 2.07197
A35 2.11366 -0.00001 -0.00001 -0.00001 -0.00002 2.11364
A36 2.07372 0.00001 0.00003 0.00003 0.00006 2.07379
A37 2.09580 0.00000 -0.00003 -0.00002 -0.00004 2.09576
A38 2.07590 0.00000 0.00001 0.00001 0.00002 2.07592
A39 2.12096 -0.00000 0.00002 0.00000 0.00002 2.12098
A40 2.08628 -0.00000 -0.00003 -0.00001 -0.00004 2.08624
D1 1.08571 -0.00000 0.00002 -0.00017 -0.00015 1.08556
D2 -3.11707 -0.00000 0.00002 -0.00018 -0.00016 -3.11723
D3 -1.01082 -0.00001 -0.00000 -0.00021 -0.00021 -1.01104
D4 -3.13441 -0.00000 0.00002 -0.00007 -0.00005 -3.13446
D5 -1.05401 -0.00000 0.00003 -0.00008 -0.00006 -1.05407
D6 1.05223 -0.00000 0.00001 -0.00011 -0.00011 1.05213
D7 -1.05740 0.00001 0.00003 0.00007 0.00009 -1.05731
D8 1.02300 0.00001 0.00003 0.00006 0.00008 1.02308
D9 3.12925 0.00001 0.00001 0.00003 0.00003 3.12928
D10 -0.88966 0.00001 0.00058 0.00004 0.00062 -0.88904
D11 -3.01779 -0.00000 0.00058 -0.00008 0.00050 -3.01729
D12 1.25138 -0.00000 0.00056 -0.00017 0.00039 1.25176
D13 1.45326 0.00001 0.00049 0.00020 0.00069 1.45395
D14 -1.59429 0.00001 0.00009 0.00028 0.00036 -1.59393
D15 -2.70416 0.00000 0.00050 0.00018 0.00068 -2.70349
D16 0.53148 0.00000 0.00009 0.00026 0.00035 0.53183
D17 -0.65333 0.00000 0.00051 0.00015 0.00065 -0.65268
D18 2.58230 0.00000 0.00010 0.00023 0.00033 2.58263
D19 0.00797 -0.00001 -0.00001 -0.00028 -0.00029 0.00768
D20 -3.12635 -0.00000 0.00006 -0.00013 -0.00007 -3.12642
D21 -3.13415 -0.00000 -0.00005 -0.00014 -0.00019 -3.13433
D22 0.01471 -0.00000 0.00002 0.00002 0.00004 0.01475
D23 -0.00064 0.00001 -0.00001 0.00023 0.00023 -0.00042
D24 -3.12865 0.00000 -0.00002 0.00016 0.00013 -3.12851
D25 3.14158 0.00000 0.00004 0.00006 0.00010 -3.14151
D26 0.01358 -0.00000 0.00003 -0.00002 0.00001 0.01359
D27 -0.00742 0.00000 0.00001 -0.00000 0.00000 -0.00741
D28 3.13754 -0.00000 0.00002 -0.00015 -0.00013 3.13741
D29 3.13348 0.00000 -0.00005 0.00019 0.00015 3.13362
D30 -0.00475 0.00000 -0.00004 0.00005 0.00001 -0.00474
D31 -3.07323 0.00000 -0.00033 0.00030 -0.00003 -3.07326
D32 -0.01222 0.00000 0.00002 0.00023 0.00025 -0.01197
D33 0.05997 0.00000 -0.00041 0.00012 -0.00029 0.05968
D34 3.12098 0.00000 -0.00006 0.00005 -0.00001 3.12097
D35 -0.01218 0.00000 -0.00004 0.00001 -0.00002 -0.01221
D36 3.11929 -0.00000 -0.00004 -0.00004 -0.00008 3.11922
D37 3.13866 0.00000 0.00005 0.00021 0.00026 3.13892
D38 -0.01305 0.00000 0.00004 0.00016 0.00021 -0.01285
D39 3.07442 0.00000 0.00032 -0.00015 0.00017 3.07459
D40 -0.09141 -0.00000 0.00032 -0.00012 0.00020 -0.09122
D41 0.01219 0.00000 -0.00003 -0.00008 -0.00011 0.01209
D42 3.12955 -0.00000 -0.00003 -0.00006 -0.00008 3.12947
D43 -0.00701 -0.00000 0.00002 -0.00010 -0.00008 -0.00709
D44 3.12099 -0.00000 0.00004 -0.00002 0.00001 3.12100
D45 -3.12124 -0.00000 0.00002 -0.00013 -0.00011 -3.12135
D46 0.00676 -0.00000 0.00003 -0.00005 -0.00002 0.00674
D47 -0.00219 -0.00000 -0.00001 -0.00005 -0.00006 -0.00225
D48 -3.14006 -0.00000 0.00000 -0.00010 -0.00010 -3.14016
D49 3.13605 0.00000 -0.00002 0.00010 0.00008 3.13613
D50 -0.00182 0.00000 -0.00001 0.00004 0.00004 -0.00179
D51 0.00475 0.00000 -0.00000 0.00008 0.00007 0.00483
D52 -3.13351 -0.00000 0.00002 0.00001 0.00003 -3.13348
D53 -3.14048 0.00000 -0.00002 0.00013 0.00012 -3.14036
D54 0.00445 0.00000 -0.00000 0.00007 0.00007 0.00452
D55 0.00249 -0.00000 0.00003 -0.00006 -0.00003 0.00246
D56 -3.12919 0.00000 0.00003 -0.00001 0.00002 -3.12917
D57 3.14071 0.00000 0.00001 0.00000 0.00001 3.14072
D58 0.00903 0.00000 0.00002 0.00005 0.00007 0.00909
Item Value Threshold Converged?
Maximum Force 0.000054 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.001157 0.001800 YES
RMS Displacement 0.000273 0.001200 YES
Predicted change in Energy=-3.228027D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5227 -DE/DX = 0.0 !
! R2 R(1,3) 1.3946 -DE/DX = 0.0 !
! R3 R(1,6) 1.4526 -DE/DX = -0.0001 !
! R4 R(1,9) 1.0806 -DE/DX = 0.0 !
! R5 R(2,10) 1.0869 -DE/DX = 0.0 !
! R6 R(2,11) 1.083 -DE/DX = 0.0 !
! R7 R(2,14) 1.084 -DE/DX = 0.0 !
! R8 R(3,15) 0.9473 -DE/DX = 0.0 !
! R9 R(4,5) 1.401 -DE/DX = -0.0001 !
! R10 R(4,8) 1.4347 -DE/DX = 0.0 !
! R11 R(4,16) 1.3916 -DE/DX = 0.0 !
! R12 R(5,6) 1.3709 -DE/DX = 0.0 !
! R13 R(5,19) 1.3928 -DE/DX = 0.0 !
! R14 R(6,7) 1.3761 -DE/DX = 0.0 !
! R15 R(7,8) 1.3475 -DE/DX = 0.0 !
! R16 R(7,12) 1.0674 -DE/DX = 0.0 !
! R17 R(8,13) 1.0692 -DE/DX = 0.0 !
! R18 R(16,17) 1.3639 -DE/DX = 0.0 !
! R19 R(16,21) 1.3225 -DE/DX = 0.0 !
! R20 R(17,18) 1.3974 -DE/DX = 0.0 !
! R21 R(17,22) 1.3224 -DE/DX = 0.0 !
! R22 R(18,19) 1.3652 -DE/DX = 0.0 !
! R23 R(18,23) 1.3204 -DE/DX = 0.0 !
! R24 R(19,20) 1.3305 -DE/DX = 0.0 !
! A1 A(2,1,3) 111.7331 -DE/DX = 0.0 !
! A2 A(2,1,6) 111.9432 -DE/DX = 0.0 !
! A3 A(2,1,9) 110.0259 -DE/DX = 0.0 !
! A4 A(3,1,6) 105.5959 -DE/DX = 0.0 !
! A5 A(3,1,9) 110.2348 -DE/DX = 0.0 !
! A6 A(6,1,9) 107.1326 -DE/DX = 0.0 !
! A7 A(1,2,10) 110.3204 -DE/DX = 0.0 !
! A8 A(1,2,11) 110.605 -DE/DX = 0.0 !
! A9 A(1,2,14) 110.1332 -DE/DX = 0.0 !
! A10 A(10,2,11) 107.818 -DE/DX = 0.0 !
! A11 A(10,2,14) 108.804 -DE/DX = 0.0 !
! A12 A(11,2,14) 109.1033 -DE/DX = 0.0 !
! A13 A(1,3,15) 109.5711 -DE/DX = 0.0 !
! A14 A(5,4,8) 106.8497 -DE/DX = 0.0 !
! A15 A(5,4,16) 119.4664 -DE/DX = 0.0 !
! A16 A(8,4,16) 133.6839 -DE/DX = 0.0 !
! A17 A(4,5,6) 108.0291 -DE/DX = 0.0 !
! A18 A(4,5,19) 120.3465 -DE/DX = 0.0 !
! A19 A(6,5,19) 131.6227 -DE/DX = 0.0 !
! A20 A(1,6,5) 126.5489 -DE/DX = 0.0 !
! A21 A(1,6,7) 125.3569 -DE/DX = 0.0 !
! A22 A(5,6,7) 107.9197 -DE/DX = 0.0 !
! A23 A(6,7,8) 110.8209 -DE/DX = 0.0 !
