Hasil Optimasi Chembio 3D AM1

Entering Link 1 = C:\G09W\l1.exe PID= 4484.
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Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on

the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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---------------------------------------------------------------
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---------------------------------------------------------------
Cite this work as:

Gaussian 09, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: IA32W-G09RevB.01 12-Aug-2010
17-Mar-2021
******************************************
%Chk=C:\Users\ASUS\Documents\Gaussian Interface\Untitled-1\Untitled-1.chk
%Mem=128MB
%NProcShared=1
Will use up to 1 processors via shared memory.
---------------
# RAM1 Opt Test
---------------
1/14=-1,18=20,19=15,26=1,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------
[No Title]
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0 -3.1094 -1.0012 0.914
C 0 -4.4163 -0.2467 0.914
C 0 -5.5744 -1.2358 0.914
O 0 -3.1094 -2.2092 0.914
O 0 -1.9507 -0.3322 0.914
S 0 -5.4795 -2.2798 -0.5677
C 0 -5.5957 1.3675 -0.4879
C 0 -5.6753 2.2341 -1.7207
O 0 -6.5051 1.3632 0.3072
N 0 -4.4928 0.586 -0.2706
H 0 -4.4751 0.3931 1.8228
H 0 -5.5149 -1.8759 1.8226
H 0 -6.5379 -0.6787 0.914
H 0 -1.2503 -1.0062 0.914
H 0 -6.5759 -3.0098 -0.2958
H 0 -6.6389 2.7911 -1.7217
H 0 -4.8293 2.9573 -1.7204
H 0 -5.6164 1.5933 -2.6288
H 0 -3.7309 0.5896 -0.9367
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5091 estimate D2E/DX2 !
! R2 R(1,4) 1.208 estimate D2E/DX2 !
! R3 R(1,5) 1.338 estimate D2E/DX2 !
! R4 R(2,3) 1.523 estimate D2E/DX2 !
! R5 R(2,10) 1.45 estimate D2E/DX2 !
! R6 R(2,11) 1.113 estimate D2E/DX2 !
! R7 R(3,6) 1.815 estimate D2E/DX2 !
! R8 R(3,12) 1.113 estimate D2E/DX2 !
! R9 R(3,13) 1.113 estimate D2E/DX2 !
! R10 R(5,14) 0.972 estimate D2E/DX2 !
! R11 R(6,15) 1.345 estimate D2E/DX2 !
! R12 R(7,8) 1.509 estimate D2E/DX2 !
! R13 R(7,9) 1.208 estimate D2E/DX2 !
! R14 R(7,10) 1.3691 estimate D2E/DX2 !
! R15 R(8,16) 1.113 estimate D2E/DX2 !
! R16 R(8,17) 1.113 estimate D2E/DX2 !
! R17 R(8,18) 1.113 estimate D2E/DX2 !
! R18 R(10,19) 1.012 estimate D2E/DX2 !
! A1 A(2,1,4) 119.9987 estimate D2E/DX2 !
! A2 A(2,1,5) 120.0004 estimate D2E/DX2 !
! A3 A(4,1,5) 120.0009 estimate D2E/DX2 !
! A4 A(1,2,3) 109.5016 estimate D2E/DX2 !
! A5 A(1,2,10) 109.4398 estimate D2E/DX2 !
! A6 A(1,2,11) 109.4613 estimate D2E/DX2 !
! A7 A(3,2,10) 109.4413 estimate D2E/DX2 !
! A8 A(3,2,11) 109.4608 estimate D2E/DX2 !
! A9 A(10,2,11) 109.5226 estimate D2E/DX2 !
! A10 A(2,3,6) 109.4994 estimate D2E/DX2 !
! A11 A(2,3,12) 109.4416 estimate D2E/DX2 !
! A12 A(2,3,13) 109.4636 estimate D2E/DX2 !
! A13 A(6,3,12) 109.4401 estimate D2E/DX2 !
! A14 A(6,3,13) 109.4619 estimate D2E/DX2 !
! A15 A(12,3,13) 109.5207 estimate D2E/DX2 !
! A16 A(1,5,14) 106.0995 estimate D2E/DX2 !
! A17 A(3,6,15) 96.0006 estimate D2E/DX2 !
! A18 A(8,7,9) 120.0039 estimate D2E/DX2 !
! A19 A(8,7,10) 119.9985 estimate D2E/DX2 !
! A20 A(9,7,10) 119.9976 estimate D2E/DX2 !
! A21 A(7,8,16) 109.4996 estimate D2E/DX2 !
! A22 A(7,8,17) 109.4414 estimate D2E/DX2 !
! A23 A(7,8,18) 109.459 estimate D2E/DX2 !
! A24 A(16,8,17) 109.445 estimate D2E/DX2 !
! A25 A(16,8,18) 109.4641 estimate D2E/DX2 !
! A26 A(17,8,18) 109.5182 estimate D2E/DX2 !
! A27 A(2,10,7) 119.9987 estimate D2E/DX2 !
! A28 A(2,10,19) 120.0024 estimate D2E/DX2 !
! A29 A(7,10,19) 119.9989 estimate D2E/DX2 !
! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 !
! D2 D(4,1,2,10) -119.9627 estimate D2E/DX2 !
! D3 D(4,1,2,11) 119.9998 estimate D2E/DX2 !
! D4 D(5,1,2,3) 180.0 estimate D2E/DX2 !
! D5 D(5,1,2,10) 60.0373 estimate D2E/DX2 !
! D6 D(5,1,2,11) -60.0002 estimate D2E/DX2 !
! D7 D(2,1,5,14) 180.0 estimate D2E/DX2 !
! D8 D(4,1,5,14) 0.0 estimate D2E/DX2 !
! D9 D(1,2,3,6) -59.9988 estimate D2E/DX2 !
! D10 D(1,2,3,12) 59.9622 estimate D2E/DX2 !
! D11 D(1,2,3,13) 180.0 estimate D2E/DX2 !
! D12 D(10,2,3,6) 59.9629 estimate D2E/DX2 !
! D13 D(10,2,3,12) 179.924 estimate D2E/DX2 !
! D14 D(10,2,3,13) -60.0382 estimate D2E/DX2 !
! D15 D(11,2,3,6) -179.9989 estimate D2E/DX2 !
! D16 D(11,2,3,12) -60.0379 estimate D2E/DX2 !
! D17 D(11,2,3,13) 59.9999 estimate D2E/DX2 !
! D18 D(1,2,10,7) -179.9954 estimate D2E/DX2 !
! D19 D(1,2,10,19) -0.0033 estimate D2E/DX2 !
! D20 D(3,2,10,7) 60.005 estimate D2E/DX2 !
! D21 D(3,2,10,19) -120.0029 estimate D2E/DX2 !
! D22 D(11,2,10,7) -59.9954 estimate D2E/DX2 !
! D23 D(11,2,10,19) 119.9967 estimate D2E/DX2 !
! D24 D(2,3,6,15) 179.9986 estimate D2E/DX2 !
! D25 D(12,3,6,15) 60.0367 estimate D2E/DX2 !
! D26 D(13,3,6,15) -59.9992 estimate D2E/DX2 !
! D27 D(9,7,8,16) 0.0027 estimate D2E/DX2 !
! D28 D(9,7,8,17) 119.9697 estimate D2E/DX2 !
! D29 D(9,7,8,18) -119.9985 estimate D2E/DX2 !
! D30 D(10,7,8,16) 179.9967 estimate D2E/DX2 !
! D31 D(10,7,8,17) -60.0362 estimate D2E/DX2 !
! D32 D(10,7,8,18) 59.9956 estimate D2E/DX2 !
! D33 D(8,7,10,2) 179.9992 estimate D2E/DX2 !
! D34 D(8,7,10,19) 0.0071 estimate D2E/DX2 !
! D35 D(9,7,10,2) -0.0068 estimate D2E/DX2 !
! D36 D(9,7,10,19) -179.9989 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 93 maximum allowed number of steps= 114.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.109400 -1.001200 0.914000
2 6 0 -4.416300 -0.246700 0.914000
3 6 0 -5.574400 -1.235800 0.914000
4 8 0 -3.109400 -2.209200 0.914000
5 8 0 -1.950700 -0.332200 0.914000
6 16 0 -5.479500 -2.279800 -0.567700
7 6 0 -5.595700 1.367500 -0.487900
8 6 0 -5.675300 2.234100 -1.720700
9 8 0 -6.505100 1.363200 0.307200
10 7 0 -4.492800 0.586000 -0.270600
11 1 0 -4.475100 0.393100 1.822800
12 1 0 -5.514900 -1.875900 1.822600
13 1 0 -6.537900 -0.678700 0.914000
14 1 0 -1.250300 -1.006200 0.914000
15 1 0 -6.575900 -3.009800 -0.295800
16 1 0 -6.638900 2.791100 -1.721700
17 1 0 -4.829300 2.957300 -1.720400
18 1 0 -5.616400 1.593300 -2.628800
19 1 0 -3.730900 0.589600 -0.936700
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.509059 0.000000
3 C 2.476139 1.522995 0.000000
4 O 1.208000 2.357837 2.650233 0.000000
5 O 1.337964 2.467082 3.734661 2.205837 0.000000
6 S 3.073699 2.731176 1.815042 2.796032 4.294300
7 C 3.709144 2.441710 2.956848 4.576002 4.259146
8 C 4.898230 3.831592 4.357985 5.767877 5.234519
9 O 4.182030 2.706117 2.826519 4.965987 4.897463
10 N 2.415839 1.450006 2.427363 3.336198 2.951041
11 H 2.152934 1.112978 2.165108 3.076202 2.779312
12 H 2.716079 2.164895 1.113024 2.592889 3.988996
13 H 3.443634 2.165135 1.112966 3.754603 4.600268
14 H 1.859107 3.255825 4.330191 2.214376 0.972027
15 H 4.185058 3.709745 2.369324 3.757818 5.479565
16 H 5.812557 4.595116 4.929097 6.663879 6.219416
17 H 5.056465 4.168483 5.007727 6.049036 5.103647
18 H 5.056472 4.168606 4.533983 5.770224 5.449435
19 H 2.518332 2.143423 3.186796 3.412424 2.728354
6 7 8 9 10
6 S 0.000000
7 C 3.650023 0.000000
8 C 4.662943 1.509015 0.000000
9 O 3.884425 1.207978 2.357841 0.000000
10 N 3.045432 1.369069 2.493457 2.233214 0.000000
11 H 3.723937 2.746732 4.169671 2.712755 2.102343
12 H 2.424443 3.983037 5.428886 3.710620 3.389266
13 H 2.424699 2.653300 4.021210 2.130408 2.680518
14 H 4.658715 5.146093 6.084555 5.796135 3.801603
15 H 1.344962 4.489816 5.508167 4.414946 4.155685
16 H 5.328222 2.153408 1.113003 2.484600 3.402044
17 H 5.401731 2.152647 1.112984 3.075812 2.799681
18 H 4.389508 2.152874 1.112987 3.076171 2.799685
19 H 3.380417 2.069790 2.664531 3.137185 1.012025
11 12 13 14 15
11 H 0.000000
12 H 2.495906 0.000000
13 H 2.495960 1.818068 0.000000
14 H 3.630880 4.446206 5.297733 0.000000
15 H 4.525655 2.626608 2.626611 5.817220 0.000000
16 H 4.795406 5.967104 4.358512 7.099536 5.973910
17 H 4.388034 6.031809 4.804152 5.954715 6.378588
18 H 4.749715 5.644521 4.308431 6.194486 5.249006
19 H 2.864836 4.107929 3.593456 3.482103 4.632543
16 17 18 19
16 H 0.000000
17 H 1.817217 0.000000
18 H 1.817433 1.818024 0.000000
19 H 3.730857 2.725192 2.725019 0.000000
Stoichiometry C5H9NO3S
Framework group C1[X(C5H9NO3S)]
Deg. of freedom 51
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.625771 -0.944986 0.107831
2 6 0 -0.331885 -0.433368 0.692096
3 6 0 -0.438562 1.067587 0.927191
4 8 0 -2.539038 -0.181584 -0.098140
5 8 0 -1.761427 -2.244105 -0.182052
6 16 0 -0.762862 1.906244 -0.649470
7 6 0 2.031010 -0.324302 0.086474
8 6 0 3.160821 -0.603189 -0.874191
9 8 0 2.253477 0.231695 1.135562
10 7 0 0.753746 -0.701331 -0.231007
11 1 0 -0.133054 -0.946970 1.659256
12 1 0 -1.272775 1.273385 1.634693
13 1 0 0.515987 1.444234 1.358081
14 1 0 -2.658708 -2.347890 -0.541150
15 1 0 -0.802778 3.150795 -0.141118
16 1 0 4.115699 -0.226234 -0.444206
17 1 0 3.239140 -1.700111 -1.045542
18 1 0 2.960934 -0.089149 -1.840911
19 1 0 0.567346 -1.167153 -1.109904
---------------------------------------------------------------------
Rotational constants (GHZ): 1.5038058 0.8624984 0.6530660
Standard basis: VSTO-6G (5D, 7F)
There are 49 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
49 basis functions, 294 primitive gaussians, 49 cartesian basis functions
29 alpha electrons 29 beta electrons
nuclear repulsion energy 352.4975168242 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= F NBF= 49
NBsUse= 49 1.00D-04 NBFU= 49
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=887006.
SCF Done: E(RAM1) = -0.182216311328 A.U. after 14 cycles
Convg = 0.8409D-08 -V/T = 0.9952
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
(A) (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 -- -1.54293 -1.48780 -1.37965 -1.33505 -1.19405
Alpha occ. eigenvalues -- -0.41827 -0.40281 -0.38338 -0.31833
Alpha virt. eigenvalues -- 0.02501 0.03228 0.05315 0.06037 0.06664
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 3.725022 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 3.930634 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.259371 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 6.317567 0.000000 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 6.290739 0.000000
6 S 0.000000 0.000000 0.000000 0.000000 0.000000 6.035995
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 3.682651 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 4.242778 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 6.367378 0.000000 0.000000 0.000000
10 N 0.000000 0.000000 0.000000 5.400422 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.866472 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884603
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.852586 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.751339 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.957435 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.879705 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.902473 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896839
19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19
1 C 0.000000
2 C 0.000000
3 C 0.000000
4 O 0.000000
5 O 0.000000
6 S 0.000000
7 C 0.000000
8 C 0.000000
9 O 0.000000
10 N 0.000000
11 H 0.000000
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 H 0.000000
16 H 0.000000
17 H 0.000000
18 H 0.000000
19 H 0.755993
Mulliken atomic charges:
1
1 C 0.274978
2 C 0.069366
3 C -0.259371
4 O -0.317567
5 O -0.290739
6 S -0.035995
7 C 0.317349
8 C -0.242778
9 O -0.367378
10 N -0.400422
11 H 0.133528
12 H 0.115397
13 H 0.147414
14 H 0.248661
15 H 0.042565
16 H 0.120295
17 H 0.097527
18 H 0.103161
19 H 0.244007
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.274978
2 C 0.202894
3 C 0.003440
4 O -0.317567
5 O -0.042078
6 S 0.006570
7 C 0.317349
8 C 0.078206
9 O -0.367378
10 N -0.156415
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.4459 Y= -1.7906 Z= -0.8324
Tot= 2.0243
N-N= 3.524975168242D+02 E-N=-6.246727274150D+02 KE=-3.818871870172D+01
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 -0.031483001 0.025817399 0.004700430
2 6 -0.002366130 0.014055391 -0.027329007
3 6 -0.001010254 -0.017897569 -0.002505761
4 8 0.023901208 -0.065772070 0.006237200
5 8 0.017620895 0.010910746 -0.000732706
6 16 -0.015158366 0.001476509 0.009814359
7 6 0.040053193 0.013145957 -0.053953273
8 6 0.010346482 -0.002893829 -0.003900785
9 8 -0.070701309 0.004492552 0.061513128
10 7 0.032225617 0.006423639 -0.011666536
11 1 -0.001327225 0.006708054 0.009809765
12 1 0.000185214 -0.001429204 0.000599439
13 1 -0.004106709 -0.001756988 0.001598768
14 1 0.009098515 0.003369703 0.000130143
15 1 0.005325327 0.002911388 -0.003256181
16 1 -0.001956353 0.000541731 0.000804077
17 1 0.001337303 0.002679831 -0.001611233
18 1 -0.000275818 -0.000191877 -0.003339638
19 1 -0.011708589 -0.002591363 0.013087810
-------------------------------------------------------------------
Cartesian Forces: Max 0.070701309 RMS 0.020579939
Berny optimization.
Internal Forces: Max 0.093698346 RMS 0.016367135
Search for a local minimum.
Step number 1 out of a maximum of 93
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00230 0.00462 0.00646 0.00647 0.01030
Eigenvalues --- 0.01113 0.01228 0.01459 0.02101 0.02512
Eigenvalues --- 0.05055 0.05111 0.05238 0.05906 0.06409
Eigenvalues --- 0.07469 0.07473 0.10920 0.13581 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16932 0.18052 0.22000 0.22068 0.24967
Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26029
Eigenvalues --- 0.30080 0.31445 0.31450 0.32282 0.32284
Eigenvalues --- 0.32286 0.32286 0.32287 0.32288 0.38244
Eigenvalues --- 0.45635 0.51156 0.52965 0.57664 1.00904
Eigenvalues --- 1.00914
RFO step: Lambda=-4.62255950D-02 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.922
Iteration 1 RMS(Cart)= 0.16239582 RMS(Int)= 0.00816392
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.85171 0.02941 0.00000 0.07520 0.07520 2.92691
R2 2.28279 0.06577 0.00000 0.05748 0.05748 2.34027
R3 2.52838 0.03028 0.00000 0.04483 0.04483 2.57322
R4 2.87804 0.02207 0.00000 0.05865 0.05865 2.93670
R5 2.74012 0.01168 0.00000 0.02513 0.02513 2.76525
R6 2.10322 0.01194 0.00000 0.02982 0.02982 2.13305
R7 3.42993 -0.00839 0.00000 -0.02615 -0.02615 3.40378
R8 2.10331 0.00132 0.00000 0.00330 0.00330 2.10661
R9 2.10320 0.00268 0.00000 0.00669 0.00669 2.10989
R10 1.83686 0.00422 0.00000 0.00676 0.00676 1.84362
R11 2.54161 -0.00658 0.00000 -0.01980 -0.01980 2.52181
R12 2.85163 0.00615 0.00000 0.01573 0.01573 2.86736
R13 2.28275 0.09370 0.00000 0.08188 0.08188 2.36462
R14 2.58717 0.02730 0.00000 0.04514 0.04514 2.63230
R15 2.10327 0.00196 0.00000 0.00491 0.00491 2.10818
R16 2.10324 0.00276 0.00000 0.00689 0.00689 2.11013
R17 2.10324 0.00282 0.00000 0.00705 0.00705 2.11029
R18 1.91245 -0.01744 0.00000 -0.03200 -0.03200 1.88045
A1 2.09437 0.04089 0.00000 0.12729 0.12695 2.22132
A2 2.09440 -0.02721 0.00000 -0.08472 -0.08500 2.00940
A3 2.09441 -0.01367 0.00000 -0.04257 -0.04281 2.05160
A4 1.91116 0.00386 0.00000 0.03572 0.03359 1.94475
A5 1.91008 -0.00454 0.00000 0.00053 -0.00369 1.90639
A6 1.91046 -0.00383 0.00000 -0.05366 -0.05385 1.85661
A7 1.91011 0.01375 0.00000 0.08242 0.08125 1.99136
A8 1.91045 -0.00493 0.00000 -0.02849 -0.02715 1.88331
A9 1.91153 -0.00430 0.00000 -0.03648 -0.03644 1.87509
A10 1.91113 0.01453 0.00000 0.05355 0.05334 1.96446
A11 1.91012 -0.00326 0.00000 -0.00529 -0.00565 1.90446
A12 1.91050 -0.00027 0.00000 0.00233 0.00263 1.91313
A13 1.91009 -0.00258 0.00000 0.00093 0.00039 1.91048
A14 1.91047 -0.00829 0.00000 -0.03869 -0.03884 1.87163
A15 1.91150 -0.00013 0.00000 -0.01280 -0.01297 1.89853
A16 1.85179 0.01605 0.00000 0.07177 0.07177 1.92355
A17 1.67553 0.00498 0.00000 0.02228 0.02228 1.69781
A18 2.09446 0.00560 0.00000 0.01743 0.01736 2.11182
A19 2.09437 -0.01887 0.00000 -0.05874 -0.05881 2.03556
A20 2.09435 0.01327 0.00000 0.04132 0.04124 2.13559
A21 1.91113 -0.00264 0.00000 -0.01321 -0.01317 1.89796
A22 1.91011 0.00299 0.00000 0.01418 0.01413 1.92424
A23 1.91042 0.00262 0.00000 0.01230 0.01225 1.92267
A24 1.91018 -0.00065 0.00000 -0.00411 -0.00407 1.90611
A25 1.91051 -0.00062 0.00000 -0.00439 -0.00436 1.90615
A26 1.91145 -0.00169 0.00000 -0.00478 -0.00492 1.90653
A27 2.09437 0.01968 0.00000 0.06819 0.06810 2.16248
A28 2.09444 -0.01298 0.00000 -0.04813 -0.04821 2.04622
A29 2.09438 -0.00670 0.00000 -0.02006 -0.02015 2.07423
D1 0.00000 0.00380 0.00000 -0.00613 -0.00688 -0.00688
D2 -2.09374 -0.01262 0.00000 -0.12923 -0.12916 -2.22290
D3 2.09439 -0.00223 0.00000 -0.05204 -0.05299 2.04141
D4 3.14159 0.00659 0.00000 0.03883 0.03915 -3.10244
D5 1.04785 -0.00982 0.00000 -0.08427 -0.08312 0.96473
D6 -1.04720 0.00057 0.00000 -0.00709 -0.00695 -1.05415
D7 3.14159 -0.00151 0.00000 -0.02396 -0.02214 3.11945
D8 0.00000 0.00128 0.00000 0.02099 0.01917 0.01917
D9 -1.04718 -0.00757 0.00000 -0.10157 -0.10266 -1.14983
D10 1.04654 -0.00383 0.00000 -0.07092 -0.07190 0.97464
D11 3.14159 -0.00615 0.00000 -0.08840 -0.08957 3.05203
D12 1.04655 -0.00235 0.00000 -0.02861 -0.02749 1.01906
D13 3.14027 0.00138 0.00000 0.00204 0.00326 -3.13966
D14 -1.04786 -0.00093 0.00000 -0.01545 -0.01441 -1.06227
D15 -3.14157 -0.00222 0.00000 -0.04025 -0.04032 3.10130
D16 -1.04786 0.00152 0.00000 -0.00961 -0.00956 -1.05742
D17 1.04720 -0.00080 0.00000 -0.02709 -0.02723 1.01997
D18 -3.14151 0.01038 0.00000 0.11789 0.11785 -3.02366
D19 -0.00006 0.00876 0.00000 0.09330 0.09342 0.09336
D20 1.04728 0.00003 0.00000 0.02346 0.02295 1.07023
D21 -2.09445 -0.00159 0.00000 -0.00113 -0.00149 -2.09594
D22 -1.04712 0.00027 0.00000 0.03015 0.03047 -1.01664
D23 2.09434 -0.00135 0.00000 0.00556 0.00603 2.10037
D24 3.14157 0.00041 0.00000 0.01377 0.01428 -3.12734
D25 1.04784 -0.00291 0.00000 -0.01306 -0.01304 1.03480
D26 -1.04718 0.00390 0.00000 0.02571 0.02518 -1.02200
D27 0.00005 -0.00075 0.00000 -0.01127 -0.01120 -0.01116
D28 2.09387 -0.00133 0.00000 -0.01570 -0.01571 2.07816
D29 -2.09437 0.00003 0.00000 -0.00534 -0.00521 -2.09958
D30 3.14154 0.00065 0.00000 0.01080 0.01074 -3.13091
D31 -1.04783 0.00007 0.00000 0.00637 0.00623 -1.04160
D32 1.04712 0.00143 0.00000 0.01673 0.01673 1.06385
D33 3.14158 0.00019 0.00000 0.00002 -0.00018 3.14139
D34 0.00012 0.00181 0.00000 0.02461 0.02462 0.02475
D35 -0.00012 0.00159 0.00000 0.02209 0.02208 0.02196
D36 -3.14157 0.00321 0.00000 0.04668 0.04689 -3.09469
Item Value Threshold Converged?
Maximum Force 0.093698 0.000450 NO
RMS Force 0.016367 0.000300 NO
Maximum Displacement 0.632369 0.001800 NO
RMS Displacement 0.171521 0.001200 NO
Predicted change in Energy=-2.703609D-02
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.084658 -1.019876 0.866747
2 6 0 -4.474871 -0.337049 0.865556
3 6 0 -5.621368 -1.383467 0.940186
4 8 0 -2.845233 -2.233519 0.925235
5 8 0 -2.022152 -0.168382 0.851462
6 16 0 -5.706146 -2.421448 -0.529418
7 6 0 -5.631283 1.438674 -0.500046
8 6 0 -5.556052 2.305483 -1.743149
9 8 0 -6.596179 1.529457 0.291472
10 7 0 -4.566072 0.568397 -0.280355
11 1 0 -4.520046 0.294474 1.800027
12 1 0 -5.472373 -2.024760 1.839774
13 1 0 -6.602541 -0.858550 1.031526
14 1 0 -1.186617 -0.671565 0.873545
15 1 0 -6.757395 -3.154783 -0.158005
16 1 0 -6.462885 2.954018 -1.783403
17 1 0 -4.644664 2.949818 -1.710465
18 1 0 -5.521313 1.665117 -2.657359
19 1 0 -3.806353 0.567660 -0.923032
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.548852 0.000000
3 C 2.563687 1.554032 0.000000
4 O 1.238417 2.501176 2.903401 0.000000
5 O 1.361688 2.458551 3.799824 2.224342 0.000000
6 S 3.284186 2.794048 1.801201 3.214989 4.533756
7 C 3.794454 2.520982 3.168414 4.824780 4.175527
8 C 4.896668 3.867463 4.562117 5.922108 5.033931
9 O 4.377307 2.883291 3.139461 5.350817 4.911004
10 N 2.456225 1.463305 2.532418 3.502209 2.880171
11 H 2.158440 1.128760 2.183511 3.156107 2.711731
12 H 2.767265 2.189173 1.114771 2.789593 4.040659
13 H 3.525433 2.196927 1.116503 4.002399 4.635592
14 H 1.929748 3.305235 4.492023 2.278899 0.975603
15 H 4.370005 3.767920 2.373635 4.162589 5.688597
16 H 5.850431 4.669080 5.190363 6.880019 6.034236
17 H 4.983383 4.179498 5.172742 6.087023 4.812921
18 H 5.056262 4.185049 4.716588 5.932600 5.283717
19 H 2.498884 2.112927 3.251578 3.490910 2.621824
6 7 8 9 10
6 S 0.000000
7 C 3.860959 0.000000
8 C 4.882576 1.517341 0.000000
9 O 4.132271 1.251305 2.413247 0.000000
10 N 3.209512 1.392953 2.477357 2.317747 0.000000
11 H 3.769532 2.798996 4.203756 2.848026 2.098843
12 H 2.413520 4.182748 5.620974 4.036414 3.469984
13 H 2.383845 2.926823 4.336481 2.500060 2.811479
14 H 5.045447 5.108319 5.899311 5.869128 3.780174
15 H 1.334486 4.741832 5.811232 4.708516 4.321913
16 H 5.571424 2.152867 1.115600 2.520366 3.398270
17 H 5.601081 2.173037 1.116630 3.135854 2.778949
18 H 4.611107 2.171950 1.116716 3.141550 2.786651
19 H 3.563553 2.065902 2.598859 3.191112 0.995092
11 12 13 14 15
11 H 0.000000
12 H 2.507459 0.000000
13 H 2.501368 1.813998 0.000000
14 H 3.592123 4.597004 5.421453 0.000000
15 H 4.553789 2.630467 2.590685 6.185793 0.000000
16 H 4.867111 6.236726 4.741203 6.931323 6.328199
17 H 4.403401 6.167311 5.084827 5.634680 6.643788
18 H 4.769642 5.817370 4.598459 6.059452 5.568313
19 H 2.828257 4.138763 3.697707 3.409749 4.811496
16 17 18 19
16 H 0.000000
17 H 1.819688 0.000000
18 H 1.819786 1.820873 0.000000
19 H 3.673160 2.645277 2.674582 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.588397 -1.076084 0.095116
2 6 0 -0.341642 -0.352897 0.662166
3 6 0 -0.618056 1.158925 0.892401
4 8 0 -2.693784 -0.578306 -0.157893
5 8 0 -1.444271 -2.417303 -0.090770
6 16 0 -0.908118 2.050312 -0.645655
7 6 0 2.112243 -0.237547 0.096047
8 6 0 3.179319 -0.606458 -0.917648
9 8 0 2.407762 0.363488 1.153019
10 7 0 0.807839 -0.625336 -0.201391
11 1 0 -0.129700 -0.823730 1.665907
12 1 0 -1.504364 1.270613 1.559257
13 1 0 0.265181 1.630421 1.386530
14 1 0 -2.274496 -2.801780 -0.429449
15 1 0 -1.083262 3.259796 -0.109627
16 1 0 4.167241 -0.245659 -0.545632
17 1 0 3.219218 -1.714383 -1.050972
18 1 0 2.958845 -0.125261 -1.900957
19 1 0 0.637905 -1.136322 -1.038184
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.5539D-08 -V/T = 0.9947
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.014241522 -0.016835162 0.004367428
2 6 0.001927232 0.000239040 -0.022709937
3 6 0.013639971 0.003814408 -0.009295280
4 8 0.001033320 0.019000134 0.001438562
5 8 -0.003226564 -0.000414983 -0.001299407
6 16 -0.002044406 0.004223404 0.006907858
7 6 0.000591442 -0.001627662 0.006226263
8 6 0.002019233 -0.005150464 0.004077077
9 8 0.010956895 -0.004701721 -0.005426950
10 7 -0.007766762 -0.003842486 0.010305610
11 1 -0.001875860 -0.000474268 0.003078949
12 1 0.002699617 0.000765206 -0.000390855
13 1 0.001247213 0.004133760 0.001322653
14 1 -0.003600720 -0.000421598 0.000144237
15 1 0.002770814 0.002021703 -0.001018452
16 1 -0.000618714 0.000115470 0.000385468
17 1 -0.000288669 0.000043652 -0.000095560
18 1 -0.000170993 0.000257957 -0.000000826
19 1 -0.003051527 -0.001146390 0.001983161
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Update second derivatives using D2CorX and points 1 2
DE= -1.68D-02 DEPred=-2.70D-02 R= 6.22D-01
SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D-01 1.2515D+00
Trust test= 6.22D-01 RLast= 4.17D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00469 0.00647 0.00651 0.01040
Eigenvalues --- 0.01063 0.01245 0.01473 0.02109 0.02512
Eigenvalues --- 0.04435 0.04750 0.05217 0.05841 0.06971
Eigenvalues --- 0.07332 0.07508 0.11395 0.13850 0.15966
Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16175
Eigenvalues --- 0.18452 0.18691 0.21591 0.22542 0.22698
Eigenvalues --- 0.24975 0.24995 0.24998 0.25405 0.26019
Eigenvalues --- 0.30665 0.31444 0.32164 0.32281 0.32284
Eigenvalues --- 0.32285 0.32286 0.32288 0.34721 0.41337
Eigenvalues --- 0.45480 0.52855 0.53860 0.59489 1.00370
Quartic linear search produced a step of -0.13946.
R1 2.92691 -0.01857 -0.01049 -0.03164 -0.04213 2.88478
R2 2.34027 -0.01835 -0.00802 -0.00181 -0.00983 2.33044
R3 2.57322 -0.00584 -0.00625 0.00202 -0.00423 2.56899
R4 2.93670 -0.02370 -0.00818 -0.05191 -0.06009 2.87661
R5 2.76525 -0.02370 -0.00350 -0.04594 -0.04945 2.71580
R6 2.13305 0.00236 -0.00416 0.01305 0.00889 2.14194
R7 3.40378 -0.00844 0.00365 -0.03408 -0.03044 3.37334
R8 2.10661 -0.00039 -0.00046 -0.00025 -0.00071 2.10590
R9 2.10989 0.00096 -0.00093 0.00403 0.00309 2.11298
R10 1.84362 -0.00286 -0.00094 -0.00295 -0.00390 1.83972
R11 2.52181 -0.00358 0.00276 -0.01600 -0.01324 2.50857
R12 2.86736 -0.00623 -0.00219 -0.01284 -0.01504 2.85232
R13 2.36462 -0.01222 -0.01142 0.00907 -0.00235 2.36228
R14 2.63230 -0.01728 -0.00629 -0.01777 -0.02406 2.60824
R15 2.10818 0.00056 -0.00068 0.00258 0.00190 2.11007
R16 2.11013 -0.00021 -0.00096 0.00106 0.00010 2.11022
R17 2.11029 -0.00015 -0.00098 0.00125 0.00027 2.11056
R18 1.88045 -0.00361 0.00446 -0.01413 -0.00967 1.87078
A1 2.22132 0.00893 -0.01770 0.05878 0.04101 2.26233
A2 2.00940 -0.00709 0.01185 -0.04358 -0.03179 1.97761
A3 2.05160 -0.00186 0.00597 -0.01648 -0.01056 2.04103
A4 1.94475 -0.00190 -0.00468 0.00094 -0.00366 1.94109
A5 1.90639 0.00618 0.00051 0.03566 0.03676 1.94316
A6 1.85661 -0.00153 0.00751 -0.02359 -0.01625 1.84036
A7 1.99136 -0.00384 -0.01133 0.00473 -0.00662 1.98474
A8 1.88331 0.00066 0.00379 -0.01972 -0.01627 1.86704
A9 1.87509 0.00053 0.00508 -0.00143 0.00366 1.87875
A10 1.96446 -0.00079 -0.00744 0.00818 0.00078 1.96525
A11 1.90446 -0.00150 0.00079 -0.01139 -0.01063 1.89384
A12 1.91313 -0.00403 -0.00037 -0.02963 -0.03014 1.88299
A13 1.91048 0.00191 -0.00005 0.01691 0.01691 1.92739
A14 1.87163 0.00258 0.00542 0.00515 0.01046 1.88209
A15 1.89853 0.00199 0.00181 0.01136 0.01283 1.91136
A16 1.92355 -0.00410 -0.01001 -0.00443 -0.01444 1.90911
A17 1.69781 -0.00003 -0.00311 0.00497 0.00187 1.69968
A18 2.11182 0.00481 -0.00242 0.02014 0.01762 2.12944
A19 2.03556 0.00138 0.00820 -0.00894 -0.00083 2.03472
A20 2.13559 -0.00618 -0.00575 -0.01073 -0.01658 2.11901
A21 1.89796 -0.00093 0.00184 -0.00857 -0.00674 1.89122
A22 1.92424 0.00038 -0.00197 0.00562 0.00365 1.92789
A23 1.92267 0.00043 -0.00171 0.00540 0.00369 1.92636
A24 1.90611 0.00011 0.00057 -0.00112 -0.00056 1.90555
A25 1.90615 0.00007 0.00061 -0.00145 -0.00085 1.90530
A26 1.90653 -0.00007 0.00069 0.00000 0.00069 1.90722
A27 2.16248 -0.00904 -0.00950 -0.01812 -0.02762 2.13486
A28 2.04622 0.00407 0.00672 0.00360 0.01033 2.05655
A29 2.07423 0.00497 0.00281 0.01465 0.01745 2.09168
D1 -0.00688 -0.00172 0.00096 -0.07955 -0.07856 -0.08544
D2 -2.22290 0.00001 0.01801 -0.11325 -0.09552 -2.31842
D3 2.04141 -0.00285 0.00739 -0.11672 -0.10918 1.93222
D4 -3.10244 -0.00112 -0.00546 -0.04462 -0.04998 3.13077
D5 0.96473 0.00060 0.01159 -0.07832 -0.06694 0.89779
D6 -1.05415 -0.00226 0.00097 -0.08179 -0.08061 -1.13476
D7 3.11945 -0.00025 0.00309 -0.01867 -0.01547 3.10398
D8 0.01917 -0.00003 -0.00267 0.01047 0.00767 0.02685
D9 -1.14983 -0.00332 0.01432 -0.11745 -0.10288 -1.25271
D10 0.97464 -0.00247 0.01003 -0.09853 -0.08837 0.88627
D11 3.05203 -0.00334 0.01249 -0.10915 -0.09639 2.95564
D12 1.01906 0.00046 0.00383 -0.06507 -0.06144 0.95762
D13 -3.13966 0.00131 -0.00045 -0.04615 -0.04693 3.09659
D14 -1.06227 0.00044 0.00201 -0.05677 -0.05495 -1.11722
D15 3.10130 -0.00081 0.00562 -0.07762 -0.07195 3.02935
D16 -1.05742 0.00004 0.00133 -0.05871 -0.05744 -1.11486
D17 1.01997 -0.00083 0.00380 -0.06933 -0.06546 0.95451
D18 -3.02366 -0.00046 -0.01644 0.03720 0.02076 -3.00290
D19 0.09336 -0.00019 -0.01303 0.04373 0.03067 0.12402
D20 1.07023 -0.00001 -0.00320 0.00400 0.00080 1.07104
D21 -2.09594 0.00026 0.00021 0.01054 0.01072 -2.08522
D22 -1.01664 0.00116 -0.00425 0.02686 0.02267 -0.99397
D23 2.10037 0.00143 -0.00084 0.03340 0.03258 2.13295
D24 -3.12734 0.00095 -0.00199 0.01739 0.01538 -3.11196
D25 1.03480 0.00204 0.00182 0.01450 0.01643 1.05123
D26 -1.02200 -0.00281 -0.00351 -0.01099 -0.01459 -1.03659
D27 -0.01116 0.00027 0.00156 0.01193 0.01359 0.00243
D28 2.07816 0.00006 0.00219 0.00863 0.01092 2.08908
D29 -2.09958 0.00050 0.00073 0.01574 0.01657 -2.08300
D30 -3.13091 -0.00027 -0.00150 -0.01124 -0.01284 3.13943
D31 -1.04160 -0.00048 -0.00087 -0.01454 -0.01551 -1.05711
D32 1.06385 -0.00004 -0.00233 -0.00742 -0.00986 1.05400
D33 3.14139 0.00046 0.00003 0.01914 0.01903 -3.12276
D34 0.02475 0.00020 -0.00343 0.01266 0.00904 0.03379
D35 0.02196 -0.00024 -0.00308 -0.00479 -0.00769 0.01427
D36 -3.09469 -0.00050 -0.00654 -0.01127 -0.01768 -3.11237
RMS Force 0.005948 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.097781 -1.030124 0.897825
2 6 0 -4.458385 -0.340966 0.833036
3 6 0 -5.592721 -1.353785 0.901417
4 8 0 -2.826595 -2.220298 1.073223
5 8 0 -2.052248 -0.164176 0.826451
6 16 0 -5.746875 -2.313291 -0.595964
7 6 0 -5.607550 1.403008 -0.481980
8 6 0 -5.575202 2.259369 -1.724493
9 8 0 -6.550328 1.459025 0.336977
10 7 0 -4.542249 0.545591 -0.294948
11 1 0 -4.521790 0.290759 1.771995
12 1 0 -5.417769 -2.022403 1.775614
13 1 0 -6.547638 -0.790636 1.047145
14 1 0 -1.217329 -0.658336 0.907057
15 1 0 -6.801044 -3.032351 -0.230067
16 1 0 -6.494779 2.892586 -1.739241
17 1 0 -4.674902 2.919986 -1.719922
18 1 0 -5.557098 1.617794 -2.638509
19 1 0 -3.795917 0.537947 -0.945317
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.526558 0.000000
3 C 2.515849 1.522235 0.000000
4 O 1.233215 2.500463 2.903759 0.000000
5 O 1.359449 2.412632 3.735739 2.210916 0.000000
6 S 3.300851 2.755415 1.785095 3.364946 4.504689
7 C 3.758050 2.468055 3.084464 4.825009 4.099784
8 C 4.882104 3.814443 4.466609 5.953946 4.979166
9 O 4.293076 2.803974 3.024484 5.286366 4.806984
10 N 2.447872 1.437138 2.478389 3.530652 2.821597
11 H 2.129955 1.133464 2.146933 3.109240 2.683218
12 H 2.671606 2.153161 1.114396 2.691969 3.959881
13 H 3.461382 2.147795 1.118141 3.986323 4.544193
14 H 1.916875 3.257398 4.430320 2.248794 0.973540
15 H 4.358349 3.723142 2.357516 4.260779 5.647453
16 H 5.820771 4.606449 5.081186 6.892541 5.971822
17 H 4.994326 4.147082 5.096954 6.135179 4.782717
18 H 5.056221 4.134675 4.621973 5.996962 5.240739
19 H 2.518614 2.091385 3.196496 3.552746 2.583122
6 7 8 9 10
6 S 0.000000
7 C 3.720657 0.000000
8 C 4.712989 1.509383 0.000000
9 O 3.968159 1.250064 2.416832 0.000000
10 N 3.116880 1.380221 2.459192 2.294792 0.000000
11 H 3.726813 2.737951 4.148558 2.745740 2.082693
12 H 2.411909 4.106847 5.532549 3.933536 3.412969
13 H 2.378972 2.834442 4.234399 2.359092 2.758315
14 H 5.051211 5.045057 5.867633 5.766202 3.734882
15 H 1.327479 4.600032 5.633675 4.533966 4.231788
16 H 5.382156 2.141664 1.116603 2.523661 3.377387
17 H 5.458901 2.168768 1.116681 3.143639 2.772346
18 H 4.434122 2.167786 1.116858 3.140897 2.769805
19 H 3.472440 2.060346 2.595431 3.174814 0.989975
11 12 13 14 15
11 H 0.000000
12 H 2.480627 0.000000
13 H 2.408087 1.823327 0.000000
14 H 3.545188 4.500974 5.333790 0.000000
15 H 4.499589 2.637460 2.592445 6.173076 0.000000
16 H 4.794890 6.137693 4.618751 6.889370 6.121787
17 H 4.373759 6.099003 4.993247 5.626741 6.493879
18 H 4.720745 5.723192 4.512843 6.048587 5.382550
19 H 2.823434 4.072992 3.647877 3.392860 4.721165
16 17 18 19
16 H 0.000000
17 H 1.820186 0.000000
18 H 1.820171 1.821476 0.000000
19 H 3.668583 2.654569 2.671091 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.668048 -0.965953 0.079384
2 6 0 -0.379121 -0.344414 0.611113
3 6 0 -0.549860 1.147070 0.863148
4 8 0 -2.779983 -0.456557 -0.078524
5 8 0 -1.558843 -2.297192 -0.173557
6 16 0 -0.656205 2.090503 -0.648536
7 6 0 2.039822 -0.355316 0.121327
8 6 0 3.114805 -0.727729 -0.870619
9 8 0 2.304869 0.208413 1.205126
10 7 0 0.741305 -0.663940 -0.230263
11 1 0 -0.202149 -0.832157 1.618847
12 1 0 -1.464352 1.298928 1.481631
13 1 0 0.346515 1.504793 1.427760
14 1 0 -2.418334 -2.640227 -0.475853
15 1 0 -0.754856 3.292160 -0.093118
16 1 0 4.102294 -0.416652 -0.452409
17 1 0 3.120847 -1.830874 -1.043864
18 1 0 2.946230 -0.202890 -1.841958
19 1 0 0.560002 -1.132824 -1.083097
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.8121D-08 -V/T = 0.9947
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004250771 -0.008196271 0.004488537
2 6 0.004997847 -0.001721333 -0.002891548
3 6 -0.002354891 -0.006081651 -0.003133232
4 8 -0.001234190 0.006004787 0.000444610
5 8 0.005264327 0.000891393 -0.001505949
6 16 -0.000608936 0.000718796 0.002801925
7 6 -0.007279172 0.002617683 0.001553293
8 6 -0.000248500 0.000196758 0.001139429
9 8 0.005576344 0.000065898 -0.003376212
10 7 0.001895953 0.003558460 -0.003167158
11 1 -0.000993356 0.001275229 0.003860068
12 1 0.000204689 -0.001666297 0.000372905
13 1 -0.002119985 0.000581124 0.002432009
14 1 -0.000201722 0.000946854 -0.000068200
15 1 0.001176446 0.000446955 -0.000741382
16 1 -0.000273273 0.000462108 -0.000406636
17 1 -0.000180215 0.000108034 -0.000271526
18 1 -0.000110887 0.000191946 -0.000027802
19 1 0.000740293 -0.000400475 -0.001503129
-------------------------------------------------------------------
Berny optimization.
DE= -4.20D-03 DEPred=-4.58D-03 R= 9.17D-01
ITU= 1 1 0
Eigenvalues --- 0.00230 0.00482 0.00633 0.00647 0.01029
Eigenvalues --- 0.01061 0.01241 0.01475 0.02109 0.02512
Eigenvalues --- 0.04281 0.04862 0.05314 0.06000 0.06785
Eigenvalues --- 0.07292 0.07542 0.11300 0.13819 0.15915
Eigenvalues --- 0.15999 0.16000 0.16000 0.16018 0.16171
Eigenvalues --- 0.17744 0.18938 0.22137 0.22252 0.23198
Eigenvalues --- 0.24975 0.25000 0.25076 0.25565 0.25999
Eigenvalues --- 0.31029 0.31439 0.31653 0.32281 0.32284
Eigenvalues --- 0.32286 0.32287 0.32295 0.34171 0.45041
Eigenvalues --- 0.45555 0.52947 0.54786 0.67523 1.00360
Quartic linear search produced a step of 0.02389.
R1 2.88478 -0.00007 -0.00101 -0.01184 -0.01285 2.87193
R2 2.33044 -0.00600 -0.00023 -0.01122 -0.01146 2.31898
R3 2.56899 0.00515 -0.00010 0.00512 0.00502 2.57400
R4 2.87661 0.00683 -0.00144 0.00899 0.00755 2.88416
R5 2.71580 0.00894 -0.00118 0.01361 0.01243 2.72823
R6 2.14194 0.00396 0.00021 0.01139 0.01160 2.15354
R7 3.37334 -0.00240 -0.00073 -0.01233 -0.01305 3.36029
R8 2.10590 0.00132 -0.00002 0.00369 0.00367 2.10957
R9 2.11298 0.00242 0.00007 0.00737 0.00745 2.12043
R10 1.83972 -0.00066 -0.00009 -0.00228 -0.00237 1.83735
R11 2.50857 -0.00138 -0.00032 -0.00588 -0.00620 2.50237
R12 2.85232 0.00017 -0.00036 -0.00286 -0.00322 2.84910
R13 2.36228 -0.00641 -0.00006 -0.01209 -0.01215 2.35013
R14 2.60824 0.00439 -0.00057 0.00168 0.00111 2.60935
R15 2.11007 0.00049 0.00005 0.00146 0.00150 2.11158
R16 2.11022 -0.00008 0.00000 -0.00070 -0.00070 2.10952
R17 2.11056 -0.00009 0.00001 -0.00071 -0.00070 2.10985
R18 1.87078 0.00155 -0.00023 0.00399 0.00376 1.87454
A1 2.26233 -0.00096 0.00098 -0.00563 -0.00473 2.25760
A2 1.97761 0.00204 -0.00076 0.00941 0.00857 1.98618
A3 2.04103 -0.00106 -0.00025 -0.00233 -0.00266 2.03838
A4 1.94109 -0.00398 -0.00009 -0.02103 -0.02140 1.91969
A5 1.94316 0.00263 0.00088 0.02579 0.02677 1.96993
A6 1.84036 -0.00030 -0.00039 -0.01483 -0.01548 1.82487
A7 1.98474 0.00213 -0.00016 0.01114 0.01107 1.99581
A8 1.86704 0.00037 -0.00039 -0.00585 -0.00653 1.86051
A9 1.87875 -0.00105 0.00009 0.00210 0.00231 1.88107
A10 1.96525 -0.00160 0.00002 -0.00990 -0.00992 1.95533
A11 1.89384 0.00064 -0.00025 -0.00201 -0.00232 1.89151
A12 1.88299 0.00102 -0.00072 0.00598 0.00528 1.88827
A13 1.92739 -0.00016 0.00040 -0.00564 -0.00530 1.92208
A14 1.88209 0.00094 0.00025 0.01576 0.01603 1.89812
A15 1.91136 -0.00082 0.00031 -0.00384 -0.00353 1.90783
A16 1.90911 0.00131 -0.00034 0.00075 0.00041 1.90952
A17 1.69968 0.00116 0.00004 0.00578 0.00582 1.70550
A18 2.12944 -0.00061 0.00042 -0.00083 -0.00060 2.12884
A19 2.03472 0.00251 -0.00002 0.01373 0.01352 2.04824
A20 2.11901 -0.00190 -0.00040 -0.01276 -0.01334 2.10567
A21 1.89122 0.00057 -0.00016 0.00335 0.00318 1.89440
A22 1.92789 0.00038 0.00009 0.00202 0.00210 1.92999
A23 1.92636 0.00006 0.00009 -0.00005 0.00003 1.92639
A24 1.90555 -0.00042 -0.00001 -0.00204 -0.00206 1.90349
A25 1.90530 -0.00038 -0.00002 -0.00240 -0.00242 1.90288
A26 1.90722 -0.00022 0.00002 -0.00092 -0.00090 1.90632
A27 2.13486 -0.00070 -0.00066 -0.01205 -0.01273 2.12213
A28 2.05655 0.00053 0.00025 0.00750 0.00772 2.06428
A29 2.09168 0.00016 0.00042 0.00441 0.00481 2.09649
D1 -0.08544 0.00034 -0.00188 -0.08428 -0.08634 -0.17178
D2 -2.31842 -0.00144 -0.00228 -0.10295 -0.10523 -2.42365
D3 1.93222 -0.00135 -0.00261 -0.10989 -0.11235 1.81987
D4 3.13077 0.00004 -0.00119 -0.10872 -0.11007 3.02069
D5 0.89779 -0.00174 -0.00160 -0.12738 -0.12896 0.76883
D6 -1.13476 -0.00165 -0.00193 -0.13433 -0.13608 -1.27084
D7 3.10398 0.00008 -0.00037 0.00854 0.00821 3.11219
D8 0.02685 -0.00016 0.00018 -0.01233 -0.01218 0.01467
D9 -1.25271 -0.00140 -0.00246 -0.09054 -0.09293 -1.34563
D10 0.88627 -0.00222 -0.00211 -0.10569 -0.10769 0.77857
D11 2.95564 -0.00227 -0.00230 -0.10803 -0.11024 2.84540
D12 0.95762 0.00058 -0.00147 -0.06402 -0.06555 0.89207
D13 3.09659 -0.00024 -0.00112 -0.07917 -0.08032 3.01627
D14 -1.11722 -0.00029 -0.00131 -0.08151 -0.08287 -1.20009
D15 3.02935 0.00079 -0.00172 -0.05877 -0.06056 2.96879
D16 -1.11486 -0.00003 -0.00137 -0.07392 -0.07532 -1.19019
D17 0.95451 -0.00008 -0.00156 -0.07626 -0.07787 0.87664
D18 -3.00290 0.00031 0.00050 0.06834 0.06895 -2.93396
D19 0.12402 0.00005 0.00073 0.05683 0.05766 0.18168
D20 1.07104 0.00179 0.00002 0.06633 0.06622 1.13725
D21 -2.08522 0.00152 0.00026 0.05482 0.05493 -2.03029
D22 -0.99397 0.00075 0.00054 0.06555 0.06613 -0.92784
D23 2.13295 0.00048 0.00078 0.05403 0.05485 2.18780
D24 -3.11196 -0.00054 0.00037 -0.03007 -0.02966 3.14156
D25 1.05123 -0.00014 0.00039 -0.01660 -0.01624 1.03499
D26 -1.03659 0.00038 -0.00035 -0.01829 -0.01864 -1.05523
D27 0.00243 -0.00034 0.00032 -0.01651 -0.01624 -0.01381
D28 2.08908 -0.00027 0.00026 -0.01574 -0.01553 2.07355
D29 -2.08300 -0.00027 0.00040 -0.01561 -0.01526 -2.09827
D30 3.13943 0.00029 -0.00031 0.02005 0.01979 -3.12396
D31 -1.05711 0.00035 -0.00037 0.02082 0.02050 -1.03661
D32 1.05400 0.00036 -0.00024 0.02096 0.02077 1.07477
D33 -3.12276 -0.00017 0.00045 -0.01419 -0.01365 -3.13641
D34 0.03379 0.00010 0.00022 -0.00247 -0.00218 0.03161
D35 0.01427 0.00046 -0.00018 0.02217 0.02191 0.03618
D36 -3.11237 0.00073 -0.00042 0.03389 0.03338 -3.07898
RMS Force 0.002112 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.118189 -1.018644 0.958163
2 6 0 -4.471510 -0.341043 0.820147
3 6 0 -5.585761 -1.381529 0.892343
4 8 0 -2.855829 -2.176757 1.267746
5 8 0 -2.061829 -0.182900 0.755776
6 16 0 -5.751975 -2.287523 -0.628676
7 6 0 -5.592922 1.419128 -0.492728
8 6 0 -5.579565 2.282504 -1.728648
9 8 0 -6.485924 1.514461 0.367558
10 7 0 -4.546869 0.533310 -0.326214
11 1 0 -4.566205 0.302822 1.755650
12 1 0 -5.360635 -2.080489 1.733167
13 1 0 -6.550357 -0.847835 1.101615
14 1 0 -1.232378 -0.673430 0.885112
15 1 0 -6.752405 -3.072646 -0.259592
16 1 0 -6.475139 2.950320 -1.705259
17 1 0 -4.657160 2.910531 -1.758649
18 1 0 -5.622411 1.648154 -2.646422
19 1 0 -3.811136 0.501264 -0.990792
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.519759 0.000000
3 C 2.494981 1.526231 0.000000
4 O 1.227152 2.486085 2.868074 0.000000
5 O 1.362103 2.415722 3.724709 2.206358 0.000000
6 S 3.326401 2.743623 1.778187 3.463575 4.468033
7 C 3.764588 2.465645 3.124444 4.849880 4.073558
8 C 4.916798 3.821929 4.504971 6.023465 4.962363
9 O 4.255240 2.775895 3.077734 5.254809 4.754405
10 N 2.469678 1.443715 2.496154 3.569984 2.803405
11 H 2.116366 1.139603 2.149845 3.051516 2.739995
12 H 2.599367 2.156345 1.116339 2.549498 3.929155
13 H 3.439408 2.158163 1.122082 3.929780 4.550673
14 H 1.918539 3.256789 4.410601 2.245438 0.972284
15 H 4.348491 3.718867 2.355395 4.280033 5.602062
16 H 5.840857 4.607090 5.128688 6.944429 5.945676
17 H 5.018757 4.154202 5.129507 6.187436 4.756826
18 H 5.135754 4.159156 4.658667 6.132262 5.254089
19 H 2.566850 2.103586 3.200062 3.631171 2.564889
6 7 8 9 10
6 S 0.000000
7 C 3.712552 0.000000
8 C 4.703702 1.507679 0.000000
9 O 3.998280 1.243636 2.409451 0.000000
10 N 3.082347 1.380807 2.468393 2.281208 0.000000
11 H 3.714963 2.712101 4.133567 2.660863 2.094673
12 H 2.402979 4.154020 5.573850 4.006848 3.425669
13 H 2.388309 2.932189 4.330340 2.474557 2.821386
14 H 5.032257 5.029074 5.870888 5.714409 3.729528
15 H 1.324198 4.644867 5.675501 4.637443 4.227498
16 H 5.396017 2.143149 1.117398 2.521582 3.385548
17 H 5.430951 2.168523 1.116311 3.132754 2.777628
18 H 4.424663 2.166038 1.116487 3.138089 2.789809
19 H 3.416916 2.065262 2.616217 3.166414 0.991965
11 12 13 14 15
11 H 0.000000
12 H 2.512329 0.000000
13 H 2.385085 1.825851 0.000000
14 H 3.581243 4.443143 5.325240 0.000000
15 H 4.498273 2.625354 2.616007 6.126767 0.000000
16 H 4.757223 6.194670 4.723366 6.879544 6.200238
17 H 4.377067 6.131716 5.088283 5.618130 6.514264
18 H 4.722682 5.757786 4.597698 6.093757 5.409232
19 H 2.855250 4.060338 3.701563 3.398369 4.685995
16 17 18 19
16 H 0.000000
17 H 1.819198 0.000000
18 H 1.818947 1.820287 0.000000
19 H 3.688530 2.666446 2.708724 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.666816 -0.980128 0.093110
2 6 0 -0.381055 -0.336090 0.584742
3 6 0 -0.607764 1.151059 0.842364
4 8 0 -2.802704 -0.517518 0.052469
5 8 0 -1.516564 -2.274595 -0.303251
6 16 0 -0.641422 2.091836 -0.666197
7 6 0 2.043347 -0.343734 0.135713
8 6 0 3.154080 -0.681864 -0.826075
9 8 0 2.269287 0.140306 1.258783
10 7 0 0.751744 -0.627745 -0.261437
11 1 0 -0.189854 -0.816947 1.600081
12 1 0 -1.572709 1.270099 1.390928
13 1 0 0.232520 1.527552 1.483648
14 1 0 -2.378529 -2.630282 -0.578639
15 1 0 -0.845046 3.284300 -0.127619
16 1 0 4.129076 -0.410355 -0.352531
17 1 0 3.153154 -1.773729 -1.058413
18 1 0 3.036556 -0.104159 -1.774224
19 1 0 0.584482 -1.062632 -1.137161
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.9135D-08 -V/T = 0.9946
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000880210 0.005813172 -0.004201774
2 6 0.000155049 0.003605939 -0.001708912
3 6 -0.003582301 -0.001924409 -0.001911071
4 8 0.001329266 -0.007593149 0.004459663
5 8 0.003247936 0.000733446 -0.000861337
6 16 -0.000436818 0.000312440 0.000421981
7 6 0.003024931 0.004266884 -0.001600596
8 6 -0.000107908 -0.000722237 -0.000966485
9 8 -0.005959082 -0.000110425 0.004562516
10 7 0.003754674 -0.003055825 0.000528091
11 1 -0.001646222 0.000806294 0.000380125
12 1 -0.000318829 -0.000722156 0.000393968
13 1 0.001004957 -0.000435411 0.000717790
14 1 0.000410389 0.000464130 -0.000039443
15 1 0.000532616 -0.000122555 -0.000310532
16 1 -0.000010614 0.000050031 -0.000024651
17 1 0.000139636 0.000072139 -0.000014606
18 1 0.000009992 -0.000009089 -0.000298957
19 1 -0.000667463 -0.001429219 0.000474232
-------------------------------------------------------------------
Berny optimization.
DE= -1.61D-03 DEPred=-1.46D-03 R= 1.11D+00
SS= 1.41D+00 RLast= 4.20D-01 DXNew= 1.4270D+00 1.2588D+00
Trust test= 1.11D+00 RLast= 4.20D-01 DXMaxT set to 1.26D+00
ITU= 1 1 1 0
Eigenvalues --- 0.00216 0.00347 0.00532 0.00647 0.00964
Eigenvalues --- 0.01066 0.01414 0.01507 0.02113 0.02512
Eigenvalues --- 0.04261 0.04916 0.05753 0.05995 0.06740
Eigenvalues --- 0.07277 0.07519 0.11229 0.13754 0.15728
Eigenvalues --- 0.15999 0.16000 0.16000 0.16058 0.16130
Eigenvalues --- 0.17759 0.19304 0.22057 0.22170 0.23266
Eigenvalues --- 0.24790 0.24983 0.25087 0.25610 0.25951
Eigenvalues --- 0.30941 0.31433 0.31735 0.32278 0.32284
Eigenvalues --- 0.32284 0.32286 0.32418 0.35225 0.45419
Eigenvalues --- 0.48763 0.52943 0.54991 0.64295 1.00417
R1 2.87193 0.00386 -0.00530 0.00621 0.00091 2.87284
R2 2.31898 0.00858 -0.00473 0.00455 -0.00017 2.31881
R3 2.57400 0.00371 0.00207 0.00788 0.00995 2.58395
R4 2.88416 0.00398 0.00311 0.01361 0.01673 2.90088
R5 2.72823 -0.00269 0.00513 -0.00790 -0.00277 2.72545
R6 2.15354 0.00090 0.00479 0.00654 0.01133 2.16486
R7 3.36029 -0.00020 -0.00538 -0.00568 -0.01106 3.34922
R8 2.10957 0.00068 0.00151 0.00363 0.00514 2.11472
R9 2.12043 -0.00094 0.00307 -0.00125 0.00182 2.12225
R10 1.83735 0.00011 -0.00098 -0.00092 -0.00189 1.83546
R11 2.50237 -0.00042 -0.00256 -0.00386 -0.00642 2.49595
R12 2.84910 0.00072 -0.00133 0.00049 -0.00084 2.84826
R13 2.35013 0.00743 -0.00501 0.00256 -0.00245 2.34768
R14 2.60935 0.00428 0.00046 0.00800 0.00845 2.61780
R15 2.11158 0.00004 0.00062 0.00055 0.00116 2.11274
R16 2.10952 0.00016 -0.00029 0.00013 -0.00016 2.10936
R17 2.10985 0.00025 -0.00029 0.00049 0.00020 2.11006
R18 1.87454 -0.00077 0.00155 -0.00027 0.00128 1.87583
A1 2.25760 -0.00163 -0.00195 -0.01308 -0.01544 2.24216
A2 1.98618 0.00186 0.00354 0.01251 0.01563 2.00181
A3 2.03838 -0.00026 -0.00110 -0.00200 -0.00352 2.03485
A4 1.91969 0.00003 -0.00883 -0.00811 -0.01707 1.90262
A5 1.96993 0.00022 0.01104 0.00992 0.02101 1.99094
A6 1.82487 0.00029 -0.00639 0.00702 0.00048 1.82535
A7 1.99581 -0.00028 0.00457 -0.00492 -0.00025 1.99556
A8 1.86051 0.00029 -0.00269 0.00299 0.00015 1.86066
A9 1.88107 -0.00051 0.00095 -0.00608 -0.00511 1.87596
A10 1.95533 -0.00098 -0.00409 -0.01006 -0.01417 1.94116
A11 1.89151 0.00065 -0.00096 0.00285 0.00181 1.89332
A12 1.88827 0.00010 0.00218 0.00061 0.00283 1.89111
A13 1.92208 0.00007 -0.00219 -0.00190 -0.00417 1.91791
A14 1.89812 0.00062 0.00661 0.01317 0.01982 1.91794
A15 1.90783 -0.00046 -0.00146 -0.00471 -0.00615 1.90167
A16 1.90952 0.00111 0.00017 0.00483 0.00500 1.91453
A17 1.70550 0.00084 0.00240 0.00741 0.00981 1.71531
A18 2.12884 0.00055 -0.00025 0.00334 0.00245 2.13129
A19 2.04824 -0.00131 0.00558 0.00076 0.00570 2.05394
A20 2.10567 0.00079 -0.00550 -0.00199 -0.00812 2.09755
A21 1.89440 0.00003 0.00131 0.00150 0.00281 1.89721
A22 1.92999 -0.00006 0.00087 -0.00044 0.00043 1.93042
A23 1.92639 0.00025 0.00001 0.00168 0.00169 1.92808
A24 1.90349 -0.00002 -0.00085 -0.00092 -0.00178 1.90171
A25 1.90288 -0.00009 -0.00100 -0.00091 -0.00191 1.90097
A26 1.90632 -0.00010 -0.00037 -0.00093 -0.00130 1.90502
A27 2.12213 -0.00058 -0.00525 -0.01128 -0.01654 2.10559
A28 2.06428 -0.00060 0.00319 -0.00029 0.00289 2.06716
A29 2.09649 0.00119 0.00198 0.01161 0.01359 2.11008
D1 -0.17178 -0.00153 -0.03561 -0.18331 -0.21897 -0.39076
D2 -2.42365 -0.00135 -0.04341 -0.17789 -0.22117 -2.64482
D3 1.81987 -0.00103 -0.04634 -0.17987 -0.22609 1.59378
D4 3.02069 -0.00077 -0.04540 -0.11965 -0.16523 2.85547
D5 0.76883 -0.00060 -0.05319 -0.11423 -0.16743 0.60140
D6 -1.27084 -0.00028 -0.05613 -0.11621 -0.17235 -1.44318
D7 3.11219 -0.00042 0.00338 -0.03123 -0.02802 3.08417
D8 0.01467 0.00029 -0.00502 0.02433 0.01948 0.03415
D9 -1.34563 0.00000 -0.03833 -0.03847 -0.07678 -1.42241
D10 0.77857 -0.00009 -0.04442 -0.04536 -0.08973 0.68885
D11 2.84540 -0.00023 -0.04547 -0.04905 -0.09448 2.75092
D12 0.89207 0.00010 -0.02704 -0.03590 -0.06297 0.82909
D13 3.01627 0.00001 -0.03313 -0.04279 -0.07592 2.94035
D14 -1.20009 -0.00013 -0.03418 -0.04648 -0.08067 -1.28076
D15 2.96879 -0.00050 -0.02498 -0.04435 -0.06938 2.89941
D16 -1.19019 -0.00060 -0.03107 -0.05124 -0.08233 -1.27251
D17 0.87664 -0.00073 -0.03212 -0.05493 -0.08708 0.78956
D18 -2.93396 0.00058 0.02844 0.06202 0.09053 -2.84343
D19 0.18168 0.00058 0.02378 0.06404 0.08789 0.26957
D20 1.13725 0.00059 0.02731 0.06887 0.09611 1.23336
D21 -2.03029 0.00059 0.02266 0.07089 0.09348 -1.93682
D22 -0.92784 0.00074 0.02728 0.07228 0.09957 -0.82827
D23 2.18780 0.00075 0.02262 0.07430 0.09693 2.28473
D24 3.14156 -0.00017 -0.01223 -0.08528 -0.09744 3.04412
D25 1.03499 -0.00039 -0.00670 -0.08088 -0.08763 0.94736
D26 -1.05523 -0.00025 -0.00769 -0.08210 -0.08982 -1.14505
D27 -0.01381 0.00050 -0.00670 0.04022 0.03357 0.01976
D28 2.07355 0.00044 -0.00641 0.03976 0.03340 2.10695
D29 -2.09827 0.00044 -0.00630 0.03941 0.03317 -2.06510
D30 -3.12396 -0.00041 0.00816 -0.03648 -0.02836 3.13086
D31 -1.03661 -0.00046 0.00846 -0.03694 -0.02853 -1.06514
D32 1.07477 -0.00046 0.00857 -0.03728 -0.02877 1.04600
D33 -3.13641 0.00049 -0.00563 0.04146 0.03573 -3.10068
D34 0.03161 0.00051 -0.00090 0.03959 0.03860 0.07021
D35 0.03618 -0.00040 0.00904 -0.03427 -0.02514 0.01104
D36 -3.07898 -0.00038 0.01377 -0.03614 -0.02227 -3.10126
RMS Force 0.001666 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.136946 -1.006520 1.010924
2 6 0 -4.485309 -0.332878 0.812809
3 6 0 -5.589376 -1.397991 0.867994
4 8 0 -2.893063 -2.083697 1.545610
5 8 0 -2.060225 -0.249633 0.640120
6 16 0 -5.753409 -2.233064 -0.686648
7 6 0 -5.557421 1.469957 -0.466237
8 6 0 -5.590772 2.298685 -1.724748
9 8 0 -6.414585 1.588097 0.425231
10 7 0 -4.548259 0.529160 -0.341749
11 1 0 -4.618296 0.324989 1.741203
12 1 0 -5.332046 -2.134365 1.670383
13 1 0 -6.556041 -0.891834 1.133686
14 1 0 -1.239036 -0.726282 0.844672
15 1 0 -6.642548 -3.139468 -0.322806
16 1 0 -6.464178 2.994676 -1.672631
17 1 0 -4.654666 2.898344 -1.825140
18 1 0 -5.703533 1.642803 -2.621345
19 1 0 -3.838492 0.448723 -1.031027
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.520239 0.000000
3 C 2.487588 1.535081 0.000000
4 O 1.227061 2.477421 2.863470 0.000000
5 O 1.367370 2.432650 3.718274 2.208466 0.000000
6 S 3.351423 2.732609 1.772333 3.631372 4.397035
7 C 3.764790 2.456745 3.163276 4.875940 4.051098
8 C 4.942625 3.819210 4.515277 6.097389 4.954926
9 O 4.221136 2.749994 3.129493 5.209456 4.731160
10 N 2.485929 1.442247 2.502262 3.623371 2.785839
11 H 2.121467 1.145596 2.161979 2.969251 2.843642
12 H 2.554484 2.167430 1.119059 2.442699 3.913882
13 H 3.423220 2.168714 1.123044 3.873968 4.568193
14 H 1.925677 3.270179 4.401954 2.251598 0.971281
15 H 4.314806 3.717559 2.357948 4.320217 5.502368
16 H 5.855041 4.600646 5.149327 6.992840 5.938784
17 H 5.059119 4.174715 5.156078 6.267849 4.766381
18 H 5.176839 4.144973 4.629789 6.256921 5.243297
19 H 2.603740 2.104520 3.175252 3.734440 2.538241
6 7 8 9 10
6 S 0.000000
7 C 3.714748 0.000000
8 C 4.651973 1.507233 0.000000
9 O 4.034191 1.242337 2.409567 0.000000
10 N 3.033351 1.385281 2.476033 2.278767 0.000000
11 H 3.704939 2.658138 4.105363 2.560054 2.094106
12 H 2.396431 4.196079 5.589793 4.071734 3.428901
13 H 2.399319 3.022425 4.391104 2.583017 2.868330
14 H 4.999489 5.019003 5.889818 5.684944 3.732919
15 H 1.320802 4.737601 5.713596 4.791804 4.224362
16 H 5.367179 2.145312 1.118014 2.526252 3.394224
17 H 5.369799 2.168380 1.116228 3.142965 2.797285
18 H 4.332191 2.166960 1.116594 3.128931 2.787726
19 H 3.313228 2.077649 2.640851 3.170980 0.992645
11 12 13 14 15
11 H 0.000000
12 H 2.561812 0.000000
13 H 2.367402 1.824853 0.000000
14 H 3.650799 4.406499 5.327427 0.000000
15 H 4.512227 2.588522 2.679685 6.031949 0.000000
16 H 4.710496 6.226116 4.794665 6.890896 6.283435
17 H 4.397985 6.164875 5.170621 5.650870 6.531757
18 H 4.684677 5.729217 4.609925 6.128424 5.388426
19 H 2.882475 4.025005 3.723996 3.414096 4.608624
16 17 18 19
16 H 0.000000
17 H 1.818481 0.000000
18 H 1.818295 1.819464 0.000000
19 H 3.713187 2.701370 2.726411 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.682818 -0.965059 0.086530
2 6 0 -0.387386 -0.324451 0.558340
3 6 0 -0.633716 1.168052 0.819550
4 8 0 -2.833884 -0.577557 0.261363
5 8 0 -1.532093 -2.186107 -0.510147
6 16 0 -0.572729 2.101393 -0.685880
7 6 0 2.037944 -0.397613 0.173605
8 6 0 3.172681 -0.655979 -0.784190
9 8 0 2.230359 0.014547 1.329678
10 7 0 0.747568 -0.600368 -0.287725
11 1 0 -0.182041 -0.805701 1.577468
12 1 0 -1.638559 1.283215 1.298427
13 1 0 0.153593 1.537311 1.530197
14 1 0 -2.403942 -2.550396 -0.735005
15 1 0 -0.932399 3.274516 -0.197069
16 1 0 4.137747 -0.436369 -0.264215
17 1 0 3.173036 -1.722276 -1.114301
18 1 0 3.085640 0.004777 -1.680074
19 1 0 0.582325 -0.961554 -1.197441
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3602D-08 -V/T = 0.9946
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.003866343 0.013389362 -0.003546615
2 6 -0.001859189 0.001097577 0.000339181
3 6 -0.000610451 0.001130645 0.000698841
4 8 0.001361028 -0.008970320 0.004239640
5 8 -0.003042477 -0.002179480 -0.001053497
6 16 -0.000186946 0.000231648 -0.001599259
7 6 0.003296453 -0.003284979 -0.007090079
8 6 0.001549169 0.000889106 0.000221456
9 8 -0.006002213 0.002500340 0.007374111
10 7 0.001969671 -0.000388590 0.001540192
11 1 -0.000783372 -0.001814226 -0.001991335
12 1 -0.000719203 0.000752963 0.000085221
13 1 0.002274395 -0.000787747 -0.000972165
14 1 0.000047932 -0.000653495 0.000116733
15 1 -0.000027035 -0.000633439 0.000347954
16 1 0.000203043 -0.000330724 0.000280974
17 1 0.000275749 0.000060029 -0.000089132
18 1 0.000017067 -0.000369910 0.000071479
19 1 -0.001629965 -0.000638760 0.001026303
-------------------------------------------------------------------
Berny optimization.
DE= -1.41D-03 DEPred=-1.39D-03 R= 1.01D+00
ITU= 1 1 1 1 0
Eigenvalues --- 0.00134 0.00278 0.00556 0.00647 0.00942
Eigenvalues --- 0.01135 0.01474 0.02108 0.02474 0.02654
Eigenvalues --- 0.04285 0.05005 0.05770 0.06004 0.06669
Eigenvalues --- 0.07264 0.07500 0.11129 0.13711 0.15878
Eigenvalues --- 0.15996 0.16000 0.16019 0.16072 0.16378
Eigenvalues --- 0.17859 0.19495 0.21936 0.22816 0.23101
Eigenvalues --- 0.24593 0.24972 0.25090 0.25928 0.26171
Eigenvalues --- 0.30940 0.31434 0.32056 0.32276 0.32284
Eigenvalues --- 0.32285 0.32288 0.32610 0.34989 0.45493
Eigenvalues --- 0.48028 0.52958 0.55156 0.68456 1.00450
R1 2.87284 0.00125 0.00029 0.00241 0.00270 2.87553
R2 2.31881 0.00999 -0.00005 0.00892 0.00887 2.32767
R3 2.58395 -0.00367 0.00314 -0.00080 0.00234 2.58629
R4 2.90088 -0.00106 0.00528 0.00382 0.00911 2.90999
R5 2.72545 -0.00359 -0.00088 -0.01209 -0.01297 2.71248
R6 2.16486 -0.00256 0.00358 -0.00101 0.00257 2.16743
R7 3.34922 0.00131 -0.00349 -0.00222 -0.00571 3.34351
R8 2.11472 -0.00060 0.00162 0.00109 0.00272 2.11743
R9 2.12225 -0.00254 0.00057 -0.00641 -0.00584 2.11641
R10 1.83546 0.00039 -0.00060 -0.00054 -0.00114 1.83432
R11 2.49595 0.00055 -0.00203 -0.00199 -0.00402 2.49193
R12 2.84826 -0.00031 -0.00027 -0.00206 -0.00233 2.84593
R13 2.34768 0.00967 -0.00078 0.00752 0.00674 2.35442
R14 2.61780 0.00005 0.00267 0.00393 0.00660 2.62440
R15 2.11274 -0.00035 0.00037 -0.00034 0.00003 2.11277
R16 2.10936 0.00027 -0.00005 0.00069 0.00064 2.11001
R17 2.11006 0.00016 0.00006 0.00056 0.00062 2.11068
R18 1.87583 -0.00183 0.00041 -0.00333 -0.00292 1.87291
A1 2.24216 -0.00127 -0.00487 -0.00997 -0.01574 2.22642
A2 2.00181 0.00118 0.00494 0.01582 0.01987 2.02168
A3 2.03485 0.00021 -0.00111 0.00191 -0.00009 2.03476
A4 1.90262 0.00143 -0.00539 -0.00417 -0.00954 1.89308
A5 1.99094 -0.00125 0.00663 0.00388 0.01048 2.00142
A6 1.82535 0.00025 0.00015 0.00729 0.00743 1.83278
A7 1.99556 -0.00043 -0.00008 -0.00540 -0.00544 1.99011
A8 1.86066 -0.00013 0.00005 0.00286 0.00290 1.86357
A9 1.87596 0.00021 -0.00161 -0.00321 -0.00488 1.87108
A10 1.94116 0.00002 -0.00448 -0.00794 -0.01240 1.92876
A11 1.89332 0.00011 0.00057 0.00288 0.00344 1.89676
A12 1.89111 -0.00030 0.00090 -0.00358 -0.00264 1.88847
A13 1.91791 0.00028 -0.00132 0.00317 0.00182 1.91973
A14 1.91794 -0.00005 0.00626 0.00956 0.01583 1.93377
A15 1.90167 -0.00007 -0.00194 -0.00427 -0.00623 1.89545
A16 1.91453 -0.00095 0.00158 -0.00393 -0.00235 1.91218
A17 1.71531 -0.00021 0.00310 0.00418 0.00728 1.72259
A18 2.13129 0.00078 0.00077 0.00532 0.00565 2.13694
A19 2.05394 -0.00294 0.00180 -0.00722 -0.00587 2.04807
A20 2.09755 0.00219 -0.00257 0.00357 0.00055 2.09810
A21 1.89721 -0.00040 0.00089 -0.00085 0.00003 1.89724
A22 1.93042 0.00019 0.00014 0.00164 0.00178 1.93220
A23 1.92808 -0.00048 0.00053 -0.00219 -0.00165 1.92643
A24 1.90171 0.00021 -0.00056 0.00085 0.00029 1.90201
A25 1.90097 0.00035 -0.00060 0.00061 0.00001 1.90098
A26 1.90502 0.00013 -0.00041 -0.00004 -0.00045 1.90456
A27 2.10559 0.00181 -0.00522 -0.00277 -0.00801 2.09758
A28 2.06716 -0.00118 0.00091 -0.00335 -0.00246 2.06470
A29 2.11008 -0.00063 0.00429 0.00585 0.01012 2.12020
D1 -0.39076 -0.00031 -0.06915 -0.12249 -0.19173 -0.58249
D2 -2.64482 0.00006 -0.06984 -0.11470 -0.18456 -2.82938
D3 1.59378 0.00030 -0.07140 -0.11746 -0.18897 1.40481
D4 2.85547 -0.00180 -0.05218 -0.21577 -0.26789 2.58758
D5 0.60140 -0.00143 -0.05287 -0.20798 -0.26072 0.34068
D6 -1.44318 -0.00119 -0.05442 -0.21075 -0.26513 -1.70831
D7 3.08417 0.00075 -0.00885 0.04326 0.03470 3.11887
D8 0.03415 -0.00046 0.00615 -0.03750 -0.03164 0.00251
D9 -1.42241 0.00051 -0.02425 -0.00208 -0.02634 -1.44875
D10 0.68885 0.00095 -0.02833 -0.00121 -0.02956 0.65929
D11 2.75092 0.00075 -0.02983 -0.00669 -0.03654 2.71438
D12 0.82909 -0.00031 -0.01989 -0.00475 -0.02461 0.80448
D13 2.94035 0.00013 -0.02397 -0.00388 -0.02783 2.91252
D14 -1.28076 -0.00007 -0.02547 -0.00936 -0.03481 -1.31557
D15 2.89941 -0.00039 -0.02191 -0.00998 -0.03190 2.86752
D16 -1.27251 0.00005 -0.02600 -0.00911 -0.03511 -1.30763
D17 0.78956 -0.00015 -0.02750 -0.01458 -0.04210 0.74747
D18 -2.84343 0.00098 0.02859 0.09040 0.11897 -2.72446
D19 0.26957 0.00080 0.02775 0.08007 0.10785 0.37743
D20 1.23336 0.00045 0.03035 0.09763 0.12798 1.36135
D21 -1.93682 0.00027 0.02952 0.08731 0.11686 -1.81995
D22 -0.82827 0.00072 0.03144 0.09948 0.13088 -0.69739
D23 2.28473 0.00054 0.03061 0.08916 0.11976 2.40450
D24 3.04412 -0.00014 -0.03077 -0.10661 -0.13733 2.90679
D25 0.94736 -0.00047 -0.02767 -0.10719 -0.13486 0.81250
D26 -1.14505 -0.00053 -0.02836 -0.10989 -0.13831 -1.28336
D27 0.01976 -0.00073 0.01060 -0.02801 -0.01741 0.00236
D28 2.10695 -0.00060 0.01055 -0.02650 -0.01596 2.09099
D29 -2.06510 -0.00063 0.01047 -0.02692 -0.01645 -2.08155
D30 3.13086 0.00064 -0.00896 0.03526 0.02631 -3.12602
D31 -1.06514 0.00076 -0.00901 0.03677 0.02776 -1.03738
D32 1.04600 0.00074 -0.00908 0.03635 0.02727 1.07326
D33 -3.10068 -0.00074 0.01128 -0.03320 -0.02194 -3.12261
D34 0.07021 -0.00055 0.01219 -0.02246 -0.01024 0.05998
D35 0.01104 0.00057 -0.00794 0.02883 0.02085 0.03189
D36 -3.10126 0.00077 -0.00703 0.03956 0.03255 -3.06871
RMS Force 0.001859 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.173563 -0.951946 1.079096
2 6 0 -4.532520 -0.319116 0.817890
3 6 0 -5.601092 -1.427432 0.850785
4 8 0 -2.921198 -1.917925 1.800492
5 8 0 -2.108619 -0.354012 0.461475
6 16 0 -5.689210 -2.250184 -0.713111
7 6 0 -5.549870 1.514411 -0.445672
8 6 0 -5.569395 2.334622 -1.708573
9 8 0 -6.342648 1.715602 0.494170
10 7 0 -4.590920 0.514517 -0.349145
11 1 0 -4.726057 0.354348 1.725910
12 1 0 -5.333106 -2.160468 1.654746
13 1 0 -6.584461 -0.957717 1.108958
14 1 0 -1.290307 -0.815575 0.705487
15 1 0 -6.405578 -3.295507 -0.348396
16 1 0 -6.379562 3.100661 -1.626074
17 1 0 -4.592257 2.854109 -1.857090
18 1 0 -5.775525 1.683260 -2.592176
19 1 0 -3.912310 0.378052 -1.058472
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.521666 0.000000
3 C 2.484171 1.539900 0.000000
4 O 1.231752 2.473470 2.885196 0.000000
5 O 1.368608 2.450213 3.674392 2.213385 0.000000
6 S 3.350509 2.722300 1.769310 3.753730 4.218501
7 C 3.748956 2.448145 3.215255 4.871971 4.019468
8 C 4.930785 3.807945 4.550205 6.116423 4.890278
9 O 4.183426 2.742523 3.248960 5.159003 4.712894
10 N 2.489837 1.435384 2.496287 3.650436 2.751956
11 H 2.129556 1.146956 2.169393 2.902809 2.991914
12 H 2.540772 2.175280 1.120496 2.428451 3.883877
13 H 3.411033 2.168638 1.119955 3.849638 4.562549
14 H 1.924795 3.281928 4.356414 2.252557 0.970679
15 H 4.239804 3.705061 2.361132 4.319301 5.269928
16 H 5.832667 4.591231 5.219624 6.991984 5.876528
17 H 5.011980 4.150716 5.165456 6.240404 4.672926
18 H 5.214668 4.145253 4.643363 6.356984 5.188589
19 H 2.623707 2.095576 3.123622 3.798353 2.469708
6 7 8 9 10
6 S 0.000000
7 C 3.776654 0.000000
8 C 4.693159 1.506003 0.000000
9 O 4.196661 1.245904 2.415198 0.000000
10 N 2.997046 1.388773 2.473507 2.285243 0.000000
11 H 3.695953 2.596186 4.053193 2.446132 2.085610
12 H 2.396165 4.238335 5.619037 4.170136 3.423736
13 H 2.406632 3.098172 4.450655 2.753738 2.875368
14 H 4.839512 4.989778 5.836268 5.654880 3.711528
15 H 1.318674 4.886411 5.852148 5.081840 4.220104
16 H 5.471895 2.144278 1.118031 2.532822 3.393808
17 H 5.344699 2.168851 1.116568 3.144597 2.783449
18 H 4.360083 2.164927 1.116923 3.138185 2.792926
19 H 3.191280 2.085291 2.645133 3.179037 0.991100
11 12 13 14 15
11 H 0.000000
12 H 2.588025 0.000000
13 H 2.357076 1.819446 0.000000
14 H 3.770194 4.365095 5.311408 0.000000
15 H 4.521613 2.539900 2.760642 5.781586 0.000000
16 H 4.638115 6.287952 4.898247 6.831809 6.522585
17 H 4.370880 6.166672 5.224590 5.562037 6.586507
18 H 4.638238 5.745114 4.618174 6.102126 5.497240
19 H 2.900952 3.977977 3.690856 3.378047 4.496179
16 17 18 19
16 H 0.000000
17 H 1.818961 0.000000
18 H 1.818582 1.819715 0.000000
19 H 3.717810 2.689048 2.743609 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.612922 -1.043109 0.116652
2 6 0 -0.351445 -0.315933 0.558642
3 6 0 -0.706558 1.158497 0.825555
4 8 0 -2.769996 -0.828309 0.480320
5 8 0 -1.429211 -2.074477 -0.764040
6 16 0 -0.702731 2.080241 -0.684687
7 6 0 2.067857 -0.334631 0.184420
8 6 0 3.205895 -0.515578 -0.785205
9 8 0 2.250907 -0.063901 1.386699
10 7 0 0.779136 -0.497289 -0.306936
11 1 0 -0.080735 -0.779901 1.572032
12 1 0 -1.721108 1.203162 1.299059
13 1 0 0.042878 1.573797 1.546783
14 1 0 -2.285209 -2.484479 -0.967469
15 1 0 -1.309323 3.169444 -0.255051
16 1 0 4.169829 -0.369302 -0.238003
17 1 0 3.190271 -1.541653 -1.225261
18 1 0 3.138930 0.236575 -1.608186
19 1 0 0.613654 -0.772463 -1.244578
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.5001D-08 -V/T = 0.9945
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.005535769 0.004165511 -0.007841180
2 6 -0.001234297 -0.002292648 0.006508571
3 6 0.002838946 0.001087217 0.002585922
4 8 0.000131362 0.000005861 0.002217599
5 8 -0.005727064 -0.002459819 0.003160513
6 16 -0.000584833 0.000218165 -0.002363077
7 6 0.005016307 -0.000741351 -0.000908523
8 6 -0.000384285 0.000000031 -0.000539754
9 8 -0.001718669 0.000248368 0.000416128
10 7 -0.002768066 0.004336849 -0.000289121
11 1 -0.000248911 -0.003000192 -0.001642754
12 1 -0.000783906 0.001523299 -0.000209622
13 1 0.000728651 -0.000528902 -0.001570048
14 1 0.000466815 -0.000841834 0.000431141
15 1 -0.000275537 -0.001008500 0.000688683
16 1 0.000206556 -0.000263273 0.000187302
17 1 0.000125566 -0.000137202 0.000146511
18 1 0.000053358 -0.000129050 -0.000019326
19 1 -0.001377763 -0.000182530 -0.000958966
-------------------------------------------------------------------
Berny optimization.