! A24 A(6,7,12) 119.5547 -DE/DX = 0.0 !
! A25 A(8,7,12) 129.6066 -DE/DX = 0.0 !
! A26 A(4,8,7) 106.3756 -DE/DX = 0.0 !
! A27 A(4,8,13) 126.8175 -DE/DX = 0.0 !
! A28 A(7,8,13) 126.8019 -DE/DX = 0.0 !
! A29 A(4,16,17) 119.9095 -DE/DX = 0.0 !
! A30 A(4,16,21) 120.2072 -DE/DX = 0.0 !
! A31 A(17,16,21) 119.8831 -DE/DX = 0.0 !
! A32 A(16,17,18) 120.2285 -DE/DX = 0.0 !
! A33 A(16,17,22) 121.0596 -DE/DX = 0.0 !
! A34 A(18,17,22) 118.7115 -DE/DX = 0.0 !
! A35 A(17,18,19) 121.1037 -DE/DX = 0.0 !
! A36 A(17,18,23) 118.8155 -DE/DX = 0.0 !
! A37 A(19,18,23) 120.0805 -DE/DX = 0.0 !
! A38 A(5,19,18) 118.9403 -DE/DX = 0.0 !
! A39 A(5,19,20) 121.522 -DE/DX = 0.0 !
! A40 A(18,19,20) 119.5352 -DE/DX = 0.0 !
! D1 D(3,1,2,10) 62.2067 -DE/DX = 0.0 !
! D2 D(3,1,2,11) -178.595 -DE/DX = 0.0 !
! D3 D(3,1,2,14) -57.916 -DE/DX = 0.0 !
! D4 D(6,1,2,10) -179.5887 -DE/DX = 0.0 !
! D5 D(6,1,2,11) -60.3905 -DE/DX = 0.0 !
! D6 D(6,1,2,14) 60.2886 -DE/DX = 0.0 !
! D7 D(9,1,2,10) -60.5847 -DE/DX = 0.0 !
! D8 D(9,1,2,11) 58.6135 -DE/DX = 0.0 !
! D9 D(9,1,2,14) 179.2926 -DE/DX = 0.0 !
! D10 D(2,1,3,15) -50.9738 -DE/DX = 0.0 !
! D11 D(6,1,3,15) -172.9066 -DE/DX = 0.0 !
! D12 D(9,1,3,15) 71.6986 -DE/DX = 0.0 !
! D13 D(2,1,6,5) 83.2655 -DE/DX = 0.0 !
! D14 D(2,1,6,7) -91.346 -DE/DX = 0.0 !
! D15 D(3,1,6,5) -154.9372 -DE/DX = 0.0 !
! D16 D(3,1,6,7) 30.4513 -DE/DX = 0.0 !
! D17 D(9,1,6,5) -37.4333 -DE/DX = 0.0 !
! D18 D(9,1,6,7) 147.9551 -DE/DX = 0.0 !
! D19 D(8,4,5,6) 0.4567 -DE/DX = 0.0 !
! D20 D(8,4,5,19) -179.1268 -DE/DX = 0.0 !
! D21 D(16,4,5,6) -179.5734 -DE/DX = 0.0 !
! D22 D(16,4,5,19) 0.8431 -DE/DX = 0.0 !
! D23 D(5,4,8,7) -0.0369 -DE/DX = 0.0 !
! D24 D(5,4,8,13) -179.2582 -DE/DX = 0.0 !
! D25 D(16,4,8,7) -180.0006 -DE/DX = 0.0 !
! D26 D(16,4,8,13) 0.778 -DE/DX = 0.0 !
! D27 D(5,4,16,17) -0.4251 -DE/DX = 0.0 !
! D28 D(5,4,16,21) 179.768 -DE/DX = 0.0 !
! D29 D(8,4,16,17) 179.5351 -DE/DX = 0.0 !
! D30 D(8,4,16,21) -0.2719 -DE/DX = 0.0 !
! D31 D(4,5,6,1) -176.0832 -DE/DX = 0.0 !
! D32 D(4,5,6,7) -0.7001 -DE/DX = 0.0 !
! D33 D(19,5,6,1) 3.436 -DE/DX = 0.0 !
! D34 D(19,5,6,7) 178.8191 -DE/DX = 0.0 !
! D35 D(4,5,19,18) -0.698 -DE/DX = 0.0 !
! D36 D(4,5,19,20) 178.7224 -DE/DX = 0.0 !
! D37 D(6,5,19,18) 179.8318 -DE/DX = 0.0 !
! D38 D(6,5,19,20) -0.7478 -DE/DX = 0.0 !
! D39 D(1,6,7,8) 176.151 -DE/DX = 0.0 !
! D40 D(1,6,7,12) -5.2375 -DE/DX = 0.0 !
! D41 D(5,6,7,8) 0.6986 -DE/DX = 0.0 !
! D42 D(5,6,7,12) 179.3101 -DE/DX = 0.0 !
! D43 D(6,7,8,4) -0.4019 -DE/DX = 0.0 !
! D44 D(6,7,8,13) 178.8196 -DE/DX = 0.0 !
! D45 D(12,7,8,4) -178.8341 -DE/DX = 0.0 !
! D46 D(12,7,8,13) 0.3874 -DE/DX = 0.0 !
! D47 D(4,16,17,18) -0.1253 -DE/DX = 0.0 !
! D48 D(4,16,17,22) -179.912 -DE/DX = 0.0 !
! D49 D(21,16,17,18) 179.6823 -DE/DX = 0.0 !
! D50 D(21,16,17,22) -0.1044 -DE/DX = 0.0 !
! D51 D(16,17,18,19) 0.2723 -DE/DX = 0.0 !
! D52 D(16,17,18,23) -179.5368 -DE/DX = 0.0 !
! D53 D(22,17,18,19) -179.936 -DE/DX = 0.0 !
! D54 D(22,17,18,23) 0.2549 -DE/DX = 0.0 !
! D55 D(17,18,19,5) 0.1426 -DE/DX = 0.0 !
! D56 D(17,18,19,20) -179.2896 -DE/DX = 0.0 !
! D57 D(23,18,19,5) 179.9493 -DE/DX = 0.0 !
! D58 D(23,18,19,20) 0.5171 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.047615 -4.851168 2.131922
2 6 0 7.246337 -4.621766 3.624107
3 8 0 6.912620 -6.206283 1.831253
4 6 0 4.342756 -2.695284 0.948422
5 6 0 5.689333 -2.908191 1.271096
6 7 0 5.834380 -4.219787 1.642486
7 6 0 4.597820 -4.819408 1.570721
8 6 0 3.664181 -3.943030 1.151308
9 1 0 7.873053 -4.426063 1.579004
10 1 0 8.163513 -5.098260 3.960392
11 1 0 7.324350 -3.563360 3.839941
12 1 0 4.499724 -5.854398 1.812636
13 1 0 2.626291 -4.141753 0.988785
14 1 0 6.413055 -5.036638 4.179620
15 1 0 7.625710 -6.690968 2.223675
16 6 0 3.930701 -1.434382 0.527828
17 6 0 4.835048 -0.417079 0.441468
18 6 0 6.173939 -0.635690 0.776424
19 6 0 6.606323 -1.863060 1.189136
20 9 0 7.885316 -2.032775 1.513945
21 9 0 2.664045 -1.218278 0.215164
22 9 0 4.468050 0.790333 0.046193
23 9 0 7.023841 0.371289 0.691474
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.522739 0.000000
3 O 1.394618 2.415862 0.000000
4 C 3.655786 4.393337 4.439674 0.000000
5 C 2.522125 3.301101 3.561968 1.400970 0.000000
6 N 1.452628 2.466178 2.268127 2.242940 1.370859
7 C 2.513454 3.357097 2.711015 2.228053 2.221244
8 C 3.637848 4.405367 4.017088 1.434746 2.277384
9 H 1.080639 2.147911 2.038441 3.981988 2.677196
10 H 2.156290 1.086897 2.706600 5.426274 4.260315
11 H 2.156933 1.083002 3.345054 4.243152 3.114722
12 H 2.756839 3.513502 2.438491 3.278949 3.223131
13 H 4.621487 5.340427 4.831631 2.245029 3.314151
14 H 2.151774 1.084007 2.670667 4.495411 3.676081
15 H 1.930668 2.527199 0.947318 5.326308 4.355040
16 C 4.895171 5.544349 5.775967 1.391604 2.411917
17 C 5.235860 5.798526 6.305766 2.385282 2.761109
18 C 4.513418 5.014792 5.717500 2.761293 2.375669
19 C 3.164234 3.734858 4.401104 2.423691 1.392798
20 F 3.004493 3.400581 4.297090 3.648077 2.376483
21 F 6.007290 6.648460 6.748505 2.353143 3.622590
22 F 6.544536 7.057702 7.623319 3.602671 4.083013
23 F 5.417520 5.794864 6.676520 4.081435 3.587738
6 7 8 9 10
6 N 0.000000
7 C 1.376146 0.000000
8 C 2.242234 1.347452 0.000000
9 H 2.050064 3.298778 4.258033 0.000000
10 H 3.401362 4.301448 5.428581 2.491430 0.000000
11 H 2.734907 3.763108 4.557382 2.481363 1.753459
12 H 2.117123 1.067403 2.188335 3.670704 4.313694
13 H 3.274943 2.164438 1.069168 5.287504 6.356586
14 H 2.727482 3.185690 4.233551 3.044273 1.765209
15 H 3.106989 3.619006 4.939114 2.367821 2.417052
16 C 3.553159 3.604313 2.598668 5.059374 6.566825
17 C 4.111167 4.551043 3.782477 5.157074 6.736094
18 C 3.702852 4.540766 4.168683 4.230608 5.831859
19 C 2.521028 3.594397 3.603319 2.885409 4.535551
20 F 3.000980 4.310009 4.647424 2.394203 3.931882
21 F 4.593183 4.306409 3.049739 6.267671 7.702281
22 F 5.432891 5.814656 4.926683 6.415165 7.978278
23 F 4.837068 5.796723 5.487451 4.952117 6.473071
11 12 13 14 15
11 H 0.000000
12 H 4.163812 0.000000
13 H 5.525884 2.668639 0.000000
14 H 1.765329 3.151537 5.032080 0.000000
15 H 3.533421 3.261992 5.746098 2.834266 0.000000
16 C 5.198028 4.638002 3.040366 5.698589 6.645351