DE= -1.40D-03 DEPred=-1.47D-03 R= 9.48D-01
Trust test= 9.48D-01 RLast= 6.92D-01 DXMaxT set to 2.08D+00
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00115 0.00275 0.00557 0.00647 0.00923
Eigenvalues --- 0.01151 0.01478 0.02104 0.02510 0.03525
Eigenvalues --- 0.04294 0.05097 0.05784 0.06027 0.06626
Eigenvalues --- 0.07263 0.07508 0.11036 0.13729 0.15921
Eigenvalues --- 0.15995 0.16009 0.16050 0.16109 0.16207
Eigenvalues --- 0.17590 0.19367 0.21701 0.22618 0.23276
Eigenvalues --- 0.24527 0.25006 0.25232 0.25621 0.25980
Eigenvalues --- 0.31034 0.31446 0.31716 0.32284 0.32284
Eigenvalues --- 0.32287 0.32295 0.32330 0.35410 0.45391
Eigenvalues --- 0.50534 0.52969 0.56051 0.66547 1.00421
R1 2.87553 -0.00035 0.00128 -0.00250 -0.00122 2.87431
R2 2.32767 0.00132 0.00421 0.00158 0.00579 2.33347
R3 2.58629 -0.00716 0.00111 -0.01368 -0.01257 2.57373
R4 2.90999 -0.00228 0.00433 -0.00391 0.00041 2.91040
R5 2.71248 0.00345 -0.00616 0.01076 0.00460 2.71708
R6 2.16743 -0.00302 0.00122 -0.00897 -0.00775 2.15968
R7 3.34351 0.00189 -0.00271 0.00630 0.00358 3.34709
R8 2.11743 -0.00133 0.00129 -0.00352 -0.00223 2.11520
R9 2.11641 -0.00122 -0.00277 -0.00496 -0.00773 2.10867
R10 1.83432 0.00090 -0.00054 0.00132 0.00078 1.83510
R11 2.49193 0.00114 -0.00191 0.00360 0.00169 2.49363
R12 2.84593 -0.00010 -0.00111 -0.00135 -0.00245 2.84348
R13 2.35442 0.00145 0.00320 0.00048 0.00369 2.35811
R14 2.62440 -0.00296 0.00314 -0.00463 -0.00150 2.62290
R15 2.11277 -0.00032 0.00002 -0.00100 -0.00099 2.11178
R16 2.11001 0.00003 0.00031 0.00008 0.00038 2.11039
R17 2.11068 0.00008 0.00029 0.00024 0.00054 2.11122
R18 1.87291 -0.00023 -0.00139 -0.00007 -0.00146 1.87145
A1 2.22642 -0.00132 -0.00748 -0.01501 -0.02298 2.20344
A2 2.02168 0.00173 0.00944 0.01616 0.02510 2.04678
A3 2.03476 -0.00043 -0.00004 -0.00268 -0.00322 2.03154
A4 1.89308 0.00038 -0.00453 -0.00568 -0.01021 1.88288
A5 2.00142 -0.00106 0.00498 -0.00081 0.00413 2.00555
A6 1.83278 0.00025 0.00353 0.00168 0.00517 1.83794
A7 1.99011 0.00060 -0.00259 0.00349 0.00091 1.99103
A8 1.86357 -0.00064 0.00138 -0.00510 -0.00371 1.85985
A9 1.87108 0.00045 -0.00232 0.00623 0.00388 1.87496
A10 1.92876 0.00163 -0.00589 0.00345 -0.00245 1.92631
A11 1.89676 -0.00069 0.00163 0.00004 0.00167 1.89843
A12 1.88847 0.00000 -0.00125 -0.00043 -0.00167 1.88680
A13 1.91973 0.00015 0.00087 0.00683 0.00769 1.92742
A14 1.93377 -0.00129 0.00752 -0.00661 0.00090 1.93467
A15 1.89545 0.00018 -0.00296 -0.00341 -0.00638 1.88907
A16 1.91218 -0.00098 -0.00111 -0.00817 -0.00929 1.90289
A17 1.72259 -0.00075 0.00346 -0.00283 0.00063 1.72322
A18 2.13694 -0.00021 0.00268 -0.00027 0.00228 2.13922
A19 2.04807 -0.00122 -0.00279 -0.00428 -0.00720 2.04087
A20 2.09810 0.00143 0.00026 0.00475 0.00488 2.10298
A21 1.89724 -0.00023 0.00002 -0.00062 -0.00060 1.89664
A22 1.93220 -0.00029 0.00085 -0.00170 -0.00085 1.93134
A23 1.92643 -0.00003 -0.00079 -0.00090 -0.00169 1.92474
A24 1.90201 0.00024 0.00014 0.00136 0.00149 1.90350
A25 1.90098 0.00020 0.00000 0.00162 0.00163 1.90261
A26 1.90456 0.00012 -0.00022 0.00032 0.00010 1.90467
A27 2.09758 0.00388 -0.00381 0.01667 0.01286 2.11043
A28 2.06470 -0.00105 -0.00117 -0.00291 -0.00409 2.06061
A29 2.12020 -0.00282 0.00481 -0.01359 -0.00879 2.11142
D1 -0.58249 -0.00066 -0.09112 -0.15591 -0.24702 -0.82950
D2 -2.82938 -0.00096 -0.08771 -0.15513 -0.24281 -3.07219
D3 1.40481 -0.00111 -0.08981 -0.16344 -0.25327 1.15153
D4 2.58758 0.00027 -0.12731 -0.08858 -0.21590 2.37168
D5 0.34068 -0.00003 -0.12391 -0.08780 -0.21169 0.12899
D6 -1.70831 -0.00017 -0.12600 -0.09611 -0.22216 -1.93047
D7 3.11887 -0.00032 0.01649 -0.02490 -0.00841 3.11046
D8 0.00251 0.00053 -0.01504 0.03503 0.02000 0.02251
D9 -1.44875 0.00014 -0.01252 0.03384 0.02133 -1.42743
D10 0.65929 0.00089 -0.01405 0.04442 0.03037 0.68966
D11 2.71438 0.00072 -0.01736 0.04015 0.02278 2.73716
D12 0.80448 -0.00049 -0.01170 0.03071 0.01903 0.82351
D13 2.91252 0.00026 -0.01323 0.04128 0.02807 2.94059
D14 -1.31557 0.00009 -0.01654 0.03701 0.02048 -1.29509
D15 2.86752 -0.00001 -0.01516 0.03705 0.02189 2.88940
D16 -1.30763 0.00074 -0.01669 0.04763 0.03093 -1.27670
D17 0.74747 0.00057 -0.02001 0.04336 0.02334 0.77080
D18 -2.72446 0.00053 0.05654 0.08478 0.14130 -2.58316
D19 0.37743 0.00066 0.05126 0.08930 0.14055 0.51798
D20 1.36135 0.00039 0.06082 0.09041 0.15124 1.51259
D21 -1.81995 0.00052 0.05554 0.09493 0.15049 -1.66946
D22 -0.69739 0.00053 0.06220 0.09053 0.15272 -0.54467
D23 2.40450 0.00066 0.05692 0.09505 0.15197 2.55647
D24 2.90679 -0.00033 -0.06526 -0.10928 -0.17452 2.73227
D25 0.81250 -0.00061 -0.06409 -0.11591 -0.17999 0.63251
D26 -1.28336 -0.00010 -0.06573 -0.11187 -0.17762 -1.46098
D27 0.00236 0.00030 -0.00827 0.01270 0.00441 0.00677
D28 2.09099 0.00027 -0.00758 0.01295 0.00535 2.09634
D29 -2.08155 0.00020 -0.00782 0.01163 0.00380 -2.07775
D30 -3.12602 -0.00019 0.01250 -0.00524 0.00728 -3.11874
D31 -1.03738 -0.00022 0.01319 -0.00499 0.00822 -1.02916
D32 1.07326 -0.00028 0.01296 -0.00630 0.00667 1.07993
D33 -3.12261 0.00015 -0.01043 0.00569 -0.00473 -3.12734
D34 0.05998 -0.00003 -0.00487 0.00075 -0.00408 0.05589
D35 0.03189 -0.00031 0.00991 -0.01178 -0.00190 0.02999
D36 -3.06871 -0.00049 0.01547 -0.01673 -0.00126 -3.06997
RMS Force 0.001342 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.215986 -0.912668 1.094530
2 6 0 -4.587758 -0.319566 0.811734
3 6 0 -5.612751 -1.468925 0.829831
4 8 0 -2.935642 -1.705574 1.998678
5 8 0 -2.179447 -0.484066 0.321990
6 16 0 -5.617481 -2.315312 -0.726053
7 6 0 -5.528505 1.591188 -0.416542
8 6 0 -5.542758 2.388420 -1.692613
9 8 0 -6.244193 1.880071 0.564010
10 7 0 -4.658570 0.511156 -0.359678
11 1 0 -4.822833 0.340810 1.714375
12 1 0 -5.348306 -2.174381 1.657640
13 1 0 -6.617025 -1.034546 1.048680
14 1 0 -1.362227 -0.914841 0.621327
15 1 0 -6.100178 -3.474991 -0.321808
16 1 0 -6.267827 3.231251 -1.579769
17 1 0 -4.529396 2.805424 -1.907978
18 1 0 -5.863106 1.744781 -2.547750
19 1 0 -4.044210 0.311469 -1.110301
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.521021 0.000000
3 C 2.474666 1.540118 0.000000
4 O 1.234819 2.461574 2.930720 0.000000
5 O 1.361958 2.463103 3.607690 2.207985 0.000000
6 S 3.324021 2.721786 1.771205 3.871460 4.033849
7 C 3.728321 2.458586 3.305274 4.839924 4.008529
8 C 4.907057 3.810113 4.609418 6.097825 4.860212
9 O 4.153418 2.764696 3.418356 5.085433 4.708490
10 N 2.494603 1.437817 2.499223 3.666636 2.757026
11 H 2.130111 1.142855 2.163685 2.798215 3.099459
12 H 2.540827 2.175852 1.119316 2.481337 3.831814
13 H 3.403532 2.164547 1.115862 3.860746 4.530255
14 H 1.913203 3.285522 4.291554 2.235618 0.971091
15 H 4.109754 3.678184 2.363928 4.304623 4.973152
16 H 5.799799 4.598936 5.322307 6.948452 5.842527
17 H 4.956239 4.143163 5.190310 6.176659 4.616900
18 H 5.228335 4.144174 4.668902 6.414438 5.174217
19 H 2.654382 2.094723 3.065002 3.868221 2.482272
6 7 8 9 10
6 S 0.000000
7 C 3.919753 0.000000
8 C 4.802595 1.504706 0.000000
9 O 4.433765 1.247856 2.417184 0.000000
10 N 3.007102 1.387981 2.466298 2.289395 0.000000
11 H 3.693527 2.569479 4.039624 2.390172 2.087509
12 H 2.402979 4.302815 5.664023 4.293859 3.428909
13 H 2.406061 3.197848 4.515023 2.978070 2.864998
14 H 4.678027 4.971441 5.808845 5.625691 3.723132
15 H 1.319570 5.099211 6.047264 5.429742 4.238989
16 H 5.649438 2.142312 1.117508 2.534174 3.387809
17 H 5.366825 2.167249 1.116770 3.147623 2.770846
18 H 4.456823 2.162776 1.117208 3.137927 2.785749
19 H 3.085905 2.078970 2.626492 3.178641 0.990328
11 12 13 14 15
11 H 0.000000
12 H 2.570122 0.000000
13 H 2.356667 1.810996 0.000000
14 H 3.840209 4.306879 5.273506 0.000000
15 H 4.509766 2.484977 2.846250 5.467362 0.000000
16 H 4.614546 6.367668 5.022719 6.789684 6.825265
17 H 4.391112 6.179216 5.276873 5.501701 6.665351
18 H 4.606410 5.771496 4.607316 6.113473 5.679528
19 H 2.930172 3.942285 3.618333 3.419854 4.380183
16 17 18 19
16 H 0.000000
17 H 1.819668 0.000000
18 H 1.819444 1.820179 0.000000
19 H 3.700000 2.662989 2.725625 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.501496 -1.131457 0.082916
2 6 0 -0.307471 -0.312960 0.549682
3 6 0 -0.805444 1.108290 0.872231
4 8 0 -2.604999 -1.192539 0.633669
5 8 0 -1.325032 -1.925745 -1.009282
6 16 0 -0.930814 2.068943 -0.610535
7 6 0 2.122219 -0.259623 0.177649
8 6 0 3.247560 -0.289426 -0.820780
9 8 0 2.317242 -0.175339 1.407285
10 7 0 0.832128 -0.350533 -0.326229
11 1 0 0.008978 -0.780600 1.543306
12 1 0 -1.802377 1.035019 1.375841
13 1 0 -0.086347 1.573726 1.587365
14 1 0 -2.147580 -2.411562 -1.183674
15 1 0 -1.816887 2.956401 -0.199975
16 1 0 4.217378 -0.232205 -0.268510
17 1 0 3.221692 -1.234321 -1.415490
18 1 0 3.172241 0.582448 -1.515268
19 1 0 0.671142 -0.478221 -1.295005
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4901D-08 -V/T = 0.9945
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002719891 0.002557932 0.000807244
2 6 -0.001776989 -0.001388703 0.000392600
3 6 0.004079669 0.000830809 0.000711473
4 8 -0.001018249 -0.000160957 -0.000812064
5 8 -0.002748366 -0.000497393 0.000050129
6 16 -0.001024493 0.000214669 -0.000782669
7 6 0.003051533 -0.000698068 0.003260234
8 6 -0.000888038 0.000524765 -0.001155801
9 8 0.000688776 -0.000945170 -0.002904207
10 7 -0.002265483 0.001651006 0.003722391
11 1 0.000133550 -0.001091249 -0.000177425
12 1 -0.000209100 0.001020711 -0.000065267
13 1 -0.001763371 -0.000097598 -0.001529336
14 1 0.001656640 -0.000393760 -0.000262108
15 1 -0.000113513 -0.000848261 0.000315385
16 1 0.000023265 0.000050114 -0.000025067
17 1 -0.000020638 0.000010158 0.000011832
18 1 0.000022732 0.000159177 -0.000118435
19 1 -0.000547817 -0.000898180 -0.001438909
-------------------------------------------------------------------
Berny optimization.
Mixed Optimization -- En-DIIS/RFO-DIIS
DE= -1.24D-03 DEPred=-1.14D-03 R= 1.08D+00
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00095 0.00268 0.00508 0.00647 0.00893
Eigenvalues --- 0.01442 0.01525 0.02102 0.02505 0.03638
Eigenvalues --- 0.04243 0.05034 0.05798 0.06052 0.06618
Eigenvalues --- 0.07280 0.07514 0.10984 0.13481 0.15648
Eigenvalues --- 0.15996 0.16000 0.16044 0.16065 0.16415
Eigenvalues --- 0.17143 0.19034 0.21148 0.22126 0.23237
Eigenvalues --- 0.24753 0.25055 0.25396 0.25856 0.25952
Eigenvalues --- 0.30907 0.31368 0.31835 0.32271 0.32284
Eigenvalues --- 0.32284 0.32289 0.32796 0.35881 0.45664
Eigenvalues --- 0.50071 0.52851 0.57775 0.65550 1.00824
R1 2.87431 -0.00008 -0.00066 0.00121 0.00054 2.87486
R2 2.33347 -0.00072 0.00316 0.00172 0.00488 2.33835
R3 2.57373 -0.00099 -0.00686 -0.00402 -0.01088 2.56285
R4 2.91040 -0.00150 0.00023 -0.00397 -0.00374 2.90666
R5 2.71708 -0.00119 0.00251 -0.00289 -0.00038 2.71670
R6 2.15968 -0.00080 -0.00423 -0.00418 -0.00841 2.15127
R7 3.34709 0.00072 0.00195 0.00389 0.00584 3.35294
R8 2.11520 -0.00074 -0.00122 -0.00316 -0.00438 2.11082
R9 2.10867 0.00125 -0.00422 0.00309 -0.00113 2.10755
R10 1.83510 0.00149 0.00042 0.00387 0.00429 1.83939
R11 2.49363 0.00088 0.00092 0.00426 0.00519 2.49881
R12 2.84348 0.00149 -0.00134 0.00590 0.00456 2.84805
R13 2.35811 -0.00290 0.00201 -0.00149 0.00052 2.35862
R14 2.62290 -0.00246 -0.00082 -0.00516 -0.00598 2.61692
R15 2.11178 0.00002 -0.00054 -0.00006 -0.00060 2.11119
R16 2.11039 -0.00002 0.00021 0.00014 0.00035 2.11074
R17 2.11122 -0.00001 0.00029 0.00024 0.00053 2.11175
R18 1.87145 0.00093 -0.00080 0.00188 0.00108 1.87253
A1 2.20344 -0.00038 -0.01254 -0.00541 -0.01900 2.18444
A2 2.04678 -0.00089 0.01370 0.00317 0.01580 2.06258
A3 2.03154 0.00132 -0.00176 0.00716 0.00434 2.03588
A4 1.88288 0.00098 -0.00557 0.00220 -0.00339 1.87949
A5 2.00555 -0.00138 0.00225 -0.01102 -0.00878 1.99677
A6 1.83794 0.00003 0.00282 0.00048 0.00330 1.84124
A7 1.99103 0.00016 0.00050 0.00176 0.00221 1.99324
A8 1.85985 -0.00025 -0.00202 0.00164 -0.00040 1.85946
A9 1.87496 0.00050 0.00212 0.00578 0.00789 1.88284
A10 1.92631 0.00217 -0.00133 0.01191 0.01055 1.93686
A11 1.89843 -0.00114 0.00091 -0.00431 -0.00346 1.89497
A12 1.88680 0.00063 -0.00091 0.00659 0.00571 1.89251
A13 1.92742 -0.00006 0.00420 0.00583 0.00999 1.93741
A14 1.93467 -0.00198 0.00049 -0.02040 -0.01990 1.91477
A15 1.88907 0.00037 -0.00348 0.00040 -0.00306 1.88601
A16 1.90289 0.00155 -0.00507 0.01191 0.00685 1.90974
A17 1.72322 -0.00001 0.00034 0.00101 0.00135 1.72457
A18 2.13922 -0.00094 0.00124 -0.00365 -0.00309 2.13613
A19 2.04087 0.00075 -0.00393 0.00159 -0.00303 2.03784
A20 2.10298 0.00019 0.00266 0.00306 0.00502 2.10800
A21 1.89664 0.00001 -0.00033 -0.00023 -0.00056 1.89608
A22 1.93134 -0.00007 -0.00047 -0.00075 -0.00121 1.93013
A23 1.92474 0.00032 -0.00092 0.00271 0.00178 1.92652
A24 1.90350 -0.00005 0.00081 -0.00080 0.00002 1.90352
A25 1.90261 -0.00011 0.00089 -0.00026 0.00063 1.90324
A26 1.90467 -0.00010 0.00006 -0.00070 -0.00065 1.90402
A27 2.11043 0.00222 0.00701 0.01653 0.02350 2.13393
A28 2.06061 -0.00086 -0.00223 -0.00618 -0.00845 2.05216
A29 2.11142 -0.00134 -0.00479 -0.00977 -0.01460 2.09682
D1 -0.82950 0.00036 -0.13476 -0.01742 -0.15229 -0.98180
D2 -3.07219 0.00037 -0.13247 -0.01305 -0.14565 3.06534
D3 1.15153 0.00051 -0.13818 -0.01437 -0.15269 0.99885
D4 2.37168 -0.00071 -0.11779 -0.12073 -0.23836 2.13331
D5 0.12899 -0.00069 -0.11549 -0.11635 -0.23173 -0.10273
D6 -1.93047 -0.00055 -0.12120 -0.11767 -0.23876 -2.16923
D7 3.11046 0.00062 -0.00459 0.05540 0.05121 -3.12152
D8 0.02251 -0.00029 0.01091 -0.03717 -0.02666 -0.00415
D9 -1.42743 0.00032 0.01163 0.05254 0.06418 -1.36325
D10 0.68966 0.00087 0.01657 0.06440 0.08098 0.77064
D11 2.73716 0.00103 0.01243 0.06616 0.07859 2.81575
D12 0.82351 -0.00058 0.01038 0.04093 0.05132 0.87483
D13 2.94059 -0.00003 0.01532 0.05280 0.06812 3.00871
D14 -1.29509 0.00013 0.01117 0.05456 0.06573 -1.22936
D15 2.88940 -0.00004 0.01194 0.05020 0.06214 2.95154
D16 -1.27670 0.00051 0.01687 0.06207 0.07893 -1.19776
D17 0.77080 0.00067 0.01273 0.06383 0.07655 0.84735
D18 -2.58316 0.00064 0.07709 0.07986 0.15694 -2.42622
D19 0.51798 0.00086 0.07668 0.09589 0.17259 0.69056
D20 1.51259 0.00032 0.08251 0.08488 0.16739 1.67997
D21 -1.66946 0.00053 0.08210 0.10090 0.18303 -1.48643
D22 -0.54467 0.00020 0.08332 0.07792 0.16121 -0.38346
D23 2.55647 0.00042 0.08291 0.09395 0.17686 2.73332
D24 2.73227 -0.00051 -0.09521 -0.06244 -0.15757 2.57471
D25 0.63251 -0.00046 -0.09820 -0.06856 -0.16681 0.46570
D26 -1.46098 0.00041 -0.09690 -0.05962 -0.15654 -1.61753
D27 0.00677 0.00041 0.00241 0.03795 0.04028 0.04705
D28 2.09634 0.00031 0.00292 0.03637 0.03922 2.13556
D29 -2.07775 0.00034 0.00207 0.03679 0.03879 -2.03896
D30 -3.11874 -0.00029 0.00397 -0.03247 -0.02843 3.13601
D31 -1.02916 -0.00039 0.00448 -0.03405 -0.02949 -1.05866
D32 1.07993 -0.00035 0.00364 -0.03363 -0.02992 1.05001
D33 -3.12734 0.00023 -0.00258 0.03012 0.02762 -3.09972
D34 0.05589 -0.00001 -0.00223 0.01352 0.01141 0.06730
D35 0.02999 -0.00045 -0.00104 -0.03869 -0.03984 -0.00985
D36 -3.06997 -0.00068 -0.00069 -0.05529 -0.05605 -3.12602
RMS Force 0.000891 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.257034 -0.858098 1.113594
2 6 0 -4.647312 -0.314720 0.819911
3 6 0 -5.620978 -1.505364 0.805559
4 8 0 -2.950356 -1.532869 2.104449
5 8 0 -2.271824 -0.616858 0.213348
6 16 0 -5.504498 -2.402664 -0.720684
7 6 0 -5.479228 1.683307 -0.374177
8 6 0 -5.515170 2.437990 -1.678238
9 8 0 -6.138159 2.040950 0.623685
10 7 0 -4.723609 0.523156 -0.345801
11 1 0 -4.923535 0.318912 1.724443
12 1 0 -5.389133 -2.165092 1.676591
13 1 0 -6.657659 -1.114707 0.933999
14 1 0 -1.446605 -1.034245 0.517053
15 1 0 -5.769382 -3.614888 -0.263668
16 1 0 -6.162577 3.339575 -1.551253
17 1 0 -4.488095 2.764739 -1.971389
18 1 0 -5.939447 1.795495 -2.488158
19 1 0 -4.193601 0.255080 -1.138964
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.521309 0.000000
3 C 2.470237 1.538137 0.000000
4 O 1.237400 2.452260 2.969864 0.000000
5 O 1.356201 2.470253 3.515251 2.208109 0.000000
6 S 3.286541 2.732711 1.774297 3.906604 3.809422
7 C 3.689221 2.471851 3.402865 4.783573 3.990412
8 C 4.874187 3.817243 4.661597 6.054313 4.840401
9 O 4.116476 2.794693 3.588439 5.012676 4.709657
10 N 2.487677 1.437617 2.499159 3.657237 2.761074
11 H 2.129721 1.138405 2.158416 2.732568 3.192279
12 H 2.563404 2.169809 1.117000 2.555464 3.775675
13 H 3.415019 2.166677 1.115266 3.910103 4.472443
14 H 1.914300 3.294536 4.210770 2.242704 0.973363
15 H 3.976008 3.650246 2.369676 4.229621 4.631268
16 H 5.758824 4.612193 5.414917 6.886452 5.822812
17 H 4.915037 4.159301 5.218108 6.119357 4.595665
18 H 5.216274 4.131095 4.673935 6.411295 5.154516
19 H 2.681482 2.089909 2.986259 3.906680 2.506442
6 7 8 9 10
6 S 0.000000
7 C 4.100715 0.000000
8 C 4.934466 1.507121 0.000000
9 O 4.685569 1.248130 2.417563 0.000000
10 N 3.051352 1.384816 2.463442 2.290099 0.000000
11 H 3.704476 2.564094 4.052008 2.377476 2.089879
12 H 2.411778 4.361644 5.697291 4.400049 3.429237
13 H 2.393029 3.305889 4.555295 3.213151 2.839195
14 H 4.457696 4.943828 5.781777 5.610604 3.729446
15 H 1.322314 5.307285 6.221171 5.736889 4.268934
16 H 5.839197 2.143758 1.117192 2.533255 3.384666
17 H 5.412892 2.168624 1.116954 3.159272 2.778975
18 H 4.575771 2.166403 1.117488 3.127827 2.772509
19 H 2.992827 2.068228 2.608152 3.174519 0.990899
11 12 13 14 15
11 H 0.000000
12 H 2.527716 0.000000
13 H 2.384796 1.806630 0.000000
14 H 3.921463 4.262261 5.228327 0.000000
15 H 4.488077 2.451756 2.911074 5.094669 0.000000
16 H 4.624913 6.427950 5.124667 6.756374 7.083575
17 H 4.453185 6.198618 5.310216 5.465830 6.727381
18 H 4.578033 5.773580 4.549314 6.101176 5.852309
19 H 2.955669 3.900497 3.499296 3.456984 4.269179
16 17 18 19
16 H 0.000000
17 H 1.819571 0.000000
18 H 1.819825 1.820139 0.000000
19 H 3.682520 2.660460 2.690944 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.353917 -1.231018 0.045901
2 6 0 -0.250630 -0.319007 0.561047
3 6 0 -0.895346 1.023794 0.944568
4 8 0 -2.376926 -1.535628 0.671861
5 8 0 -1.235286 -1.734671 -1.207710
6 16 0 -1.218374 2.007674 -0.496184
7 6 0 2.183475 -0.188818 0.150892
8 6 0 3.272225 -0.002401 -0.874430
9 8 0 2.423139 -0.272766 1.372916
10 7 0 0.880557 -0.199935 -0.318146
11 1 0 0.109006 -0.794534 1.530842
12 1 0 -1.837413 0.818009 1.508352
13 1 0 -0.198117 1.568589 1.623455
14 1 0 -2.014031 -2.281828 -1.411697
15 1 0 -2.309783 2.626378 -0.078396
16 1 0 4.259659 -0.008897 -0.351889
17 1 0 3.251045 -0.829617 -1.624664
18 1 0 3.145845 0.973931 -1.403187
19 1 0 0.701608 -0.146051 -1.291262
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4824D-08 -V/T = 0.9945
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000437090 -0.007557825 0.004905725
2 6 -0.000708561 0.002856323 -0.002468079
3 6 0.002941850 0.000319160 -0.001206958
4 8 -0.000222448 0.003119620 -0.002160684
5 8 0.001769163 0.002300519 -0.001951224
6 16 -0.001077541 0.000031895 0.000677824
7 6 -0.006016936 -0.002839556 0.001294562
8 6 0.001510503 0.001613352 0.000447854
9 8 0.003520520 0.000320567 -0.002257231
10 7 0.000584028 -0.000349259 0.003422453
11 1 -0.000557544 0.000947901 0.000996715
12 1 0.000391924 -0.000101373 0.000350411
13 1 -0.001952970 0.000418846 -0.001033811
14 1 -0.000125426 0.000104487 0.000010602
15 1 0.000192291 -0.000171512 -0.000094230
16 1 -0.000076568 0.000103477 0.000002193
17 1 -0.000184121 0.000073068 -0.000152992
18 1 0.000042216 0.000105464 0.000391363
19 1 0.000406710 -0.001295153 -0.001174493
-------------------------------------------------------------------
Berny optimization.
DE= -6.56D-04 DEPred=-9.64D-04 R= 6.80D-01
ITU= 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00096 0.00272 0.00448 0.00647 0.00839
Eigenvalues --- 0.01466 0.02076 0.02493 0.02952 0.03638
Eigenvalues --- 0.04278 0.04950 0.05776 0.06009 0.06623
Eigenvalues --- 0.07280 0.07521 0.10996 0.13139 0.15827
Eigenvalues --- 0.15997 0.16003 0.16057 0.16114 0.16407
Eigenvalues --- 0.17177 0.18883 0.20940 0.22357 0.23145
Eigenvalues --- 0.24669 0.25005 0.25342 0.25778 0.25940
Eigenvalues --- 0.30803 0.31586 0.31831 0.32276 0.32284
Eigenvalues --- 0.32288 0.32301 0.32583 0.35935 0.45623
Eigenvalues --- 0.50473 0.52854 0.58064 0.65780 1.00652
R1 2.87486 0.00178 -0.00007 0.00446 0.00439 2.87925
R2 2.33835 -0.00349 -0.00062 -0.00079 -0.00141 2.33693
R3 2.56285 0.00291 0.00139 -0.00033 0.00106 2.56390
R4 2.90666 -0.00069 0.00048 -0.00483 -0.00435 2.90230
R5 2.71670 -0.00291 0.00005 -0.00925 -0.00920 2.70750
R6 2.15127 0.00145 0.00107 -0.00033 0.00074 2.15201
R7 3.35294 -0.00049 -0.00074 0.00140 0.00066 3.35360
R8 2.11082 0.00041 0.00056 -0.00131 -0.00075 2.11007
R9 2.10755 0.00184 0.00014 0.00529 0.00543 2.11298
R10 1.83939 -0.00015 -0.00055 0.00246 0.00191 1.84130
R11 2.49881 0.00009 -0.00066 0.00331 0.00265 2.50146
R12 2.84805 0.00032 -0.00058 0.00444 0.00386 2.85190
R13 2.35862 -0.00357 -0.00007 -0.00369 -0.00376 2.35487
R14 2.61692 0.00014 0.00076 -0.00369 -0.00293 2.61399
R15 2.11119 0.00013 0.00008 0.00013 0.00021 2.11139
R16 2.11074 -0.00011 -0.00004 -0.00016 -0.00020 2.11053
R17 2.11175 -0.00036 -0.00007 -0.00063 -0.00069 2.11105
R18 1.87253 0.00151 -0.00014 0.00376 0.00362 1.87615
A1 2.18444 0.00157 0.00242 -0.00435 -0.00220 2.18224
A2 2.06258 -0.00235 -0.00201 -0.00141 -0.00369 2.05889
A3 2.03588 0.00081 -0.00055 0.00669 0.00586 2.04174
A4 1.87949 0.00032 0.00043 0.00067 0.00108 1.88056
A5 1.99677 0.00017 0.00112 -0.00676 -0.00565 1.99111
A6 1.84124 -0.00008 -0.00042 0.00377 0.00335 1.84459
A7 1.99324 -0.00066 -0.00028 -0.00396 -0.00424 1.98900
A8 1.85946 0.00029 0.00005 0.00390 0.00395 1.86341
A9 1.88284 0.00001 -0.00101 0.00378 0.00278 1.88562
A10 1.93686 0.00170 -0.00134 0.01205 0.01071 1.94757
A11 1.89497 -0.00083 0.00044 -0.00495 -0.00452 1.89045
A12 1.89251 0.00019 -0.00073 0.00566 0.00496 1.89746
A13 1.93741 -0.00026 -0.00127 0.00499 0.00371 1.94112
A14 1.91477 -0.00132 0.00254 -0.02080 -0.01827 1.89650
A15 1.88601 0.00051 0.00039 0.00305 0.00344 1.88944
A16 1.90974 -0.00006 -0.00087 0.00654 0.00567 1.91541
A17 1.72457 0.00042 -0.00017 0.00303 0.00286 1.72743
A18 2.13613 -0.00088 0.00039 -0.00427 -0.00435 2.13178
A19 2.03784 0.00142 0.00039 0.00543 0.00535 2.04319
A20 2.10800 -0.00045 -0.00064 0.00129 0.00018 2.10818
A21 1.89608 -0.00001 0.00007 -0.00025 -0.00018 1.89590
A22 1.93013 0.00042 0.00015 0.00142 0.00158 1.93171
A23 1.92652 -0.00034 -0.00023 -0.00001 -0.00023 1.92629
A24 1.90352 -0.00011 0.00000 -0.00056 -0.00056 1.90296
A25 1.90324 0.00004 -0.00008 -0.00036 -0.00044 1.90279
A26 1.90402 0.00000 0.00008 -0.00028 -0.00019 1.90383
A27 2.13393 -0.00108 -0.00300 0.00740 0.00440 2.13834
A28 2.05216 -0.00001 0.00108 -0.00516 -0.00408 2.04808
A29 2.09682 0.00109 0.00186 -0.00208 -0.00022 2.09660
D1 -0.98180 -0.00103 0.01941 -0.09409 -0.07464 -1.05643
D2 3.06534 -0.00054 0.01857 -0.08421 -0.06560 2.99974
D3 0.99885 -0.00060 0.01946 -0.08759 -0.06807 0.93077
D4 2.13331 0.00059 0.03038 -0.05040 -0.02007 2.11324
D5 -0.10273 0.00108 0.02954 -0.04053 -0.01104 -0.11377
D6 -2.16923 0.00102 0.03043 -0.04390 -0.01351 -2.18274
D7 -3.12152 -0.00080 -0.00653 -0.01477 -0.02144 3.14022
D8 -0.00415 0.00070 0.00340 0.02503 0.02858 0.02443
D9 -1.36325 -0.00006 -0.00818 0.05205 0.04388 -1.31937
D10 0.77064 0.00016 -0.01032 0.06269 0.05237 0.82300
D11 2.81575 0.00041 -0.01002 0.06671 0.05669 2.87244
D12 0.87483 -0.00007 -0.00654 0.04058 0.03404 0.90887
D13 3.00871 0.00015 -0.00868 0.05121 0.04253 3.05124
D14 -1.22936 0.00040 -0.00838 0.05523 0.04685 -1.18251
D15 2.95154 -0.00024 -0.00792 0.04559 0.03768 2.98921
D16 -1.19776 -0.00003 -0.01006 0.05623 0.04616 -1.15160
D17 0.84735 0.00023 -0.00976 0.06025 0.05048 0.89783
D18 -2.42622 0.00048 -0.02000 0.09957 0.07958 -2.34664
D19 0.69056 0.00038 -0.02200 0.10680 0.08481 0.77537
D20 1.67997 0.00045 -0.02133 0.10787 0.08653 1.76650
D21 -1.48643 0.00036 -0.02333 0.11510 0.09176 -1.39467
D22 -0.38346 0.00048 -0.02055 0.10280 0.08226 -0.30120
D23 2.73332 0.00039 -0.02254 0.11004 0.08749 2.82082
D24 2.57471 -0.00034 0.02008 -0.09971 -0.07959 2.49512
D25 0.46570 -0.00027 0.02126 -0.10496 -0.08370 0.38199
D26 -1.61753 0.00012 0.01995 -0.09851 -0.07859 -1.69612
D27 0.04705 -0.00103 -0.00513 -0.02260 -0.02769 0.01936
D28 2.13556 -0.00092 -0.00500 -0.02258 -0.02754 2.10803
D29 -2.03896 -0.00086 -0.00494 -0.02200 -0.02690 -2.06586
D30 3.13601 0.00089 0.00362 0.03030 0.03388 -3.11329
D31 -1.05866 0.00100 0.00376 0.03032 0.03403 -1.02462
D32 1.05001 0.00105 0.00381 0.03090 0.03467 1.08468
D33 -3.09972 -0.00112 -0.00352 -0.03612 -0.03970 -3.13942
D34 0.06730 -0.00100 -0.00145 -0.04349 -0.04502 0.02228
D35 -0.00985 0.00075 0.00508 0.01570 0.02085 0.01099
D36 -3.12602 0.00087 0.00714 0.00832 0.01553 -3.11049
RMS Force 0.001048 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.282560 -0.848908 1.098110
2 6 0 -4.685752 -0.329695 0.810133
3 6 0 -5.636933 -1.535421 0.793912
4 8 0 -2.946564 -1.456456 2.121487
5 8 0 -2.312918 -0.603987 0.181266
6 16 0 -5.470657 -2.478182 -0.700384
7 6 0 -5.469216 1.694058 -0.367807
8 6 0 -5.485671 2.465857 -1.664581
9 8 0 -6.042863 2.108696 0.657803
10 7 0 -4.775074 0.497625 -0.356199
11 1 0 -4.971675 0.302144 1.713397
12 1 0 -5.424115 -2.162349 1.693062
13 1 0 -6.688883 -1.163569 0.867160
14 1 0 -1.469119 -0.985219 0.484696
15 1 0 -5.629962 -3.692205 -0.197404
16 1 0 -6.055217 3.414289 -1.508199
17 1 0 -4.446234 2.714472 -1.988783
18 1 0 -5.985263 1.869043 -2.465943
19 1 0 -4.299524 0.189506 -1.171426
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.523634 0.000000
3 C 2.471216 1.535833 0.000000
4 O 1.236652 2.452349 3.001129 0.000000
5 O 1.356759 2.470031 3.505993 2.211938 0.000000
6 S 3.267550 2.741119 1.774646 3.921470 3.776404
7 C 3.660199 2.469198 3.436169 4.741951 3.942679
8 C 4.844980 3.818271 4.698649 6.013811 4.785129
9 O 4.069468 2.794764 3.669182 4.943658 4.636618
10 N 2.481081 1.432748 2.489746 3.647027 2.750387
11 H 2.134621 1.138797 2.159784 2.712984 3.199607
12 H 2.581734 2.164108 1.116602 2.611530 3.793886
13 H 3.428613 2.170514 1.118140 3.957786 4.464600
14 H 1.919226 3.298841 4.215331 2.254772 0.974374
15 H 3.908067 3.634987 2.373704 4.192428 4.547885
16 H 5.714484 4.611671 5.474880 6.823672 5.745053
17 H 4.856000 4.142253 5.217543 6.044830 4.502480
18 H 5.233960 4.154016 4.726348 6.429397 5.158460
19 H 2.695053 2.084542 2.937105 3.922112 2.531010
6 7 8 9 10
6 S 0.000000
7 C 4.185475 0.000000
8 C 5.037204 1.509161 0.000000
9 O 4.817836 1.246142 2.414849 0.000000
10 N 3.075342 1.383265 2.467944 2.287146 0.000000
11 H 3.715580 2.552721 4.044328 2.350608 2.088084
12 H 2.414644 4.372768 5.718204 4.438067 3.419969
13 H 2.381066 3.343466 4.585866 3.341989 2.814043
14 H 4.432343 4.889383 5.715069 5.524619 3.719579
15 H 1.323714 5.391355 6.332074 5.878122 4.279104
16 H 5.976244 2.145480 1.117301 2.529088 3.387152
17 H 5.447300 2.171475 1.116847 3.149700 2.772702
18 H 4.720210 2.167740 1.117121 3.133454 2.792197
19 H 2.951269 2.068251 2.613795 3.173106 0.992814
11 12 13 14 15
11 H 0.000000
12 H 2.505762 0.000000
13 H 2.411066 1.810888 0.000000
14 H 3.928729 4.299742 5.236796 0.000000
15 H 4.476531 2.440634 2.940852 5.010554 0.000000
16 H 4.608491 6.461057 5.196215 6.660300 7.238873
17 H 4.449894 6.188346 5.312729 5.354347 6.756905
18 H 4.577053 5.819307 4.560854 6.103166 6.016642
19 H 2.964233 3.873140 3.419894 3.483377 4.217399
16 17 18 19
16 H 0.000000
17 H 1.819212 0.000000
18 H 1.819328 1.819628 0.000000
19 H 3.687154 2.658017 2.708936 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.261849 -1.273895 0.018360
2 6 0 -0.225426 -0.299645 0.564366
3 6 0 -0.959205 0.988814 0.964647
4 8 0 -2.227138 -1.713540 0.654156
5 8 0 -1.105244 -1.723484 -1.252129
6 16 0 -1.402311 1.956023 -0.455752
7 6 0 2.199116 -0.089703 0.146684
8 6 0 3.281462 0.150986 -0.877115
9 8 0 2.457027 -0.293677 1.348661
10 7 0 0.892162 -0.086235 -0.306393
11 1 0 0.161980 -0.769528 1.526647
12 1 0 -1.861267 0.708377 1.559997
13 1 0 -0.284994 1.598052 1.616188
14 1 0 -1.829073 -2.336116 -1.476088
15 1 0 -2.576079 2.406084 -0.041106
16 1 0 4.274203 0.089202 -0.368186
17 1 0 3.238011 -0.618588 -1.685331
18 1 0 3.167924 1.165008 -1.331899
19 1 0 0.699385 0.051054 -1.270586
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.2970D-08 -V/T = 0.9945
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000685312 -0.001550366 0.007228194
2 6 0.000118920 -0.000646193 -0.001575936
3 6 0.000203386 -0.000648583 -0.000486069
4 8 0.000020476 0.000521450 -0.003154790
5 8 0.001876681 0.000068475 -0.001752655
6 16 -0.000644320 -0.000143243 0.000726053
7 6 0.000890017 0.002835941 -0.000277441
8 6 -0.000305355 -0.000761177 0.000354540
9 8 -0.000951701 0.000103330 0.000357025
10 7 -0.000291446 -0.000000549 -0.002808339
11 1 -0.000079690 0.000630951 0.001002491
12 1 0.000137614 -0.000348390 0.000278383
13 1 -0.000192030 0.000150848 -0.000264642
14 1 -0.001481187 0.000259846 0.000367767
15 1 0.000338830 0.000224503 -0.000178242
16 1 -0.000033715 -0.000020636 0.000130151
17 1 -0.000088357 -0.000122883 0.000213824
18 1 0.000079632 0.000059548 0.000165468
19 1 -0.000283067 -0.000612875 -0.000325779
-------------------------------------------------------------------
Berny optimization.
DE= -4.38D-04 DEPred=-5.06D-04 R= 8.64D-01
SS= 1.41D+00 RLast= 3.32D-01 DXNew= 3.7737D+00 9.9519D-01
ITU= 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00097 0.00272 0.00438 0.00647 0.00762
Eigenvalues --- 0.01473 0.02068 0.02506 0.03622 0.03869
Eigenvalues --- 0.04375 0.04897 0.05858 0.05976 0.06627
Eigenvalues --- 0.07271 0.07527 0.11100 0.13246 0.15686
Eigenvalues --- 0.15998 0.16001 0.16065 0.16117 0.16394
Eigenvalues --- 0.17443 0.18837 0.20850 0.21352 0.23027
Eigenvalues --- 0.24425 0.24987 0.25318 0.25937 0.25980
Eigenvalues --- 0.30645 0.31358 0.31869 0.32272 0.32280
Eigenvalues --- 0.32284 0.32290 0.32891 0.35694 0.45552
Eigenvalues --- 0.50336 0.52922 0.58972 0.66482 1.01655
R1 2.87925 0.00176 -0.00013 0.00570 0.00557 2.88482
R2 2.33693 -0.00286 0.00004 -0.00325 -0.00321 2.33372
R3 2.56390 0.00128 -0.00003 0.00258 0.00255 2.56645
R4 2.90230 0.00070 0.00013 -0.00128 -0.00116 2.90115
R5 2.70750 0.00270 0.00027 0.00060 0.00086 2.70837
R6 2.15201 0.00117 -0.00002 0.00461 0.00459 2.15660
R7 3.35360 -0.00053 -0.00002 -0.00372 -0.00373 3.34986
R8 2.11007 0.00045 0.00002 0.00132 0.00134 2.11141
R9 2.11298 0.00021 -0.00016 0.00252 0.00236 2.11534
R10 1.84130 -0.00127 -0.00006 -0.00195 -0.00200 1.83929
R11 2.50146 -0.00031 -0.00008 -0.00113 -0.00121 2.50025
R12 2.85190 -0.00117 -0.00011 -0.00315 -0.00326 2.84864
R13 2.35487 0.00077 0.00011 -0.00037 -0.00027 2.35460
R14 2.61399 0.00201 0.00008 0.00225 0.00233 2.61632
R15 2.11139 0.00002 -0.00001 0.00023 0.00022 2.11162
R16 2.11053 -0.00017 0.00001 -0.00056 -0.00055 2.10998
R17 2.11105 -0.00019 0.00002 -0.00081 -0.00079 2.11026
R18 1.87615 0.00032 -0.00010 0.00154 0.00143 1.87758
A1 2.18224 0.00173 0.00006 0.00654 0.00661 2.18884
A2 2.05889 -0.00093 0.00011 -0.00473 -0.00462 2.05427
A3 2.04174 -0.00079 -0.00017 -0.00165 -0.00182 2.03992
A4 1.88056 -0.00081 -0.00003 -0.00372 -0.00377 1.87680
A5 1.99111 0.00133 0.00016 0.01050 0.01067 2.00179
A6 1.84459 -0.00048 -0.00010 -0.00559 -0.00570 1.83889
A7 1.98900 -0.00015 0.00012 -0.00106 -0.00094 1.98806
A8 1.86341 0.00029 -0.00011 -0.00053 -0.00066 1.86275
A9 1.88562 -0.00026 -0.00008 -0.00059 -0.00066 1.88496
A10 1.94757 0.00056 -0.00031 0.00542 0.00511 1.95268
A11 1.89045 -0.00018 0.00013 -0.00267 -0.00254 1.88791
A12 1.89746 -0.00006 -0.00014 0.00026 0.00012 1.89759
A13 1.94112 -0.00020 -0.00011 0.00106 0.00096 1.94208
A14 1.89650 -0.00029 0.00053 -0.00709 -0.00656 1.88995
A15 1.88944 0.00017 -0.00010 0.00301 0.00291 1.89236
A16 1.91541 -0.00163 -0.00016 -0.00920 -0.00937 1.90605
A17 1.72743 0.00028 -0.00008 0.00344 0.00336 1.73078
A18 2.13178 -0.00013 0.00013 -0.00116 -0.00102 2.13076
A19 2.04319 -0.00021 -0.00015 0.00084 0.00070 2.04389
A20 2.10818 0.00034 -0.00001 0.00033 0.00034 2.10852
A21 1.89590 -0.00015 0.00001 -0.00121 -0.00120 1.89469
A22 1.93171 -0.00026 -0.00005 -0.00069 -0.00073 1.93097
A23 1.92629 0.00001 0.00001 -0.00010 -0.00009 1.92619
A24 1.90296 0.00017 0.00002 0.00064 0.00066 1.90362
A25 1.90279 0.00010 0.00001 0.00062 0.00063 1.90342
A26 1.90383 0.00014 0.00001 0.00076 0.00077 1.90459
A27 2.13834 -0.00075 -0.00013 -0.00378 -0.00390 2.13443
A28 2.04808 0.00014 0.00012 -0.00087 -0.00075 2.04733
A29 2.09660 0.00061 0.00001 0.00465 0.00466 2.10125
D1 -1.05643 0.00062 0.00216 -0.00254 -0.00038 -1.05682
D2 2.99974 0.00048 0.00190 -0.00598 -0.00408 2.99566
D3 0.93077 0.00037 0.00197 -0.00747 -0.00548 0.92530
D4 2.11324 0.00002 0.00058 -0.01002 -0.00945 2.10379
D5 -0.11377 -0.00012 0.00032 -0.01346 -0.01315 -0.12692
D6 -2.18274 -0.00023 0.00039 -0.01494 -0.01454 -2.19728
D7 3.14022 0.00024 0.00062 0.00205 0.00265 -3.14031
D8 0.02443 -0.00035 -0.00083 -0.00496 -0.00577 0.01866
D9 -1.31937 -0.00062 -0.00127 0.00438 0.00311 -1.31625
D10 0.82300 -0.00063 -0.00152 0.00740 0.00589 0.82889
D11 2.87244 -0.00056 -0.00164 0.00965 0.00801 2.88045
D12 0.90887 0.00037 -0.00099 0.01450 0.01351 0.92238
D13 3.05124 0.00036 -0.00123 0.01752 0.01629 3.06753
D14 -1.18251 0.00043 -0.00136 0.01977 0.01841 -1.16410
D15 2.98921 0.00016 -0.00109 0.01278 0.01169 3.00090
D16 -1.15160 0.00015 -0.00134 0.01580 0.01446 -1.13714
D17 0.89783 0.00022 -0.00146 0.01805 0.01659 0.91442
D18 -2.34664 0.00027 -0.00231 0.06994 0.06763 -2.27901
D19 0.77537 0.00024 -0.00246 0.07001 0.06755 0.84292
D20 1.76650 0.00039 -0.00251 0.06711 0.06460 1.83110
D21 -1.39467 0.00037 -0.00266 0.06718 0.06452 -1.33015
D22 -0.30120 0.00029 -0.00238 0.06883 0.06645 -0.23475
D23 2.82082 0.00026 -0.00253 0.06890 0.06637 2.88718
D24 2.49512 -0.00026 0.00231 -0.13315 -0.13084 2.36428
D25 0.38199 -0.00028 0.00243 -0.13422 -0.13180 0.25019
D26 -1.69612 -0.00018 0.00228 -0.13409 -0.13182 -1.82794
D27 0.01936 0.00025 0.00080 0.00197 0.00277 0.02212
D28 2.10803 0.00020 0.00080 0.00158 0.00238 2.11040
D29 -2.06586 0.00021 0.00078 0.00202 0.00280 -2.06306
D30 -3.11329 -0.00020 -0.00098 0.00050 -0.00048 -3.11377
D31 -1.02462 -0.00025 -0.00099 0.00011 -0.00087 -1.02549
D32 1.08468 -0.00024 -0.00100 0.00055 -0.00045 1.08423
D33 -3.13942 0.00010 0.00115 -0.00848 -0.00732 3.13644
D34 0.02228 0.00014 0.00130 -0.00848 -0.00718 0.01511
D35 0.01099 -0.00034 -0.00060 -0.00991 -0.01052 0.00047
D36 -3.11049 -0.00030 -0.00045 -0.00992 -0.01037 -3.12086
RMS Force 0.000746 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.302829 -0.847746 1.098466
2 6 0 -4.708443 -0.334725 0.795964
3 6 0 -5.650848 -1.546612 0.785775
4 8 0 -2.964386 -1.444227 2.125490
5 8 0 -2.333617 -0.614721 0.176087
6 16 0 -5.471862 -2.510255 -0.691287
7 6 0 -5.448025 1.714519 -0.363684
8 6 0 -5.476458 2.485340 -1.658823
9 8 0 -5.969362 2.153564 0.679373
10 7 0 -4.806896 0.487454 -0.373825
11 1 0 -4.999361 0.300025 1.698656
12 1 0 -5.441386 -2.158515 1.696866
13 1 0 -6.707329 -1.180715 0.840550
14 1 0 -1.493887 -0.992463 0.491526
15 1 0 -5.458439 -3.719202 -0.153893
16 1 0 -5.998468 3.457508 -1.482692
17 1 0 -4.439203 2.688237 -2.018860
18 1 0 -6.029372 1.911005 -2.440775
19 1 0 -4.378028 0.151229 -1.204613
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.526581 0.000000
3 C 2.469693 1.535220 0.000000
4 O 1.234954 2.457716 3.003730 0.000000
5 O 1.358108 2.470313 3.499166 2.210458 0.000000
6 S 3.266781 2.743658 1.772670 3.918939 3.767489
7 C 3.647595 2.468028 3.463721 4.726745 3.926353
8 C 4.841154 3.816883 4.718380 6.006082 4.780661
9 O 4.036570 2.791968 3.715383 4.905632 4.597319
10 N 2.492513 1.433205 2.488845 3.656885 2.763024
11 H 2.134438 1.141224 2.160522 2.713987 3.203306
12 H 2.578687 2.162184 1.117312 2.613323 3.788707
13 H 3.430453 2.170998 1.119390 3.966123 4.459958
14 H 1.913529 3.295251 4.204045 2.244170 0.973313
15 H 3.802672 3.594358 2.374899 4.073254 4.417149
16 H 5.697724 4.608413 5.505270 6.800855 5.724135
17 H 4.848942 4.139326 5.221878 6.035559 4.490079
18 H 5.250807 4.155073 4.744367 6.442243 5.185158
19 H 2.730966 2.085098 2.909361 3.953915 2.583143
6 7 8 9 10
6 S 0.000000
7 C 4.237524 0.000000
8 C 5.088430 1.507435 0.000000
9 O 4.886453 1.246002 2.412508 0.000000
10 N 3.086944 1.384499 2.468012 2.288334 0.000000
11 H 3.719242 2.540736 4.034339 2.327111 2.089820
12 H 2.414110 4.387061 5.729509 4.461846 3.419282
13 H 2.374991 3.379113 4.604549 3.418770 2.805199
14 H 4.418940 4.867684 5.707889 5.473815 3.730284
15 H 1.323074 5.437779 6.384472 5.953549 4.262491
16 H 6.042999 2.143170 1.117420 2.525004 3.386835
17 H 5.463804 2.169206 1.116554 3.147654 2.772144
18 H 4.787386 2.165843 1.116702 3.130137 2.791635
19 H 2.922922 2.072662 2.619338 3.176648 0.993571
11 12 13 14 15
11 H 0.000000
12 H 2.497961 0.000000
13 H 2.417870 1.814382 0.000000
14 H 3.926327 4.288972 5.228503 0.000000
15 H 4.449368 2.421021 2.998759 4.854827 0.000000
16 H 4.592264 6.477626 5.235747 6.632574 7.318641
17 H 4.453903 6.188861 5.318779 5.340831 6.750720
18 H 4.559722 5.833249 4.559106 6.131814 6.103689
19 H 2.972737 3.858008 3.373783 3.535985 4.153497
16 17 18 19
16 H 0.000000
17 H 1.819495 0.000000
18 H 1.819491 1.819544 0.000000
19 H 3.692510 2.665173 2.711428 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.217629 -1.294143 0.004866
2 6 0 -0.210016 -0.289297 0.557543
3 6 0 -0.989975 0.964790 0.976862
4 8 0 -2.163364 -1.778918 0.633904
5 8 0 -1.055463 -1.710486 -1.277639
6 16 0 -1.485209 1.933464 -0.422700
7 6 0 2.211794 -0.059108 0.141597
8 6 0 3.291340 0.236882 -0.868022
9 8 0 2.473051 -0.334419 1.328387
10 7 0 0.902064 -0.020103 -0.305528
11 1 0 0.193028 -0.761003 1.515375
12 1 0 -1.873804 0.640433 1.578548
13 1 0 -0.332470 1.596464 1.626253
14 1 0 -1.760726 -2.343146 -1.500535
15 1 0 -2.733415 2.192590 -0.068638
16 1 0 4.284662 0.138140 -0.365839
17 1 0 3.240565 -0.482206 -1.720679
18 1 0 3.182519 1.276995 -1.259616
19 1 0 0.701650 0.182862 -1.257275
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.8824D-08 -V/T = 0.9945
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001441542 0.001607063 0.000905142
2 6 0.000727664 0.000075333 0.000852502
3 6 -0.000028486 -0.000696447 -0.000048116
4 8 0.000079874 -0.000793238 -0.000187154
5 8 0.000429940 -0.000148166 -0.000151123
6 16 -0.000951841 -0.000370818 0.000087667
7 6 0.001553415 0.001183875 -0.000115539
8 6 -0.000316043 -0.000242207 -0.000236284
9 8 -0.000886234 0.000203010 0.000812900
10 7 0.000322459 -0.001157572 -0.001368713
11 1 0.000295858 0.000121489 -0.000046330
12 1 -0.000406400 -0.000049694 -0.000008303
13 1 0.000480356 -0.000221049 -0.000153750
14 1 0.000048831 0.000327373 -0.000361673
15 1 0.000416961 0.000056317 -0.000188934
16 1 -0.000016933 0.000053978 -0.000062040
17 1 0.000091469 -0.000000196 0.000009065
18 1 -0.000032004 0.000001611 -0.000141970
19 1 -0.000367345 0.000049337 0.000402653
-------------------------------------------------------------------
Berny optimization.
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10
DE= -2.74D-04 DEPred=-1.90D-04 R= 1.44D+00
ITU= 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00039 0.00191 0.00437 0.00631 0.00647
Eigenvalues --- 0.01484 0.02071 0.02498 0.03629 0.03958
Eigenvalues --- 0.04753 0.04858 0.05784 0.06019 0.06731
Eigenvalues --- 0.07277 0.07538 0.11148 0.13266 0.15745
Eigenvalues --- 0.15988 0.16001 0.16099 0.16141 0.16389
Eigenvalues --- 0.18881 0.20359 0.20729 0.21656 0.23139
Eigenvalues --- 0.24423 0.25052 0.25509 0.25942 0.26034
Eigenvalues --- 0.31024 0.31786 0.32247 0.32278 0.32284
Eigenvalues --- 0.32290 0.32702 0.35604 0.41903 0.47306
Eigenvalues --- 0.50287 0.53665 0.59041 0.66093 1.01715
En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9
RFO step: Lambda=-5.81003420D-05.
DidBck=F Rises=F RFO-DIIS coefs: 2.32529 -1.32529
(DIIS) (GDIIS) (Total)
R1 2.88482 -0.00111 0.00738 0.00659 0.01397 2.89880
R2 2.33372 0.00025 -0.00425 -0.00852 -0.01277 2.32095
R3 2.56645 0.00072 0.00338 0.00636 0.00974 2.57619
R4 2.90115 0.00131 -0.00154 -0.00224 -0.00378 2.89737
R5 2.70837 0.00060 0.00115 -0.00537 -0.00422 2.70414
R6 2.15660 -0.00004 0.00608 0.00834 0.01442 2.17102
R7 3.34986 0.00020 -0.00495 -0.00444 -0.00939 3.34047
R8 2.11141 -0.00006 0.00178 0.00065 0.00243 2.11384
R9 2.11534 -0.00053 0.00313 0.00652 0.00965 2.12499
R10 1.83929 -0.00020 -0.00266 -0.00310 -0.00576 1.83354
R11 2.50025 -0.00012 -0.00160 0.00002 -0.00158 2.49867
R12 2.84864 0.00028 -0.00432 -0.00169 -0.00601 2.84263
R13 2.35460 0.00112 -0.00035 -0.00222 -0.00257 2.35203
R14 2.61632 0.00088 0.00309 0.00336 0.00645 2.62277
R15 2.11162 0.00005 0.00030 0.00082 0.00112 2.11273
R16 2.10998 0.00008 -0.00073 -0.00085 -0.00159 2.10839
R17 2.11026 0.00011 -0.00105 -0.00179 -0.00284 2.10742
R18 1.87758 -0.00051 0.00190 0.00431 0.00621 1.88379
A1 2.18884 0.00062 0.00876 0.01820 0.02694 2.21579
A2 2.05427 -0.00078 -0.00612 -0.02224 -0.02838 2.02589
A3 2.03992 0.00017 -0.00241 0.00395 0.00153 2.04145
A4 1.87680 0.00044 -0.00499 -0.00442 -0.00943 1.86737
A5 2.00179 -0.00074 0.01415 0.00146 0.01561 2.01740
A6 1.83889 -0.00014 -0.00755 -0.01420 -0.02176 1.81713
A7 1.98806 0.00021 -0.00124 -0.00530 -0.00651 1.98154
A8 1.86275 0.00001 -0.00087 0.01113 0.01013 1.87289
A9 1.88496 0.00024 -0.00088 0.01153 0.01072 1.89568
A10 1.95268 0.00084 0.00678 0.03594 0.04261 1.99529
A11 1.88791 -0.00003 -0.00337 -0.00691 -0.01071 1.87720
A12 1.89759 -0.00007 0.00016 0.00187 0.00245 1.90003
A13 1.94208 -0.00018 0.00127 0.01138 0.01228 1.95436
A14 1.88995 -0.00051 -0.00869 -0.04888 -0.05738 1.83257
A15 1.89236 -0.00007 0.00386 0.00602 0.00987 1.90223
A16 1.90605 0.00079 -0.01241 -0.00635 -0.01877 1.88728
A17 1.73078 0.00048 0.00445 0.01645 0.02090 1.75169
A18 2.13076 0.00020 -0.00135 -0.00554 -0.00691 2.12386
A19 2.04389 -0.00045 0.00093 0.00187 0.00278 2.04667
A20 2.10852 0.00026 0.00044 0.00360 0.00403 2.11255
A21 1.89469 0.00010 -0.00160 -0.00179 -0.00339 1.89130
A22 1.93097 -0.00011 -0.00097 -0.00177 -0.00275 1.92823
A23 1.92619 0.00014 -0.00012 0.00093 0.00080 1.92700
A24 1.90362 -0.00002 0.00087 0.00077 0.00164 1.90525
A25 1.90342 -0.00008 0.00083 0.00081 0.00165 1.90507
A26 1.90459 -0.00003 0.00102 0.00107 0.00209 1.90668
A27 2.13443 0.00045 -0.00517 0.00345 -0.00180 2.13263
A28 2.04733 -0.00027 -0.00100 -0.00961 -0.01068 2.03665
A29 2.10125 -0.00018 0.00617 0.00577 0.01186 2.11311
D1 -1.05682 0.00038 -0.00051 0.01903 0.01845 -1.03837
D2 2.99566 0.00030 -0.00541 0.02867 0.02323 3.01889
D3 0.92530 0.00052 -0.00726 0.02315 0.01605 0.94135
D4 2.10379 0.00007 -0.01253 0.02473 0.01209 2.11588
D5 -0.12692 -0.00001 -0.01743 0.03436 0.01687 -0.11005
D6 -2.19728 0.00021 -0.01927 0.02885 0.00969 -2.18759
D7 -3.14031 0.00003 0.00352 -0.01254 -0.00908 3.13379
D8 0.01866 -0.00026 -0.00765 -0.00752 -0.01511 0.00354
D9 -1.31625 -0.00004 0.00412 0.02331 0.02737 -1.28889
D10 0.82889 0.00025 0.00780 0.05625 0.06406 0.89295
D11 2.88045 0.00012 0.01062 0.06061 0.07118 2.95163
D12 0.92238 -0.00052 0.01791 0.01765 0.03553 0.95791
D13 3.06753 -0.00023 0.02159 0.05060 0.07222 3.13975
D14 -1.16410 -0.00036 0.02440 0.05496 0.07935 -1.08475
D15 3.00090 -0.00009 0.01549 0.03636 0.05185 3.05276
D16 -1.13714 0.00020 0.01917 0.06931 0.08855 -1.04859
D17 0.91442 0.00007 0.02198 0.07366 0.09567 1.01009
D18 -2.27901 0.00053 0.08963 0.31103 0.40056 -1.87845
D19 0.84292 0.00035 0.08952 0.28829 0.37783 1.22075
D20 1.83110 0.00038 0.08561 0.32052 0.40606 2.23716
D21 -1.33015 0.00020 0.08550 0.29777 0.38333 -0.94683
D22 -0.23475 0.00008 0.08806 0.30198 0.39004 0.15530
D23 2.88718 -0.00010 0.08795 0.27924 0.36731 -3.02869
D24 2.36428 -0.00022 -0.17340 -0.70393 -0.87671 1.48757
D25 0.25019 -0.00064 -0.17468 -0.72814 -0.90307 -0.65288
D26 -1.82794 -0.00013 -0.17470 -0.71154 -0.88660 -2.71454
D27 0.02212 0.00020 0.00367 -0.00254 0.00113 0.02326
D28 2.11040 0.00018 0.00315 -0.00378 -0.00061 2.10979
D29 -2.06306 0.00015 0.00371 -0.00299 0.00073 -2.06233
D30 -3.11377 -0.00017 -0.00064 0.01141 0.01076 -3.10301
D31 -1.02549 -0.00019 -0.00115 0.01017 0.00901 -1.01648
D32 1.08423 -0.00022 -0.00060 0.01096 0.01036 1.09459
D33 3.13644 0.00006 -0.00971 -0.05800 -0.06781 3.06863
D34 0.01511 0.00025 -0.00951 -0.03440 -0.04384 -0.02873
D35 0.00047 -0.00030 -0.01394 -0.04420 -0.05821 -0.05774
D36 -3.12086 -0.00012 -0.01374 -0.02060 -0.03424 3.12808
RMS Force 0.000407 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.440610 -0.832228 1.096309
2 6 0 -4.875528 -0.386902 0.786829
3 6 0 -5.749024 -1.646868 0.802837
4 8 0 -3.048210 -1.408629 2.107370
5 8 0 -2.505161 -0.540838 0.148415
6 16 0 -5.540183 -2.695479 -0.604843
7 6 0 -5.309476 1.764166 -0.342185
8 6 0 -5.360791 2.507607 -1.648876
9 8 0 -5.487576 2.341537 0.745958
10 7 0 -5.035819 0.404510 -0.394547
11 1 0 -5.174304 0.247723 1.696694
12 1 0 -5.544881 -2.186792 1.760994
13 1 0 -6.830526 -1.339821 0.779103
14 1 0 -1.646050 -0.864429 0.462477
15 1 0 -4.499056 -3.411630 -0.215620
16 1 0 -5.549317 3.588098 -1.432206
17 1 0 -4.392316 2.406865 -2.193598
18 1 0 -6.184975 2.113467 -2.288441
19 1 0 -4.904397 -0.060655 -1.266371
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.533976 0.000000
3 C 2.465468 1.533220 0.000000
4 O 1.228194 2.475247 3.008813 0.000000
5 O 1.363260 2.459657 3.489157 2.210310 0.000000
6 S 3.282350 2.776336 1.767700 3.901539 3.797530
7 C 3.507590 2.467808 3.624835 4.602203 3.663047
8 C 4.730500 3.813963 4.839554 5.898671 4.547295
9 O 3.792835 2.796543 3.997369 4.676291 4.190459
10 N 2.509356 1.430970 2.480028 3.673915 2.755489
11 H 2.128955 1.148856 2.172270 2.726249 3.184858
12 H 2.589325 2.153285 1.118596 2.637969 3.814377
13 H 3.442353 2.174886 1.124494 4.009357 4.443526
14 H 1.903477 3.280665 4.190757 2.228874 0.970267
15 H 3.081360 3.208678 2.390410 3.393118 3.514198
16 H 5.511744 4.602035 5.695627 6.614485 5.367808
17 H 4.713911 4.113584 5.220348 5.904485 4.211334
18 H 5.259771 4.174180 4.887349 6.447295 5.150207
19 H 2.884485 2.079158 2.740636 4.079778 2.826398
6 7 8 9 10
6 S 0.000000
7 C 4.473326 0.000000
8 C 5.309830 1.504253 0.000000
9 O 5.215262 1.244642 2.403931 0.000000
10 N 3.147783 1.387910 2.470215 2.292796 0.000000
11 H 3.754115 2.544583 4.041620 2.320797 2.101678
12 H 2.419911 4.482058 5.805039 4.641050 3.408863
13 H 2.327681 3.633953 4.780994 3.918802 2.764257
14 H 4.433529 4.580140 5.443137 5.011577 3.719574
15 H 1.322237 5.240388 6.150949 5.916142 3.857856
16 H 6.337819 2.138316 1.118011 2.510403 3.387573
17 H 5.465863 2.163787 1.115712 3.137650 2.767690
18 H 5.135779 2.162503 1.115199 3.121852 2.797844
19 H 2.790007 2.085228 2.636394 3.187490 0.996858
11 12 13 14 15
11 H 0.000000
12 H 2.463397 0.000000
13 H 2.470898 1.826021 0.000000
14 H 3.899840 4.316905 5.215845 0.000000
15 H 4.183751 2.549702 3.273777 3.884287 0.000000
16 H 4.592250 6.598932 5.551196 6.216938 7.181875
17 H 4.517497 6.169999 5.368378 5.029720 6.146436
18 H 4.514838 5.941370 4.663879 6.085824 6.137232
19 H 2.991271 3.754413 3.087102 3.775155 3.535168
16 17 18 19
16 H 0.000000
17 H 1.820351 0.000000
18 H 1.819817 1.818984 0.000000
19 H 3.709019 2.685262 2.722373 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.939639 1.371458 0.051181
2 6 0 -0.180587 0.207173 -0.597944
3 6 0 -1.227397 -0.831032 -1.018756
4 8 0 -1.805196 2.070226 -0.469389
5 8 0 -0.601230 1.663519 1.339071
6 16 0 -1.923268 -1.748259 0.322595
7 6 0 2.221966 -0.134274 -0.149357
8 6 0 3.256734 -0.681371 0.795480
9 8 0 2.540610 0.494335 -1.175247
10 7 0 0.889225 -0.342056 0.177636
11 1 0 0.257689 0.659490 -1.558774
12 1 0 -2.011306 -0.298152 -1.612710
13 1 0 -0.733366 -1.601087 -1.672542
14 1 0 -1.141213 2.415266 1.630124
15 1 0 -2.888564 -0.926092 0.697504
16 1 0 4.268147 -0.396923 0.413274
17 1 0 3.117640 -0.254085 1.816701
18 1 0 3.185240 -1.792976 0.849258
19 1 0 0.633513 -0.855257 0.993087
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6249D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.006419502 0.011949152 -0.016903455
2 6 0.001814022 0.001260844 0.008219149
3 6 -0.001040366 -0.000033052 -0.001167896
4 8 0.002494510 -0.006306098 0.009704551
5 8 -0.001183444 -0.003376904 0.005192832
6 16 -0.002262418 -0.000103048 0.000353904
7 6 0.004534868 -0.002962853 -0.001281639
8 6 -0.001223523 0.000507924 -0.001518713
9 8 -0.001141049 0.000219540 0.003745077
10 7 -0.002595641 -0.001279484 0.000220662
11 1 0.000954845 -0.001370062 -0.004502804
12 1 -0.001410044 -0.000734465 -0.001110442
13 1 0.002532149 -0.001660435 0.000498071
14 1 0.003813872 0.000875996 -0.001708080
15 1 0.000362811 0.000569108 0.000391654
16 1 -0.000003463 0.000009089 -0.000558294
17 1 0.000574573 0.000096876 -0.000550433
18 1 -0.000650332 -0.000107033 -0.000961210
19 1 0.000848132 0.002444905 0.001937065
-------------------------------------------------------------------
Berny optimization.
DE= -1.27D-03 DEPred=-7.63D-04 R= 1.67D+00
SS= 1.41D+00 RLast= 1.83D+00 DXNew= 3.7737D+00 5.4813D+00
Trust test= 1.67D+00 RLast= 1.83D+00 DXMaxT set to 3.00D+00
ITU= 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00027 0.00187 0.00481 0.00620 0.00647
Eigenvalues --- 0.01494 0.02091 0.02506 0.03615 0.03942
Eigenvalues --- 0.04620 0.04794 0.05793 0.05962 0.06776
Eigenvalues --- 0.07289 0.07565 0.11531 0.13463 0.15807
Eigenvalues --- 0.15999 0.16006 0.16101 0.16137 0.16916
Eigenvalues --- 0.18977 0.20542 0.20768 0.22078 0.23275
Eigenvalues --- 0.24999 0.25489 0.25936 0.25989 0.27444
Eigenvalues --- 0.31332 0.32129 0.32246 0.32284 0.32290
Eigenvalues --- 0.32410 0.33105 0.35636 0.42125 0.47565
Eigenvalues --- 0.50775 0.54445 0.59039 0.67222 1.02610
R1 2.89880 -0.00287 -0.00047 0.00069 0.00022 2.89901
R2 2.32095 0.01175 0.00043 0.00321 0.00363 2.32458
R3 2.57619 -0.00115 -0.00033 0.00040 0.00007 2.57626
R4 2.89737 0.00264 0.00013 0.00358 0.00371 2.90108
R5 2.70414 -0.00148 0.00014 -0.00085 -0.00071 2.70343
R6 2.17102 -0.00457 -0.00048 -0.00528 -0.00577 2.16526
R7 3.34047 -0.00109 0.00032 -0.00648 -0.00616 3.33431
R8 2.11384 -0.00085 -0.00008 -0.00021 -0.00029 2.11355
R9 2.12499 -0.00290 -0.00032 -0.00299 -0.00332 2.12167
R10 1.83354 0.00253 0.00019 0.00102 0.00121 1.83475
R11 2.49867 0.00009 0.00005 -0.00034 -0.00029 2.49838
R12 2.84263 0.00341 0.00020 0.00339 0.00359 2.84622
R13 2.35203 0.00354 0.00009 0.00009 0.00018 2.35221
R14 2.62277 -0.00265 -0.00022 -0.00177 -0.00199 2.62078
R15 2.11273 -0.00010 -0.00004 -0.00014 -0.00018 2.11255
R16 2.10839 0.00076 0.00005 0.00081 0.00086 2.10925
R17 2.10742 0.00107 0.00010 0.00105 0.00114 2.10856
R18 1.88379 -0.00272 -0.00021 -0.00124 -0.00145 1.88234
A1 2.21579 -0.00396 -0.00090 -0.00668 -0.00760 2.20818
A2 2.02589 0.00519 0.00095 0.01169 0.01262 2.03851
A3 2.04145 -0.00123 -0.00005 -0.00489 -0.00496 2.03649
A4 1.86737 0.00182 0.00032 0.00204 0.00236 1.86974
A5 2.01740 -0.00097 -0.00052 0.00849 0.00797 2.02537
A6 1.81713 -0.00006 0.00073 -0.00184 -0.00111 1.81603
A7 1.98154 -0.00101 0.00022 -0.00699 -0.00679 1.97475
A8 1.87289 0.00027 -0.00034 0.00348 0.00312 1.87601
A9 1.89568 0.00010 -0.00036 -0.00491 -0.00527 1.89041
A10 1.99529 0.00185 -0.00143 0.01058 0.00914 2.00443
A11 1.87720 0.00104 0.00036 0.00609 0.00644 1.88364
A12 1.90003 0.00033 -0.00008 0.00259 0.00251 1.90255
A13 1.95436 -0.00123 -0.00041 -0.00258 -0.00306 1.95130
A14 1.83257 -0.00135 0.00193 -0.01401 -0.01210 1.82047
A15 1.90223 -0.00077 -0.00033 -0.00353 -0.00390 1.89833
A16 1.88728 0.00618 0.00063 0.01283 0.01346 1.90074
A17 1.75169 -0.00158 -0.00070 -0.00491 -0.00561 1.74607
A18 2.12386 0.00231 0.00023 0.00419 0.00440 2.12826
A19 2.04667 -0.00117 -0.00009 -0.00041 -0.00053 2.04614
A20 2.11255 -0.00113 -0.00014 -0.00361 -0.00377 2.10878
A21 1.89130 0.00069 0.00011 0.00192 0.00203 1.89334
A22 1.92823 0.00013 0.00009 0.00012 0.00022 1.92844
A23 1.92700 0.00051 -0.00003 0.00076 0.00074 1.92773
A24 1.90525 -0.00042 -0.00005 -0.00091 -0.00097 1.90429
A25 1.90507 -0.00051 -0.00006 -0.00102 -0.00108 1.90399
A26 1.90668 -0.00040 -0.00007 -0.00089 -0.00096 1.90572
A27 2.13263 0.00133 0.00006 -0.00199 -0.00199 2.13064
A28 2.03665 0.00028 0.00036 0.00227 0.00256 2.03921
A29 2.11311 -0.00164 -0.00040 -0.00112 -0.00159 2.11152
D1 -1.03837 -0.00018 -0.00062 0.00949 0.00888 -1.02948
D2 3.01889 0.00038 -0.00078 0.01076 0.00997 3.02886
D3 0.94135 0.00084 -0.00054 0.01341 0.01286 0.95421
D4 2.11588 -0.00052 -0.00041 -0.00126 -0.00165 2.11423
D5 -0.11005 0.00003 -0.00057 0.00001 -0.00056 -0.11061
D6 -2.18759 0.00049 -0.00033 0.00266 0.00233 -2.18526
D7 3.13379 -0.00044 0.00031 -0.01155 -0.01123 3.12256
D8 0.00354 -0.00073 0.00051 -0.02116 -0.02067 -0.01712
D9 -1.28889 -0.00017 -0.00092 -0.03945 -0.04038 -1.32926
D10 0.89295 0.00033 -0.00215 -0.03067 -0.03280 0.86016
D11 2.95163 0.00017 -0.00239 -0.03009 -0.03247 2.91916
D12 0.95791 -0.00074 -0.00119 -0.03180 -0.03301 0.92490
D13 3.13975 -0.00024 -0.00243 -0.02302 -0.02543 3.11432
D14 -1.08475 -0.00040 -0.00267 -0.02244 -0.02511 -1.10986
D15 3.05276 -0.00105 -0.00174 -0.03984 -0.04160 3.01116
D16 -1.04859 -0.00055 -0.00297 -0.03105 -0.03402 -1.08261
D17 1.01009 -0.00071 -0.00321 -0.03048 -0.03370 0.97640
D18 -1.87845 0.00067 -0.01346 0.06844 0.05500 -1.82345
D19 1.22075 0.00013 -0.01269 0.04601 0.03331 1.25405
D20 2.23716 -0.00017 -0.01364 0.06448 0.05087 2.28803
D21 -0.94683 -0.00071 -0.01288 0.04204 0.02917 -0.91765
D22 0.15530 0.00006 -0.01310 0.06788 0.05477 0.21007
D23 -3.02869 -0.00048 -0.01234 0.04544 0.03307 -2.99562
D24 1.48757 0.00007 0.02945 -0.16878 -0.13934 1.34823
D25 -0.65288 -0.00177 0.03034 -0.18302 -0.15263 -0.80551
D26 -2.71454 0.00061 0.02978 -0.16903 -0.13928 -2.85383
D27 0.02326 0.00051 -0.00004 0.00485 0.00482 0.02808
D28 2.10979 0.00049 0.00002 0.00500 0.00503 2.11482
D29 -2.06233 0.00041 -0.00002 0.00446 0.00445 -2.05788
D30 -3.10301 -0.00050 -0.00036 -0.00761 -0.00799 -3.11100
D31 -1.01648 -0.00051 -0.00030 -0.00747 -0.00778 -1.02426
D32 1.09459 -0.00060 -0.00035 -0.00800 -0.00836 1.08623
D33 3.06863 0.00063 0.00228 -0.00249 -0.00022 3.06842
D34 -0.02873 0.00114 0.00147 0.02083 0.02227 -0.00647
D35 -0.05774 -0.00040 0.00196 -0.01494 -0.01295 -0.07069
D36 3.12808 0.00011 0.00115 0.00838 0.00953 3.13761
RMS Force 0.002084 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.448972 -0.823771 1.112919
2 6 0 -4.886216 -0.391641 0.795069
3 6 0 -5.753839 -1.657992 0.814444
4 8 0 -3.065692 -1.399578 2.130136
5 8 0 -2.500292 -0.539671 0.175972
6 16 0 -5.591828 -2.689500 -0.607874
7 6 0 -5.285391 1.758081 -0.343601
8 6 0 -5.355597 2.490260 -1.657939
9 8 0 -5.420330 2.345525 0.745465
10 7 0 -5.059390 0.390555 -0.390164
11 1 0 -5.190132 0.247769 1.695991
12 1 0 -5.529996 -2.214194 1.758606
13 1 0 -6.836206 -1.359656 0.818938
14 1 0 -1.637323 -0.845170 0.499415
15 1 0 -4.438748 -3.276677 -0.336692
16 1 0 -5.508939 3.577896 -1.449924
17 1 0 -4.406406 2.357971 -2.230098
18 1 0 -6.208481 2.111953 -2.269894
19 1 0 -4.954421 -0.082459 -1.260471
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534091 0.000000
3 C 2.469296 1.535184 0.000000
4 O 1.230117 2.472377 3.003990 0.000000
5 O 1.363296 2.469378 3.499123 2.208591 0.000000
6 S 3.321732 2.783216 1.764439 3.942329 3.846267
7 C 3.487097 2.465200 3.637315 4.584457 3.647794
8 C 4.721830 3.813518 4.845541 5.892709 4.549339
9 O 3.750428 2.789232 4.017976 4.635454 4.144310
10 N 2.515411 1.430593 2.475860 3.678495 2.781154
11 H 2.125984 1.145805 2.174123 2.723137 3.188379
12 H 2.584734 2.159759 1.118440 2.621913 3.806293
13 H 3.441940 2.177174 1.122739 3.992193 4.459365
14 H 1.912829 3.293691 4.207805 2.237601 0.970906
15 H 3.016252 3.131222 2.382168 3.390284 3.392881
16 H 5.494206 4.602717 5.709804 6.600116 5.352556
17 H 4.713377 4.116092 5.216586 5.910019 4.221229
18 H 5.260873 4.172572 4.892067 6.447343 5.173397
19 H 2.906699 2.079781 2.725188 4.098575 2.880132
6 7 8 9 10
6 S 0.000000
7 C 4.465951 0.000000
8 C 5.290402 1.506154 0.000000
9 O 5.216552 1.244735 2.408628 0.000000
10 N 3.133309 1.386857 2.470578 2.289506 0.000000
11 H 3.754557 2.539695 4.037944 2.314535 2.095119
12 H 2.414532 4.500897 5.816794 4.672207 3.409311
13 H 2.313602 3.671077 4.811339 3.967174 2.771686
14 H 4.501749 4.560262 5.441033 4.955019 3.745519
15 H 1.322085 5.105452 5.986976 5.808935 3.719765
16 H 6.324253 2.141414 1.117916 2.519191 3.388854
17 H 5.432660 2.165953 1.116167 3.143592 2.771727
18 H 5.118254 2.165161 1.115803 3.125400 2.795890
19 H 2.762034 2.082733 2.633972 3.183702 0.996090
11 12 13 14 15
11 H 0.000000
12 H 2.486099 0.000000
13 H 2.462234 1.821921 0.000000
14 H 3.904966 4.314242 5.234040 0.000000
15 H 4.137402 2.590361 3.279978 3.802536 0.000000
16 H 4.592186 6.621437 5.593639 6.192968 7.026363
17 H 4.525633 6.170649 5.387142 5.037676 5.944349
18 H 4.498940 5.950185 4.689029 6.108120 5.992208
19 H 2.984171 3.740376 3.081605 3.831718 3.364865
16 17 18 19
16 H 0.000000
17 H 1.820018 0.000000
18 H 1.819532 1.819225 0.000000
19 H 3.706964 2.682572 2.721588 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.918515 1.387557 0.059699
2 6 0 -0.189094 0.209769 -0.599235
3 6 0 -1.259175 -0.810096 -1.013473
4 8 0 -1.782075 2.095176 -0.456760
5 8 0 -0.574398 1.681826 1.345609
6 16 0 -1.921552 -1.769112 0.311212
7 6 0 2.210041 -0.138008 -0.151557
8 6 0 3.243992 -0.724231 0.773531
9 8 0 2.525758 0.531209 -1.152475
10 7 0 0.877983 -0.370422 0.156624
11 1 0 0.250549 0.656372 -1.558469
12 1 0 -2.059585 -0.262230 -1.570335
13 1 0 -0.795676 -1.568037 -1.699938
14 1 0 -1.088921 2.450412 1.640906
15 1 0 -2.740395 -0.882400 0.850792
16 1 0 4.257009 -0.423013 0.409113
17 1 0 3.100709 -0.341686 1.812261
18 1 0 3.174724 -1.837863 0.780002
19 1 0 0.622752 -0.908445 0.955112
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.5732D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003935683 0.008009972 -0.013393439
2 6 0.001364176 -0.000364922 0.006404751
3 6 -0.000181461 0.000511202 -0.000696172
4 8 0.001466449 -0.004183060 0.007047191
5 8 -0.003193974 -0.001607939 0.003197336
6 16 -0.000845511 -0.000377449 -0.000276269
7 6 0.002810967 -0.001354680 -0.002151456
8 6 -0.000833253 0.000122333 -0.000506513
9 8 -0.000688299 0.001103530 0.002878105
10 7 -0.000341974 -0.001916841 0.000132512
11 1 0.000676954 -0.000995480 -0.002638789
12 1 -0.000683887 -0.000286698 -0.000695611
13 1 0.001297426 -0.000642004 0.000747613
14 1 0.002109083 0.000407776 -0.000377594
15 1 0.000217308 0.000038609 0.000111688
16 1 -0.000007473 -0.000113747 -0.000281933
17 1 0.000316792 0.000024478 -0.000277916
18 1 -0.000399582 -0.000111885 -0.000514836
19 1 0.000851939 0.001736805 0.001291334
-------------------------------------------------------------------
Berny optimization.