17 C 5.257882 5.617560 4.364786 6.148513 7.094064
18 C 4.390880 5.577781 4.992332 5.568416 6.392853
19 C 3.230070 4.556017 4.590560 4.364853 5.041638
20 F 2.840357 5.114318 5.690424 4.277448 4.719097
21 F 6.352705 5.235956 3.024338 6.659719 7.655232
22 F 6.442485 6.875592 5.348460 7.404178 8.407265
23 F 5.048229 6.810826 6.308280 6.464201 7.251577
16 17 18 19 20
16 C 0.000000
17 C 1.363894 0.000000
18 C 2.394123 1.397360 0.000000
19 C 2.789274 2.405678 1.365183 0.000000
20 F 4.119402 3.614528 2.329076 1.330461 0.000000
21 F 1.322451 2.325163 3.601913 4.111681 5.441682
22 F 2.338818 1.322412 2.340264 3.594304 4.669254
23 F 3.585351 2.339839 1.320439 2.326866 2.682932
21 22 23
21 F 0.000000
22 F 2.705088 0.000000
23 F 4.664913 2.669092 0.000000
Stoichiometry C10H7F4NO
Framework group C1[X(C10H7F4NO)]
Deg. of freedom 63
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.793689 -0.449979 -0.169930
2 6 0 -3.180996 -0.921572 1.225178
3 8 0 -3.822446 0.271135 -0.775416
4 6 0 0.436019 1.253785 0.005984
5 6 0 -0.330090 0.085609 -0.099657
6 7 0 -1.651684 0.447336 -0.142056
7 6 0 -1.718545 1.818673 -0.048555
8 6 0 -0.484808 2.353601 0.037295
9 1 0 -2.518889 -1.296000 -0.783537
10 1 0 -4.031912 -1.595789 1.173019
11 1 0 -2.361349 -1.457567 1.687544
12 1 0 -2.669686 2.302416 -0.074499
13 1 0 -0.240197 3.392398 0.102003
14 1 0 -3.445055 -0.073054 1.845952
15 1 0 -4.628944 -0.223248 -0.724829
16 6 0 1.823480 1.160101 0.058279
17 6 0 2.424596 -0.063425 0.015293
18 6 0 1.651932 -1.223948 -0.078477
19 6 0 0.289331 -1.161386 -0.134412
20 9 0 -0.416381 -2.286784 -0.209066
21 9 0 2.561081 2.253617 0.153384
22 9 0 3.741005 -0.178974 0.065174
23 9 0 2.262519 -2.394342 -0.108818
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9028131 0.3982175 0.2886498
SCF density gives NOpUse= 1 NOpAll= 1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
BldTbl: Degeneracy threshold= 1.00D-02
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -26.33830 -26.32948 -26.32539 -26.32341 -20.59437
Alpha occ. eigenvalues -- -15.62781 -11.34937 -11.34602 -11.34466 -11.34127
Alpha occ. eigenvalues -- -11.33650 -11.29735 -11.27947 -11.25581 -11.23954
Alpha occ. eigenvalues -- -11.23036 -1.65994 -1.65043 -1.64269 -1.63186
Alpha occ. eigenvalues -- -1.41916 -1.32482 -1.18144 -1.10263 -1.05246
Alpha occ. eigenvalues -- -1.02497 -1.00448 -0.91091 -0.89061 -0.86375
Alpha occ. eigenvalues -- -0.82271 -0.79964 -0.77738 -0.75816 -0.74135
Alpha occ. eigenvalues -- -0.73714 -0.73293 -0.72538 -0.71471 -0.69940
Alpha occ. eigenvalues -- -0.68545 -0.68328 -0.68208 -0.66707 -0.66043
Alpha occ. eigenvalues -- -0.63236 -0.60833 -0.59351 -0.58460 -0.57365
Alpha occ. eigenvalues -- -0.56784 -0.56106 -0.54909 -0.53358 -0.48786
Alpha occ. eigenvalues -- -0.46354 -0.39834 -0.32399 -0.30113
Alpha virt. eigenvalues -- 0.12227 0.15421 0.19595 0.22438 0.22711
Alpha virt. eigenvalues -- 0.26336 0.27429 0.28822 0.29432 0.30245
Alpha virt. eigenvalues -- 0.31567 0.32587 0.37092 0.38522 0.40035
Alpha virt. eigenvalues -- 0.41347 0.41963 0.45320 0.46988 0.48164
Alpha virt. eigenvalues -- 0.49888 0.55553 0.59016 0.60633 0.62125
Alpha virt. eigenvalues -- 0.64166 0.65496 0.69090 0.69584 0.71705
Alpha virt. eigenvalues -- 0.72764 0.74660 0.75713 0.77055 0.77420
Alpha virt. eigenvalues -- 0.78616 0.79462 0.80686 0.82003 0.83357
Alpha virt. eigenvalues -- 0.83776 0.83883 0.85293 0.87401 0.90566
Alpha virt. eigenvalues -- 0.91273 0.93109 0.94429 0.98454 1.00087
Alpha virt. eigenvalues -- 1.02637 1.04275 1.05306 1.06854 1.07954
Alpha virt. eigenvalues -- 1.10801 1.11491 1.12563 1.13783 1.13819
Alpha virt. eigenvalues -- 1.15438 1.17352 1.18801 1.20189 1.21397
Alpha virt. eigenvalues -- 1.23679 1.25683 1.27086 1.28643 1.29322
Alpha virt. eigenvalues -- 1.32806 1.33556 1.40789 1.42896 1.45245
Alpha virt. eigenvalues -- 1.45315 1.48257 1.49928 1.50687 1.51660
Alpha virt. eigenvalues -- 1.53034 1.54590 1.55220 1.57802 1.59791
Alpha virt. eigenvalues -- 1.61241 1.63009 1.64337 1.64976 1.66323
Alpha virt. eigenvalues -- 1.68104 1.70953 1.71220 1.72058 1.72698
Alpha virt. eigenvalues -- 1.74147 1.76910 1.79852 1.80724 1.82790
Alpha virt. eigenvalues -- 1.90765 1.93735 1.95854 1.97737 2.01506
Alpha virt. eigenvalues -- 2.01654 2.04307 2.05476 2.06033 2.06265
Alpha virt. eigenvalues -- 2.07101 2.07372 2.08452 2.08976 2.09592
Alpha virt. eigenvalues -- 2.11830 2.14507 2.14797 2.16913 2.19493
Alpha virt. eigenvalues -- 2.21570 2.22753 2.24152 2.25991 2.27775
Alpha virt. eigenvalues -- 2.29816 2.32541 2.32960 2.34024 2.36754
Alpha virt. eigenvalues -- 2.38995 2.41377 2.42364 2.46940 2.48411
Alpha virt. eigenvalues -- 2.49250 2.50021 2.53720 2.54018 2.55442
Alpha virt. eigenvalues -- 2.56677 2.59531 2.60354 2.62075 2.62673
Alpha virt. eigenvalues -- 2.62975 2.67155 2.68667 2.70611 2.72283
Alpha virt. eigenvalues -- 2.74506 2.74834 2.78781 2.82416 2.85801
Alpha virt. eigenvalues -- 2.87167 2.89835 2.91497 2.92781 2.95319
Alpha virt. eigenvalues -- 3.00585 3.05223 3.09778 3.12576 3.14351
Alpha virt. eigenvalues -- 3.15150 3.21070 3.22856 3.26724 3.33036
Alpha virt. eigenvalues -- 3.35966 3.40852 3.41789 3.50774 3.54029
Alpha virt. eigenvalues -- 3.57307 3.62051 3.84040 3.92103 4.24552
Alpha virt. eigenvalues -- 4.42164 4.46602 4.47965 4.57201 4.58064
Alpha virt. eigenvalues -- 4.67327 4.74042 4.84103 4.87956 4.97120
Alpha virt. eigenvalues -- 5.16469 5.22072 5.83449 6.49544 7.32606
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.539541 0.371839 0.237017 0.003610 -0.030361 0.201879
2 C 0.371839 5.203855 -0.058864 -0.000046 0.000443 -0.076843
3 O 0.237017 -0.058864 8.389316 0.000032 0.000688 -0.060143
4 C 0.003610 -0.000046 0.000032 5.033871 0.544266 -0.075009
5 C -0.030361 0.000443 0.000688 0.544266 4.773908 0.312636
6 N 0.201879 -0.076843 -0.060143 -0.075009 0.312636 7.317082
7 C -0.022058 -0.001605 -0.002130 -0.065232 -0.098873 0.337652
8 C 0.002334 0.000016 -0.000001 0.473598 -0.078540 -0.063887
9 H 0.435158 -0.062221 -0.034808 -0.000036 -0.000623 -0.056909
10 H -0.036154 0.380286 -0.000014 -0.000001 -0.000036 0.005287
11 H -0.028333 0.375744 0.003254 0.000072 0.000279 -0.000756
12 H -0.001695 0.000041 0.004766 0.001683 0.004848 -0.034793
13 H -0.000063 0.000001 -0.000003 -0.023287 0.003357 0.002780
14 H -0.028664 0.378460 0.001153 -0.000061 -0.000018 -0.003037
15 H -0.024869 -0.000940 0.267199 0.000002 -0.000072 0.005868
16 C -0.000013 -0.000001 0.000001 0.439145 -0.037243 0.004481
17 C -0.000010 0.000000 -0.000000 -0.086759 -0.007394 0.000009
18 C -0.000042 -0.000015 0.000000 -0.005006 -0.069271 0.002712
19 C -0.004256 0.000558 -0.000001 -0.053496 0.418899 -0.049441
20 F 0.001154 -0.001540 0.000023 0.002651 -0.033956 -0.002925
21 F 0.000000 -0.000000 -0.000000 -0.043263 0.002283 -0.000023
22 F 0.000000 -0.000000 0.000000 0.003014 0.000002 -0.000000
23 F -0.000000 0.000000 -0.000000 0.000123 0.002636 -0.000007
7 8 9 10 11 12
1 C -0.022058 0.002334 0.435158 -0.036154 -0.028333 -0.001695
2 C -0.001605 0.000016 -0.062221 0.380286 0.375744 0.000041
3 O -0.002130 -0.000001 -0.034808 -0.000014 0.003254 0.004766
4 C -0.065232 0.473598 -0.000036 -0.000001 0.000072 0.001683
5 C -0.098873 -0.078540 -0.000623 -0.000036 0.000279 0.004848
6 N 0.337652 -0.063887 -0.056909 0.005287 -0.000756 -0.034793
7 C 4.742489 0.641576 0.002664 -0.000056 0.000001 0.385170
8 C 0.641576 4.966923 0.000050 -0.000002 -0.000018 -0.022355
9 H 0.002664 0.000050 0.515131 -0.001394 0.000466 0.000092
10 H -0.000056 -0.000002 -0.001394 0.537107 -0.022672 0.000001
11 H 0.000001 -0.000018 0.000466 -0.022672 0.499920 -0.000011
12 H 0.385170 -0.022355 0.000092 0.000001 -0.000011 0.407456
13 H -0.025580 0.381554 0.000002 -0.000000 0.000000 0.000187
14 H 0.001770 0.000020 0.004182 -0.024981 -0.020592 0.000159
15 H 0.000055 0.000008 -0.001528 0.001794 0.000063 -0.000111
16 C 0.004508 -0.043469 -0.000004 -0.000000 0.000006 -0.000063
17 C -0.000106 0.003148 -0.000008 0.000000 -0.000006 0.000002
18 C -0.000097 0.000259 -0.000001 0.000000 -0.000046 -0.000000
19 C 0.001472 0.004583 -0.001442 0.000001 -0.000580 0.000004
20 F -0.000011 -0.000059 0.005716 0.000002 0.002620 0.000000
21 F 0.000227 0.001367 0.000000 0.000000 -0.000000 0.000000
22 F 0.000000 -0.000012 0.000000 -0.000000 0.000000 -0.000000
23 F 0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000
13 14 15 16 17 18
1 C -0.000063 -0.028664 -0.024869 -0.000013 -0.000010 -0.000042
2 C 0.000001 0.378460 -0.000940 -0.000001 0.000000 -0.000015
3 O -0.000003 0.001153 0.267199 0.000001 -0.000000 0.000000
4 C -0.023287 -0.000061 0.000002 0.439145 -0.086759 -0.005006
5 C 0.003357 -0.000018 -0.000072 -0.037243 -0.007394 -0.069271
6 N 0.002780 -0.003037 0.005868 0.004481 0.000009 0.002712
7 C -0.025580 0.001770 0.000055 0.004508 -0.000106 -0.000097
8 C 0.381554 0.000020 0.000008 -0.043469 0.003148 0.000259
9 H 0.000002 0.004182 -0.001528 -0.000004 -0.000008 -0.000001
10 H -0.000000 -0.024981 0.001794 -0.000000 0.000000 0.000000
11 H 0.000000 -0.020592 0.000063 0.000006 -0.000006 -0.000046
12 H 0.000187 0.000159 -0.000111 -0.000063 0.000002 -0.000000
13 H 0.433345 0.000001 0.000000 -0.002473 -0.000020 0.000001
14 H 0.000001 0.507103 -0.000223 -0.000001 0.000000 0.000000
15 H 0.000000 -0.000223 0.297123 -0.000000 0.000000 0.000000
16 C -0.002473 -0.000001 -0.000000 4.546640 0.504563 -0.073519
17 C -0.000020 0.000000 0.000000 0.504563 4.713991 0.443938
18 C 0.000001 0.000000 0.000000 -0.073519 0.443938 4.646848
19 C -0.000050 -0.000059 0.000005 -0.005479 -0.077754 0.521121
20 F 0.000000 0.000011 0.000002 -0.000024 0.002395 -0.026691
21 F 0.000599 0.000000 0.000000 0.271951 -0.031292 0.002591
22 F 0.000000 -0.000000 -0.000000 -0.026198 0.239711 -0.025742
23 F -0.000000 -0.000000 0.000000 0.002341 -0.024904 0.241103
19 20 21 22 23
1 C -0.004256 0.001154 0.000000 0.000000 -0.000000
2 C 0.000558 -0.001540 -0.000000 -0.000000 0.000000
3 O -0.000001 0.000023 -0.000000 0.000000 -0.000000
4 C -0.053496 0.002651 -0.043263 0.003014 0.000123
5 C 0.418899 -0.033956 0.002283 0.000002 0.002636
6 N -0.049441 -0.002925 -0.000023 -0.000000 -0.000007
7 C 0.001472 -0.000011 0.000227 0.000000 0.000000
8 C 0.004583 -0.000059 0.001367 -0.000012 -0.000001
9 H -0.001442 0.005716 0.000000 0.000000 -0.000000
10 H 0.000001 0.000002 0.000000 -0.000000 0.000000
11 H -0.000580 0.002620 -0.000000 0.000000 -0.000000
12 H 0.000004 0.000000 0.000000 -0.000000 -0.000000
13 H -0.000050 0.000000 0.000599 0.000000 -0.000000
14 H -0.000059 0.000011 0.000000 -0.000000 -0.000000
15 H 0.000005 0.000002 0.000000 -0.000000 0.000000
16 C -0.005479 -0.000024 0.271951 -0.026198 0.002341
17 C -0.077754 0.002395 -0.031292 0.239711 -0.024904
18 C 0.521121 -0.026691 0.002591 -0.025742 0.241103
19 C 4.635494 0.238098 0.000002 0.002684 -0.025546
20 F 0.238098 9.195190 0.000000 -0.000000 -0.000773
21 F 0.000002 0.000000 9.163858 -0.000665 -0.000000
22 F 0.002684 -0.000000 -0.000665 9.173367 -0.000667
23 F -0.025546 -0.000773 -0.000000 -0.000667 9.168735
Mulliken charges:
1
1 C 0.383985
2 C -0.509168
3 O -0.747487
4 C -0.149872
5 C 0.292142
6 N -0.766613
7 C 0.098164
8 C -0.267091
9 H 0.195512
10 H 0.160834
11 H 0.190591
12 H 0.254619
13 H 0.229647
14 H 0.184776
15 H 0.455625
16 C 0.414850
17 C 0.320497
18 C 0.341855
19 C 0.395183
20 F -0.381881
21 F -0.367635
22 F -0.365493
23 F -0.363040
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.579497
2 C 0.027034
3 O -0.291862
4 C -0.149872
5 C 0.292142
6 N -0.766613
7 C 0.352783
8 C -0.037444
16 C 0.414850
17 C 0.320497
18 C 0.341855
19 C 0.395183
20 F -0.381881
21 F -0.367635
22 F -0.365493
23 F -0.363040
DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Entering OneElI...
OneElI was handed 2147315905 working-precision words.
Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
Requested accuracy = 0.1000D-12
ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.59D+01
NSMCal= 3081 NSMKep= 2608
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1.
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 26.
PRISM was handed 2147063615 working-precision words and 2608 shell-pairs
IPart= 0 NShTot= 2608 NBatch= 52 AvBLen= 50.2
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 27.