DE= -5.41D-04 DEPred=-4.14D-04 R= 1.30D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00040 0.00197 0.00402 0.00604 0.00646
Eigenvalues --- 0.01412 0.02000 0.02441 0.03614 0.03853
Eigenvalues --- 0.04543 0.04967 0.05747 0.05921 0.06622
Eigenvalues --- 0.07283 0.07548 0.11312 0.13482 0.15442
Eigenvalues --- 0.15988 0.16001 0.16063 0.16113 0.17517
Eigenvalues --- 0.18679 0.20054 0.20566 0.20989 0.23345
Eigenvalues --- 0.24124 0.25137 0.25611 0.25955 0.26712
Eigenvalues --- 0.31325 0.31535 0.32240 0.32251 0.32290
Eigenvalues --- 0.32292 0.32797 0.36128 0.40899 0.45613
Eigenvalues --- 0.50843 0.53010 0.60399 0.65803 1.00430
R1 2.89901 -0.00480 0.00013 -0.01733 -0.01720 2.88181
R2 2.32458 0.00824 0.00214 0.01216 0.01430 2.33888
R3 2.57626 -0.00294 0.00004 -0.01054 -0.01050 2.56576
R4 2.90108 0.00072 0.00219 0.00204 0.00422 2.90530
R5 2.70343 -0.00096 -0.00042 0.00251 0.00210 2.70553
R6 2.16526 -0.00281 -0.00340 -0.01369 -0.01709 2.14817
R7 3.33431 0.00027 -0.00363 0.00199 -0.00163 3.33267
R8 2.11355 -0.00058 -0.00017 -0.00157 -0.00175 2.11180
R9 2.12167 -0.00142 -0.00195 -0.00596 -0.00791 2.11376
R10 1.83475 0.00162 0.00071 0.00414 0.00485 1.83960
R11 2.49838 0.00020 -0.00017 0.00176 0.00159 2.49997
R12 2.84622 0.00138 0.00212 0.00317 0.00528 2.85150
R13 2.35221 0.00311 0.00010 0.00345 0.00356 2.35576
R14 2.62078 -0.00055 -0.00117 -0.00079 -0.00197 2.61881
R15 2.11255 -0.00016 -0.00011 -0.00136 -0.00147 2.11108
R16 2.10925 0.00041 0.00051 0.00137 0.00188 2.11113
R17 2.10856 0.00063 0.00067 0.00235 0.00302 2.11158
R18 1.88234 -0.00186 -0.00085 -0.00453 -0.00538 1.87696
A1 2.20818 -0.00207 -0.00448 -0.01894 -0.02344 2.18475
A2 2.03851 0.00157 0.00744 0.01825 0.02566 2.06417
A3 2.03649 0.00051 -0.00292 0.00069 -0.00225 2.03424
A4 1.86974 0.00148 0.00139 0.00422 0.00551 1.87525
A5 2.02537 -0.00219 0.00470 -0.01571 -0.01100 2.01437
A6 1.81603 0.00032 -0.00065 0.01200 0.01128 1.82731
A7 1.97475 0.00013 -0.00400 -0.00355 -0.00757 1.96718
A8 1.87601 -0.00007 0.00184 0.00686 0.00862 1.88463
A9 1.89041 0.00045 -0.00310 -0.00100 -0.00404 1.88637
A10 2.00443 0.00094 0.00538 -0.00404 0.00132 2.00575
A11 1.88364 0.00052 0.00379 0.00819 0.01198 1.89561
A12 1.90255 -0.00010 0.00148 0.00124 0.00272 1.90526
A13 1.95130 -0.00067 -0.00180 -0.00981 -0.01166 1.93964
A14 1.82047 -0.00033 -0.00713 0.01307 0.00592 1.82639
A15 1.89833 -0.00046 -0.00230 -0.00907 -0.01140 1.88692
A16 1.90074 0.00250 0.00793 0.00932 0.01724 1.91798
A17 1.74607 -0.00032 -0.00331 -0.00951 -0.01282 1.73326
A18 2.12826 0.00101 0.00259 0.00503 0.00743 2.13569
A19 2.04614 -0.00120 -0.00031 -0.00551 -0.00601 2.04013
A20 2.10878 0.00019 -0.00222 0.00054 -0.00186 2.10692
A21 1.89334 0.00033 0.00120 0.00272 0.00391 1.89725
A22 1.92844 0.00003 0.00013 0.00053 0.00065 1.92910
A23 1.92773 0.00023 0.00043 -0.00034 0.00010 1.92783
A24 1.90429 -0.00019 -0.00057 -0.00081 -0.00138 1.90290
A25 1.90399 -0.00023 -0.00064 -0.00089 -0.00153 1.90246
A26 1.90572 -0.00018 -0.00057 -0.00122 -0.00178 1.90394
A27 2.13064 0.00197 -0.00117 0.00799 0.00652 2.13716
A28 2.03921 -0.00030 0.00151 0.00344 0.00463 2.04385
A29 2.11152 -0.00169 -0.00094 -0.01306 -0.01428 2.09725
D1 -1.02948 -0.00021 0.00523 -0.01588 -0.01069 -1.04018
D2 3.02886 0.00003 0.00587 -0.00270 0.00314 3.03200
D3 0.95421 0.00046 0.00757 -0.00110 0.00650 0.96071
D4 2.11423 -0.00023 -0.00097 -0.01910 -0.02008 2.09415
D5 -0.11061 0.00001 -0.00033 -0.00592 -0.00624 -0.11685
D6 -2.18526 0.00044 0.00137 -0.00431 -0.00289 -2.18815
D7 3.12256 -0.00045 -0.00661 -0.02077 -0.02732 3.09524
D8 -0.01712 -0.00046 -0.01217 -0.02363 -0.03587 -0.05299
D9 -1.32926 0.00057 -0.02378 -0.04160 -0.06536 -1.39462
D10 0.86016 0.00078 -0.01932 -0.05094 -0.07022 0.78994
D11 2.91916 0.00048 -0.01913 -0.05647 -0.07557 2.84359
D12 0.92490 -0.00103 -0.01944 -0.06157 -0.08102 0.84388
D13 3.11432 -0.00082 -0.01498 -0.07091 -0.08588 3.02844
D14 -1.10986 -0.00113 -0.01479 -0.07644 -0.09123 -1.20109
D15 3.01116 -0.00045 -0.02450 -0.06036 -0.08490 2.92626
D16 -1.08261 -0.00023 -0.02004 -0.06970 -0.08975 -1.17236
D17 0.97640 -0.00054 -0.01985 -0.07523 -0.09510 0.88129
D18 -1.82345 0.00051 0.03240 -0.06430 -0.03178 -1.85523
D19 1.25405 0.00006 0.01962 -0.09377 -0.07421 1.17984
D20 2.28803 0.00019 0.02996 -0.05367 -0.02364 2.26439
D21 -0.91765 -0.00027 0.01718 -0.08314 -0.06607 -0.98372
D22 0.21007 -0.00010 0.03226 -0.05939 -0.02705 0.18302
D23 -2.99562 -0.00056 0.01948 -0.08886 -0.06948 -3.06510
D24 1.34823 0.00017 -0.08207 0.21308 0.13099 1.47922
D25 -0.80551 -0.00072 -0.08991 0.21319 0.12333 -0.68219
D26 -2.85383 0.00035 -0.08204 0.22118 0.13911 -2.71472
D27 0.02808 0.00031 0.00284 0.00686 0.00975 0.03783
D28 2.11482 0.00031 0.00296 0.00787 0.01088 2.12570
D29 -2.05788 0.00025 0.00262 0.00647 0.00914 -2.04874
D30 -3.11100 -0.00033 -0.00470 -0.01959 -0.02434 -3.13533
D31 -1.02426 -0.00034 -0.00458 -0.01858 -0.02321 -1.04747
D32 1.08623 -0.00039 -0.00492 -0.01998 -0.02495 1.06128
D33 3.06842 0.00047 -0.00013 0.03190 0.03185 3.10027
D34 -0.00647 0.00088 0.01312 0.06194 0.07483 0.06836
D35 -0.07069 -0.00017 -0.00763 0.00576 -0.00165 -0.07234
D36 3.13761 0.00024 0.00561 0.03579 0.04133 -3.10424
RMS Force 0.001435 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.436814 -0.811720 1.124275
2 6 0 -4.866049 -0.381724 0.811261
3 6 0 -5.738512 -1.647608 0.810627
4 8 0 -3.077003 -1.393816 2.155566
5 8 0 -2.471042 -0.550300 0.206448
6 16 0 -5.655694 -2.606464 -0.667186
7 6 0 -5.280739 1.762245 -0.342369
8 6 0 -5.372480 2.473541 -1.669987
9 8 0 -5.457237 2.349542 0.742979
10 7 0 -5.026056 0.400477 -0.377154
11 1 0 -5.175820 0.257528 1.698743
12 1 0 -5.474839 -2.262918 1.705453
13 1 0 -6.813991 -1.352361 0.896265
14 1 0 -1.604880 -0.836403 0.546385
15 1 0 -4.579579 -3.326278 -0.395193
16 1 0 -5.573164 3.556495 -1.483086
17 1 0 -4.414214 2.372965 -2.235371
18 1 0 -6.204839 2.049820 -2.283355
19 1 0 -4.855248 -0.053321 -1.244001
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.524987 0.000000
3 C 2.468784 1.537418 0.000000
4 O 1.237684 2.456048 2.992808 0.000000
5 O 1.357742 2.475940 3.499354 2.208568 0.000000
6 S 3.369550 2.785464 1.763574 4.010996 3.890123
7 C 3.489470 2.469703 3.628506 4.588775 3.680145
8 C 4.727329 3.816491 4.824033 5.904280 4.591619
9 O 3.771084 2.795350 4.007605 4.655497 4.196941
10 N 2.499880 1.431702 2.472462 3.665102 2.787951
11 H 2.120719 1.136762 2.175986 2.709365 3.193017
12 H 2.568519 2.170045 1.117516 2.589895 3.768670
13 H 3.427770 2.178035 1.118553 3.943683 4.469939
14 H 1.921080 3.303349 4.220757 2.251071 0.973472
15 H 3.152411 3.194995 2.369612 3.535324 3.537507
16 H 5.517574 4.612333 5.689565 6.631455 5.416960
17 H 4.731252 4.132122 5.215063 5.937769 4.275965
18 H 5.240450 4.157092 4.843673 6.430086 5.186616
19 H 2.862840 2.081361 2.746525 4.064005 2.834648
6 7 8 9 10
6 S 0.000000
7 C 4.396784 0.000000
8 C 5.185775 1.508949 0.000000
9 O 5.156544 1.246616 2.417636 0.000000
10 N 3.085815 1.385816 2.467594 2.288989 0.000000
11 H 3.745711 2.537976 4.037044 2.317154 2.086196
12 H 2.404194 4.520308 5.817053 4.711841 3.410620
13 H 2.314909 3.685898 4.827124 3.945676 2.809047
14 H 4.584208 4.588551 5.482959 5.002955 3.753298
15 H 1.322927 5.136875 5.990968 5.854968 3.753448
16 H 6.217279 2.146179 1.117137 2.534866 3.388637
17 H 5.366115 2.169631 1.117161 3.155791 2.778134
18 H 4.959288 2.168890 1.117399 3.131683 2.782708
19 H 2.737145 2.071295 2.614197 3.175568 0.993242
11 12 13 14 15
11 H 0.000000
12 H 2.538130 0.000000
13 H 2.432965 1.810311 0.000000
14 H 3.908482 4.284270 5.246281 0.000000
15 H 4.193297 2.518916 3.249124 3.991852 0.000000
16 H 4.600555 6.636416 5.594446 6.258082 7.038699
17 H 4.531266 6.176280 5.426244 5.092206 5.991242
18 H 4.486457 5.919730 4.696369 6.123507 5.925290
19 H 2.976430 3.737043 3.178823 3.792570 3.392450
16 17 18 19
16 H 0.000000
17 H 1.819297 0.000000
18 H 1.819206 1.820182 0.000000
19 H 3.688270 2.657855 2.706447 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.954258 1.394081 0.072830
2 6 0 -0.209574 0.243225 -0.595424
3 6 0 -1.255552 -0.806427 -1.005078
4 8 0 -1.835824 2.078875 -0.461737
5 8 0 -0.643848 1.700404 1.358627
6 16 0 -1.802631 -1.859004 0.299904
7 6 0 2.196764 -0.088507 -0.149414
8 6 0 3.228937 -0.694825 0.769238
9 8 0 2.508224 0.560552 -1.167140
10 7 0 0.866523 -0.316362 0.165267
11 1 0 0.225800 0.693590 -1.544027
12 1 0 -2.116485 -0.282449 -1.487864
13 1 0 -0.804360 -1.500142 -1.757637
14 1 0 -1.157870 2.474807 1.647987
15 1 0 -2.748838 -1.089776 0.812852
16 1 0 4.245697 -0.422600 0.394955
17 1 0 3.106555 -0.303591 1.808472
18 1 0 3.132694 -1.807972 0.784159
19 1 0 0.626919 -0.807194 0.994848
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.7586D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002413707 -0.003712204 0.005644500
2 6 -0.000832854 -0.000762996 -0.002753380
3 6 0.000766076 -0.000280423 0.000373997
4 8 -0.000435408 0.001836685 -0.003320147
5 8 -0.000354048 0.001360569 -0.001685500
6 16 0.000334308 -0.001043768 -0.000403085
7 6 -0.001526956 0.000686109 0.000078957
8 6 0.000473005 -0.000315056 0.000696540
9 8 0.000735603 0.000391778 -0.001331230
10 7 0.000026128 0.000555991 0.000037503
11 1 -0.000687689 0.000866546 0.001784231
12 1 0.000248460 0.000471730 0.000612837
13 1 -0.000917370 0.001184108 0.000183615
14 1 -0.000981388 -0.000274297 0.000718277
15 1 0.000158354 -0.000205875 -0.000928803
16 1 -0.000031182 0.000053727 0.000209604
17 1 -0.000230796 0.000001780 0.000189060
18 1 0.000290882 0.000038595 0.000345556
19 1 0.000551166 -0.000852999 -0.000452529
-------------------------------------------------------------------
Berny optimization.
DE= -2.42D-04 DEPred=-5.56D-04 R= 4.35D-01
ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00045 0.00192 0.00413 0.00603 0.00646
Eigenvalues --- 0.01371 0.01995 0.02452 0.03636 0.03933
Eigenvalues --- 0.04492 0.05051 0.05720 0.05881 0.06615
Eigenvalues --- 0.07278 0.07520 0.11600 0.13534 0.15821
Eigenvalues --- 0.15976 0.16023 0.16035 0.16113 0.17803
Eigenvalues --- 0.18429 0.19819 0.20792 0.21097 0.23333
Eigenvalues --- 0.25070 0.25235 0.25584 0.25958 0.28227
Eigenvalues --- 0.31474 0.32228 0.32239 0.32276 0.32290
Eigenvalues --- 0.32384 0.33670 0.36013 0.40655 0.45657
Eigenvalues --- 0.51070 0.52901 0.60487 0.65835 1.01201
R1 2.88181 0.00110 0.00582 -0.00289 0.00293 2.88473
R2 2.33888 -0.00376 -0.00484 0.00236 -0.00248 2.33640
R3 2.56576 -0.00009 0.00355 -0.00303 0.00052 2.56628
R4 2.90530 -0.00044 -0.00143 -0.00037 -0.00180 2.90350
R5 2.70553 0.00046 -0.00071 0.00012 -0.00059 2.70494
R6 2.14817 0.00207 0.00578 -0.00212 0.00366 2.15182
R7 3.33267 0.00182 0.00055 -0.00016 0.00039 3.33306
R8 2.11180 0.00029 0.00059 0.00029 0.00088 2.11268
R9 2.11376 0.00121 0.00267 0.00112 0.00379 2.11755
R10 1.83960 -0.00054 -0.00164 0.00075 -0.00089 1.83871
R11 2.49997 0.00005 -0.00054 0.00071 0.00017 2.50015
R12 2.85150 -0.00140 -0.00179 -0.00108 -0.00286 2.84864
R13 2.35576 -0.00108 -0.00120 0.00035 -0.00085 2.35491
R14 2.61881 0.00090 0.00067 0.00132 0.00199 2.62080
R15 2.11108 0.00009 0.00050 -0.00036 0.00014 2.11122
R16 2.11113 -0.00029 -0.00063 0.00007 -0.00057 2.11056
R17 2.11158 -0.00042 -0.00102 0.00017 -0.00085 2.11073
R18 1.87696 0.00088 0.00182 0.00003 0.00185 1.87880
A1 2.18475 0.00204 0.00792 0.00001 0.00793 2.19268
A2 2.06417 -0.00249 -0.00868 0.00036 -0.00832 2.05586
A3 2.03424 0.00045 0.00076 -0.00037 0.00039 2.03464
A4 1.87525 0.00010 -0.00186 0.00145 -0.00038 1.87487
A5 2.01437 -0.00066 0.00372 -0.00295 0.00076 2.01514
A6 1.82731 0.00012 -0.00382 -0.00014 -0.00393 1.82338
A7 1.96718 0.00057 0.00256 -0.00611 -0.00354 1.96364
A8 1.88463 -0.00040 -0.00292 0.00687 0.00398 1.88861
A9 1.88637 0.00023 0.00137 0.00205 0.00340 1.88976
A10 2.00575 0.00061 -0.00045 0.01801 0.01755 2.02330
A11 1.89561 -0.00083 -0.00405 0.00028 -0.00385 1.89176
A12 1.90526 -0.00090 -0.00092 -0.00249 -0.00335 1.90192
A13 1.93964 0.00046 0.00394 -0.00010 0.00377 1.94342
A14 1.82639 0.00028 -0.00200 -0.01469 -0.01664 1.80975
A15 1.88692 0.00041 0.00386 -0.00259 0.00126 1.88819
A16 1.91798 -0.00206 -0.00583 -0.00225 -0.00808 1.90990
A17 1.73326 0.00225 0.00433 0.00682 0.01115 1.74441
A18 2.13569 -0.00113 -0.00251 -0.00038 -0.00284 2.13286
A19 2.04013 0.00019 0.00203 -0.00173 0.00036 2.04049
A20 2.10692 0.00095 0.00063 0.00188 0.00256 2.10949
A21 1.89725 -0.00025 -0.00132 0.00038 -0.00095 1.89630
A22 1.92910 0.00002 -0.00022 -0.00049 -0.00071 1.92839
A23 1.92783 -0.00020 -0.00003 -0.00012 -0.00015 1.92768
A24 1.90290 0.00014 0.00047 0.00013 0.00060 1.90350
A25 1.90246 0.00019 0.00052 0.00007 0.00059 1.90306
A26 1.90394 0.00011 0.00060 0.00003 0.00063 1.90457
A27 2.13716 0.00055 -0.00221 0.00377 0.00152 2.13868
A28 2.04385 -0.00084 -0.00157 -0.00367 -0.00527 2.03858
A29 2.09725 0.00027 0.00483 -0.00415 0.00062 2.09787
D1 -1.04018 0.00023 0.00362 0.02152 0.02515 -1.01502
D2 3.03200 -0.00012 -0.00106 0.03068 0.02962 3.06162
D3 0.96071 -0.00011 -0.00220 0.02988 0.02767 0.98838
D4 2.09415 0.00045 0.00679 0.02065 0.02744 2.12159
D5 -0.11685 0.00010 0.00211 0.02980 0.03191 -0.08495
D6 -2.18815 0.00010 0.00098 0.02900 0.02996 -2.15819
D7 3.09524 -0.00002 0.00924 -0.02301 -0.01378 3.08146
D8 -0.05299 0.00018 0.01213 -0.02381 -0.01167 -0.06466
D9 -1.39462 0.00001 0.02210 -0.04073 -0.01865 -1.41328
D10 0.78994 0.00039 0.02374 -0.02732 -0.00358 0.78636
D11 2.84359 -0.00010 0.02555 -0.03167 -0.00612 2.83747
D12 0.84388 -0.00036 0.02740 -0.04791 -0.02052 0.82335
D13 3.02844 0.00003 0.02904 -0.03450 -0.00545 3.02299
D14 -1.20109 -0.00047 0.03085 -0.03885 -0.00799 -1.20908
D15 2.92626 0.00001 0.02871 -0.04453 -0.01582 2.91044
D16 -1.17236 0.00039 0.03035 -0.03112 -0.00075 -1.17312
D17 0.88129 -0.00010 0.03216 -0.03547 -0.00329 0.87800
D18 -1.85523 0.00027 0.01075 0.10944 0.12013 -1.73510
D19 1.17984 0.00005 0.02510 0.06551 0.09064 1.27048
D20 2.26439 0.00019 0.00799 0.11509 0.12304 2.38743
D21 -0.98372 -0.00003 0.02234 0.07115 0.09355 -0.89017
D22 0.18302 0.00018 0.00915 0.10891 0.11800 0.30102
D23 -3.06510 -0.00004 0.02349 0.06497 0.08852 -2.97658
D24 1.47922 -0.00017 -0.04429 -0.24395 -0.28816 1.19106
D25 -0.68219 0.00010 -0.04170 -0.25824 -0.29999 -0.98218
D26 -2.71472 -0.00076 -0.04704 -0.24689 -0.29397 -3.00869
D27 0.03783 -0.00030 -0.00330 -0.00097 -0.00428 0.03355
D28 2.12570 -0.00027 -0.00368 -0.00087 -0.00456 2.12114
D29 -2.04874 -0.00025 -0.00309 -0.00123 -0.00433 -2.05307
D30 -3.13533 0.00022 0.00823 -0.00905 -0.00081 -3.13615
D31 -1.04747 0.00025 0.00785 -0.00895 -0.00109 -1.04856
D32 1.06128 0.00027 0.00844 -0.00931 -0.00086 1.06042
D33 3.10027 -0.00030 -0.01077 -0.00913 -0.01995 3.08032
D34 0.06836 -0.00001 -0.02530 0.03607 0.01085 0.07921
D35 -0.07234 0.00017 0.00056 -0.01711 -0.01664 -0.08898
D36 -3.10424 0.00047 -0.01398 0.02808 0.01416 -3.09008
RMS Force 0.000846 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.466893 -0.799649 1.139646
2 6 0 -4.907456 -0.400344 0.830384
3 6 0 -5.751984 -1.683880 0.836250
4 8 0 -3.086142 -1.392925 2.155357
5 8 0 -2.512832 -0.486502 0.225364
6 16 0 -5.696416 -2.650299 -0.638154
7 6 0 -5.234203 1.749413 -0.344127
8 6 0 -5.337417 2.442019 -1.679042
9 8 0 -5.304549 2.370901 0.733712
10 7 0 -5.089904 0.370190 -0.362038
11 1 0 -5.223104 0.237351 1.719395
12 1 0 -5.466279 -2.289978 1.731183
13 1 0 -6.833777 -1.407739 0.931755
14 1 0 -1.639478 -0.745539 0.567250
15 1 0 -4.444020 -3.073682 -0.586835
16 1 0 -5.442873 3.540448 -1.504424
17 1 0 -4.419855 2.255913 -2.287993
18 1 0 -6.230222 2.075088 -2.241037
19 1 0 -4.990796 -0.111087 -1.226343
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.526535 0.000000
3 C 2.468918 1.536466 0.000000
4 O 1.236372 2.461291 2.988547 0.000000
5 O 1.358016 2.471376 3.506993 2.207976 0.000000
6 S 3.399449 2.800242 1.763780 4.024701 3.944982
7 C 3.438413 2.471375 3.667273 4.553666 3.567842
8 C 4.685325 3.815902 4.849907 5.871767 4.492358
9 O 3.687025 2.801219 4.080682 4.594430 4.027016
10 N 2.501548 1.431391 2.468491 3.668911 2.778536
11 H 2.120319 1.138696 2.179630 2.722952 3.178312
12 H 2.562916 2.166665 1.117983 2.578697 3.773972
13 H 3.427667 2.176197 1.120559 3.942359 4.474175
14 H 1.915727 3.296677 4.226765 2.243663 0.973002
15 H 3.017739 3.061049 2.380649 3.491188 3.329063
16 H 5.452710 4.611707 5.733054 6.579236 5.271967
17 H 4.689703 4.125255 5.201676 5.902217 4.180256
18 H 5.227726 4.160661 4.881419 6.421887 5.144304
19 H 2.897292 2.078639 2.703215 4.087384 2.896324
6 7 8 9 10
6 S 0.000000
7 C 4.433684 0.000000
8 C 5.209993 1.507433 0.000000
9 O 5.219964 1.246167 2.414026 0.000000
10 N 3.093130 1.386867 2.467435 2.291197 0.000000
11 H 3.757736 2.558237 4.052530 2.351646 2.089916
12 H 2.407603 4.547246 5.834212 4.769161 3.405837
13 H 2.302642 3.762196 4.886306 4.081161 2.806426
14 H 4.641104 4.469613 5.374115 4.813799 3.743510
15 H 1.323020 4.893419 5.693332 5.668143 3.511119
16 H 6.256201 2.144210 1.117210 2.529076 3.388239
17 H 5.331274 2.167562 1.116860 3.150652 2.777448
18 H 5.018313 2.167115 1.116950 3.129458 2.781662
19 H 2.700270 2.073407 2.615996 3.178132 0.994220
11 12 13 14 15
11 H 0.000000
12 H 2.539028 0.000000
13 H 2.433304 1.813142 0.000000
14 H 3.890486 4.287707 5.249011 0.000000
15 H 4.109576 2.651870 3.285182 3.823300 0.000000
16 H 4.620796 6.668100 5.688069 6.093220 6.751770
17 H 4.558395 6.157426 5.442071 4.989151 5.594561
18 H 4.480690 5.951129 4.749839 6.075965 5.695326
19 H 2.975356 3.704133 3.120139 3.853678 3.079757
16 17 18 19
16 H 0.000000
17 H 1.819499 0.000000
18 H 1.819284 1.819980 0.000000
19 H 3.689907 2.656269 2.710193 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.868130 1.422199 0.081048
2 6 0 -0.220065 0.230021 -0.618261
3 6 0 -1.343178 -0.748234 -0.995569
4 8 0 -1.740096 2.153720 -0.401827
5 8 0 -0.464308 1.711055 1.345048
6 16 0 -1.910659 -1.806262 0.296507
7 6 0 2.178119 -0.153994 -0.161163
8 6 0 3.188719 -0.830223 0.729767
9 8 0 2.515274 0.574735 -1.114165
10 7 0 0.840164 -0.405081 0.103846
11 1 0 0.211657 0.663632 -1.578587
12 1 0 -2.184975 -0.163523 -1.442088
13 1 0 -0.960900 -1.459701 -1.772313
14 1 0 -0.911927 2.518930 1.651167
15 1 0 -2.493054 -0.915310 1.082257
16 1 0 4.213111 -0.530036 0.400119
17 1 0 3.042138 -0.520308 1.792707
18 1 0 3.092971 -1.940602 0.655821
19 1 0 0.580633 -0.952024 0.892497
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4209D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000739427 -0.002398874 0.003468558
2 6 -0.000480890 -0.000895614 -0.001973091
3 6 -0.000687610 0.000090623 0.000719284
4 8 -0.000436183 0.001261151 -0.001646320
5 8 0.000522945 0.000554367 -0.000848727
6 16 0.001195793 0.000452575 -0.000632311
7 6 -0.000627784 0.000120972 0.000600080
8 6 0.000154107 -0.000056321 -0.000135377
9 8 0.000433302 -0.000346765 -0.000507346
10 7 -0.000603588 0.001006168 0.000121847
11 1 -0.000414425 0.000351829 0.000371701
12 1 0.000471946 -0.000004416 0.000063412
13 1 -0.000357598 0.000376390 0.000512148
14 1 0.000139560 -0.000130149 -0.000112513
15 1 -0.000325513 -0.000481259 0.000265194
16 1 -0.000023519 0.000126179 0.000049398
17 1 -0.000056173 0.000072632 -0.000007750
18 1 0.000068230 0.000018337 0.000027387
19 1 0.000287973 -0.000117827 -0.000335573
-------------------------------------------------------------------
Berny optimization.
DE= -2.46D-05 DEPred=-2.96D-04 R= 8.30D-02
ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00104 0.00296 0.00380 0.00592 0.00646
Eigenvalues --- 0.01263 0.01951 0.02461 0.03632 0.03955
Eigenvalues --- 0.04487 0.05130 0.05660 0.05871 0.06593
Eigenvalues --- 0.07284 0.07528 0.11833 0.13657 0.15769
Eigenvalues --- 0.15918 0.16011 0.16039 0.16114 0.17437
Eigenvalues --- 0.18514 0.19505 0.20818 0.21115 0.23304
Eigenvalues --- 0.25051 0.25291 0.25643 0.25961 0.28178
Eigenvalues --- 0.31495 0.32216 0.32240 0.32279 0.32290
Eigenvalues --- 0.32378 0.33731 0.35971 0.39212 0.45622
Eigenvalues --- 0.51061 0.52599 0.60264 0.65900 1.01361
DidBck=T Rises=F RFO-DIIS coefs: 0.50359 0.49641
R1 2.88473 0.00127 -0.00145 0.00338 0.00193 2.88666
R2 2.33640 -0.00209 0.00123 -0.00310 -0.00187 2.33454
R3 2.56628 0.00121 -0.00026 0.00196 0.00170 2.56798
R4 2.90350 -0.00052 0.00089 -0.00147 -0.00058 2.90292
R5 2.70494 0.00065 0.00029 0.00037 0.00066 2.70560
R6 2.15182 0.00060 -0.00181 0.00373 0.00192 2.15374
R7 3.33306 0.00035 -0.00019 0.00321 0.00302 3.33608
R8 2.11268 0.00017 -0.00044 0.00047 0.00003 2.11272
R9 2.11755 0.00048 -0.00188 0.00185 -0.00003 2.11752
R10 1.83871 0.00012 0.00044 -0.00059 -0.00014 1.83856
R11 2.50015 -0.00014 -0.00009 -0.00033 -0.00041 2.49973
R12 2.84864 0.00012 0.00142 -0.00129 0.00013 2.84877
R13 2.35491 -0.00064 0.00042 -0.00081 -0.00039 2.35453
R14 2.62080 -0.00006 -0.00099 0.00011 -0.00087 2.61993
R15 2.11122 0.00013 -0.00007 0.00039 0.00032 2.11154
R16 2.11056 -0.00005 0.00028 -0.00044 -0.00015 2.11040
R17 2.11073 -0.00007 0.00042 -0.00062 -0.00019 2.11054
R18 1.87880 0.00038 -0.00092 0.00094 0.00002 1.87882
A1 2.19268 0.00058 -0.00394 0.00619 0.00225 2.19493
A2 2.05586 -0.00074 0.00413 -0.00691 -0.00278 2.05308
A3 2.03464 0.00017 -0.00020 0.00073 0.00054 2.03517
A4 1.87487 -0.00052 0.00019 0.00082 0.00100 1.87588
A5 2.01514 0.00027 -0.00038 0.00000 -0.00038 2.01475
A6 1.82338 0.00019 0.00195 -0.00066 0.00128 1.82467
A7 1.96364 0.00060 0.00176 0.00298 0.00474 1.96838
A8 1.88861 -0.00015 -0.00197 -0.00294 -0.00491 1.88369
A9 1.88976 -0.00045 -0.00169 -0.00073 -0.00242 1.88735
A10 2.02330 -0.00112 -0.00871 -0.00164 -0.01036 2.01294
A11 1.89176 0.00020 0.00191 -0.00274 -0.00081 1.89095
A12 1.90192 -0.00023 0.00166 -0.00381 -0.00215 1.89977
A13 1.94342 0.00021 -0.00187 0.00224 0.00036 1.94377
A14 1.80975 0.00097 0.00826 0.00442 0.01266 1.82241
A15 1.88819 0.00003 -0.00063 0.00192 0.00129 1.88947
A16 1.90990 0.00020 0.00401 -0.00315 0.00086 1.91076
A17 1.74441 0.00014 -0.00554 0.00511 -0.00043 1.74398
A18 2.13286 -0.00007 0.00141 -0.00160 -0.00020 2.13266
A19 2.04049 0.00035 -0.00018 0.00123 0.00105 2.04154
A20 2.10949 -0.00028 -0.00127 0.00057 -0.00071 2.10878
A21 1.89630 -0.00007 0.00047 -0.00084 -0.00037 1.89593
A22 1.92839 0.00011 0.00035 0.00012 0.00047 1.92886
A23 1.92768 0.00000 0.00007 -0.00008 -0.00001 1.92767
A24 1.90350 -0.00003 -0.00030 0.00022 -0.00007 1.90343
A25 1.90306 0.00001 -0.00029 0.00029 0.00000 1.90305
A26 1.90457 -0.00003 -0.00031 0.00029 -0.00002 1.90455
A27 2.13868 -0.00050 -0.00075 -0.00143 -0.00214 2.13654
A28 2.03858 0.00027 0.00262 -0.00106 0.00160 2.04017
A29 2.09787 0.00021 -0.00031 0.00207 0.00181 2.09968
D1 -1.01502 0.00017 -0.01249 0.02264 0.01015 -1.00487
D2 3.06162 -0.00042 -0.01470 0.01799 0.00329 3.06491
D3 0.98838 -0.00014 -0.01374 0.01935 0.00562 0.99400
D4 2.12159 0.00028 -0.01362 0.02821 0.01458 2.13618
D5 -0.08495 -0.00031 -0.01584 0.02355 0.00772 -0.07723
D6 -2.15819 -0.00003 -0.01487 0.02492 0.01005 -2.14815
D7 3.08146 0.00008 0.00684 0.00275 0.00959 3.09105
D8 -0.06466 0.00018 0.00579 0.00782 0.01361 -0.05104
D9 -1.41328 0.00018 0.00926 0.00597 0.01523 -1.39805
D10 0.78636 -0.00022 0.00178 0.00543 0.00721 0.79357
D11 2.83747 -0.00020 0.00304 0.00408 0.00711 2.84458
D12 0.82335 0.00057 0.01019 0.00877 0.01896 0.84232
D13 3.02299 0.00017 0.00271 0.00823 0.01095 3.03393
D14 -1.20908 0.00020 0.00397 0.00688 0.01084 -1.19824
D15 2.91044 0.00028 0.00785 0.00774 0.01559 2.92603
D16 -1.17312 -0.00012 0.00037 0.00720 0.00758 -1.16554
D17 0.87800 -0.00009 0.00163 0.00584 0.00747 0.88547
D18 -1.73510 0.00005 -0.05963 -0.01200 -0.07162 -1.80673
D19 1.27048 -0.00006 -0.04500 -0.01545 -0.06046 1.21003
D20 2.38743 0.00002 -0.06108 -0.01567 -0.07674 2.31069
D21 -0.89017 -0.00009 -0.04644 -0.01912 -0.06557 -0.95574
D22 0.30102 0.00013 -0.05858 -0.01335 -0.07192 0.22910
D23 -2.97658 0.00003 -0.04394 -0.01680 -0.06075 -3.03733
D24 1.19106 0.00044 0.14305 0.03100 0.17403 1.36509
D25 -0.98218 0.00088 0.14892 0.03417 0.18312 -0.79905
D26 -3.00869 0.00021 0.14593 0.02844 0.17435 -2.83434
D27 0.03355 -0.00013 0.00212 -0.00591 -0.00379 0.02976
D28 2.12114 -0.00014 0.00226 -0.00608 -0.00382 2.11732
D29 -2.05307 -0.00010 0.00215 -0.00569 -0.00355 -2.05662
D30 -3.13615 0.00008 0.00040 0.00197 0.00237 -3.13377
D31 -1.04856 0.00007 0.00054 0.00179 0.00234 -1.04622
D32 1.06042 0.00011 0.00043 0.00218 0.00261 1.06303
D33 3.08032 -0.00005 0.00990 -0.00504 0.00488 3.08520
D34 0.07921 0.00006 -0.00539 -0.00122 -0.00662 0.07259
D35 -0.08898 0.00016 0.00826 0.00269 0.01096 -0.07802
D36 -3.09008 0.00027 -0.00703 0.00650 -0.00054 -3.09063
RMS Force 0.000448 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.449505 -0.811437 1.125468
2 6 0 -4.885364 -0.392682 0.815015
3 6 0 -5.748731 -1.663234 0.823990
4 8 0 -3.076214 -1.415656 2.136281
5 8 0 -2.490497 -0.496840 0.215534
6 16 0 -5.677150 -2.635551 -0.647753
7 6 0 -5.265046 1.754906 -0.344190
8 6 0 -5.353721 2.463193 -1.671982
9 8 0 -5.396070 2.356410 0.739067
10 7 0 -5.055520 0.384775 -0.375148
11 1 0 -5.195327 0.248392 1.704896
12 1 0 -5.476833 -2.267031 1.724784
13 1 0 -6.826192 -1.368154 0.911275
14 1 0 -1.620910 -0.775790 0.551077
15 1 0 -4.519660 -3.247846 -0.460363
16 1 0 -5.514384 3.553060 -1.485127
17 1 0 -4.408740 2.327998 -2.251573
18 1 0 -6.209509 2.066025 -2.269671
19 1 0 -4.908828 -0.080837 -1.241278
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527556 0.000000
3 C 2.470402 1.536160 0.000000
4 O 1.235383 2.462772 2.987599 0.000000
5 O 1.358914 2.470954 3.513799 2.208293 0.000000
6 S 3.381435 2.792325 1.765376 4.000482 3.933714
7 C 3.470186 2.469827 3.644486 4.582159 3.616872
8 C 4.709030 3.815827 4.838731 5.893673 4.530183
9 O 3.738137 2.797158 4.035979 4.643535 4.105785
10 N 2.502410 1.431740 2.472411 3.669670 2.775877
11 H 2.122939 1.139711 2.176365 2.728697 3.176425
12 H 2.566708 2.165803 1.118001 2.580144 3.785448
13 H 3.428969 2.174311 1.120542 3.945280 4.476773
14 H 1.917017 3.297437 4.230950 2.245041 0.972926
15 H 3.097770 3.148379 2.381423 3.490418 3.484591
16 H 5.488876 4.610335 5.709349 6.614182 5.332713
17 H 4.709627 4.127133 5.213886 5.919783 4.212597
18 H 5.236829 4.160996 4.867282 6.430556 5.155149
19 H 2.874871 2.079937 2.733999 4.067938 2.853714
6 7 8 9 10
6 S 0.000000
7 C 4.420191 0.000000
8 C 5.210647 1.507503 0.000000
9 O 5.188637 1.245962 2.413784 0.000000
10 N 3.095659 1.386405 2.467899 2.290152 0.000000
11 H 3.752898 2.544248 4.041502 2.327416 2.089194
12 H 2.409329 4.527856 5.824792 4.728040 3.408708
13 H 2.314554 3.710374 4.849805 3.993405 2.804090
14 H 4.620496 4.526107 5.419122 4.908956 3.741838
15 H 1.322802 5.059310 5.897427 5.797794 3.672920
16 H 6.247127 2.144123 1.117379 2.528440 3.388309
17 H 5.368233 2.167903 1.116778 3.149532 2.777663
18 H 5.001883 2.167091 1.116847 3.130258 2.783435
19 H 2.732975 2.074032 2.618306 3.177946 0.994230
11 12 13 14 15
11 H 0.000000
12 H 2.531204 0.000000
13 H 2.429563 1.813986 0.000000
14 H 3.893161 4.297619 5.251247 0.000000
15 H 4.167560 2.579350 3.276389 3.941677 0.000000
16 H 4.604224 6.646683 5.628670 6.167999 6.949240
17 H 4.538406 6.169808 5.432239 5.025967 5.857540
18 H 4.486596 5.938675 4.721472 6.089973 5.862287
19 H 2.978325 3.728216 3.157048 3.808661 3.285000
16 17 18 19
16 H 0.000000
17 H 1.819523 0.000000
18 H 1.819336 1.819815 0.000000
19 H 3.692068 2.659562 2.712633 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.913112 1.409020 0.070899
2 6 0 -0.213066 0.231087 -0.604257
3 6 0 -1.295839 -0.784696 -0.998686
4 8 0 -1.802390 2.104385 -0.430920
5 8 0 -0.531775 1.728111 1.335578
6 16 0 -1.865580 -1.826870 0.307385
7 6 0 2.189098 -0.129296 -0.157291
8 6 0 3.213581 -0.753518 0.755587
9 8 0 2.511484 0.545464 -1.153878
10 7 0 0.855464 -0.359862 0.143341
11 1 0 0.223426 0.668252 -1.562016
12 1 0 -2.141366 -0.230253 -1.475764
13 1 0 -0.869399 -1.493061 -1.754982
14 1 0 -1.017069 2.517827 1.631250
15 1 0 -2.676565 -0.988227 0.930911
16 1 0 4.232671 -0.473848 0.392577
17 1 0 3.084231 -0.382328 1.800900
18 1 0 3.116721 -1.866130 0.747809
19 1 0 0.605862 -0.862528 0.964023
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.7189D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000068124 -0.000403976 0.000576740
2 6 0.000128961 -0.000203348 -0.000675792
3 6 0.000116547 -0.000247236 0.000106791
4 8 -0.000057820 0.000128172 -0.000223138
5 8 -0.000063947 0.000258371 -0.000193280
6 16 0.000131403 0.000114143 0.000043743
7 6 0.000146978 -0.000028262 -0.000203322
8 6 -0.000039105 -0.000008517 -0.000038282
9 8 0.000117551 0.000285753 0.000151965
10 7 -0.000572583 -0.000019823 0.000146952
11 1 -0.000128684 0.000108171 0.000264854
12 1 0.000050941 0.000049203 0.000010311
13 1 -0.000087057 0.000053917 -0.000017528
14 1 0.000015242 -0.000062589 0.000026454
15 1 -0.000086404 -0.000014157 0.000017991
16 1 -0.000016711 0.000032826 0.000019649
17 1 -0.000012689 0.000024003 0.000010707
18 1 0.000031311 0.000000147 -0.000009234
19 1 0.000257940 -0.000066797 -0.000015581
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 11 12 13 14 15
DE= -1.64D-04 DEPred=-1.69D-04 R= 9.71D-01
ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00116 0.00315 0.00414 0.00557 0.00645
Eigenvalues --- 0.01268 0.01972 0.02443 0.03635 0.03885