Electronic moments (au):
-118.00000000 -2.19981991 -0.08265129 0.29912756
-2338.74688890 -1009.89020587 -151.92266055 3.41262843
-1.65139849 0.53839284 1313.87800622 -159.91357911
-131.36046645 -958.49690924 189.42865762 -93.23329142
529.27584995 85.11753589 -13.41856189 -358.75956205
-89078.53472272 -18960.26293009 -1006.77131790 -2070.21031954
-1113.72119493 828.52752233 -550.33893724 761.50698864
284.02873821 -12856.05073741 -4595.81612374 -891.40131046
1258.48272385 314.95895391 -545.25671758
Electronic spatial extent (au): <R**2>= 3500.5598
DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Nuclear moments (au):
118.00000000 0.00000000 0.00000000 0.00000000
2277.71790123 942.44265084 85.40905173 -0.00000000
0.00000000 0.00000000 -1429.87353275 164.31761341
128.36932093 946.71886953 -230.73846076 93.41842810
-505.53661043 -102.92721503 13.30995772 351.24366726
82682.43387356 15980.90945446 493.69222101 2330.84356400
1189.31815198 -861.89077176 568.36655215 -729.20781719
-257.54313116 11139.06784906 3313.20871856 292.18965831
-1206.15834649 -301.21372891 566.43500231
Total moments (au):
-0.00000000 -2.19981991 -0.08265129 0.29912756
-61.02898767 -67.44755503 -66.51360882 3.41262843
-1.65139849 0.53839284 -115.99552654 4.40403431
-2.99114552 -11.77803971 -41.30980314 0.18513667
23.73923952 -17.80967914 -0.10860417 -7.51589479
-6396.10084916 -2979.35347563 -513.07909690 260.63324446
75.59695705 -33.36324943 18.02761491 32.29917145
26.48560705 -1716.98288835 -1282.60740518 -599.21165215
52.32437737 13.74522500 21.17828473
Traceless Quadrup. (au):
3.96772950 -2.45083785 -1.51689165 3.41262843
-1.65139849 0.53839284
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.5914 Y= -0.2101 Z= 0.7603 Tot= 5.6467
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -82.0861 YY= -90.7193 ZZ= -89.4631
XY= 4.5901 XZ= -2.2212 YZ= 0.7242
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 5.3367 YY= -3.2965 ZZ= -2.0403
XY= 4.5901 XZ= -2.2212 YZ= 0.7242
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -82.5611 YYY= 3.1346 ZZZ= -2.1290 XYY= -8.3832
XXY= -29.4027 XXZ= 0.1318 XZZ= 16.8967 YZZ= -12.6762
YYZ= -0.0773 XYZ= -5.3495
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2409.0783 YYYY= -1122.1674 ZZZZ= -193.2502 XXXY= 98.1670
XXXZ= 28.4734 YYYX= -12.5662 YYYZ= 6.7901 ZZZX= 12.1654
ZZZY= 9.9757 XXYY= -646.6981 XXZZ= -483.0915 YYZZ= -225.6918
XXYZ= 19.7079 YYXZ= 5.1771 ZZXY= 7.9768
N-N= 1.152765134949D+03 E-N=-4.453516666761D+03 KE= 9.084283022000D+02
Entering OneElI...
OneElI was handed 2147347438 working-precision words.
Calculate electrostatic properties
NBasis = 254 MinDer = 0 MaxDer = 0
NGrid = 23 NMatD = 1
Requested accuracy = 0.1000D-12
PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 15.82
Shift= 8.747436 4.524651 1.480671
Box 1 Number 0 centers from 1 to 78:
ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.51D+01
NSMCal= 3081 NSMKep= 2390
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45.
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
PRISM was handed 178853261 working-precision words and 2390 shell-pairs
IPart= 0 NShTot= 5129 NBatch= 223 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
IPart= 11 NShTot= 4140 NBatch= 180 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
IPart= 9 NShTot= 4278 NBatch= 186 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
IPart= 8 NShTot= 4370 NBatch= 190 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
IPart= 6 NShTot= 4462 NBatch= 194 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
IPart= 7 NShTot= 4439 NBatch= 193 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
IPart= 4 NShTot= 4669 NBatch= 203 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
IPart= 10 NShTot= 4232 NBatch= 184 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
IPart= 5 NShTot= 4623 NBatch= 201 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
IPart= 2 NShTot= 4853 NBatch= 211 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
IPart= 3 NShTot= 4784 NBatch= 208 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
IPart= 1 NShTot= 4991 NBatch= 217 AvBLen= 23.0
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 541.
--------------------------------------------------------
Center ---- EFG at Nuclei ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.256513 0.023224 0.233289
2 Atom 0.001519 0.025834 -0.027353
3 Atom -1.602631 0.236054 1.366578
4 Atom 0.089296 0.099499 -0.188795
5 Atom -0.067519 0.205757 -0.138237
6 Atom -0.481292 -0.405769 0.887062
7 Atom 0.337877 -0.094641 -0.243237
8 Atom 0.060790 0.059011 -0.119801
9 Atom 0.111678 -0.124491 0.012813
10 Atom -0.128695 -0.018018 0.146714
11 Atom -0.115078 0.046553 0.068526
12 Atom -0.229433 0.049870 0.179563
13 Atom 0.131789 -0.315886 0.184097
14 Atom 0.132592 -0.133992 0.001400
15 Atom -0.313762 0.036751 0.277011
16 Atom 0.174788 -0.138935 -0.035853
17 Atom -0.386399 0.325301 0.061099
18 Atom 0.206651 -0.223611 0.016960
19 Atom 0.130309 -0.206852 0.076543
20 Atom 0.221735 -1.656487 1.434751
21 Atom 0.205875 -1.566069 1.360194
22 Atom -2.996404 1.533178 1.463226
23 Atom 0.599678 -2.035947 1.436269
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom -0.045264 -0.191153 0.122075
2 Atom -0.023529 0.020159 0.007250
3 Atom -0.108259 -0.803756 0.742444
4 Atom -0.019053 0.009738 0.015837
5 Atom 0.075802 0.009960 0.020716
6 Atom 0.019396 -0.005462 -0.052777
7 Atom 0.022080 0.028647 -0.001100
8 Atom 0.057728 0.011308 0.012289
9 Atom 0.083636 0.060975 -0.203276
10 Atom -0.228612 -0.021910 -0.012790
11 Atom 0.176401 -0.148113 0.103048
12 Atom 0.203057 -0.007978 0.004810
13 Atom -0.110217 -0.007970 -0.031227
14 Atom 0.088970 0.068249 -0.208160
15 Atom -0.339717 0.022101 0.046790
16 Atom -0.344054 -0.011221 -0.021305
17 Atom 0.036937 -0.017411 0.015676
18 Atom 0.291032 0.021523 0.001392
19 Atom -0.338518 -0.012664 -0.026756
20 Atom -2.018350 -0.118739 -0.207799
21 Atom -2.075904 -0.169956 -0.261379
22 Atom 0.397079 -0.168797 0.020424
23 Atom 1.892628 0.056751 -0.085453
--------------------------------------------------------
---------------------------------------------------------------------------------
Nuclear Quadrupole Coupling Constant in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.4860 2.334 0.833 0.779 0.9712 -0.2382 -0.0053
6 N(14) Bbb -0.4032 1.937 0.691 0.646 0.2382 0.9704 0.0407
Bcc 0.8892 -4.271 -1.524 -1.425 -0.0046 -0.0408 0.9992
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed May 1 20:18:57 2024, MaxMem= 2147483648 cpu: 1.9 elap: 0.2
FitSet: NAtFit= 23 NAtPot= 23 NAtFrz= 0 MDM= 27 TotChg= 0.00000
Merz-Kollman atomic radii used.