Eigenvalues --- 0.04546 0.05099 0.05727 0.05890 0.06612
Eigenvalues --- 0.07280 0.07531 0.11638 0.13628 0.15812
Eigenvalues --- 0.15972 0.16017 0.16072 0.16114 0.17454
Eigenvalues --- 0.18623 0.19779 0.20840 0.21158 0.23220
Eigenvalues --- 0.25020 0.25389 0.25626 0.25957 0.26969
Eigenvalues --- 0.31461 0.31981 0.32237 0.32265 0.32290
Eigenvalues --- 0.32303 0.33041 0.36108 0.39708 0.45670
Eigenvalues --- 0.50950 0.52741 0.60158 0.65727 1.01007
En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13
DidBck=F Rises=F RFO-DIIS coefs: 1.08958 -0.02516 -0.06443
R1 2.88666 0.00002 0.00036 0.00004 0.00040 2.88706
R2 2.33454 -0.00026 -0.00033 -0.00011 -0.00044 2.33410
R3 2.56798 0.00012 0.00019 0.00004 0.00022 2.56820
R4 2.90292 -0.00003 -0.00017 -0.00067 -0.00084 2.90208
R5 2.70560 0.00008 0.00002 -0.00037 -0.00035 2.70525
R6 2.15374 0.00030 0.00041 0.00041 0.00082 2.15456
R7 3.33608 -0.00010 0.00030 -0.00068 -0.00038 3.33570
R8 2.11272 -0.00001 0.00006 -0.00014 -0.00008 2.11263
R9 2.11752 0.00010 0.00024 0.00000 0.00024 2.11776
R10 1.83856 0.00004 -0.00007 0.00021 0.00014 1.83870
R11 2.49973 -0.00007 -0.00003 -0.00020 -0.00023 2.49950
R12 2.84877 0.00004 -0.00017 0.00038 0.00021 2.84898
R13 2.35453 0.00026 -0.00009 0.00031 0.00022 2.35474
R14 2.61993 0.00027 0.00005 0.00012 0.00017 2.62010
R15 2.11154 0.00004 0.00004 0.00011 0.00015 2.11169
R16 2.11040 -0.00002 -0.00005 -0.00002 -0.00007 2.11034
R17 2.11054 -0.00002 -0.00007 0.00001 -0.00006 2.11047
R18 1.87882 0.00008 0.00012 0.00010 0.00022 1.87904
A1 2.19493 0.00020 0.00071 0.00046 0.00117 2.19610
A2 2.05308 -0.00034 -0.00078 -0.00092 -0.00171 2.05137
A3 2.03517 0.00014 0.00007 0.00046 0.00054 2.03571
A4 1.87588 -0.00011 0.00007 -0.00033 -0.00026 1.87562
A5 2.01475 -0.00004 0.00001 0.00008 0.00009 2.01484
A6 1.82467 0.00003 -0.00014 0.00009 -0.00005 1.82462
A7 1.96838 0.00017 0.00020 0.00016 0.00035 1.96873
A8 1.88369 -0.00005 -0.00018 -0.00018 -0.00037 1.88332
A9 1.88735 -0.00001 0.00000 0.00017 0.00017 1.88752
A10 2.01294 -0.00011 0.00020 0.00036 0.00056 2.01350
A11 1.89095 -0.00001 -0.00032 0.00010 -0.00023 1.89072
A12 1.89977 -0.00002 -0.00041 -0.00053 -0.00094 1.89883
A13 1.94377 0.00007 0.00028 0.00044 0.00072 1.94449
A14 1.82241 0.00005 0.00006 -0.00095 -0.00088 1.82152
A15 1.88947 0.00003 0.00020 0.00055 0.00074 1.89021
A16 1.91076 -0.00007 -0.00044 0.00032 -0.00012 1.91063
A17 1.74398 0.00000 0.00068 -0.00032 0.00036 1.74434
A18 2.13266 -0.00018 -0.00020 -0.00046 -0.00066 2.13200
A19 2.04154 -0.00002 0.00012 -0.00022 -0.00010 2.04144
A20 2.10878 0.00019 0.00010 0.00066 0.00076 2.10954
A21 1.89593 -0.00003 -0.00009 -0.00015 -0.00025 1.89569
A22 1.92886 0.00001 0.00000 -0.00001 -0.00001 1.92885
A23 1.92767 0.00002 -0.00001 0.00031 0.00030 1.92797
A24 1.90343 0.00000 0.00003 -0.00009 -0.00006 1.90337
A25 1.90305 0.00000 0.00004 0.00003 0.00006 1.90312
A26 1.90455 -0.00001 0.00004 -0.00009 -0.00006 1.90449
A27 2.13654 0.00030 -0.00009 0.00108 0.00094 2.13748
A28 2.04017 -0.00023 -0.00020 -0.00171 -0.00195 2.03822
A29 2.09968 -0.00009 0.00020 -0.00107 -0.00091 2.09877
D1 -1.00487 0.00008 0.00253 0.00854 0.01107 -0.99379
D2 3.06491 -0.00002 0.00220 0.00855 0.01075 3.07566
D3 0.99400 -0.00001 0.00229 0.00824 0.01052 1.00452
D4 2.13618 0.00012 0.00307 0.01029 0.01336 2.14954
D5 -0.07723 0.00002 0.00275 0.01029 0.01304 -0.06419
D6 -2.14815 0.00003 0.00283 0.00998 0.01281 -2.13533
D7 3.09105 0.00002 -0.00003 -0.00043 -0.00045 3.09059
D8 -0.05104 0.00005 0.00047 0.00116 0.00162 -0.04942
D9 -1.39805 0.00000 0.00016 0.00238 0.00254 -1.39550
D10 0.79357 0.00000 0.00042 0.00331 0.00373 0.79730
D11 2.84458 0.00001 0.00024 0.00373 0.00397 2.84856
D12 0.84232 -0.00001 0.00038 0.00234 0.00271 0.84503
D13 3.03393 -0.00002 0.00063 0.00327 0.00390 3.03784
D14 -1.19824 0.00000 0.00046 0.00369 0.00415 -1.19409
D15 2.92603 0.00004 0.00038 0.00252 0.00289 2.92892
D16 -1.16554 0.00004 0.00063 0.00345 0.00408 -1.16146
D17 0.88547 0.00006 0.00046 0.00387 0.00433 0.88980
D18 -1.80673 0.00015 0.00132 0.02153 0.02285 -1.78387
D19 1.21003 -0.00002 0.00042 0.00596 0.00639 1.21641
D20 2.31069 0.00019 0.00105 0.02179 0.02284 2.33353
D21 -0.95574 0.00002 0.00015 0.00621 0.00637 -0.94937
D22 0.22910 0.00016 0.00116 0.02181 0.02297 0.25207
D23 -3.03733 -0.00001 0.00026 0.00624 0.00650 -3.03083
D24 1.36509 0.00005 -0.00297 0.01196 0.00899 1.37408
D25 -0.79905 0.00010 -0.00292 0.01118 0.00826 -0.79080
D26 -2.83434 0.00000 -0.00332 0.01086 0.00753 -2.82680
D27 0.02976 -0.00004 -0.00061 -0.00308 -0.00370 0.02606
D28 2.11732 -0.00005 -0.00064 -0.00329 -0.00393 2.11339
D29 -2.05662 -0.00004 -0.00060 -0.00321 -0.00381 -2.06042
D30 -3.13377 0.00001 0.00016 -0.00401 -0.00385 -3.13763
D31 -1.04622 0.00000 0.00014 -0.00422 -0.00408 -1.05030
D32 1.06303 0.00001 0.00018 -0.00414 -0.00396 1.05907
D33 3.08520 -0.00002 -0.00085 -0.00284 -0.00369 3.08152
D34 0.07259 0.00016 0.00011 0.01329 0.01340 0.08599
D35 -0.07802 0.00001 -0.00009 -0.00377 -0.00386 -0.08187
D36 -3.09063 0.00020 0.00086 0.01236 0.01323 -3.07740
Maximum Force 0.000339 0.000450 YES
RMS Force 0.000111 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.453974 -0.808298 1.122911
2 6 0 -4.892263 -0.395495 0.814709
3 6 0 -5.749425 -1.669709 0.823472
4 8 0 -3.077085 -1.421473 2.126686
5 8 0 -2.496666 -0.473443 0.218255
6 16 0 -5.672757 -2.642762 -0.647287
7 6 0 -5.256782 1.755923 -0.343448
8 6 0 -5.348331 2.463111 -1.671755
9 8 0 -5.368629 2.361929 0.739582
10 7 0 -5.067428 0.382758 -0.373985
11 1 0 -5.204188 0.242967 1.706334
12 1 0 -5.476143 -2.271092 1.725406
13 1 0 -6.828280 -1.378545 0.908308
14 1 0 -1.625106 -0.749839 0.550999
15 1 0 -4.518318 -3.258636 -0.453758
16 1 0 -5.495382 3.555018 -1.485141
17 1 0 -4.409558 2.316713 -2.258598
18 1 0 -6.213108 2.074676 -2.262138
19 1 0 -4.924778 -0.084102 -1.240249
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527766 0.000000
3 C 2.469977 1.535716 0.000000
4 O 1.235150 2.463491 2.983520 0.000000
5 O 1.359032 2.469963 3.518207 2.208565 0.000000
6 S 3.379624 2.792277 1.765175 3.990487 3.942419
7 C 3.460571 2.470384 3.652308 4.576952 3.592189
8 C 4.701155 3.816035 4.844299 5.888693 4.508601
9 O 3.723330 2.799278 4.050450 4.635663 4.069311
10 N 2.502507 1.431556 2.472174 3.670160 2.773562
11 H 2.123391 1.140143 2.176019 2.733427 3.171482
12 H 2.567477 2.165214 1.117958 2.576501 3.792141
13 H 3.428874 2.173318 1.120670 3.944332 4.478645
14 H 1.917097 3.296880 4.234432 2.245468 0.973001
15 H 3.102075 3.153794 2.381518 3.480088 3.506562
16 H 5.477938 4.610815 5.717692 6.607490 5.303051
17 H 4.702492 4.127261 5.214015 5.914409 4.192722
18 H 5.232868 4.160933 4.874055 6.428023 5.143656
19 H 2.876152 2.078671 2.730043 4.066791 2.859117
6 7 8 9 10
6 S 0.000000
7 C 4.428745 0.000000
8 C 5.217732 1.507613 0.000000
9 O 5.202195 1.246076 2.413544 0.000000
10 N 3.097562 1.386495 2.467991 2.290823 0.000000
11 H 3.753202 2.548217 4.044911 2.334877 2.089491
12 H 2.409661 4.532673 5.828355 4.737963 3.408432
13 H 2.313732 3.723088 4.858528 4.018730 2.801261
14 H 4.626287 4.501994 5.396859 4.871615 3.740047
15 H 1.322681 5.069842 5.908538 5.808428 3.683427
16 H 6.256671 2.144093 1.117456 2.527631 3.388369
17 H 5.365481 2.167965 1.116742 3.148165 2.779341
18 H 5.015371 2.167380 1.116813 3.131450 2.782138
19 H 2.730900 2.073686 2.617994 3.178019 0.994345
11 12 13 14 15
11 H 0.000000
12 H 2.528797 0.000000
13 H 2.429778 1.814542 0.000000
14 H 3.889768 4.303944 5.253186 0.000000
15 H 4.171048 2.577097 3.275041 3.959075 0.000000
16 H 4.608686 6.652183 5.643160 6.136505 6.960192
17 H 4.544507 6.169104 5.434560 5.005072 5.861210
18 H 4.485738 5.943848 4.728097 6.077942 5.881052
19 H 2.977818 3.725861 3.148841 3.813085 3.295670
16 17 18 19
16 H 0.000000
17 H 1.819519 0.000000
18 H 1.819413 1.819722 0.000000
19 H 3.691714 2.658270 2.713738 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.895601 1.412153 0.072253
2 6 0 -0.213959 0.226422 -0.608537
3 6 0 -1.311361 -0.775055 -0.997353
4 8 0 -1.786898 2.112776 -0.417963
5 8 0 -0.490086 1.733188 1.329020
6 16 0 -1.889436 -1.809194 0.311169
7 6 0 2.186976 -0.143335 -0.159545
8 6 0 3.207212 -0.780978 0.748985
9 8 0 2.514889 0.545648 -1.144674
10 7 0 0.851887 -0.378185 0.131582
11 1 0 0.221724 0.659476 -1.569043
12 1 0 -2.150977 -0.209841 -1.472125
13 1 0 -0.896181 -1.489920 -1.753986
14 1 0 -0.964506 2.527627 1.629888
15 1 0 -2.695686 -0.963685 0.931298
16 1 0 4.228044 -0.499307 0.392234
17 1 0 3.075681 -0.421831 1.798188
18 1 0 3.107887 -1.893166 0.727896
19 1 0 0.598945 -0.883090 0.950003
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4567D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000012801 0.000050745 0.000138336
2 6 0.000380231 0.000034289 -0.000126948
3 6 -0.000249769 -0.000190614 0.000029102
4 8 0.000052988 -0.000112688 0.000058655
5 8 0.000096727 0.000060237 0.000024290
6 16 0.000155853 0.000082841 -0.000018108
7 6 0.000306313 0.000246693 0.000032323
8 6 -0.000095045 0.000007025 0.000007049
9 8 0.000045709 -0.000037863 -0.000050078
10 7 -0.000814509 -0.000136809 -0.000100462
11 1 0.000007236 0.000044394 0.000010920
12 1 0.000038797 0.000009142 0.000003476
13 1 -0.000092024 -0.000019318 0.000074170
14 1 -0.000039477 -0.000018539 -0.000014942
15 1 -0.000040627 -0.000016863 0.000016982
16 1 -0.000012872 -0.000007922 0.000000261
17 1 0.000010877 0.000007923 0.000023391
18 1 0.000017882 -0.000002725 -0.000012454
19 1 0.000218910 0.000000051 -0.000095963
-------------------------------------------------------------------
Berny optimization.
16
DE= -1.95D-05 DEPred=-1.13D-05 R= 1.72D+00
ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00089 0.00175 0.00355 0.00443 0.00645
Eigenvalues --- 0.01065 0.01986 0.02420 0.03655 0.03959
Eigenvalues --- 0.04637 0.05121 0.05722 0.05910 0.06638
Eigenvalues --- 0.07279 0.07533 0.11687 0.13630 0.15746
Eigenvalues --- 0.15978 0.16022 0.16122 0.16201 0.17656
Eigenvalues --- 0.18550 0.19919 0.21127 0.21370 0.23983
Eigenvalues --- 0.25351 0.25642 0.25879 0.26048 0.29423
Eigenvalues --- 0.31622 0.32232 0.32252 0.32290 0.32294
Eigenvalues --- 0.32828 0.34990 0.36130 0.41682 0.45640
Eigenvalues --- 0.51631 0.53139 0.60666 0.65470 1.03951
En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13
DidBck=F Rises=F RFO-DIIS coefs: 2.75074 -1.63127 -0.05980 -0.05967
R1 2.88706 0.00016 0.00110 0.00016 0.00126 2.88832
R2 2.33410 0.00012 -0.00114 0.00024 -0.00091 2.33319
R3 2.56820 0.00004 0.00062 0.00005 0.00068 2.56888
R4 2.90208 0.00022 -0.00164 0.00063 -0.00102 2.90107
R5 2.70525 0.00024 -0.00056 0.00051 -0.00005 2.70520
R6 2.15456 0.00003 0.00188 -0.00025 0.00163 2.15619
R7 3.33570 -0.00003 -0.00028 -0.00002 -0.00030 3.33540
R8 2.11263 0.00001 -0.00009 0.00007 -0.00002 2.11262
R9 2.11776 0.00009 0.00065 0.00047 0.00111 2.11887
R10 1.83870 -0.00004 0.00018 -0.00010 0.00008 1.83878
R11 2.49950 -0.00003 -0.00044 -0.00033 -0.00077 2.49874
R12 2.84898 -0.00001 0.00021 -0.00016 0.00004 2.84902
R13 2.35474 -0.00007 0.00028 -0.00026 0.00002 2.35476
R14 2.62010 0.00017 0.00031 0.00052 0.00083 2.62093
R15 2.11169 -0.00001 0.00030 -0.00006 0.00024 2.11193
R16 2.11034 0.00000 -0.00017 -0.00001 -0.00018 2.11015
R17 2.11047 -0.00001 -0.00019 0.00000 -0.00018 2.11029
R18 1.87904 0.00011 0.00049 0.00044 0.00093 1.87997
A1 2.19610 0.00001 0.00279 0.00143 0.00422 2.20032
A2 2.05137 0.00004 -0.00382 -0.00103 -0.00486 2.04651
A3 2.03571 -0.00005 0.00103 -0.00041 0.00060 2.03631
A4 1.87562 -0.00006 -0.00036 0.00162 0.00126 1.87687
A5 2.01484 0.00019 0.00016 0.00284 0.00300 2.01784
A6 1.82462 -0.00007 -0.00016 -0.00158 -0.00174 1.82288
A7 1.96873 -0.00008 0.00097 -0.00186 -0.00089 1.96783
A8 1.88332 0.00005 -0.00099 0.00074 -0.00026 1.88307
A9 1.88752 -0.00004 0.00021 -0.00185 -0.00163 1.88588
A10 2.01350 -0.00026 0.00079 -0.00152 -0.00073 2.01277
A11 1.89072 0.00003 -0.00072 -0.00039 -0.00111 1.88961
A12 1.89883 0.00010 -0.00209 0.00049 -0.00160 1.89723
A13 1.94449 0.00008 0.00152 -0.00064 0.00088 1.94537
A14 1.82152 0.00010 -0.00103 0.00219 0.00116 1.82268
A15 1.89021 -0.00004 0.00153 0.00006 0.00159 1.89180
A16 1.91063 -0.00002 -0.00059 0.00001 -0.00059 1.91005
A17 1.74434 -0.00001 0.00124 0.00054 0.00178 1.74612
A18 2.13200 -0.00001 -0.00135 0.00023 -0.00112 2.13088
A19 2.04144 0.00005 -0.00004 0.00027 0.00023 2.04166
A20 2.10954 -0.00004 0.00140 -0.00061 0.00079 2.11033
A21 1.89569 0.00000 -0.00053 0.00004 -0.00049 1.89520
A22 1.92885 -0.00003 0.00000 -0.00062 -0.00062 1.92823
A23 1.92797 0.00002 0.00052 0.00051 0.00102 1.92900
A24 1.90337 0.00001 -0.00007 -0.00006 -0.00013 1.90324
A25 1.90312 0.00000 0.00015 0.00006 0.00021 1.90333
A26 1.90449 0.00000 -0.00006 0.00007 0.00000 1.90450
A27 2.13748 -0.00009 0.00149 -0.00293 -0.00227 2.13521
A28 2.03822 0.00005 -0.00353 -0.00069 -0.00506 2.03317
A29 2.09877 0.00001 -0.00134 -0.00165 -0.00383 2.09494
D1 -0.99379 0.00004 0.02210 0.04126 0.06336 -0.93043
D2 3.07566 0.00005 0.02098 0.04027 0.06125 3.13692
D3 1.00452 0.00004 0.02075 0.04206 0.06280 1.06732
D4 2.14954 0.00003 0.02677 0.04477 0.07155 2.22109
D5 -0.06419 0.00004 0.02566 0.04379 0.06944 0.00525
D6 -2.13533 0.00003 0.02542 0.04557 0.07099 -2.06434
D7 3.09059 0.00003 -0.00047 -0.00319 -0.00365 3.08694
D8 -0.04942 0.00002 0.00377 -0.00001 0.00375 -0.04567
D9 -1.39550 -0.00004 0.00516 -0.00601 -0.00085 -1.39636
D10 0.79730 -0.00010 0.00718 -0.00831 -0.00113 0.79617
D11 2.84856 -0.00008 0.00744 -0.00818 -0.00074 2.84782
D12 0.84503 0.00011 0.00579 -0.00238 0.00341 0.84844
D13 3.03784 0.00004 0.00781 -0.00468 0.00313 3.04097
D14 -1.19409 0.00007 0.00808 -0.00455 0.00352 -1.19057
D15 2.92892 0.00005 0.00599 -0.00531 0.00067 2.92959
D16 -1.16146 -0.00002 0.00801 -0.00762 0.00039 -1.16107
D17 0.88980 0.00001 0.00827 -0.00749 0.00078 0.89058
D18 -1.78387 0.00013 0.03862 0.03495 0.07353 -1.71034
D19 1.21641 -0.00003 0.00937 -0.00767 0.00174 1.21815
D20 2.33353 0.00013 0.03816 0.03195 0.07006 2.40360
D21 -0.94937 -0.00004 0.00890 -0.01068 -0.00173 -0.95110
D22 0.25207 0.00013 0.03866 0.03340 0.07201 0.32408
D23 -3.03083 -0.00003 0.00940 -0.00923 0.00022 -3.03062
D24 1.37408 -0.00002 0.01934 0.02320 0.04254 1.41662
D25 -0.79080 0.00008 0.01843 0.02546 0.04389 -0.74691
D26 -2.82680 0.00003 0.01648 0.02446 0.04093 -2.78587
D27 0.02606 0.00000 -0.00718 -0.00706 -0.01425 0.01182
D28 2.11339 -0.00001 -0.00761 -0.00748 -0.01508 2.09831
D29 -2.06042 -0.00001 -0.00735 -0.00747 -0.01481 -2.07523
D30 -3.13763 -0.00002 -0.00651 -0.01247 -0.01897 3.12658
D31 -1.05030 -0.00003 -0.00693 -0.01288 -0.01981 -1.07011
D32 1.05907 -0.00003 -0.00667 -0.01287 -0.01954 1.03953
D33 3.08152 -0.00003 -0.00707 -0.00913 -0.01618 3.06533
D34 0.08599 0.00014 0.02332 0.03486 0.05817 0.14416
D35 -0.08187 -0.00005 -0.00644 -0.01445 -0.02088 -0.10275
D36 -3.07740 0.00011 0.02394 0.02954 0.05347 -3.02392
RMS Force 0.000080 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.465496 -0.799301 1.111911
2 6 0 -4.911183 -0.404780 0.811154
3 6 0 -5.753341 -1.688273 0.824804
4 8 0 -3.078891 -1.460749 2.080124
5 8 0 -2.510779 -0.376197 0.241600
6 16 0 -5.673509 -2.659289 -0.646944
7 6 0 -5.230445 1.753934 -0.344259
8 6 0 -5.330746 2.461109 -1.671966
9 8 0 -5.284662 2.368050 0.738631
10 7 0 -5.106522 0.372884 -0.374746
11 1 0 -5.224998 0.229924 1.705894
12 1 0 -5.466788 -2.285842 1.725143
13 1 0 -6.835056 -1.407595 0.916085
14 1 0 -1.634146 -0.646419 0.566108
15 1 0 -4.538232 -3.303780 -0.436745
16 1 0 -5.440596 3.557333 -1.484286
17 1 0 -4.409792 2.285731 -2.278581
18 1 0 -6.219308 2.098149 -2.242731
19 1 0 -4.963713 -0.095188 -1.240896
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.528435 0.000000
3 C 2.471221 1.535178 0.000000
4 O 1.234671 2.466302 2.963153 0.000000
5 O 1.359390 2.467214 3.546249 2.208885 0.000000
6 S 3.380598 2.791057 1.765017 3.950372 4.000610
7 C 3.428482 2.469201 3.672727 4.565194 3.503894
8 C 4.675405 3.815133 4.861052 5.876223 4.434440
9 O 3.671623 2.798809 4.084219 4.617871 3.933492
10 N 2.505420 1.431529 2.470964 3.674218 2.771080
11 H 2.123198 1.141004 2.175993 2.757571 3.143012
12 H 2.567300 2.163901 1.117950 2.551243 3.819114
13 H 3.429622 2.172081 1.121259 3.932758 4.496453
14 H 1.917059 3.295057 4.256777 2.245588 0.973041
15 H 3.133929 3.178135 2.382826 3.443990 3.625115
16 H 5.442566 4.609519 5.739869 6.592709 5.199536
17 H 4.680230 4.127555 5.218126 5.899637 4.128368
18 H 5.218459 4.159574 4.895292 6.419894 5.103673
19 H 2.876826 2.075937 2.725536 4.055426 2.879870
6 7 8 9 10
6 S 0.000000
7 C 4.445724 0.000000
8 C 5.233224 1.507636 0.000000
9 O 5.229259 1.246085 2.412833 0.000000
10 N 3.096713 1.386935 2.468551 2.291731 0.000000
11 H 3.752940 2.554557 4.049606 2.347497 2.088908
12 H 2.410185 4.545116 5.838871 4.760787 3.407073
13 H 2.314949 3.762780 4.891608 4.085426 2.797174
14 H 4.673285 4.418577 5.322646 4.737410 3.739194
15 H 1.322274 5.105701 5.948765 5.840233 3.720840
16 H 6.277084 2.143845 1.117586 2.525880 3.388717
17 H 5.358399 2.167460 1.116645 3.142570 2.787294
18 H 5.047538 2.168071 1.116716 3.136069 2.775644
19 H 2.726022 2.072284 2.618242 3.176331 0.994837
11 12 13 14 15
11 H 0.000000
12 H 2.527432 0.000000
13 H 2.428488 1.816054 0.000000
14 H 3.867985 4.326686 5.267954 0.000000
15 H 4.189226 2.563625 3.271249 4.062142 0.000000
16 H 4.614692 6.666620 5.688305 6.030315 6.999034
17 H 4.557077 6.168171 5.452381 4.939025 5.886552
18 H 4.480017 5.960678 4.758939 6.037047 5.938723
19 H 2.976162 3.721483 3.142754 3.828202 3.335079
16 17 18 19
16 H 0.000000
17 H 1.819460 0.000000
18 H 1.819575 1.819567 0.000000
19 H 3.691554 2.655635 2.718625 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.840983 1.423778 0.073715
2 6 0 -0.219525 0.211191 -0.618770
3 6 0 -1.361392 -0.746099 -0.988237
4 8 0 -1.755168 2.124988 -0.370113
5 8 0 -0.337023 1.774094 1.286664
6 16 0 -1.955164 -1.757573 0.330717
7 6 0 2.174796 -0.189145 -0.167204
8 6 0 3.185413 -0.861025 0.727332
9 8 0 2.514429 0.534813 -1.122852
10 7 0 0.836293 -0.437210 0.098239
11 1 0 0.215304 0.628588 -1.587580
12 1 0 -2.186069 -0.147104 -1.447502
13 1 0 -0.985956 -1.475529 -1.752567
14 1 0 -0.777692 2.583497 1.598891
15 1 0 -2.759595 -0.899671 0.935119
16 1 0 4.210155 -0.579419 0.381499
17 1 0 3.053420 -0.528081 1.784981
18 1 0 3.075949 -1.971222 0.676984
19 1 0 0.575287 -0.932787 0.920419
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4848D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000331283 0.001133610 -0.001233535
2 6 0.000715867 0.000176718 0.001230731
3 6 -0.000661757 0.000076394 0.000033855
4 8 0.000189452 -0.000675144 0.000704783
5 8 0.000222388 -0.000366869 0.000521577
6 16 -0.000001113 0.000052942 -0.000191281
7 6 0.000542557 0.001028939 0.000178191
8 6 -0.000164170 0.000098286 0.000048973
9 8 -0.000241607 -0.000303547 -0.000130556
10 7 -0.000663955 -0.000877744 -0.000608116
11 1 0.000243166 -0.000175264 -0.000368043
12 1 -0.000079378 -0.000067538 -0.000008498
13 1 0.000225129 -0.000227078 0.000067232
14 1 -0.000048407 0.000069298 -0.000120816
15 1 0.000116384 0.000014601 0.000119288
16 1 -0.000010297 -0.000063351 -0.000055267
17 1 0.000070142 -0.000032467 0.000028821
18 1 -0.000023897 -0.000007511 -0.000039106
19 1 -0.000099222 0.000145726 -0.000178231
-------------------------------------------------------------------
Berny optimization.
16 17
DE= -4.04D-05 DEPred=-3.41D-05 R= 1.18D+00
ITU= 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00067 0.00169 0.00366 0.00446 0.00645
Eigenvalues --- 0.01083 0.02044 0.02425 0.03654 0.03991
Eigenvalues --- 0.04667 0.05166 0.05749 0.05926 0.06625
Eigenvalues --- 0.07279 0.07536 0.11627 0.13630 0.15729
Eigenvalues --- 0.15964 0.16023 0.16132 0.16228 0.17733
Eigenvalues --- 0.18692 0.20166 0.21237 0.21502 0.24205
Eigenvalues --- 0.25331 0.25651 0.25916 0.26179 0.29829
Eigenvalues --- 0.31717 0.32242 0.32254 0.32288 0.32297
Eigenvalues --- 0.32839 0.35148 0.36867 0.41727 0.45763
Eigenvalues --- 0.51255 0.53068 0.62228 0.66290 1.03973
En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13
DidBck=F Rises=F RFO-DIIS coefs: 1.43432 -1.25161 0.66747 0.05641
0.09341
R1 2.88832 -0.00004 -0.00034 0.00027 -0.00007 2.88825
R2 2.33319 0.00097 0.00048 0.00025 0.00072 2.33391
R3 2.56888 -0.00023 -0.00019 -0.00010 -0.00029 2.56858
R4 2.90107 0.00035 0.00050 -0.00063 -0.00013 2.90094
R5 2.70520 0.00070 0.00022 0.00146 0.00168 2.70687
R6 2.15619 -0.00045 -0.00059 -0.00024 -0.00083 2.15535
R7 3.33540 0.00003 -0.00031 0.00094 0.00063 3.33603
R8 2.11262 0.00001 -0.00003 0.00005 0.00002 2.11264
R9 2.11887 -0.00027 -0.00006 -0.00059 -0.00065 2.11822
R10 1.83878 -0.00010 0.00002 -0.00009 -0.00006 1.83872
R11 2.49874 0.00011 -0.00010 0.00043 0.00032 2.49906
R12 2.84902 0.00002 0.00010 -0.00002 0.00008 2.84910
R13 2.35476 -0.00025 -0.00003 0.00001 -0.00002 2.35474
R14 2.62093 0.00070 0.00017 0.00197 0.00214 2.62307
R15 2.11193 -0.00007 -0.00007 -0.00005 -0.00013 2.11180
R16 2.11015 0.00005 0.00005 0.00005 0.00010 2.11025
R17 2.11029 0.00004 0.00008 -0.00003 0.00005 2.11034
R18 1.87997 0.00007 0.00005 0.00033 0.00038 1.88035
A1 2.20032 -0.00050 -0.00020 0.00062 0.00042 2.20074
A2 2.04651 0.00077 0.00048 -0.00044 0.00004 2.04655
A3 2.03631 -0.00027 -0.00029 -0.00019 -0.00048 2.03584
A4 1.87687 -0.00006 0.00064 0.00015 0.00080 1.87767
A5 2.01784 0.00044 0.00121 0.00103 0.00225 2.02009
A6 1.82288 -0.00014 -0.00054 -0.00010 -0.00064 1.82224
A7 1.96783 -0.00041 -0.00105 -0.00144 -0.00250 1.96533
A8 1.88307 0.00019 0.00055 0.00030 0.00085 1.88392
A9 1.88588 -0.00001 -0.00080 0.00014 -0.00067 1.88522
A10 2.01277 -0.00047 -0.00086 -0.00113 -0.00200 2.01078
A11 1.88961 0.00017 0.00018 0.00000 0.00018 1.88979
A12 1.89723 0.00028 0.00070 0.00017 0.00087 1.89810
A13 1.94537 0.00006 -0.00061 0.00005 -0.00055 1.94482
A14 1.82268 0.00012 0.00088 0.00081 0.00169 1.82437
A15 1.89180 -0.00015 -0.00023 0.00021 -0.00002 1.89178
A16 1.91005 0.00019 0.00047 0.00048 0.00096 1.91100
A17 1.74612 -0.00031 -0.00050 -0.00089 -0.00138 1.74474
A18 2.13088 0.00019 0.00035 -0.00027 0.00008 2.13095
A19 2.04166 0.00004 -0.00001 -0.00012 -0.00013 2.04153
A20 2.11033 -0.00023 -0.00041 0.00036 -0.00006 2.11027
A21 1.89520 0.00008 0.00013 0.00021 0.00034 1.89554
A22 1.92823 -0.00012 -0.00027 -0.00062 -0.00089 1.92734
A23 1.92900 0.00004 0.00021 0.00024 0.00046 1.92946
A24 1.90324 0.00001 -0.00005 0.00005 -0.00001 1.90323
A25 1.90333 -0.00003 -0.00002 0.00004 0.00003 1.90335
A26 1.90450 0.00003 -0.00001 0.00009 0.00008 1.90458
A27 2.13521 -0.00037 -0.00158 -0.00061 -0.00230 2.13290
A28 2.03317 0.00038 -0.00035 -0.00032 -0.00078 2.03238
A29 2.09494 -0.00002 -0.00125 -0.00142 -0.00277 2.09217
D1 -0.93043 -0.00003 0.01460 0.02331 0.03791 -0.89253
D2 3.13692 0.00023 0.01456 0.02434 0.03889 -3.10738
D3 1.06732 0.00010 0.01525 0.02366 0.03891 1.10624
D4 2.22109 -0.00013 0.01541 0.02465 0.04006 2.26115
D5 0.00525 0.00013 0.01537 0.02568 0.04105 0.04630
D6 -2.06434 -0.00001 0.01606 0.02501 0.04107 -2.02327
D7 3.08694 0.00005 -0.00137 -0.00012 -0.00149 3.08545
D8 -0.04567 -0.00004 -0.00065 0.00109 0.00045 -0.04522
D9 -1.39636 -0.00003 -0.00299 0.00648 0.00349 -1.39287
D10 0.79617 -0.00016 -0.00429 0.00570 0.00142 0.79759
D11 2.84782 -0.00009 -0.00406 0.00604 0.00198 2.84979
D12 0.84844 0.00021 -0.00166 0.00688 0.00522 0.85366
D13 3.04097 0.00008 -0.00296 0.00611 0.00315 3.04412
D14 -1.19057 0.00015 -0.00274 0.00644 0.00371 -1.18686
D15 2.92959 0.00008 -0.00293 0.00637 0.00344 2.93303
D16 -1.16107 -0.00006 -0.00423 0.00560 0.00137 -1.15970
D17 0.89058 0.00002 -0.00401 0.00594 0.00193 0.89251
D18 -1.71034 -0.00003 0.01277 0.00934 0.02212 -1.68821
D19 1.21815 -0.00008 -0.00387 -0.00325 -0.00714 1.21101
D20 2.40360 0.00004 0.01177 0.00952 0.02131 2.42491
D21 -0.95110 -0.00001 -0.00487 -0.00307 -0.00796 -0.95906
D22 0.32408 0.00005 0.01226 0.00994 0.02221 0.34629
D23 -3.03062 0.00000 -0.00438 -0.00266 -0.00706 -3.03767
D24 1.41662 -0.00010 0.01197 0.00927 0.02124 1.43785
D25 -0.74691 -0.00001 0.01290 0.01012 0.02302 -0.72388
D26 -2.78587 0.00007 0.01296 0.00939 0.02235 -2.76352
D27 0.01182 0.00008 -0.00220 -0.00394 -0.00614 0.00568
D28 2.09831 0.00007 -0.00234 -0.00413 -0.00647 2.09183
D29 -2.07523 0.00005 -0.00239 -0.00427 -0.00666 -2.08189
D30 3.12658 -0.00008 -0.00537 -0.00526 -0.01063 3.11595
D31 -1.07011 -0.00009 -0.00552 -0.00545 -0.01097 -1.08108
D32 1.03953 -0.00011 -0.00556 -0.00559 -0.01115 1.02838
D33 3.06533 -0.00003 -0.00288 -0.00697 -0.00982 3.05551
D34 0.14416 -0.00002 0.01429 0.00593 0.02019 0.16434
D35 -0.10275 -0.00018 -0.00600 -0.00828 -0.01425 -0.11701
D36 -3.02392 -0.00017 0.01117 0.00461 0.01575 -3.00817
RMS Force 0.000247 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.467590 -0.799015 1.103867
2 6 0 -4.915448 -0.407719 0.809599
3 6 0 -5.755603 -1.692404 0.826494
4 8 0 -3.078936 -1.491411 2.049856
5 8 0 -2.512374 -0.333650 0.256212
6 16 0 -5.674159 -2.663494 -0.645517
7 6 0 -5.223498 1.753145 -0.345269
8 6 0 -5.324736 2.461058 -1.672561
9 8 0 -5.263147 2.368083 0.737772
10 7 0 -5.121241 0.369193 -0.376097
11 1 0 -5.225594 0.226702 1.705259
12 1 0 -5.465459 -2.289275 1.726161
13 1 0 -6.837400 -1.414304 0.920415
14 1 0 -1.634454 -0.605742 0.575532
15 1 0 -4.551076 -3.324846 -0.421558
16 1 0 -5.427076 3.557920 -1.484762
17 1 0 -4.406743 2.279765 -2.282016
18 1 0 -6.217397 2.103559 -2.240422
19 1 0 -4.976272 -0.097864 -1.242665
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.528398 0.000000
3 C 2.471858 1.535110 0.000000
4 O 1.235055 2.466861 2.949841 0.000000
5 O 1.359236 2.467081 3.562299 2.208747 0.000000
6 S 3.377213 2.789538 1.765351 3.920969 4.029661
7 C 3.420048 2.469402 3.678040 4.567594 3.473714
8 C 4.667506 3.815562 4.866433 5.875544 4.409074
9 O 3.659038 2.798415 4.091202 4.624720 3.885616
10 N 2.507900 1.432416 2.469580 3.676698 2.774886
11 H 2.122344 1.140564 2.176260 2.771065 3.126546
12 H 2.568969 2.163990 1.117962 2.537096 3.834831
13 H 3.430430 2.172416 1.120912 3.925256 4.507197
14 H 1.917520 3.295288 4.269390 2.246012 0.973007
15 H 3.143356 3.187185 2.381887 3.411241 3.682789
16 H 5.433550 4.610005 5.745932 6.595683 5.164377
17 H 4.671734 4.127885 5.221148 5.894910 4.106236
18 H 5.212547 4.159833 4.901894 6.417183 5.089240
19 H 2.876447 2.076414 2.726047 4.047537 2.893618
6 7 8 9 10
6 S 0.000000
7 C 4.449713 0.000000
8 C 5.238124 1.507678 0.000000
9 O 5.234423 1.246073 2.412911 0.000000
10 N 3.094430 1.388067 2.469439 2.292684 0.000000
11 H 3.752411 2.556305 4.051153 2.350096 2.088835
12 H 2.410073 4.548685 5.842669 4.765378 3.406674
13 H 2.316408 3.773509 4.902051 4.100985 2.794102
14 H 4.695159 4.392433 5.298808 4.694398 3.743499
15 H 1.322445 5.122887 5.969945 5.853250 3.738059
16 H 6.282624 2.144085 1.117519 2.526310 3.389786
17 H 5.359131 2.166888 1.116698 3.140119 2.791652
18 H 5.056048 2.168462 1.116744 3.138504 2.772236
19 H 2.725085 2.071877 2.618075 3.175739 0.995037
11 12 13 14 15
11 H 0.000000
12 H 2.527472 0.000000
13 H 2.430391 1.815771 0.000000
14 H 3.855584 4.339911 5.276681 0.000000
15 H 4.194260 2.553664 3.267773 4.110280 0.000000
16 H 4.616691 6.670921 5.700605 5.997072 7.019277
17 H 4.558941 6.169481 5.459835 4.917044 5.907098
18 H 4.480476 5.966254 4.769764 6.022730 5.962590
19 H 2.976198 3.722299 3.142566 3.838168 3.356848
16 17 18 19
16 H 0.000000
17 H 1.819443 0.000000
18 H 1.819559 1.819683 0.000000
19 H 3.691421 2.656640 2.717015 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.826067 1.425604 -0.072235
2 6 0 0.221372 0.205638 0.622045
3 6 0 1.374553 -0.740490 0.984781
4 8 0 1.760355 2.114270 0.349909
5 8 0 0.280273 1.800519 -1.259277
6 16 0 1.973351 -1.739289 -0.341985
7 6 0 -2.171454 -0.203299 0.169161
8 6 0 -3.179566 -0.879745 -0.724831
9 8 0 -2.513697 0.524806 1.120703
10 7 0 -0.831279 -0.456547 -0.088766
11 1 0 -0.213346 0.617915 1.592578
12 1 0 2.194954 -0.134113 1.442042
13 1 0 1.010644 -1.475975 1.748376
14 1 0 0.713846 2.612799 -1.573852
15 1 0 2.786909 -0.877200 -0.928318
16 1 0 -4.205454 -0.602470 -0.379113
17 1 0 -3.048722 -0.545827 -1.782372
18 1 0 -3.065521 -1.989523 -0.674804
19 1 0 -0.569246 -0.944155 -0.915613
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6801D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000137068 0.000736641 -0.000914233
2 6 0.000519802 0.000343414 0.000584838
3 6 -0.000490507 -0.000042329 0.000094416
4 8 -0.000002943 -0.000347243 0.000302378
5 8 0.000032547 -0.000195829 0.000344106
6 16 0.000028245 0.000011467 -0.000102166
7 6 0.000345139 0.000519979 0.000293042
8 6 -0.000078155 -0.000020447 0.000106736
9 8 -0.000184473 -0.000417245 -0.000323535
10 7 -0.000098734 -0.000401934 -0.000147320
11 1 0.000166499 -0.000057040 -0.000217069
12 1 -0.000071843 -0.000063245 0.000008742
13 1 0.000102254 -0.000117833 0.000035611
14 1 -0.000095197 0.000011510 -0.000023963
15 1 0.000118240 -0.000001935 0.000039487
16 1 -0.000010058 -0.000039126 -0.000032424
17 1 0.000043597 -0.000025357 0.000029505
18 1 -0.000005197 -0.000000298 -0.000025641
19 1 -0.000182146 0.000106850 -0.000052509
-------------------------------------------------------------------
Berny optimization.