Atom Element Radius
1 6 1.50
2 6 1.50
3 8 1.40
4 6 1.50
5 6 1.50
6 7 1.50
7 6 1.50
8 6 1.50
9 1 1.20
10 1 1.20
11 1 1.20
12 1 1.20
13 1 1.20
14 1 1.20
15 1 1.20
16 6 1.50
17 6 1.50
18 6 1.50
19 6 1.50
20 9 1.35
21 9 1.35
22 9 1.35
23 9 1.35
Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -2.793689 -0.449979 -0.169930
Atomic Center 2 is at -3.180996 -0.921572 1.225178
Atomic Center 3 is at -3.822446 0.271135 -0.775416
Atomic Center 4 is at 0.436019 1.253785 0.005984
Atomic Center 5 is at -0.330090 0.085609 -0.099657
Atomic Center 6 is at -1.651684 0.447336 -0.142056
Atomic Center 7 is at -1.718545 1.818673 -0.048555
Atomic Center 8 is at -0.484808 2.353601 0.037295
Atomic Center 9 is at -2.518889 -1.296000 -0.783537
Atomic Center 10 is at -4.031912 -1.595789 1.173019
Atomic Center 11 is at -2.361349 -1.457567 1.687544
Atomic Center 12 is at -2.669686 2.302416 -0.074499
Atomic Center 13 is at -0.240197 3.392398 0.102003
Atomic Center 14 is at -3.445055 -0.073054 1.845952
Atomic Center 15 is at -4.628944 -0.223248 -0.724829
Atomic Center 16 is at 1.823480 1.160101 0.058279
Atomic Center 17 is at 2.424596 -0.063425 0.015293
Atomic Center 18 is at 1.651932 -1.223948 -0.078477
Atomic Center 19 is at 0.289331 -1.161386 -0.134412
Atomic Center 20 is at -0.416381 -2.286784 -0.209066
Atomic Center 21 is at 2.561081 2.253617 0.153384
Atomic Center 22 is at 3.741005 -0.178974 0.065174
Atomic Center 23 is at 2.262519 -2.394342 -0.108818
ESP Fit Center 24 is at -4.054413 -2.078700 -0.579620
ESP Fit Center 25 is at -2.384000 -0.449979 -2.229579
ESP Fit Center 26 is at -3.180996 -0.921572 3.325178
ESP Fit Center 27 is at -2.771306 -0.921572 3.284827
ESP Fit Center 28 is at -3.385841 -1.276374 3.284827
ESP Fit Center 29 is at -2.976151 -1.276374 3.284827
ESP Fit Center 30 is at -2.485027 -0.519755 3.165325
ESP Fit Center 31 is at -3.876964 -1.323390 3.165325
ESP Fit Center 32 is at -3.582814 -1.617541 3.165325
ESP Fit Center 33 is at -3.180996 -1.725207 3.165325
ESP Fit Center 34 is at -4.327828 -1.135952 2.971264
ESP Fit Center 35 is at -4.172942 -1.535759 2.971264
ESP Fit Center 36 is at -3.884088 -1.852617 2.971264
ESP Fit Center 37 is at -3.500278 -2.043732 2.971264
ESP Fit Center 38 is at -1.931798 -0.118761 2.710102
ESP Fit Center 39 is at -4.665920 -0.921572 2.710102
ESP Fit Center 40 is at -3.797856 -2.272307 2.710102
ESP Fit Center 41 is at -3.392323 -2.391382 2.710102
ESP Fit Center 42 is at -1.634913 -0.110125 2.391876
ESP Fit Center 43 is at -1.874032 0.236297 2.391876
ESP Fit Center 44 is at -3.391463 -2.654927 2.391876
ESP Fit Center 45 is at -1.420166 -0.106926 2.028813
ESP Fit Center 46 is at -1.636458 0.252555 2.028813
ESP Fit Center 47 is at -5.146188 -0.304989 1.634868
ESP Fit Center 48 is at -5.121143 -0.117937 1.225178
ESP Fit Center 49 is at -2.869108 -2.957470 0.815488
ESP Fit Center 50 is at -3.075959 -2.858874 0.421543
ESP Fit Center 51 is at -2.661952 -2.791001 0.421543
ESP Fit Center 52 is at -2.272215 -2.635715 0.421543
ESP Fit Center 53 is at -4.137722 1.379215 0.810257
ESP Fit Center 54 is at -4.516717 1.190498 0.810257
ESP Fit Center 55 is at -4.801946 0.877616 0.810257
ESP Fit Center 56 is at -4.954889 0.482826 0.810257
ESP Fit Center 57 is at -4.427525 1.596072 0.536080
ESP Fit Center 58 is at -4.776293 1.371933 0.536080
ESP Fit Center 59 is at -5.047786 1.058613 0.536080
ESP Fit Center 60 is at -4.545168 1.806998 0.204584
ESP Fit Center 61 is at -4.904416 1.579012 0.204584
ESP Fit Center 62 is at -5.195679 1.268848 0.204584
ESP Fit Center 63 is at -4.631236 1.950605 -0.169743
ESP Fit Center 64 is at -4.984675 1.728525 -0.169743
ESP Fit Center 65 is at -5.279835 1.433364 -0.169743
ESP Fit Center 66 is at -4.543943 2.081955 -0.570540
ESP Fit Center 67 is at -4.916347 1.884519 -0.570540
ESP Fit Center 68 is at -5.237602 1.611642 -0.570540
ESP Fit Center 69 is at -5.492686 1.276085 -0.570540
ESP Fit Center 70 is at -4.137802 2.194720 -0.980292
ESP Fit Center 71 is at -4.543943 2.081955 -0.980292
ESP Fit Center 72 is at -4.916347 1.884519 -0.980292
ESP Fit Center 73 is at -5.237602 1.611642 -0.980292
ESP Fit Center 74 is at -5.492686 1.276085 -0.980292
ESP Fit Center 75 is at -3.822446 2.135206 -1.381090
ESP Fit Center 76 is at -4.237241 2.088470 -1.381090
ESP Fit Center 77 is at -4.631236 1.950605 -1.381090
ESP Fit Center 78 is at -4.984675 1.728525 -1.381090
ESP Fit Center 79 is at -5.279835 1.433364 -1.381090
ESP Fit Center 80 is at -5.501916 1.079925 -1.381090
ESP Fit Center 81 is at -3.297918 1.885468 -1.755416
ESP Fit Center 82 is at -3.715865 1.965196 -1.755416
ESP Fit Center 83 is at -4.140509 1.938479 -1.755416
ESP Fit Center 84 is at -4.545168 1.806998 -1.755416
ESP Fit Center 85 is at -4.904416 1.579012 -1.755416
ESP Fit Center 86 is at -5.195679 1.268848 -1.755416
ESP Fit Center 87 is at -5.400658 0.895994 -1.755416
ESP Fit Center 88 is at -2.424883 0.681497 -2.086912
ESP Fit Center 89 is at -2.597107 1.058613 -2.086912
ESP Fit Center 90 is at -2.868600 1.371933 -2.086912
ESP Fit Center 91 is at -3.217368 1.596072 -2.086912
ESP Fit Center 92 is at -3.615155 1.712873 -2.086912
ESP Fit Center 93 is at -4.029737 1.712873 -2.086912
ESP Fit Center 94 is at -4.427525 1.596072 -2.086912
ESP Fit Center 95 is at -4.776293 1.371933 -2.086912
ESP Fit Center 96 is at -5.047786 1.058613 -2.086912
ESP Fit Center 97 is at -5.220009 0.681497 -2.086912
ESP Fit Center 98 is at -4.029737 -1.170603 -2.086912
ESP Fit Center 99 is at -3.615155 -1.170603 -2.086912
ESP Fit Center 100 is at -2.670387 0.271135 -2.361090
ESP Fit Center 101 is at -2.748183 0.687307 -2.361090
ESP Fit Center 102 is at -2.971064 1.047273 -2.361090
ESP Fit Center 103 is at -3.308929 1.302416 -2.361090
ESP Fit Center 104 is at -3.716147 1.418280 -2.361090
ESP Fit Center 105 is at -4.137722 1.379215 -2.361090
ESP Fit Center 106 is at -4.516717 1.190498 -2.361090
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ESP Fit Center 1400 is at 1.956751 -4.259444 -0.108818
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ESP Fit Center 1424 is at 1.658686 -3.986517 -0.928858
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ESP Fit Center 2818 is at 4.452355 1.470119 1.265206
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ESP Fit Center 2825 is at 5.736585 -0.178974 0.891771
ESP Fit Center 2826 is at 5.692977 0.235931 0.891771
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ESP Fit Center 6802 is at 3.899327 -4.541633 -0.108818
ESP Fit Center 6803 is at 4.207927 -4.266610 -0.108818
ESP Fit Center 6804 is at 4.470928 -3.947703 -0.108818
ESP Fit Center 6805 is at 4.682166 -3.592386 -0.108818
ESP Fit Center 6806 is at 4.836689 -3.208988 -0.108818
ESP Fit Center 6807 is at 4.930876 -2.806495 -0.108818
ESP Fit Center 6808 is at 1.051835 -4.770441 -0.531191
ESP Fit Center 6809 is at 1.438445 -4.930580 -0.531191
ESP Fit Center 6810 is at 1.845346 -5.028268 -0.531191
ESP Fit Center 6811 is at 2.262519 -5.061101 -0.531191
ESP Fit Center 6812 is at 2.679691 -5.028268 -0.531191
ESP Fit Center 6813 is at 3.086592 -4.930580 -0.531191
ESP Fit Center 6814 is at 3.473202 -4.770441 -0.531191
ESP Fit Center 6815 is at 3.830000 -4.551795 -0.531191
ESP Fit Center 6816 is at 4.148202 -4.280025 -0.531191
ESP Fit Center 6817 is at 4.419971 -3.961823 -0.531191