17 18
DE= -1.84D-05 DEPred=-9.53D-06 R= 1.93D+00
ITU= 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00046 0.00172 0.00386 0.00502 0.00643
Eigenvalues --- 0.01165 0.01995 0.02424 0.03654 0.03857
Eigenvalues --- 0.04524 0.05135 0.05752 0.05929 0.06635
Eigenvalues --- 0.07278 0.07530 0.11633 0.13559 0.15539
Eigenvalues --- 0.15954 0.16003 0.16092 0.16243 0.17720
Eigenvalues --- 0.19390 0.19455 0.20202 0.21521 0.23786
Eigenvalues --- 0.24896 0.25641 0.25910 0.26057 0.27075
Eigenvalues --- 0.31798 0.32157 0.32252 0.32279 0.32289
Eigenvalues --- 0.32342 0.33435 0.36489 0.41326 0.45769
Eigenvalues --- 0.51316 0.53162 0.60203 0.68511 1.00748
DidBck=F Rises=F RFO-DIIS coefs: 1.84803 -0.80715 -0.56439 0.49365
0.02985
R1 2.88825 -0.00030 -0.00027 -0.00054 -0.00082 2.88744
R2 2.33391 0.00043 0.00086 -0.00015 0.00071 2.33462
R3 2.56858 -0.00031 -0.00039 -0.00022 -0.00061 2.56797
R4 2.90094 0.00035 0.00031 0.00055 0.00085 2.90179
R5 2.70687 0.00000 0.00158 -0.00030 0.00128 2.70815
R6 2.15535 -0.00025 -0.00112 0.00012 -0.00101 2.15435
R7 3.33603 0.00005 0.00063 0.00039 0.00103 3.33706
R8 2.11264 0.00002 0.00006 0.00012 0.00018 2.11282
R9 2.11822 -0.00012 -0.00064 -0.00004 -0.00067 2.11755
R10 1.83872 -0.00010 -0.00012 -0.00015 -0.00027 1.83845
R11 2.49906 0.00011 0.00038 0.00045 0.00082 2.49988
R12 2.84910 -0.00011 -0.00004 -0.00044 -0.00049 2.84861
R13 2.35474 -0.00048 -0.00012 -0.00033 -0.00045 2.35428
R14 2.62307 0.00001 0.00178 0.00012 0.00190 2.62497
R15 2.11180 -0.00004 -0.00018 -0.00001 -0.00019 2.11162
R16 2.11025 0.00002 0.00012 0.00001 0.00013 2.11038
R17 2.11034 0.00002 0.00008 -0.00005 0.00002 2.11036
R18 1.88035 -0.00003 0.00024 -0.00002 0.00022 1.88057
A1 2.20074 -0.00040 -0.00015 0.00068 0.00053 2.20128
A2 2.04655 0.00049 0.00081 -0.00084 -0.00003 2.04652
A3 2.03584 -0.00009 -0.00068 0.00013 -0.00055 2.03529
A4 1.87767 -0.00004 0.00083 0.00021 0.00105 1.87872
A5 2.02009 0.00012 0.00200 -0.00041 0.00159 2.02167
A6 1.82224 -0.00003 -0.00063 -0.00023 -0.00086 1.82139
A7 1.96533 -0.00013 -0.00248 0.00045 -0.00204 1.96330
A8 1.88392 0.00010 0.00105 0.00064 0.00168 1.88560
A9 1.88522 -0.00002 -0.00065 -0.00063 -0.00128 1.88393
A10 2.01078 -0.00038 -0.00171 -0.00157 -0.00327 2.00750
A11 1.88979 0.00014 0.00025 0.00017 0.00042 1.89021
A12 1.89810 0.00019 0.00122 0.00103 0.00226 1.90035
A13 1.94482 0.00004 -0.00082 -0.00085 -0.00167 1.94315
A14 1.82437 0.00012 0.00156 0.00092 0.00249 1.82686
A15 1.89178 -0.00011 -0.00038 0.00048 0.00010 1.89188
A16 1.91100 -0.00003 0.00083 -0.00092 -0.00009 1.91091
A17 1.74474 -0.00011 -0.00128 -0.00056 -0.00183 1.74290
A18 2.13095 0.00021 0.00037 0.00040 0.00076 2.13171
A19 2.04153 0.00002 -0.00008 -0.00017 -0.00026 2.04127
A20 2.11027 -0.00023 -0.00040 -0.00026 -0.00066 2.10961
A21 1.89554 0.00005 0.00041 0.00005 0.00046 1.89600
A22 1.92734 -0.00009 -0.00079 -0.00065 -0.00144 1.92590
A23 1.92946 0.00004 0.00027 0.00045 0.00072 1.93018
A24 1.90323 0.00001 0.00002 0.00004 0.00006 1.90329
A25 1.90335 -0.00002 0.00000 0.00004 0.00003 1.90338
A26 1.90458 0.00002 0.00010 0.00007 0.00017 1.90474
A27 2.13290 -0.00035 -0.00248 -0.00132 -0.00382 2.12909
A28 2.03238 0.00029 0.00010 0.00007 0.00014 2.03252
A29 2.09217 0.00006 -0.00208 -0.00065 -0.00275 2.08942
D1 -0.89253 0.00000 0.02864 0.02636 0.05500 -0.83753
D2 -3.10738 0.00012 0.02976 0.02589 0.05565 -3.05173
D3 1.10624 0.00009 0.02989 0.02706 0.05695 1.16319
D4 2.26115 -0.00004 0.02947 0.02938 0.05884 2.31999
D5 0.04630 0.00007 0.03059 0.02891 0.05950 0.10579
D6 -2.02327 0.00004 0.03072 0.03008 0.06080 -1.96248
D7 3.08545 0.00003 -0.00146 -0.00039 -0.00185 3.08359
D8 -0.04522 -0.00001 -0.00072 0.00233 0.00161 -0.04361
D9 -1.39287 0.00007 0.00114 0.01107 0.01221 -1.38066
D10 0.79759 -0.00004 -0.00101 0.00892 0.00791 0.80550
D11 2.84979 0.00002 -0.00065 0.01015 0.00951 2.85930
D12 0.85366 0.00011 0.00258 0.01103 0.01361 0.86727
D13 3.04412 -0.00001 0.00043 0.00888 0.00931 3.05343
D14 -1.18686 0.00005 0.00079 0.01011 0.01091 -1.17596
D15 2.93303 0.00008 0.00097 0.01093 0.01190 2.94493
D16 -1.15970 -0.00004 -0.00118 0.00879 0.00760 -1.15210
D17 0.89251 0.00002 -0.00082 0.01002 0.00919 0.90170
D18 -1.68821 -0.00004 0.01194 0.00688 0.01884 -1.66938
D19 1.21101 -0.00003 -0.00752 -0.00204 -0.00959 1.20142
D20 2.42491 0.00002 0.01127 0.00654 0.01783 2.44274
D21 -0.95906 0.00003 -0.00820 -0.00238 -0.01059 -0.96965
D22 0.34629 -0.00002 0.01190 0.00589 0.01781 0.36410
D23 -3.03767 -0.00001 -0.00757 -0.00303 -0.01061 -3.04829
D24 1.43785 -0.00009 0.00985 0.00605 0.01590 1.45375
D25 -0.72388 -0.00002 0.01153 0.00775 0.01928 -0.70461
D26 -2.76352 0.00001 0.01148 0.00708 0.01856 -2.74496
D27 0.00568 0.00005 -0.00374 -0.00432 -0.00805 -0.00237
D28 2.09183 0.00004 -0.00393 -0.00462 -0.00855 2.08328
D29 -2.08189 0.00003 -0.00415 -0.00466 -0.00881 -2.09070
D30 3.11595 -0.00005 -0.00785 -0.00544 -0.01329 3.10266
D31 -1.08108 -0.00006 -0.00804 -0.00574 -0.01379 -1.09487
D32 1.02838 -0.00008 -0.00826 -0.00579 -0.01405 1.01433
D33 3.05551 -0.00004 -0.00720 -0.00695 -0.01412 3.04139
D34 0.16434 -0.00008 0.01268 0.00218 0.01482 0.17917
D35 -0.11701 -0.00014 -0.01125 -0.00804 -0.01926 -0.13626
D36 -3.00817 -0.00017 0.00863 0.00108 0.00969 -2.99849
RMS Force 0.000155 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.469396 -0.801713 1.088499
2 6 0 -4.919306 -0.410968 0.806082
3 6 0 -5.760614 -1.695319 0.830362
4 8 0 -3.077836 -1.538035 1.999980
5 8 0 -2.514375 -0.279784 0.274762
6 16 0 -5.673144 -2.673348 -0.637354
7 6 0 -5.218140 1.751273 -0.346196
8 6 0 -5.316525 2.461485 -1.672181
9 8 0 -5.247012 2.364554 0.737849
10 7 0 -5.137493 0.364929 -0.378878
11 1 0 -5.220436 0.225272 1.702849
12 1 0 -5.469809 -2.288513 1.732365
13 1 0 -6.842484 -1.418467 0.922873
14 1 0 -1.635542 -0.557946 0.585798
15 1 0 -4.560823 -3.347052 -0.394712
16 1 0 -5.414723 3.558425 -1.483226
17 1 0 -4.398281 2.277146 -2.280468
18 1 0 -6.209864 2.108189 -2.241632
19 1 0 -4.992396 -0.100428 -1.246472
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527966 0.000000
3 C 2.472822 1.535561 0.000000
4 O 1.235430 2.467120 2.930877 0.000000
5 O 1.358912 2.466414 3.584759 2.208407 0.000000
6 S 3.367208 2.787498 1.765895 3.870412 4.066807
7 C 3.410893 2.468265 3.682060 4.572197 3.438186
8 C 4.656361 3.814519 4.872264 5.873045 4.376893
9 O 3.648030 2.795634 4.093277 4.639882 3.830703
10 N 2.509342 1.433092 2.468839 3.677285 2.779145
11 H 2.120911 1.140031 2.177544 2.790747 3.101174
12 H 2.574255 2.164770 1.118058 2.521184 3.859298
13 H 3.433008 2.174238 1.120557 3.917529 4.522076
14 H 1.917068 3.294424 4.285983 2.245150 0.972864
15 H 3.141637 3.192336 2.380867 3.347588 3.747569
16 H 5.422994 4.608953 5.751014 6.600581 5.121952
17 H 4.657482 4.126041 5.226251 5.883996 4.076296
18 H 5.202640 4.159357 4.909750 6.410601 5.068657
19 H 2.874616 2.077199 2.728933 4.033820 2.913230
6 7 8 9 10
6 S 0.000000
7 C 4.457474 0.000000
8 C 5.250196 1.507421 0.000000
9 O 5.239583 1.245834 2.412980 0.000000
10 N 3.095942 1.389072 2.469865 2.292941 0.000000
11 H 3.752798 2.554852 4.049779 2.347011 2.088055
12 H 2.409359 4.550123 5.846102 4.763374 3.407130
13 H 2.318705 3.781042 4.910894 4.109868 2.789633
14 H 4.719455 4.363039 5.269257 4.648316 3.747794
15 H 1.322879 5.140753 5.995175 5.863105 3.756541
16 H 6.294226 2.144127 1.117419 2.527178 3.390407
17 H 5.369589 2.165668 1.116766 3.136594 2.796257
18 H 5.071969 2.168774 1.116757 3.141673 2.767451
19 H 2.730267 2.071293 2.617191 3.174665 0.995153
11 12 13 14 15
11 H 0.000000
12 H 2.526296 0.000000
13 H 2.437474 1.815625 0.000000
14 H 3.835713 4.360169 5.288323 0.000000
15 H 4.194801 2.543859 3.265188 4.159060 0.000000
16 H 4.615055 6.673061 5.709402 5.958824 7.042700
17 H 4.555540 6.172215 5.467456 4.887326 5.934147
18 H 4.481436 5.972547 4.780335 6.002253 5.990835
19 H 2.976000 3.726809 3.141036 3.851624 3.384127
16 17 18 19
16 H 0.000000
17 H 1.819458 0.000000
18 H 1.819509 1.819859 0.000000
19 H 3.690748 2.659884 2.711192 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.809008 1.424985 -0.068460
2 6 0 0.221085 0.196949 0.625049
3 6 0 1.385638 -0.738230 0.981705
4 8 0 1.772338 2.091573 0.323892
5 8 0 0.209752 1.838201 -1.215973
6 16 0 1.999149 -1.711551 -0.357934
7 6 0 -2.168572 -0.221574 0.170398
8 6 0 -3.173903 -0.895017 -0.728546
9 8 0 -2.512618 0.501989 1.124437
10 7 0 -0.826904 -0.477750 -0.082235
11 1 0 -0.215811 0.603027 1.596591
12 1 0 2.198271 -0.125989 1.445217
13 1 0 1.031717 -1.486273 1.737231
14 1 0 0.638616 2.652638 -1.530987
15 1 0 2.818002 -0.836171 -0.917576
16 1 0 -4.200976 -0.627447 -0.379042
17 1 0 -3.045733 -0.548655 -1.782478
18 1 0 -3.053401 -2.004607 -0.690677
19 1 0 -0.564064 -0.954250 -0.915417
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.9772D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000014804 0.000200622 -0.000514809
2 6 -0.000047084 0.000046766 0.000077791
3 6 -0.000070986 0.000030986 0.000097327
4 8 -0.000105709 -0.000105914 0.000063509
5 8 -0.000088074 -0.000007229 0.000120957
6 16 0.000031386 0.000011118 0.000002141
7 6 -0.000065847 -0.000024018 0.000114391
8 6 0.000018805 -0.000016162 0.000025122
9 8 -0.000058674 -0.000156063 -0.000154876
10 7 0.000470335 -0.000091940 0.000130394
11 1 -0.000029194 -0.000009581 0.000063379
12 1 -0.000044472 0.000048514 0.000000266
13 1 0.000091002 0.000050869 -0.000020471
14 1 0.000050363 -0.000014667 0.000001564
15 1 0.000076129 -0.000010247 -0.000040695
16 1 -0.000009994 0.000014512 -0.000020177
17 1 0.000015639 0.000004543 -0.000004717
18 1 0.000004508 0.000011939 -0.000029022
19 1 -0.000223330 0.000015951 0.000087926
-------------------------------------------------------------------
Berny optimization.
DE= -1.63D-05 DEPred=-1.24D-05 R= 1.31D+00
ITU= 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00042 0.00180 0.00391 0.00468 0.00640
Eigenvalues --- 0.01266 0.01860 0.02426 0.03623 0.03825
Eigenvalues --- 0.04472 0.05173 0.05760 0.05928 0.06685
Eigenvalues --- 0.07280 0.07525 0.11703 0.13466 0.15447
Eigenvalues --- 0.15946 0.15967 0.16071 0.16239 0.18041
Eigenvalues --- 0.18119 0.19590 0.20228 0.21552 0.23965
Eigenvalues --- 0.24753 0.25706 0.25857 0.26001 0.26852
Eigenvalues --- 0.32061 0.32240 0.32257 0.32289 0.32295
Eigenvalues --- 0.32539 0.33483 0.36506 0.41700 0.45834
Eigenvalues --- 0.51339 0.53191 0.60682 0.70441 1.00286
-0.52449
R1 2.88744 -0.00023 -0.00071 0.00056 -0.00015 2.88728
R2 2.33462 0.00008 0.00039 -0.00005 0.00034 2.33496
R3 2.56797 -0.00011 -0.00043 0.00026 -0.00017 2.56781
R4 2.90179 -0.00015 0.00043 -0.00091 -0.00048 2.90131
R5 2.70815 -0.00028 0.00023 0.00015 0.00038 2.70853
R6 2.15435 0.00005 -0.00062 0.00045 -0.00017 2.15417
R7 3.33706 0.00004 0.00035 0.00018 0.00053 3.33758
R8 2.11282 -0.00004 0.00005 -0.00014 -0.00009 2.11274
R9 2.11755 -0.00008 -0.00057 0.00016 -0.00041 2.11714
R10 1.83845 0.00005 -0.00008 0.00009 0.00000 1.83845
R11 2.49988 0.00006 0.00056 0.00015 0.00071 2.50059
R12 2.84861 0.00003 -0.00017 0.00021 0.00004 2.84865
R13 2.35428 -0.00021 -0.00012 -0.00006 -0.00018 2.35411
R14 2.62497 -0.00016 0.00039 -0.00001 0.00038 2.62535
R15 2.11162 0.00001 -0.00010 0.00006 -0.00004 2.11158
R16 2.11038 0.00001 0.00009 0.00002 0.00011 2.11049
R17 2.11036 0.00001 0.00005 -0.00002 0.00003 2.11039
R18 1.88057 -0.00012 -0.00021 -0.00011 -0.00032 1.88024
A1 2.20128 -0.00024 -0.00091 0.00083 -0.00007 2.20121
A2 2.04652 0.00017 0.00107 -0.00081 0.00027 2.04679
A3 2.03529 0.00007 -0.00017 -0.00005 -0.00022 2.03507
A4 1.87872 0.00000 -0.00024 0.00031 0.00007 1.87879
A5 2.02167 -0.00010 -0.00072 0.00005 -0.00067 2.02100
A6 1.82139 0.00007 0.00035 0.00034 0.00068 1.82207
A7 1.96330 0.00000 -0.00010 -0.00071 -0.00081 1.96249
A8 1.88560 -0.00003 0.00064 -0.00049 0.00015 1.88575
A9 1.88393 0.00007 0.00021 0.00053 0.00074 1.88467
A10 2.00750 -0.00018 -0.00077 -0.00088 -0.00165 2.00585
A11 1.89021 0.00003 0.00052 -0.00049 0.00003 1.89024
A12 1.90035 -0.00002 0.00118 -0.00032 0.00086 1.90122
A13 1.94315 0.00007 -0.00075 0.00017 -0.00058 1.94257
A14 1.82686 0.00011 0.00007 0.00095 0.00102 1.82789
A15 1.89188 0.00000 -0.00021 0.00069 0.00049 1.89237
A16 1.91091 0.00002 -0.00002 0.00021 0.00019 1.91110
A17 1.74290 0.00008 -0.00126 0.00062 -0.00064 1.74226
A18 2.13171 0.00005 0.00049 -0.00003 0.00046 2.13218
A19 2.04127 0.00003 -0.00026 0.00025 0.00000 2.04128
A20 2.10961 -0.00008 -0.00025 -0.00020 -0.00044 2.10917
A21 1.89600 0.00003 0.00025 0.00002 0.00027 1.89627
A22 1.92590 -0.00001 -0.00035 -0.00014 -0.00048 1.92542
A23 1.93018 0.00004 0.00004 0.00044 0.00048 1.93066
A24 1.90329 -0.00001 0.00006 -0.00015 -0.00009 1.90320
A25 1.90338 -0.00003 -0.00004 -0.00013 -0.00016 1.90322
A26 1.90474 -0.00002 0.00004 -0.00006 -0.00002 1.90473
A27 2.12909 0.00006 -0.00016 0.00012 0.00040 2.12949
A28 2.03252 -0.00003 0.00124 -0.00042 0.00128 2.03380
A29 2.08942 -0.00001 0.00011 -0.00018 0.00039 2.08980
D1 -0.83753 0.00001 0.00205 0.02244 0.02449 -0.81304
D2 -3.05173 0.00009 0.00293 0.02309 0.02602 -3.02570
D3 1.16319 0.00001 0.00283 0.02218 0.02501 1.18820
D4 2.31999 0.00002 0.00153 0.02447 0.02599 2.34599
D5 0.10579 0.00009 0.00240 0.02512 0.02753 0.13332
D6 -1.96248 0.00001 0.00231 0.02421 0.02651 -1.93596
D7 3.08359 0.00001 0.00054 -0.00077 -0.00023 3.08336
D8 -0.04361 0.00001 0.00007 0.00105 0.00112 -0.04248
D9 -1.38066 0.00010 0.00735 0.00334 0.01070 -1.36996
D10 0.80550 0.00008 0.00622 0.00253 0.00875 0.81425
D11 2.85930 0.00009 0.00692 0.00291 0.00982 2.86912
D12 0.86727 -0.00003 0.00615 0.00313 0.00928 0.87655
D13 3.05343 -0.00005 0.00502 0.00231 0.00733 3.06076
D14 -1.17596 -0.00004 0.00571 0.00269 0.00840 -1.16755
D15 2.94493 0.00003 0.00676 0.00304 0.00980 2.95473
D16 -1.15210 0.00002 0.00563 0.00222 0.00785 -1.14425
D17 0.90170 0.00002 0.00633 0.00260 0.00893 0.91063
D18 -1.66938 -0.00011 -0.01191 -0.00260 -0.01450 -1.68387
D19 1.20142 -0.00001 -0.00115 -0.00462 -0.00577 1.19565
D20 2.44274 -0.00003 -0.01088 -0.00246 -0.01334 2.42940
D21 -0.96965 0.00007 -0.00012 -0.00448 -0.00461 -0.97426
D22 0.36410 -0.00004 -0.01176 -0.00178 -0.01352 0.35058
D23 -3.04829 0.00006 -0.00100 -0.00379 -0.00479 -3.05308
D24 1.45375 -0.00004 -0.00785 0.00197 -0.00588 1.44787
D25 -0.70461 0.00000 -0.00734 0.00318 -0.00417 -0.70877
D26 -2.74496 -0.00009 -0.00677 0.00173 -0.00504 -2.75000
D27 -0.00237 0.00000 0.00073 -0.00402 -0.00329 -0.00566
D28 2.08328 -0.00001 0.00075 -0.00427 -0.00352 2.07977
D29 -2.09070 -0.00001 0.00060 -0.00414 -0.00354 -2.09424
D30 3.10266 -0.00001 0.00061 -0.00322 -0.00260 3.10006
D31 -1.09487 -0.00001 0.00063 -0.00347 -0.00283 -1.09770
D32 1.01433 -0.00002 0.00048 -0.00334 -0.00286 1.01147
D33 3.04139 -0.00002 -0.00099 -0.00214 -0.00317 3.03822
D34 0.17917 -0.00012 -0.01232 -0.00003 -0.01231 0.16686
D35 -0.13626 -0.00002 -0.00109 -0.00134 -0.00248 -0.13874
D36 -2.99849 -0.00012 -0.01242 0.00077 -0.01161 -3.01010
RMS Force 0.000083 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.466467 -0.809511 1.080928
2 6 0 -4.915461 -0.410917 0.805299
3 6 0 -5.763467 -1.690481 0.832930
4 8 0 -3.077182 -1.567619 1.975609
5 8 0 -2.509196 -0.268204 0.282791
6 16 0 -5.672895 -2.675258 -0.630415
7 6 0 -5.223413 1.751028 -0.346474
8 6 0 -5.317250 2.461799 -1.672514
9 8 0 -5.262370 2.362710 0.738052
10 7 0 -5.134248 0.365019 -0.379770
11 1 0 -5.209583 0.227096 1.703015
12 1 0 -5.478300 -2.281195 1.738295
13 1 0 -6.844227 -1.408479 0.920076
14 1 0 -1.631217 -0.554498 0.588825
15 1 0 -4.560472 -3.347348 -0.381780
16 1 0 -5.426009 3.557724 -1.483564
17 1 0 -4.392409 2.285577 -2.273276
18 1 0 -6.202869 2.101867 -2.249838
19 1 0 -4.991163 -0.099612 -1.247889
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527884 0.000000
3 C 2.472614 1.535305 0.000000
4 O 1.235607 2.467155 2.921804 0.000000
5 O 1.358824 2.466473 3.593856 2.208330 0.000000
6 S 3.358278 2.786076 1.766173 3.841347 4.078828
7 C 3.417703 2.468891 3.677858 4.583863 3.440966
8 C 4.659217 3.814903 4.870091 5.879024 4.377362
9 O 3.661395 2.796046 4.085151 4.664128 3.835223
10 N 2.508914 1.433294 2.468124 3.676197 2.780442
11 H 2.121319 1.139939 2.177369 2.800436 3.091026
12 H 2.577879 2.164535 1.118012 2.516123 3.871202
13 H 3.434225 2.174499 1.120340 3.915368 4.527566
14 H 1.917118 3.294500 4.292497 2.245083 0.972866
15 H 3.126816 3.187130 2.380741 3.305278 3.759057
16 H 5.430392 4.609736 5.746623 6.614530 5.124991
17 H 4.656997 4.125807 5.228513 5.884723 4.074526
18 H 5.201732 4.159972 4.906978 6.410106 5.067018
19 H 2.872637 2.078033 2.730774 4.026079 2.920884
6 7 8 9 10
6 S 0.000000
7 C 4.458101 0.000000
8 C 5.253743 1.507442 0.000000
9 O 5.236636 1.245740 2.413225 0.000000
10 N 3.097781 1.389273 2.470054 2.292752 0.000000
11 H 3.752761 2.554010 4.049653 2.344097 2.088705
12 H 2.409137 4.546434 5.844275 4.755310 3.406908
13 H 2.319649 3.770103 4.902269 4.093565 2.785485
14 H 4.724333 4.369680 5.272432 4.660219 3.748988
15 H 1.323257 5.141418 5.998741 5.861011 3.756447
16 H 6.295942 2.144334 1.117400 2.527926 3.390701
17 H 5.380383 2.165381 1.116826 3.135423 2.797183
18 H 5.071916 2.169151 1.116771 3.143257 2.766902
19 H 2.734956 2.071559 2.616766 3.174987 0.994981
11 12 13 14 15
11 H 0.000000
12 H 2.522891 0.000000
13 H 2.441344 1.815729 0.000000
14 H 3.828447 4.370676 5.292871 0.000000
15 H 4.188599 2.544368 3.266432 4.162045 0.000000
16 H 4.614565 6.669040 5.696666 5.967043 7.045786
17 H 4.551484 6.174728 5.463969 4.886903 5.944396
18 H 4.486249 5.970046 4.773073 6.001190 5.990079
19 H 2.976958 3.730135 3.138002 3.856122 3.388721
16 17 18 19
16 H 0.000000
17 H 1.819432 0.000000
18 H 1.819398 1.819908 0.000000
19 H 3.690629 2.664404 2.705299 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.817194 1.420958 -0.064106
2 6 0 0.219297 0.194995 0.624346
3 6 0 1.376393 -0.748779 0.981532
4 8 0 1.798857 2.065606 0.319941
5 8 0 0.205372 1.860206 -1.195096
6 16 0 1.996472 -1.709039 -0.364859
7 6 0 -2.171558 -0.220218 0.169560
8 6 0 -3.177896 -0.879589 -0.738677
9 8 0 -2.513971 0.488088 1.135441
10 7 0 -0.829935 -0.471390 -0.089359
11 1 0 -0.218255 0.600614 1.595676
12 1 0 2.188034 -0.144777 1.457318
13 1 0 1.013541 -1.503150 1.726129
14 1 0 0.643391 2.670824 -1.507355
15 1 0 2.818132 -0.827452 -0.911382
16 1 0 -4.204689 -0.620829 -0.381855
17 1 0 -3.053123 -0.513473 -1.786385
18 1 0 -3.055097 -1.989458 -0.721711
19 1 0 -0.568578 -0.943332 -0.925392
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.5415D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000112610 0.000056698 -0.000303606
2 6 -0.000124160 0.000212861 -0.000290815
3 6 0.000003546 -0.000198374 0.000049547
4 8 -0.000133591 0.000036092 -0.000057674
5 8 -0.000178833 0.000062326 0.000080749
6 16 0.000017510 -0.000006769 0.000052663
7 6 -0.000085126 -0.000467375 0.000003787
8 6 0.000010427 -0.000051021 0.000033826
9 8 0.000015134 -0.000034101 -0.000061692
10 7 0.000514924 0.000328905 0.000315537
11 1 -0.000027992 0.000053904 0.000053657
12 1 -0.000042809 0.000014427 0.000025031
13 1 0.000013498 0.000047611 -0.000021181
14 1 0.000040354 -0.000038675 0.000030607
15 1 0.000001568 -0.000002280 -0.000043032
16 1 -0.000006410 0.000016007 0.000009270
17 1 -0.000005231 0.000006744 0.000007052
18 1 0.000018006 0.000003199 -0.000008042
19 1 -0.000143424 -0.000040176 0.000124317
-------------------------------------------------------------------
Berny optimization.
20
DE= -1.17D-05 DEPred=-3.66D-06 R= 3.19D+00
ITU= 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00023 0.00181 0.00247 0.00407 0.00639
Eigenvalues --- 0.00989 0.02046 0.02429 0.03640 0.03932
Eigenvalues --- 0.04679 0.05117 0.05756 0.05932 0.06708
Eigenvalues --- 0.07282 0.07524 0.11670 0.13477 0.15617
Eigenvalues --- 0.15953 0.15998 0.16066 0.16264 0.17360
Eigenvalues --- 0.18650 0.20031 0.20780 0.21697 0.24058
Eigenvalues --- 0.25125 0.25658 0.25907 0.26343 0.27268
Eigenvalues --- 0.32208 0.32236 0.32286 0.32293 0.32333
Eigenvalues --- 0.32748 0.34254 0.38940 0.42120 0.45797
Eigenvalues --- 0.51712 0.53299 0.61355 0.73515 1.02603
-0.09514
R1 2.88728 -0.00023 -0.00070 0.00049 -0.00021 2.88707
R2 2.33496 -0.00011 0.00032 0.00013 0.00045 2.33541
R3 2.56781 -0.00015 -0.00042 -0.00024 -0.00065 2.56715
R4 2.90131 0.00013 0.00022 -0.00038 -0.00016 2.90114
R5 2.70853 -0.00053 0.00019 0.00003 0.00022 2.70876
R6 2.15417 0.00008 -0.00025 0.00001 -0.00024 2.15393
R7 3.33758 0.00000 0.00094 0.00024 0.00118 3.33876
R8 2.11274 0.00000 0.00004 -0.00010 -0.00006 2.11268
R9 2.11714 0.00000 -0.00041 -0.00031 -0.00071 2.11642
R10 1.83845 0.00006 -0.00017 0.00021 0.00004 1.83849
R11 2.50059 -0.00001 0.00116 0.00021 0.00137 2.50197
R12 2.84865 -0.00005 -0.00044 0.00008 -0.00036 2.84830
R13 2.35411 -0.00007 -0.00057 0.00024 -0.00033 2.35378
R14 2.62535 -0.00052 0.00045 -0.00022 0.00023 2.62558
R15 2.11158 0.00002 -0.00008 0.00003 -0.00005 2.11153
R16 2.11049 -0.00001 0.00014 -0.00001 0.00013 2.11062
R17 2.11039 -0.00001 -0.00001 -0.00006 -0.00007 2.11032
R18 1.88024 -0.00011 -0.00037 -0.00017 -0.00054 1.87970
A1 2.20121 -0.00013 0.00045 0.00065 0.00109 2.20229
A2 2.04679 0.00002 -0.00022 -0.00066 -0.00089 2.04590
A3 2.03507 0.00011 -0.00028 -0.00003 -0.00032 2.03474
A4 1.87879 0.00003 0.00048 0.00101 0.00148 1.88027
A5 2.02100 -0.00021 -0.00085 -0.00058 -0.00143 2.01957
A6 1.82207 0.00007 0.00034 0.00022 0.00056 1.82263
A7 1.96249 0.00014 -0.00075 -0.00066 -0.00141 1.96108
A8 1.88575 -0.00006 0.00093 -0.00032 0.00061 1.88636
A9 1.88467 0.00002 0.00006 0.00039 0.00045 1.88512
A10 2.00585 0.00001 -0.00314 0.00012 -0.00302 2.00284
A11 1.89024 0.00002 0.00015 0.00028 0.00042 1.89066
A12 1.90122 -0.00006 0.00207 -0.00091 0.00115 1.90237
A13 1.94257 0.00001 -0.00156 0.00034 -0.00122 1.94135
A14 1.82789 0.00002 0.00205 -0.00032 0.00173 1.82962
A15 1.89237 0.00000 0.00078 0.00046 0.00124 1.89361
A16 1.91110 -0.00005 -0.00069 0.00028 -0.00041 1.91069
A17 1.74226 0.00010 -0.00103 -0.00041 -0.00143 1.74083
A18 2.13218 0.00000 0.00100 -0.00049 0.00052 2.13270
A19 2.04128 0.00001 -0.00010 0.00010 0.00001 2.04128
A20 2.10917 -0.00001 -0.00094 0.00041 -0.00052 2.10865
A21 1.89627 -0.00001 0.00038 -0.00010 0.00028 1.89655
A22 1.92542 0.00000 -0.00113 -0.00040 -0.00153 1.92390
A23 1.93066 0.00002 0.00089 0.00046 0.00134 1.93201
A24 1.90320 0.00000 -0.00005 -0.00003 -0.00008 1.90312
A25 1.90322 0.00000 -0.00015 0.00005 -0.00010 1.90311
A26 1.90473 -0.00001 0.00007 0.00002 0.00009 1.90481
A27 2.12949 0.00006 -0.00128 0.00090 -0.00037 2.12912
A28 2.03380 -0.00009 0.00166 -0.00074 0.00093 2.03473
A29 2.08980 0.00005 -0.00014 -0.00007 -0.00020 2.08961
D1 -0.81304 0.00005 0.05058 0.03838 0.08896 -0.72408
D2 -3.02570 -0.00002 0.05184 0.03886 0.09070 -2.93500
D3 1.18820 0.00003 0.05200 0.03855 0.09055 1.27875
D4 2.34599 0.00008 0.05464 0.04188 0.09652 2.44251
D5 0.13332 0.00002 0.05590 0.04236 0.09826 0.23158
D6 -1.93596 0.00006 0.05606 0.04205 0.09811 -1.83785
D7 3.08336 -0.00001 -0.00103 -0.00155 -0.00258 3.08078
D8 -0.04248 0.00002 0.00263 0.00160 0.00423 -0.03825
D9 -1.36996 0.00007 0.01946 0.00426 0.02372 -1.34624
D10 0.81425 0.00010 0.01521 0.00502 0.02024 0.83449
D11 2.86912 0.00008 0.01737 0.00523 0.02260 2.89172
D12 0.87655 -0.00008 0.01816 0.00380 0.02196 0.89851
D13 3.06076 -0.00004 0.01391 0.00457 0.01848 3.07924
D14 -1.16755 -0.00006 0.01607 0.00478 0.02084 -1.14671
D15 2.95473 0.00000 0.01840 0.00367 0.02207 2.97680
D16 -1.14425 0.00003 0.01415 0.00444 0.01859 -1.12566
D17 0.91063 0.00001 0.01630 0.00465 0.02095 0.93158
D18 -1.68387 -0.00003 -0.01000 -0.00479 -0.01480 -1.69867
D19 1.19565 0.00006 -0.00881 -0.00445 -0.01326 1.18240
D20 2.42940 -0.00003 -0.00930 -0.00513 -0.01444 2.41496
D21 -0.97426 0.00006 -0.00811 -0.00480 -0.01290 -0.98716
D22 0.35058 -0.00005 -0.01004 -0.00459 -0.01464 0.33594
D23 -3.05308 0.00003 -0.00885 -0.00425 -0.01310 -3.06618
D24 1.44787 0.00002 -0.00539 0.01376 0.00837 1.45624
D25 -0.70877 -0.00002 -0.00187 0.01300 0.01113 -0.69764
D26 -2.75000 -0.00004 -0.00320 0.01247 0.00928 -2.74072
D27 -0.00566 -0.00001 -0.00708 -0.00617 -0.01325 -0.01891
D28 2.07977 -0.00002 -0.00759 -0.00651 -0.01410 2.06567
D29 -2.09424 -0.00001 -0.00767 -0.00644 -0.01411 -2.10836
D30 3.10006 0.00000 -0.00778 -0.00529 -0.01307 3.08699
D31 -1.09770 0.00000 -0.00828 -0.00563 -0.01391 -1.11162
D32 1.01147 0.00000 -0.00836 -0.00557 -0.01393 0.99754
D33 3.03822 0.00002 -0.00950 -0.00007 -0.00958 3.02864
D34 0.16686 -0.00005 -0.01102 -0.00032 -0.01133 0.15553
D35 -0.13874 0.00003 -0.01015 0.00078 -0.00938 -0.14812
D36 -3.01010 -0.00004 -0.01167 0.00052 -0.01113 -3.02123
RMS Force 0.000103 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.460625 -0.825098 1.056300
2 6 0 -4.909369 -0.413199 0.800224
3 6 0 -5.770442 -1.683619 0.838729
4 8 0 -3.073763 -1.653694 1.887613
5 8 0 -2.499551 -0.205729 0.322690
6 16 0 -5.677102 -2.684915 -0.613947
7 6 0 -5.226987 1.748979 -0.348396
8 6 0 -5.315607 2.461606 -1.673583
9 8 0 -5.271988 2.358243 0.737059
10 7 0 -5.135280 0.363055 -0.383443
11 1 0 -5.185524 0.228748 1.700673
12 1 0 -5.494810 -2.267591 1.751355
13 1 0 -6.848711 -1.391005 0.916384
14 1 0 -1.622630 -0.510612 0.613486
15 1 0 -4.577957 -3.371365 -0.342652
16 1 0 -5.440920 3.555561 -1.483632
17 1 0 -4.380919 2.298831 -2.262919
18 1 0 -6.189091 2.091766 -2.262936
19 1 0 -4.996925 -0.100261 -1.252704
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527774 0.000000
3 C 2.473793 1.535218 0.000000
4 O 1.235846 2.467932 2.893637 0.000000
5 O 1.358479 2.465421 3.626180 2.208009 0.000000
6 S 3.340870 2.783880 1.766798 3.754809 4.137690
7 C 3.423314 2.468850 3.672511 4.605897 3.422009
8 C 4.657858 3.814348 4.868416 5.885887 4.362333
9 O 3.676494 2.795778 4.073750 4.717160 3.798954
10 N 2.507795 1.433413 2.466984 3.670807 2.787329
11 H 2.121575 1.139810 2.177665 2.835148 3.049927
12 H 2.588783 2.164754 1.117982 2.501381 3.906909
13 H 3.437870 2.175004 1.119962 3.906728 4.546706
14 H 1.916562 3.293480 4.316367 2.244064 0.972886
15 H 3.112711 3.188533 2.380372 3.191720 3.844958
16 H 5.437186 4.609728 5.740291 6.641163 5.105070
17 H 4.650063 4.125192 5.235541 5.878607 4.061740
18 H 5.193259 4.158784 4.903990 6.400061 5.057335
19 H 2.866549 2.078487 2.734857 3.996661 2.954634
6 7 8 9 10
6 S 0.000000
7 C 4.464587 0.000000
8 C 5.266896 1.507253 0.000000
9 O 5.236676 1.245568 2.413251 0.000000
10 N 3.104324 1.389397 2.469999 2.292376 0.000000
11 H 3.753471 2.551765 4.048232 2.338970 2.089044
12 H 2.408743 4.540211 5.841885 4.740969 3.406894
13 H 2.321376 3.753552 4.888860 4.071249 2.775270
14 H 4.761610 4.361463 5.263349 4.643642 3.754447
15 H 1.323984 5.161317 6.028188 5.871615 3.775999
16 H 6.305210 2.144357 1.117373 2.528552 3.390564
17 H 5.407118 2.164155 1.116894 3.130079 2.801556
18 H 5.079171 2.169933 1.116733 3.148341 2.762508
19 H 2.747925 2.071325 2.615694 3.174752 0.994695
11 12 13 14 15
11 H 0.000000
12 H 2.515936 0.000000
13 H 2.450489 1.816212 0.000000
14 H 3.797741 4.401761 5.308367 0.000000
15 H 4.183913 2.538465 3.265475 4.222803 0.000000
16 H 4.612235 6.661617 5.675426 5.959110 7.073107
17 H 4.543423 6.181210 5.460114 4.875944 5.989772
18 H 4.493126 5.966619 4.761603 5.991555 6.010743
19 H 2.977625 3.737590 3.130507 3.877747 3.421089
16 17 18 19
16 H 0.000000
17 H 1.819412 0.000000
18 H 1.819277 1.819989 0.000000
19 H 3.689917 2.675002 2.691989 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.817354 1.416378 -0.055009
2 6 0 0.215928 0.186745 0.623508
3 6 0 1.369134 -0.762711 0.977833
4 8 0 1.849600 2.005181 0.284245
5 8 0 0.143812 1.932507 -1.115865
6 16 0 2.012311 -1.686052 -0.384275
7 6 0 -2.173511 -0.234255 0.166827
8 6 0 -3.177923 -0.872502 -0.758165
9 8 0 -2.517185 0.446294 1.151804
10 7 0 -0.831020 -0.473037 -0.099860
11 1 0 -0.224996 0.586033 1.595784
12 1 0 2.172340 -0.168396 1.479364
13 1 0 0.996923 -1.535618 1.697825
14 1 0 0.592974 2.738526 -1.424239
15 1 0 2.848337 -0.790880 -0.886929
16 1 0 -4.205388 -0.639203 -0.386130
17 1 0 -3.063716 -0.465865 -1.792116
18 1 0 -3.042559 -1.980709 -0.783574
19 1 0 -0.569463 -0.929585 -0.943999
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4372D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000039052 -0.000113642 -0.000035952
2 6 -0.000328842 0.000074342 -0.000435999
3 6 0.000150137 -0.000319626 -0.000048141
4 8 -0.000077302 0.000056553 -0.000048581
5 8 -0.000304224 0.000163728 -0.000038246
6 16 0.000044497 0.000017886 0.000182792
7 6 -0.000174056 -0.000662103 -0.000087944
8 6 -0.000009251 -0.000000925 -0.000065713
9 8 0.000082797 0.000165641 0.000133082
10 7 0.000840578 0.000495951 0.000319245
11 1 -0.000065238 0.000093578 0.000089610
12 1 -0.000006640 0.000030609 -0.000025084
13 1 -0.000099388 0.000074258 0.000038265
14 1 0.000093411 -0.000029843 0.000000399
15 1 -0.000053010 0.000019781 -0.000070413
16 1 -0.000000849 0.000033044 0.000023253
17 1 -0.000017642 0.000021015 -0.000010834
18 1 0.000012539 -0.000001065 -0.000008469
19 1 -0.000126569 -0.000119182 0.000088731
-------------------------------------------------------------------
Berny optimization.