ESP Fit Center 6818 is at 4.638618 -3.605025 -0.531191
ESP Fit Center 6819 is at 4.798757 -3.218416 -0.531191
ESP Fit Center 6820 is at 4.896445 -2.811515 -0.531191
ESP Fit Center 6821 is at 1.231024 -4.745913 -0.943163
ESP Fit Center 6822 is at 1.632148 -4.883619 -0.943163
ESP Fit Center 6823 is at 2.050467 -4.953424 -0.943163
ESP Fit Center 6824 is at 2.474570 -4.953424 -0.943163
ESP Fit Center 6825 is at 2.892889 -4.883619 -0.943163
ESP Fit Center 6826 is at 3.294013 -4.745913 -0.943163
ESP Fit Center 6827 is at 3.667001 -4.544062 -0.943163
ESP Fit Center 6828 is at 4.001678 -4.283573 -0.943163
ESP Fit Center 6829 is at 4.288915 -3.971550 -0.943163
ESP Fit Center 6830 is at 4.520877 -3.616505 -0.943163
ESP Fit Center 6831 is at 4.691238 -3.228122 -0.943163
ESP Fit Center 6832 is at 4.795349 -2.816997 -0.943163
ESP Fit Center 6833 is at 4.668236 -2.394342 -1.334592
ESP Fit Center 6834 is at 1.059660 -4.477755 -1.334592
ESP Fit Center 6835 is at 1.439715 -4.654977 -1.334592
ESP Fit Center 6836 is at 1.844770 -4.763511 -1.334592
ESP Fit Center 6837 is at 2.262519 -4.800060 -1.334592
ESP Fit Center 6838 is at 2.680267 -4.763511 -1.334592
ESP Fit Center 6839 is at 3.085322 -4.654977 -1.334592
ESP Fit Center 6840 is at 3.465377 -4.477755 -1.334592
ESP Fit Center 6841 is at 3.808884 -4.237229 -1.334592
ESP Fit Center 6842 is at 4.105405 -3.940708 -1.334592
ESP Fit Center 6843 is at 4.345931 -3.597201 -1.334592
ESP Fit Center 6844 is at 4.523154 -3.217146 -1.334592
ESP Fit Center 6845 is at 4.631688 -2.812091 -1.334592
ESP Fit Center 6846 is at 4.446864 -2.394342 -1.695838
ESP Fit Center 6847 is at 1.170346 -4.286041 -1.695838
ESP Fit Center 6848 is at 1.548089 -4.458551 -1.695838
ESP Fit Center 6849 is at 1.951654 -4.556455 -1.695838
ESP Fit Center 6850 is at 2.366454 -4.576214 -1.695838
ESP Fit Center 6851 is at 2.777498 -4.517115 -1.695838
ESP Fit Center 6852 is at 3.169929 -4.381293 -1.695838
ESP Fit Center 6853 is at 3.529563 -4.173658 -1.695838
ESP Fit Center 6854 is at 3.843404 -3.901713 -1.695838
ESP Fit Center 6855 is at 4.100107 -3.575289 -1.695838
ESP Fit Center 6856 is at 4.290395 -3.206181 -1.695838
ESP Fit Center 6857 is at 4.407390 -2.807732 -1.695838
ESP Fit Center 6858 is at 4.171707 -2.394342 -2.018006
ESP Fit Center 6859 is at 4.123839 -1.969508 -2.018006
ESP Fit Center 6860 is at 1.072159 -3.887006 -2.018006
ESP Fit Center 6861 is at 1.434153 -4.114461 -2.018006
ESP Fit Center 6862 is at 1.837684 -4.255663 -2.018006
ESP Fit Center 6863 is at 2.262519 -4.303530 -2.018006
ESP Fit Center 6864 is at 2.687353 -4.255663 -2.018006
ESP Fit Center 6865 is at 3.090884 -4.114461 -2.018006
ESP Fit Center 6866 is at 3.452878 -3.887006 -2.018006
ESP Fit Center 6867 is at 3.755182 -3.584702 -2.018006
ESP Fit Center 6868 is at 3.982638 -3.222708 -2.018006
ESP Fit Center 6869 is at 4.123839 -2.819176 -2.018006
ESP Fit Center 6870 is at 3.849539 -2.394342 -2.293163
ESP Fit Center 6871 is at 3.795462 -1.983591 -2.293163
ESP Fit Center 6872 is at 1.140326 -3.516535 -2.293163
ESP Fit Center 6873 is at 1.469008 -3.768742 -2.293163
ESP Fit Center 6874 is at 1.851767 -3.927286 -2.293163
ESP Fit Center 6875 is at 2.262519 -3.981362 -2.293163
ESP Fit Center 6876 is at 2.673270 -3.927286 -2.293163
ESP Fit Center 6877 is at 3.056029 -3.768742 -2.293163
ESP Fit Center 6878 is at 3.384711 -3.516535 -2.293163
ESP Fit Center 6879 is at 3.636918 -3.187852 -2.293163
ESP Fit Center 6880 is at 3.795462 -2.805093 -2.293163
ESP Fit Center 6881 is at 3.488293 -2.394342 -2.514535
ESP Fit Center 6882 is at 3.414370 -1.975103 -2.514535
ESP Fit Center 6883 is at 1.323521 -3.182255 -2.514535
ESP Fit Center 6884 is at 1.649631 -3.455894 -2.514535
ESP Fit Center 6885 is at 2.049665 -3.601494 -2.514535
ESP Fit Center 6886 is at 2.475372 -3.601494 -2.514535
ESP Fit Center 6887 is at 2.875406 -3.455894 -2.514535
ESP Fit Center 6888 is at 3.201516 -3.182255 -2.514535
ESP Fit Center 6889 is at 3.414370 -2.813582 -2.514535
ESP Fit Center 6890 is at 3.096864 -2.394342 -2.676670
ESP Fit Center 6891 is at 2.985083 -1.977169 -2.676670
ESP Fit Center 6892 is at 1.539954 -2.811515 -2.676670
ESP Fit Center 6893 is at 1.845346 -3.116907 -2.676670
ESP Fit Center 6894 is at 2.262519 -3.228688 -2.676670
ESP Fit Center 6895 is at 2.679691 -3.116907 -2.676670
ESP Fit Center 6896 is at 2.985083 -2.811515 -2.676670
ESP Fit Center 6897 is at 2.684892 -2.394342 -2.775576
ESP Fit Center 6898 is at 2.051332 -2.760128 -2.775576
ESP Fit Center 6899 is at 2.473705 -2.760128 -2.775576
ESP Fit Center 6900 is at 2.262519 -2.394342 -2.808818
Entering OneElI...
OneElI was handed 2147344964 working-precision words.
Calculate electrostatic properties
NBasis = 254 MinDer = 0 MaxDer = 0
NGrid = 6900 NMatD = 1
Requested accuracy = 0.1000D-05
PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 15.82
Shift= 8.747436 4.524651 1.480671
Box 1 Number 0 centers from 1 to 78:
ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.19D+01
NSMCal= 3081 NSMKep= 1705
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512.
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
PRISM was handed 178783336 working-precision words and 1705 shell-pairs
IPart= 11 NShTot= 869400 NBatch= 951 AvBLen= 914.2
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
IPart= 10 NShTot= 876300 NBatch= 957 AvBLen= 915.7
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
IPart= 9 NShTot= 903900 NBatch= 987 AvBLen= 915.8
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
IPart= 8 NShTot= 917700 NBatch= 1002 AvBLen= 915.9
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
IPart= 7 NShTot= 945300 NBatch= 1034 AvBLen= 914.2
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
IPart= 6 NShTot= 979800 NBatch= 1070 AvBLen= 915.7
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
IPart= 5 NShTot= 979800 NBatch= 1070 AvBLen= 915.7
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
IPart= 4 NShTot= 1007400 NBatch= 1112 AvBLen= 905.9
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
IPart= 2 NShTot= 1055700 NBatch= 1185 AvBLen= 890.9
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
IPart= 3 NShTot= 1041900 NBatch= 1173 AvBLen= 888.2
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
IPart= 1 NShTot= 1069500 NBatch= 1203 AvBLen= 889.0
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
IPart= 0 NShTot= 1117800 NBatch= 1251 AvBLen= 893.5
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 6145.
6877 points will be used for fitting atomic charges
Fitting point charges to electrostatic potential
Charges from ESP fit, RMS= 0.00155 RRMS= 0.09711:
ESP charges:
1
1 C 0.343263
2 C -0.410100
3 O -0.771994
4 C 0.082013
5 C -0.421944
6 N 0.386499
7 C -0.315914
8 C -0.254774
9 H 0.053996
10 H 0.105663
11 H 0.122574
12 H 0.261149
13 H 0.190026
14 H 0.116017
15 H 0.494787
16 C 0.151172
17 C 0.114406
18 C 0.105482
19 C 0.264334
20 F -0.178036
21 F -0.150687
22 F -0.144878
23 F -0.143056
Sum of ESP charges = 0.00000
ESP charges with hydrogens summed into heavy atoms:
1
1 C 0.397259
2 C -0.065845
3 O -0.277207
4 C 0.082013
5 C -0.421944
6 N 0.386499
7 C -0.054765
8 C -0.064748
16 C 0.151172
17 C 0.114406
18 C 0.105482
19 C 0.264334
20 F -0.178036
21 F -0.150687
22 F -0.144878
23 F -0.143056
Charge= 0.00000 Dipole= -5.5643 -0.2050 0.7793 Tot= 5.6223
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -14.600310
2 Atom -14.717427
3 Atom -22.277920
4 Atom -14.704479
5 Atom -14.661459
6 Atom -18.270768
7 Atom -14.680561
8 Atom -14.728062
9 Atom -1.096351
10 Atom -1.089958
11 Atom -1.093560
12 Atom -1.072359
13 Atom -1.087883
14 Atom -1.095626
15 Atom -0.956903
16 Atom -14.615937
17 Atom -14.619845
18 Atom -14.611454
19 Atom -14.610687
20 Atom -26.520513
21 Atom -26.533397
22 Atom -26.535697
23 Atom -26.529692
24 Fit 0.052048
25 Fit 0.004224
26 Fit 0.015212
27 Fit 0.014686
28 Fit 0.015385
29 Fit 0.015288
30 Fit 0.014076
31 Fit 0.016329
32 Fit 0.015921
33 Fit 0.016104
34 Fit 0.017751
35 Fit 0.017500
36 Fit 0.017025
37 Fit 0.016516
38 Fit 0.012292
39 Fit 0.019339
40 Fit 0.017955
41 Fit 0.017086
42 Fit 0.011943
43 Fit 0.011086
44 Fit 0.017551
45 Fit 0.012256
46 Fit 0.009432
47 Fit 0.026524
48 Fit 0.031119
49 Fit 0.018529
50 Fit 0.023674
51 Fit 0.020356
52 Fit 0.016869
53 Fit 0.006543
54 Fit 0.005798
55 Fit 0.012244
56 Fit 0.023724
57 Fit 0.000011
58 Fit 0.001899
59 Fit 0.010093
60 Fit -0.003603
61 Fit -0.001438
62 Fit 0.007251
63 Fit -0.006682
64 Fit -0.003914
65 Fit 0.004758
66 Fit -0.009633
67 Fit -0.007774
68 Fit -0.000195
69 Fit 0.012307
70 Fit -0.011236
71 Fit -0.013461
72 Fit -0.009947
73 Fit -0.001660
74 Fit 0.010988
75 Fit -0.016263
76 Fit -0.018092
77 Fit -0.015932
78 Fit -0.009709
79 Fit 0.000330
80 Fit 0.014031
81 Fit -0.022038
82 Fit -0.023217
83 Fit -0.022584
84 Fit -0.018912
85 Fit -0.011740
86 Fit -0.001181
87 Fit 0.012439
88 Fit -0.019856
89 Fit -0.024023
90 Fit -0.026357
91 Fit -0.027696
92 Fit -0.027799
93 Fit -0.026016
94 Fit -0.021568
95 Fit -0.014114
96 Fit -0.003903
97 Fit 0.008310
98 Fit 0.020981
99 Fit 0.016709
100 Fit -0.018270
101 Fit -0.024688
102 Fit -0.028599
103 Fit -0.030196
104 Fit -0.029421
105 Fit -0.025778
106 Fit -0.018948
107 Fit -0.009409
108 Fit 0.001330
109 Fit 0.010619
110 Fit 0.014062
111 Fit 0.009362
112 Fit 0.004396
113 Fit 0.000256
114 Fit -0.004301
115 Fit -0.010666
116 Fit -0.022584
117 Fit -0.027729
118 Fit -0.029904
119 Fit -0.028395
120 Fit -0.022978
121 Fit -0.014585
122 Fit -0.006001
123 Fit -0.001070
124 Fit -0.001627
125 Fit -0.005604
126 Fit -0.010534
127 Fit -0.016227
128 Fit -0.023813
129 Fit -0.027040
130 Fit -0.023124
131 Fit -0.015418
132 Fit -0.012998
133 Fit -0.017390
134 Fit -0.021440
135 Fit -0.008257
136 Fit -0.006128
137 Fit -0.008238
138 Fit -0.010899
139 Fit -0.009314
140 Fit -0.006638
141 Fit -0.005691
142 Fit -0.006407
143 Fit -0.010382
144 Fit -0.009070
145 Fit -0.005041
146 Fit -0.003664
147 Fit -0.002682
148 Fit -0.002073
149 Fit -0.003870
150 Fit -0.003223
151 Fit 0.004097
152 Fit -0.000896
153 Fit -0.005079
154 Fit -0.008437
155 Fit -0.007718
156 Fit -0.010627
157 Fit -0.014503
158 Fit -0.016397
159 Fit -0.011531
160 Fit -0.003475
161 Fit -0.004514
162 Fit -0.009244
163 Fit -0.011795
164 Fit -0.014133
165 Fit -0.012221
166 Fit -0.009483
167 Fit -0.008231
168 Fit -0.011324
169 Fit 0.002269
170 Fit 0.000460
171 Fit -0.001969
172 Fit 0.000639
173 Fit 0.005299
174 Fit 0.007203
175 Fit 0.004123
176 Fit 0.001492
177 Fit -0.000704
178 Fit 0.013347
179 Fit 0.013979
180 Fit 0.010311
181 Fit 0.003959
182 Fit 0.002360
183 Fit -0.009892
184 Fit 0.015701
185 Fit -0.002184
186 Fit -0.005812
187 Fit -0.008548
188 Fit -0.008785
189 Fit -0.008395
190 Fit 0.003974
191 Fit 0.007184
192 Fit -0.003456
193 Fit -0.006029
194 Fit -0.005853
195 Fit -0.002695
196 Fit 0.001001
197 Fit -0.000394
198 Fit -0.003107
199 Fit 0.007484
200 Fit 0.004461
201 Fit 0.002267
202 Fit 0.006733
203 Fit 0.010050
204 Fit -0.000064
205 Fit -0.011083
206 Fit -0.010243
207 Fit -0.013517
208 Fit -0.015179
209 Fit -0.016653
210 Fit -0.019482
211 Fit 0.005345
212 Fit 0.002386
213 Fit -0.008756
214 Fit -0.012704
215 Fit -0.014595
216 Fit -0.012299
217 Fit -0.005248
218 Fit -0.004626
219 Fit -0.010348
220 Fit -0.004497
221 Fit -0.010984
222 Fit -0.010566
223 Fit -0.003223
224 Fit 0.002428
225 Fit 0.001936
226 Fit -0.004053
227 Fit -0.007454
228 Fit -0.000226
229 Fit 0.005346
230 Fit 0.009306
231 Fit 0.011198
232 Fit 0.008543
233 Fit 0.002999
234 Fit -0.002023
235 Fit -0.008685
236 Fit -0.006686
237 Fit 0.000361
238 Fit 0.006135
239 Fit 0.010557
240 Fit 0.013912
241 Fit 0.017437
242 Fit 0.003410
243 Fit 0.008644
244 Fit 0.009699
245 Fit 0.013866
246 Fit 0.016435
247 Fit 0.011459
248 Fit 0.003343
249 Fit -0.003316
250 Fit 0.001138
251 Fit -0.012739
252 Fit -0.007232
253 Fit -0.004360
254 Fit -0.005563
255 Fit -0.012170
256 Fit -0.018847
257 Fit -0.021696
258 Fit -0.019286
259 Fit -0.014071
260 Fit -0.010261
261 Fit -0.010397
262 Fit -0.014469
263 Fit -0.017877
264 Fit -0.014340
265 Fit -0.017031
266 Fit -0.016890
267 Fit -0.013623
268 Fit -0.014028
269 Fit -0.015268
270 Fit -0.015150
271 Fit -0.015158
272 Fit -0.014763
273 Fit -0.013262
274 Fit -0.012391
275 Fit -0.013519
276 Fit -0.015387
277 Fit -0.015228
278 Fit -0.014546
279 Fit -0.010816
280 Fit -0.009531
281 Fit -0.008667
282 Fit -0.008894
283 Fit -0.010511
284 Fit -0.012827
285 Fit -0.014541
286 Fit -0.014329
287 Fit -0.012886
288 Fit -0.012538
289 Fit -0.012436
290 Fit -0.006757
291 Fit -0.006248
292 Fit -0.004967
293 Fit -0.003397
294 Fit -0.003051
295 Fit -0.004349
296 Fit -0.006406
297 Fit -0.008597
298 Fit -0.006305
299 Fit -0.002381
300 Fit -0.001912
301 Fit 0.001375
302 Fit -0.000539
303 Fit -0.000149
304 Fit 0.007155
305 Fit 0.006771
306 Fit 0.016807
307 Fit 0.010399
308 Fit -0.002430
309 Fit 0.002508
310 Fit -0.005818
311 Fit -0.006009
312 Fit -0.004524
313 Fit -0.004751
314 Fit -0.006055
315 Fit -0.010783
316 Fit -0.010141
317 Fit -0.009473
318 Fit -0.009620
319 Fit -0.010891
320 Fit -0.012859
321 Fit -0.015544
322 Fit -0.014717
323 Fit -0.014471
324 Fit -0.015238
325 Fit -0.017203
326 Fit -0.019698
327 Fit -0.015215
328 Fit -0.018372
329 Fit -0.018231
330 Fit -0.019969
331 Fit -0.021725
332 Fit -0.020329
333 Fit -0.019014
334 Fit -0.020453
335 Fit 0.026269
336 Fit 0.018505
337 Fit 0.040540
338 Fit 0.032357
339 Fit 0.025701
340 Fit 0.018819
341 Fit 0.043480
342 Fit 0.035214
343 Fit 0.028939
344 Fit 0.023201
345 Fit 0.016768
346 Fit 0.041923
347 Fit 0.034690
348 Fit 0.029139
349 Fit 0.024172
350 Fit 0.018876
351 Fit 0.012368
352 Fit 0.039104
353 Fit 0.035627
354 Fit 0.031113
355 Fit 0.026882
356 Fit 0.022716
357 Fit 0.018138
358 Fit 0.012872
359 Fit 0.016112
360 Fit 0.015140
361 Fit 0.026148
362 Fit 0.027045
363 Fit 0.025009
364 Fit 0.022012
365 Fit 0.018484
366 Fit 0.014880
367 Fit 0.012690
368 Fit 0.013779
369 Fit 0.014128
370 Fit 0.011859
371 Fit 0.007781
372 Fit 0.016304
373 Fit 0.020920
374 Fit 0.020774
375 Fit 0.018629
376 Fit 0.016113
377 Fit 0.014713
378 Fit 0.013503
379 Fit 0.010152
380 Fit 0.008569
381 Fit 0.013989
382 Fit 0.017113
383 Fit 0.015750
384 Fit 0.013414
385 Fit 0.019046
386 Fit 0.018677
387 Fit 0.020007
388 Fit 0.020545
389 Fit 0.020613
390 Fit 0.019768
391 Fit 0.018487
392 Fit 0.021625
393 Fit 0.022571
394 Fit 0.023149
395 Fit 0.022936
396 Fit 0.021939
397 Fit 0.020355
398 Fit 0.018641
399 Fit 0.017927
400 Fit 0.024762
401 Fit 0.025802
402 Fit 0.026199
403 Fit 0.025892
404 Fit 0.024938
405 Fit 0.023420
406 Fit 0.021482
407 Fit 0.019407
408 Fit 0.017892
409 Fit 0.028953
410 Fit 0.029871
411 Fit 0.030056
412 Fit 0.029621
413 Fit 0.028681
414 Fit 0.027299
415 Fit 0.025520
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