DE= -1.39D-05 DEPred=-1.34D-05 R= 1.04D+00
ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1
ITU= 0
Eigenvalues --- 0.00026 0.00180 0.00211 0.00422 0.00639
Eigenvalues --- 0.00964 0.02181 0.02436 0.03635 0.03903
Eigenvalues --- 0.04637 0.05108 0.05765 0.05935 0.06711
Eigenvalues --- 0.07282 0.07523 0.11647 0.13490 0.15647
Eigenvalues --- 0.15962 0.16018 0.16070 0.16267 0.17368
Eigenvalues --- 0.18562 0.19979 0.21102 0.21549 0.24030
Eigenvalues --- 0.25199 0.25708 0.25922 0.26425 0.28179
Eigenvalues --- 0.32215 0.32242 0.32289 0.32293 0.32432
Eigenvalues --- 0.32576 0.33990 0.38827 0.43715 0.45787
Eigenvalues --- 0.51713 0.53440 0.61015 0.69327 1.01934
DidBck=F Rises=F RFO-DIIS coefs: 1.13091 -0.06771 -0.03937 -0.65795
0.63412
R1 2.88707 -0.00028 -0.00001 -0.00018 -0.00019 2.88688
R2 2.33541 -0.00009 -0.00036 0.00030 -0.00006 2.33535
R3 2.56715 -0.00007 0.00007 -0.00015 -0.00008 2.56708
R4 2.90114 0.00013 0.00005 -0.00001 0.00004 2.90118
R5 2.70876 -0.00046 -0.00098 0.00027 -0.00071 2.70805
R6 2.15393 0.00014 0.00046 -0.00016 0.00030 2.15423
R7 3.33876 -0.00011 -0.00019 -0.00047 -0.00066 3.33811
R8 2.11268 -0.00004 -0.00002 -0.00013 -0.00015 2.11253
R9 2.11642 0.00012 0.00028 -0.00002 0.00026 2.11668
R10 1.83849 0.00009 0.00004 0.00010 0.00014 1.83863
R11 2.50197 -0.00007 0.00004 -0.00002 0.00002 2.50198
R12 2.84830 0.00008 -0.00011 0.00036 0.00025 2.84855
R13 2.35378 0.00019 -0.00005 0.00019 0.00014 2.35392
R14 2.62558 -0.00044 -0.00126 0.00020 -0.00106 2.62452
R15 2.11153 0.00004 0.00007 0.00002 0.00009 2.11162
R16 2.11062 -0.00001 -0.00004 0.00003 0.00000 2.11062
R17 2.11032 0.00000 -0.00004 0.00002 -0.00002 2.11030
R18 1.87970 -0.00004 -0.00033 0.00006 -0.00027 1.87943
A1 2.20229 0.00014 -0.00012 0.00057 0.00046 2.20275
A2 2.04590 -0.00039 -0.00012 -0.00085 -0.00097 2.04493
A3 2.03474 0.00026 0.00023 0.00026 0.00049 2.03524
A4 1.88027 0.00006 -0.00028 0.00029 0.00001 1.88028
A5 2.01957 -0.00040 -0.00162 -0.00065 -0.00227 2.01731
A6 1.82263 0.00011 0.00050 0.00006 0.00056 1.82319
A7 1.96108 0.00033 0.00130 -0.00003 0.00127 1.96235
A8 1.88636 -0.00011 -0.00041 0.00028 -0.00013 1.88623
A9 1.88512 0.00001 0.00050 0.00011 0.00061 1.88573
A10 2.00284 0.00009 0.00069 -0.00028 0.00041 2.00325
A11 1.89066 -0.00003 -0.00005 -0.00013 -0.00017 1.89049
A12 1.90237 -0.00007 -0.00029 0.00024 -0.00006 1.90231
A13 1.94135 -0.00001 0.00012 -0.00031 -0.00018 1.94116
A14 1.82962 0.00000 -0.00072 0.00049 -0.00023 1.82939
A15 1.89361 0.00002 0.00021 0.00003 0.00024 1.89385
A16 1.91069 0.00004 -0.00065 0.00077 0.00012 1.91081
A17 1.74083 0.00014 0.00061 -0.00029 0.00032 1.74115
A18 2.13270 -0.00010 0.00007 -0.00021 -0.00014 2.13256
A19 2.04128 0.00002 0.00008 0.00019 0.00027 2.04156
A20 2.10865 0.00008 -0.00007 0.00000 -0.00006 2.10858
A21 1.89655 -0.00004 -0.00015 -0.00003 -0.00018 1.89636
A22 1.92390 0.00004 0.00030 -0.00014 0.00016 1.92406
A23 1.93201 0.00001 -0.00007 0.00027 0.00020 1.93220
A24 1.90312 -0.00001 -0.00001 -0.00008 -0.00009 1.90302
A25 1.90311 0.00001 -0.00004 0.00001 -0.00003 1.90309
A26 1.90481 -0.00002 -0.00004 -0.00002 -0.00006 1.90476
A27 2.12912 0.00015 0.00135 0.00018 0.00164 2.13076
A28 2.03473 -0.00017 0.00070 0.00015 0.00097 2.03570
A29 2.08961 0.00004 0.00169 0.00035 0.00214 2.09175
D1 -0.72408 0.00008 -0.00953 0.01876 0.00923 -0.71485
D2 -2.93500 -0.00010 -0.00982 0.01905 0.00923 -2.92577
D3 1.27875 0.00003 -0.00988 0.01923 0.00935 1.28810
D4 2.44251 0.00011 -0.00972 0.01977 0.01004 2.45255
D5 0.23158 -0.00007 -0.01001 0.02005 0.01004 0.24163
D6 -1.83785 0.00006 -0.01007 0.02023 0.01016 -1.82769
D7 3.08078 0.00000 0.00055 -0.00039 0.00016 3.08094
D8 -0.03825 0.00003 0.00038 0.00051 0.00089 -0.03736
D9 -1.34624 0.00009 0.00186 0.00017 0.00202 -1.34422
D10 0.83449 0.00012 0.00249 -0.00055 0.00194 0.83643
D11 2.89172 0.00008 0.00255 -0.00045 0.00210 2.89383
D12 0.89851 -0.00015 0.00047 -0.00048 0.00000 0.89851
D13 3.07924 -0.00012 0.00111 -0.00119 -0.00008 3.07916
D14 -1.14671 -0.00016 0.00117 -0.00109 0.00008 -1.14663
D15 2.97680 -0.00001 0.00161 -0.00018 0.00143 2.97823
D16 -1.12566 0.00002 0.00224 -0.00089 0.00135 -1.12431
D17 0.93158 -0.00001 0.00230 -0.00079 0.00151 0.93309
D18 -1.69867 0.00000 -0.01643 0.00014 -0.01630 -1.71497
D19 1.18240 0.00013 0.00220 0.00313 0.00534 1.18773
D20 2.41496 -0.00002 -0.01582 0.00030 -0.01553 2.39942
D21 -0.98716 0.00010 0.00281 0.00329 0.00611 -0.98105
D22 0.33594 -0.00010 -0.01643 -0.00010 -0.01653 0.31941
D23 -3.06618 0.00003 0.00220 0.00289 0.00511 -3.06107
D24 1.45624 0.00000 -0.01236 -0.00089 -0.01326 1.44299
D25 -0.69764 -0.00002 -0.01295 -0.00025 -0.01319 -0.71083
D26 -2.74072 -0.00003 -0.01284 -0.00042 -0.01325 -2.75398
D27 -0.01891 -0.00002 0.00176 -0.00305 -0.00129 -0.02021
D28 2.06567 -0.00002 0.00183 -0.00326 -0.00143 2.06424
D29 -2.10836 -0.00001 0.00194 -0.00320 -0.00126 -2.10962
D30 3.08699 0.00001 0.00455 -0.00353 0.00102 3.08801
D31 -1.11162 0.00000 0.00462 -0.00373 0.00089 -1.11073
D32 0.99754 0.00001 0.00473 -0.00368 0.00105 0.99860
D33 3.02864 0.00010 0.00443 0.00313 0.00754 3.03618
D34 0.15553 -0.00001 -0.01471 0.00008 -0.01460 0.14093
D35 -0.14812 0.00012 0.00719 0.00266 0.00982 -0.13830
D36 -3.02123 0.00002 -0.01195 -0.00039 -0.01232 -3.03355
RMS Force 0.000133 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.458248 -0.830731 1.055876
2 6 0 -4.905245 -0.412748 0.800383
3 6 0 -5.771719 -1.679493 0.839522
4 8 0 -3.074823 -1.667341 1.880684
5 8 0 -2.494859 -0.206345 0.329668
6 16 0 -5.681305 -2.683387 -0.611121
7 6 0 -5.228612 1.748429 -0.349165
8 6 0 -5.319450 2.460526 -1.674638
9 8 0 -5.279448 2.357587 0.736175
10 7 0 -5.125151 0.363883 -0.383712
11 1 0 -5.178845 0.230829 1.700649
12 1 0 -5.499496 -2.263267 1.753198
13 1 0 -6.848961 -1.382139 0.915389
14 1 0 -1.618868 -0.515673 0.618820
15 1 0 -4.575995 -3.362236 -0.345769
16 1 0 -5.453453 3.553504 -1.484716
17 1 0 -4.382176 2.305052 -2.261829
18 1 0 -6.188676 2.084324 -2.266234
19 1 0 -4.992871 -0.101075 -1.252880
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527673 0.000000
3 C 2.473732 1.535237 0.000000
4 O 1.235815 2.468096 2.890919 0.000000
5 O 1.358438 2.464575 3.628764 2.208284 0.000000
6 S 3.339639 2.783957 1.766449 3.746356 4.144183
7 C 3.429343 2.469153 3.668596 4.612864 3.428609
8 C 4.663920 3.814840 4.864701 5.892194 4.371242
9 O 3.685695 2.796230 4.068295 4.729726 3.806958
10 N 2.505609 1.433037 2.467739 3.668405 2.784331
11 H 2.122050 1.139968 2.177698 2.839431 3.045405
12 H 2.589423 2.164582 1.117900 2.500084 3.909630
13 H 3.438127 2.175081 1.120101 3.906053 4.547940
14 H 1.916664 3.292997 4.318490 2.244648 0.972961
15 H 3.102012 3.181438 2.380398 3.175418 3.840181
16 H 5.445820 4.610137 5.734774 6.651391 5.116808
17 H 4.657676 4.127612 5.236966 5.886381 4.072460
18 H 5.195113 4.157729 4.897540 6.400625 5.062623
19 H 2.866674 2.078632 2.734256 3.993910 2.958987
6 7 8 9 10
6 S 0.000000
7 C 4.462572 0.000000
8 C 5.265154 1.507386 0.000000
9 O 5.233365 1.245640 2.413341 0.000000
10 N 3.105941 1.388837 2.469850 2.291901 0.000000
11 H 3.753585 2.550947 4.047701 2.337398 2.089293
12 H 2.408228 4.537292 5.839238 4.736565 3.407115
13 H 2.320969 3.745009 4.879930 4.059684 2.776288
14 H 4.766039 4.369600 5.273710 4.655023 3.751360
15 H 1.323993 5.152167 6.018570 5.863601 3.766560
16 H 6.301895 2.144370 1.117420 2.528409 3.390232
17 H 5.412679 2.164385 1.116892 3.129837 2.801334
18 H 5.072267 2.170185 1.116722 3.148941 2.763132
19 H 2.748478 2.071941 2.616550 3.175450 0.994554
11 12 13 14 15
11 H 0.000000
12 H 2.515172 0.000000
13 H 2.451037 1.816416 0.000000
14 H 3.794872 4.404563 5.309669 0.000000
15 H 4.178680 2.542882 3.267672 4.216391 0.000000
16 H 4.611088 6.657404 5.662907 5.973868 7.063610
17 H 4.542941 6.183719 5.456658 4.887791 5.985567
18 H 4.493481 5.960902 4.751323 5.997222 5.996161
19 H 2.977933 3.737413 3.128512 3.880599 3.410544
16 17 18 19
16 H 0.000000
17 H 1.819387 0.000000
18 H 1.819289 1.819940 0.000000
19 H 3.690776 2.679621 2.689387 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.825955 1.415032 -0.053163
2 6 0 0.215290 0.188041 0.621647
3 6 0 1.361741 -0.769092 0.977317
4 8 0 1.865699 1.991784 0.283773
5 8 0 0.151227 1.943369 -1.107183
6 16 0 2.005261 -1.691829 -0.384586
7 6 0 -2.175075 -0.230080 0.165529
8 6 0 -3.180883 -0.864612 -0.760717
9 8 0 -2.517534 0.443508 1.155792
10 7 0 -0.833234 -0.461719 -0.107738
11 1 0 -0.226065 0.587861 1.593695
12 1 0 2.166238 -0.180830 1.483709
13 1 0 0.982263 -1.542300 1.693397
14 1 0 0.606586 2.746468 -1.414322
15 1 0 2.835851 -0.794018 -0.891552
16 1 0 -4.207702 -0.636853 -0.383365
17 1 0 -3.071585 -0.450222 -1.792115
18 1 0 -3.042619 -1.972221 -0.794687
19 1 0 -0.571806 -0.921609 -0.949934
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3389D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000117984 -0.000050135 0.000028084
2 6 -0.000240791 0.000063629 -0.000271291
3 6 0.000049917 -0.000176762 -0.000060112
4 8 -0.000008565 0.000029825 -0.000041334
5 8 -0.000079424 0.000058047 0.000050180
6 16 0.000028715 0.000010814 0.000044282
7 6 -0.000112677 -0.000475168 -0.000112132
8 6 -0.000014699 -0.000013267 -0.000019349
9 8 0.000076256 0.000152597 0.000115144
10 7 0.000355732 0.000413016 0.000091628
11 1 -0.000034130 0.000053541 0.000012930
12 1 0.000000993 -0.000004100 0.000031824
13 1 -0.000027496 0.000019224 0.000046715
14 1 0.000026618 -0.000017752 0.000001834
15 1 -0.000063314 -0.000001084 -0.000020287
16 1 0.000001719 0.000005935 0.000023261
17 1 -0.000013661 0.000007363 0.000006502
18 1 0.000014860 -0.000009034 0.000006917
19 1 -0.000078036 -0.000066687 0.000065204
-------------------------------------------------------------------
Berny optimization.
22
DE= -7.64D-06 DEPred=-3.43D-06 R= 2.23D+00
ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1
ITU= 1 0
Eigenvalues --- 0.00015 0.00181 0.00257 0.00433 0.00641
Eigenvalues --- 0.00781 0.02009 0.02423 0.03652 0.03918
Eigenvalues --- 0.04681 0.05243 0.05764 0.05945 0.06730
Eigenvalues --- 0.07278 0.07524 0.11626 0.13489 0.15593
Eigenvalues --- 0.15962 0.16027 0.16077 0.16275 0.17379
Eigenvalues --- 0.18786 0.20001 0.20667 0.21615 0.23619
Eigenvalues --- 0.24885 0.25866 0.25944 0.26118 0.27116
Eigenvalues --- 0.32124 0.32217 0.32275 0.32290 0.32295
Eigenvalues --- 0.32626 0.34017 0.37873 0.42443 0.45653
Eigenvalues --- 0.51899 0.53928 0.60424 0.66804 1.01270
DidBck=F Rises=F RFO-DIIS coefs: 1.78665 0.41748 -2.05679 0.49613
0.35652
R1 2.88688 0.00005 0.00002 0.00003 0.00005 2.88694
R2 2.33535 -0.00005 -0.00004 0.00029 0.00025 2.33560
R3 2.56708 -0.00005 -0.00049 -0.00011 -0.00060 2.56647
R4 2.90118 0.00013 -0.00006 -0.00025 -0.00031 2.90087
R5 2.70805 -0.00017 -0.00107 0.00051 -0.00056 2.70748
R6 2.15423 0.00005 0.00045 -0.00015 0.00029 2.15452
R7 3.33811 -0.00003 0.00009 -0.00037 -0.00028 3.33782
R8 2.11253 0.00003 -0.00018 -0.00004 -0.00022 2.11230
R9 2.11668 0.00003 -0.00006 0.00003 -0.00004 2.11665
R10 1.83863 0.00003 0.00025 -0.00002 0.00024 1.83887
R11 2.50198 -0.00006 0.00077 0.00004 0.00081 2.50280
R12 2.84855 -0.00002 -0.00009 0.00031 0.00021 2.84876
R13 2.35392 0.00017 0.00003 0.00014 0.00017 2.35409
R14 2.62452 -0.00033 -0.00155 0.00020 -0.00135 2.62317
R15 2.11162 0.00001 0.00011 0.00000 0.00010 2.11172
R16 2.11062 -0.00002 0.00001 0.00003 0.00005 2.11066
R17 2.11030 -0.00001 -0.00013 0.00002 -0.00012 2.11018
R18 1.87943 -0.00004 -0.00066 0.00000 -0.00066 1.87877
A1 2.20275 0.00004 0.00154 0.00112 0.00264 2.20539
A2 2.04493 -0.00007 -0.00206 -0.00122 -0.00329 2.04164
A3 2.03524 0.00002 0.00038 0.00006 0.00043 2.03567
A4 1.88028 0.00002 0.00135 0.00030 0.00165 1.88193
A5 2.01731 -0.00009 -0.00350 -0.00050 -0.00399 2.01331
A6 1.82319 0.00001 0.00084 -0.00009 0.00075 1.82394
A7 1.96235 0.00010 0.00071 -0.00020 0.00051 1.96286
A8 1.88623 -0.00004 -0.00010 0.00046 0.00036 1.88659
A9 1.88573 -0.00001 0.00085 0.00009 0.00094 1.88667
A10 2.00325 0.00009 -0.00074 -0.00080 -0.00154 2.00171
A11 1.89049 -0.00002 0.00020 -0.00034 -0.00013 1.89036
A12 1.90231 -0.00005 -0.00020 0.00057 0.00037 1.90268
A13 1.94116 -0.00001 -0.00053 -0.00052 -0.00105 1.94011
A14 1.82939 -0.00002 0.00014 0.00124 0.00138 1.83077
A15 1.89385 0.00000 0.00124 -0.00004 0.00120 1.89505
A16 1.91081 0.00000 -0.00053 0.00062 0.00010 1.91091
A17 1.74115 0.00006 -0.00028 -0.00018 -0.00045 1.74070
A18 2.13256 -0.00007 -0.00015 -0.00009 -0.00024 2.13232
A19 2.04156 -0.00003 0.00031 -0.00001 0.00030 2.04185
A20 2.10858 0.00010 -0.00006 0.00010 0.00003 2.10861
A21 1.89636 -0.00003 -0.00020 -0.00005 -0.00026 1.89610
A22 1.92406 0.00001 -0.00079 -0.00027 -0.00106 1.92300
A23 1.93220 -0.00001 0.00111 0.00032 0.00142 1.93363
A24 1.90302 0.00001 -0.00012 -0.00008 -0.00020 1.90283
A25 1.90309 0.00002 -0.00002 0.00009 0.00007 1.90316
A26 1.90476 0.00000 0.00001 0.00000 0.00001 1.90477
A27 2.13076 0.00009 0.00187 0.00013 0.00182 2.13258
A28 2.03570 -0.00010 0.00074 0.00066 0.00122 2.03692
A29 2.09175 0.00002 0.00210 0.00060 0.00252 2.09427
D1 -0.71485 0.00005 0.07389 0.02957 0.10345 -0.61140
D2 -2.92577 -0.00004 0.07445 0.02996 0.10440 -2.82137
D3 1.28810 0.00002 0.07476 0.03018 0.10493 1.39303
D4 2.45255 0.00008 0.08098 0.03136 0.11235 2.56490
D5 0.24163 -0.00001 0.08154 0.03175 0.11330 0.35492
D6 -1.82769 0.00005 0.08185 0.03197 0.11383 -1.71386
D7 3.08094 0.00000 -0.00212 -0.00053 -0.00264 3.07830
D8 -0.03736 0.00002 0.00426 0.00107 0.00533 -0.03203
D9 -1.34422 -0.00002 0.01668 -0.00154 0.01514 -1.32908
D10 0.83643 0.00002 0.01562 -0.00308 0.01253 0.84896
D11 2.89383 -0.00002 0.01710 -0.00301 0.01410 2.90792
D12 0.89851 -0.00005 0.01369 -0.00210 0.01158 0.91009
D13 3.07916 -0.00001 0.01262 -0.00365 0.00897 3.08813
D14 -1.14663 -0.00005 0.01411 -0.00357 0.01054 -1.13609
D15 2.97823 -0.00002 0.01510 -0.00181 0.01329 2.99153
D16 -1.12431 0.00002 0.01404 -0.00335 0.01069 -1.11362
D17 0.93309 -0.00002 0.01553 -0.00327 0.01225 0.94534
D18 -1.71497 0.00002 -0.02500 -0.00131 -0.02631 -1.74128
D19 1.18773 0.00009 -0.00342 0.00531 0.00188 1.18962
D20 2.39942 -0.00002 -0.02459 -0.00115 -0.02574 2.37368
D21 -0.98105 0.00006 -0.00302 0.00547 0.00245 -0.97860
D22 0.31941 -0.00003 -0.02546 -0.00166 -0.02712 0.29229
D23 -3.06107 0.00005 -0.00389 0.00496 0.00108 -3.05999
D24 1.44299 0.00004 -0.00100 0.00162 0.00062 1.44361
D25 -0.71083 0.00000 -0.00029 0.00312 0.00283 -0.70801
D26 -2.75398 0.00002 -0.00157 0.00271 0.00114 -2.75283
D27 -0.02021 -0.00002 -0.01130 -0.00435 -0.01566 -0.03586
D28 2.06424 -0.00002 -0.01205 -0.00464 -0.01669 2.04756
D29 -2.10962 -0.00002 -0.01183 -0.00462 -0.01644 -2.12606
D30 3.08801 0.00001 -0.00798 -0.00429 -0.01227 3.07574
D31 -1.11073 0.00001 -0.00872 -0.00458 -0.01330 -1.12402
D32 0.99860 0.00001 -0.00850 -0.00455 -0.01305 0.98554
D33 3.03618 0.00007 0.00213 0.00510 0.00724 3.04343
D34 0.14093 0.00001 -0.01993 -0.00173 -0.02168 0.11925
D35 -0.13830 0.00010 0.00541 0.00516 0.01058 -0.12772
D36 -3.03355 0.00003 -0.01665 -0.00168 -0.01834 -3.05190
RMS Force 0.000064 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.449590 -0.849840 1.034448
2 6 0 -4.894336 -0.414596 0.795402
3 6 0 -5.777402 -1.669273 0.844670
4 8 0 -3.072541 -1.760774 1.779830
5 8 0 -2.480093 -0.144765 0.396143
6 16 0 -5.696906 -2.685237 -0.597950
7 6 0 -5.227411 1.745672 -0.353850
8 6 0 -5.325532 2.457089 -1.679297
9 8 0 -5.278196 2.355098 0.731443
10 7 0 -5.113096 0.362691 -0.388114
11 1 0 -5.150112 0.234069 1.697451
12 1 0 -5.511913 -2.249726 1.762291
13 1 0 -6.850731 -1.357490 0.917725
14 1 0 -1.606096 -0.474643 0.668553
15 1 0 -4.600759 -3.376356 -0.324251
16 1 0 -5.480805 3.547219 -1.488887
17 1 0 -4.381980 2.319884 -2.261007
18 1 0 -6.183986 2.065666 -2.276603
19 1 0 -4.996715 -0.104988 -1.257697
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527702 0.000000
3 C 2.475114 1.535072 0.000000
4 O 1.235946 2.469865 2.863419 0.000000
5 O 1.358120 2.461867 3.660266 2.208409 0.000000
6 S 3.329239 2.782329 1.766300 3.660023 4.217832
7 C 3.438706 2.469509 3.660709 4.635862 3.418187
8 C 4.671119 3.815317 4.858133 5.901856 4.378769
9 O 3.702329 2.796899 4.056795 4.785857 3.767111
10 N 2.502233 1.432739 2.467780 3.656905 2.793793
11 H 2.122783 1.140123 2.177943 2.881404 2.994315
12 H 2.596654 2.164250 1.117783 2.487955 3.935626
13 H 3.440798 2.175199 1.120081 3.896227 4.565657
14 H 1.916539 3.291234 4.342574 2.244890 0.973086
15 H 3.091041 3.179911 2.380126 3.061489 3.931841
16 H 5.461427 4.610629 5.722346 6.682742 5.117456
17 H 4.666533 4.132980 5.244598 5.890227 4.092935
18 H 5.190391 4.153566 4.884406 6.385717 5.074288
19 H 2.863971 2.078835 2.734302 3.958617 3.011671
6 7 8 9 10
6 S 0.000000
7 C 4.462394 0.000000
8 C 5.267898 1.507499 0.000000
9 O 5.229491 1.245729 2.413361 0.000000
10 N 3.110423 1.388120 2.469572 2.291365 0.000000
11 H 3.753691 2.549266 4.046606 2.334168 2.089856
12 H 2.407204 4.530143 5.833813 4.724582 3.407055
13 H 2.321959 3.725813 4.860223 4.036195 2.771933
14 H 4.819282 4.369099 5.285986 4.636346 3.757223
15 H 1.324423 5.160305 6.032457 5.867110 3.774526
16 H 6.299522 2.144316 1.117474 2.528254 3.389414
17 H 5.435626 2.163729 1.116916 3.123972 2.805862
18 H 5.062233 2.171270 1.116660 3.154769 2.759224
19 H 2.753765 2.072463 2.617271 3.176151 0.994204
11 12 13 14 15
11 H 0.000000
12 H 2.510845 0.000000
13 H 2.456244 1.817088 0.000000
14 H 3.757786 4.427481 5.324255 0.000000
15 H 4.174235 2.540306 3.268134 4.286444 0.000000
16 H 4.608587 6.646480 5.632464 5.986926 7.075787
17 H 4.539829 6.192335 5.451802 4.908894 6.020469
18 H 4.496304 5.948694 4.729300 6.007011 5.994489
19 H 2.978488 3.739741 3.120672 3.917063 3.424902
16 17 18 19
16 H 0.000000
17 H 1.819323 0.000000
18 H 1.819330 1.819916 0.000000
19 H 3.691396 2.695280 2.675728 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.831575 1.413226 -0.047453
2 6 0 0.212770 0.185132 0.617932
3 6 0 1.351817 -0.780198 0.974520
4 8 0 1.922096 1.925002 0.228971
5 8 0 0.097743 2.027151 -1.011339
6 16 0 2.011722 -1.680431 -0.394393
7 6 0 -2.175883 -0.241294 0.158613
8 6 0 -3.179102 -0.867769 -0.776071
9 8 0 -2.521404 0.411750 1.161603
10 7 0 -0.833485 -0.453011 -0.124270
11 1 0 -0.233085 0.581083 1.589692
12 1 0 2.150969 -0.201579 1.499871
13 1 0 0.960925 -1.563807 1.672905
14 1 0 0.565932 2.823092 -1.318215
15 1 0 2.851865 -0.775555 -0.873407
16 1 0 -4.206097 -0.669209 -0.382874
17 1 0 -3.086982 -0.421208 -1.795677
18 1 0 -3.022094 -1.971235 -0.844204
19 1 0 -0.569139 -0.909423 -0.967035
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6940D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000177687 0.000008731 0.000234168
2 6 -0.000204166 0.000017016 -0.000008904
3 6 -0.000061047 -0.000047347 -0.000040078
4 8 0.000091338 -0.000015466 -0.000068922
5 8 -0.000080628 0.000014629 0.000019070
6 16 -0.000052808 -0.000010985 -0.000098714
7 6 -0.000073454 -0.000017410 -0.000002755
8 6 -0.000015525 -0.000008344 0.000006140
9 8 0.000035894 0.000069936 0.000001833
10 7 0.000347609 0.000164608 -0.000082929
11 1 -0.000006857 0.000033889 -0.000103118
12 1 -0.000017185 -0.000057530 0.000038193
13 1 0.000022772 -0.000047055 0.000085308
14 1 -0.000050492 -0.000005786 -0.000016057
15 1 -0.000002514 -0.000001452 0.000035866
16 1 0.000007847 -0.000021492 0.000014932
17 1 -0.000008181 -0.000002492 0.000011536
18 1 0.000008461 -0.000012293 0.000020320
19 1 -0.000118752 -0.000061155 -0.000045887
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 20 21 22 23
DE= -1.51D-05 DEPred=-1.17D-05 R= 1.29D+00
ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1
ITU= 1 1 0
Eigenvalues --- 0.00008 0.00183 0.00234 0.00456 0.00641
Eigenvalues --- 0.00736 0.01915 0.02422 0.03669 0.03960
Eigenvalues --- 0.04689 0.05259 0.05760 0.05934 0.06828
Eigenvalues --- 0.07274 0.07527 0.11746 0.13474 0.15693
Eigenvalues --- 0.15970 0.16020 0.16077 0.16382 0.17755
Eigenvalues --- 0.18710 0.20014 0.20533 0.22095 0.23507
Eigenvalues --- 0.24773 0.25811 0.26012 0.26137 0.27617
Eigenvalues --- 0.32215 0.32265 0.32290 0.32293 0.32461
Eigenvalues --- 0.33097 0.33998 0.37489 0.42651 0.45710
Eigenvalues --- 0.51942 0.53999 0.61279 0.69206 1.01228
Eigenvalue 1 is 7.57D-05 Eigenvector:
D6 D5 D4 D3 D2
1 0.41151 0.40801 0.40365 0.38375 0.38024
D1 D22 D18 D20 D34
1 0.37588 -0.09194 -0.08815 -0.08661 -0.07852
DidBck=F Rises=F RFO-DIIS coefs: 1.18874 0.97396 -0.41101 -1.31593
0.56424
R1 2.88694 0.00016 -0.00028 0.00066 0.00038 2.88732
R2 2.33560 0.00000 0.00013 0.00012 0.00025 2.33585
R3 2.56647 -0.00009 -0.00060 -0.00022 -0.00082 2.56565
R4 2.90087 0.00020 0.00013 -0.00033 -0.00019 2.90067
R5 2.70748 0.00010 -0.00098 0.00061 -0.00037 2.70711
R6 2.15452 -0.00006 0.00032 -0.00030 0.00002 2.15454
R7 3.33782 0.00006 -0.00023 0.00014 -0.00009 3.33774
R8 2.11230 0.00006 -0.00022 0.00006 -0.00016 2.11215
R9 2.11665 -0.00003 -0.00001 -0.00023 -0.00024 2.11641
R10 1.83887 -0.00005 0.00024 -0.00006 0.00017 1.83904
R11 2.50280 0.00001 0.00081 0.00030 0.00110 2.50390
R12 2.84876 -0.00007 0.00004 0.00008 0.00012 2.84888
R13 2.35409 0.00003 0.00005 0.00001 0.00005 2.35414
R14 2.62317 0.00001 -0.00152 0.00020 -0.00133 2.62184
R15 2.11172 -0.00002 0.00010 -0.00006 0.00005 2.11177
R16 2.11066 -0.00001 0.00004 0.00001 0.00004 2.11071
R17 2.11018 -0.00001 -0.00011 -0.00003 -0.00015 2.11003
R18 1.87877 0.00006 -0.00066 0.00005 -0.00061 1.87817
A1 2.20539 0.00023 0.00189 0.00159 0.00344 2.20884
A2 2.04164 -0.00022 -0.00257 -0.00157 -0.00417 2.03747
A3 2.03567 -0.00001 0.00053 -0.00005 0.00046 2.03612
A4 1.88193 0.00010 0.00139 0.00093 0.00232 1.88425
A5 2.01331 -0.00012 -0.00409 -0.00094 -0.00502 2.00829
A6 1.82394 -0.00001 0.00083 0.00016 0.00099 1.82493
A7 1.96286 0.00004 0.00097 -0.00058 0.00039 1.96325
A8 1.88659 -0.00001 0.00029 0.00051 0.00080 1.88739
A9 1.88667 -0.00001 0.00081 0.00005 0.00085 1.88752
A10 2.00171 0.00002 -0.00115 -0.00042 -0.00158 2.00013
A11 1.89036 0.00004 0.00008 0.00011 0.00019 1.89055
A12 1.90268 0.00001 0.00038 0.00026 0.00064 1.90333
A13 1.94011 -0.00002 -0.00101 -0.00025 -0.00126 1.93885
A14 1.83077 -0.00002 0.00072 0.00052 0.00123 1.83200
A15 1.89505 -0.00005 0.00117 -0.00019 0.00097 1.89603
A16 1.91091 -0.00003 -0.00025 0.00020 -0.00005 1.91086
A17 1.74070 -0.00008 -0.00043 -0.00071 -0.00114 1.73956
A18 2.13232 -0.00003 -0.00008 -0.00015 -0.00023 2.13209
A19 2.04185 -0.00007 0.00038 -0.00017 0.00021 2.04206
A20 2.10861 0.00010 -0.00021 0.00034 0.00012 2.10874
A21 1.89610 -0.00002 -0.00021 -0.00006 -0.00027 1.89583
A22 1.92300 0.00000 -0.00089 -0.00033 -0.00122 1.92178
A23 1.93363 -0.00003 0.00124 0.00021 0.00145 1.93508
A24 1.90283 0.00001 -0.00016 -0.00001 -0.00017 1.90265
A25 1.90316 0.00002 0.00000 0.00014 0.00014 1.90330
A26 1.90477 0.00001 0.00001 0.00005 0.00006 1.90483
A27 2.13258 0.00003 0.00175 0.00055 0.00185 2.13443
A28 2.03692 -0.00001 0.00134 0.00064 0.00153 2.03846
A29 2.09427 -0.00001 0.00260 0.00057 0.00273 2.09700
D1 -0.61140 0.00004 0.08331 0.03246 0.11576 -0.49563
D2 -2.82137 -0.00001 0.08393 0.03318 0.11710 -2.70427
D3 1.39303 0.00007 0.08463 0.03353 0.11815 1.51118
D4 2.56490 0.00001 0.09077 0.03355 0.12432 2.68922
D5 0.35492 -0.00004 0.09139 0.03426 0.12566 0.48059
D6 -1.71386 0.00004 0.09209 0.03461 0.12671 -1.58715
D7 3.07830 0.00003 -0.00212 -0.00010 -0.00220 3.07610
D8 -0.03203 0.00000 0.00459 0.00084 0.00542 -0.02661
D9 -1.32908 -0.00001 0.01701 -0.00261 0.01440 -1.31468
D10 0.84896 0.00001 0.01490 -0.00315 0.01175 0.86071
D11 2.90792 -0.00002 0.01655 -0.00318 0.01338 2.92130
D12 0.91009 -0.00005 0.01346 -0.00354 0.00992 0.92001
D13 3.08813 -0.00003 0.01136 -0.00409 0.00727 3.09540
D14 -1.13609 -0.00006 0.01301 -0.00411 0.00890 -1.12719
D15 2.99153 -0.00004 0.01523 -0.00350 0.01173 3.00326
D16 -1.11362 -0.00002 0.01313 -0.00404 0.00909 -1.10453
D17 0.94534 -0.00005 0.01478 -0.00407 0.01071 0.95606
D18 -1.74128 0.00006 -0.02686 -0.00242 -0.02928 -1.77057
D19 1.18962 0.00013 -0.00015 0.00705 0.00690 1.19652
D20 2.37368 -0.00003 -0.02625 -0.00244 -0.02869 2.34499
D21 -0.97860 0.00005 0.00047 0.00703 0.00750 -0.97110
D22 0.29229 -0.00003 -0.02772 -0.00275 -0.03047 0.26182
D23 -3.05999 0.00004 -0.00100 0.00672 0.00572 -3.05428
D24 1.44361 0.00003 -0.00568 0.00277 -0.00291 1.44070
D25 -0.70801 -0.00003 -0.00409 0.00315 -0.00094 -0.70895
D26 -2.75283 0.00005 -0.00538 0.00321 -0.00217 -2.75500
D27 -0.03586 0.00000 -0.01257 -0.00439 -0.01696 -0.05282
D28 2.04756 0.00000 -0.01342 -0.00464 -0.01806 2.02950
D29 -2.12606 0.00000 -0.01318 -0.00465 -0.01783 -2.14390
D30 3.07574 0.00000 -0.00948 -0.00346 -0.01294 3.06280
D31 -1.12402 0.00000 -0.01033 -0.00371 -0.01404 -1.13807
D32 0.98554 0.00000 -0.01010 -0.00372 -0.01382 0.97172
D33 3.04343 0.00007 0.00472 0.00494 0.00970 3.05312
D34 0.11925 -0.00001 -0.02265 -0.00485 -0.02753 0.09172
D35 -0.12772 0.00007 0.00776 0.00584 0.01364 -0.11408
D36 -3.05190 0.00000 -0.01960 -0.00394 -0.02358 -3.07547
RMS Force 0.000063 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.439148 -0.869426 1.010764
2 6 0 -4.881429 -0.416007 0.790038
3 6 0 -5.782338 -1.657307 0.850588
4 8 0 -3.067989 -1.853853 1.659635
5 8 0 -2.464797 -0.086708 0.480385
6 16 0 -5.715886 -2.684715 -0.584567
7 6 0 -5.225777 1.742755 -0.359746
8 6 0 -5.333945 2.452559 -1.685348
9 8 0 -5.275175 2.353019 0.725173
10 7 0 -5.098836 0.361564 -0.393304
11 1 0 -5.117591 0.238389 1.693309
12 1 0 -5.522662 -2.235304 1.771317
13 1 0 -6.851026 -1.330236 0.922902
14 1 0 -1.592994 -0.437910 0.732751
15 1 0 -4.626557 -3.385776 -0.306138
16 1 0 -5.512319 3.539152 -1.494819
17 1 0 -4.384792 2.335295 -2.262332
18 1 0 -6.181101 2.044213 -2.287290
19 1 0 -5.003838 -0.110005 -1.263018
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527902 0.000000
3 C 2.477287 1.534969 0.000000
4 O 1.236077 2.472279 2.839168 0.000000
5 O 1.357686 2.458543 3.689160 2.208455 0.000000
6 S 3.320225 2.780808 1.766254 3.569052 4.295735
7 C 3.448744 2.469986 3.651724 4.655055 3.416982
8 C 4.679194 3.815884 4.850054 5.904968 4.401168
9 O 3.719773 2.797633 4.044213 4.841762 3.729667
10 N 2.498261 1.432542 2.467849 3.639638 2.811128
11 H 2.123745 1.140135 2.178470 2.929074 2.934994
12 H 2.604821 2.164239 1.117701 2.486643 3.953923
13 H 3.443976 2.175495 1.119955 3.889513 4.580522
14 H 1.916190 3.289007 4.364793 2.244910 0.973177
15 H 3.078342 3.175860 2.379380 2.939419 4.021899
16 H 5.478280 4.611060 5.707629 6.708936 5.131830
17 H 4.677354 4.139235 5.252073 5.887678 4.132187
18 H 5.185052 4.148707 4.868936 6.361179 5.100172
19 H 2.862701 2.079341 2.732679 3.915407 3.080052
6 7 8 9 10
6 S 0.000000
7 C 4.460185 0.000000
8 C 5.267749 1.507562 0.000000
9 O 5.223831 1.245757 2.413291 0.000000
10 N 3.114024 1.387419 2.469193 2.290847 0.000000
11 H 3.753827 2.547520 4.045328 2.331047 2.090329
12 H 2.406137 4.522668 5.827539 4.712576 3.407188
13 H 2.322848 3.705387 4.838806 4.011081 2.768529
14 H 4.876648 4.375610 5.310059 4.620369 3.768035
15 H 1.325008 5.163697 6.040593 5.866692 3.777989
16 H 6.293372 2.144187 1.117499 2.528144 3.388418
17 H 5.457766 2.162913 1.116939 3.117416 2.810470
18 H 5.047618 2.172314 1.116581 3.160854 2.754957
19 H 2.756164 2.073132 2.618027 3.176951 0.993884
11 12 13 14 15
11 H 0.000000
12 H 2.507853 0.000000
13 H 2.461485 1.817555 0.000000
14 H 3.715217 4.444270 5.336600 0.000000
15 H 4.168150 2.538190 3.268646 4.355653 0.000000
16 H 4.605975 6.634161 5.598969 6.011672 7.081819
17 H 4.536640 6.201246 5.446480 4.945233 6.051099
18 H 4.498580 5.934652 4.705427 6.027629 5.985511
19 H 2.978958 3.740757 3.111160 3.965409 3.433458
16 17 18 19
16 H 0.000000
17 H 1.819248 0.000000
18 H 1.819375 1.819911 0.000000
19 H 3.691698 2.713179 2.660026 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.837274 1.412411 -0.045206
2 6 0 0.209333 0.185090 0.613472
3 6 0 1.339723 -0.788205 0.975472
4 8 0 1.974019 1.854745 0.154889
5 8 0 0.052050 2.115176 -0.901275
6 16 0 2.016998 -1.671261 -0.396084
7 6 0 -2.176524 -0.252974 0.148050
8 6 0 -3.175062 -0.875574 -0.794305
9 8 0 -2.527133 0.381685 1.161062
10 7 0 -0.833166 -0.442719 -0.142325
11 1 0 -0.243113 0.579888 1.582665
12 1 0 2.133375 -0.218558 1.518494
13 1 0 0.936469 -1.579233 1.658085
14 1 0 0.533308 2.902079 -1.211515
15 1 0 2.864153 -0.759757 -0.851206
16 1 0 -4.202265 -0.708343 -0.387254
17 1 0 -3.100918 -0.399313 -1.801892
18 1 0 -2.996887 -1.973306 -0.894258
19 1 0 -0.563887 -0.901586 -0.981809
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6940D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000092970 -0.000124265 0.000504407
2 6 -0.000224343 -0.000013716 0.000187419
3 6 -0.000019129 0.000045478 0.000012342
4 8 0.000132586 -0.000029398 -0.000148694
5 8 -0.000171316 0.000098200 -0.000094068
6 16 -0.000157326 -0.000037344 -0.000174726
7 6 -0.000082112 0.000352040 0.000091865
8 6 0.000001433 -0.000007821 0.000001574
9 8 0.000002411 0.000024861 -0.000050372
10 7 0.000612723 -0.000083889 -0.000155084
11 1 -0.000026102 0.000025197 -0.000171480
12 1 -0.000031512 -0.000059085 -0.000012992
13 1 0.000029294 -0.000062288 0.000130560
14 1 -0.000074947 0.000011724 -0.000058472
15 1 0.000089973 -0.000006640 0.000051557
16 1 0.000011132 -0.000027950 0.000004093
17 1 -0.000003613 -0.000004746 0.000000943
18 1 -0.000004734 -0.000010825 0.000018998
19 1 -0.000177388 -0.000089533 -0.000137869
-------------------------------------------------------------------
Berny optimization.
DE= -1.51D-05 DEPred=-1.21D-05 R= 1.25D+00
ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1
ITU= 1 1 1 0
Eigenvalues --- 0.00001 0.00183 0.00310 0.00515 0.00640
Eigenvalues --- 0.00729 0.01927 0.02428 0.03703 0.04219
Eigenvalues --- 0.04752 0.05341 0.05759 0.05930 0.06908
Eigenvalues --- 0.07271 0.07532 0.11767 0.13497 0.15745
Eigenvalues --- 0.15975 0.16019 0.16080 0.16402 0.18055
Eigenvalues --- 0.18810 0.20014 0.20964 0.22659 0.23563
Eigenvalues --- 0.24806 0.25823 0.26015 0.26392 0.31052
Eigenvalues --- 0.32219 0.32265 0.32291 0.32296 0.32562
Eigenvalues --- 0.33979 0.35461 0.37469 0.45127 0.46440
Eigenvalues --- 0.52691 0.59669 0.64412 0.77176 1.01558
D6 D5 D4 D3 D2
1 0.40861 0.40511 0.40050 0.38293 0.37943
D1 D22 D18 D20 D34
1 0.37482 -0.10218 -0.09840 -0.09580 -0.09533
DidBck=F Rises=F RFO-DIIS coefs: -1.21248 4.04650 -1.71506 0.25753
-0.37649
R1 2.88732 0.00002 -0.00084 0.00078 -0.00006 2.88726
R2 2.33585 -0.00001 0.00006 0.00008 0.00015 2.33600
R3 2.56565 -0.00005 0.00046 -0.00062 -0.00016 2.56549
R4 2.90067 0.00015 -0.00020 0.00064 0.00044 2.90111
R5 2.70711 0.00021 -0.00021 0.00026 0.00005 2.70716
R6 2.15454 -0.00012 0.00043 -0.00039 0.00004 2.15458
R7 3.33774 0.00012 0.00004 0.00018 0.00022 3.33796
R8 2.11215 0.00001 -0.00010 0.00024 0.00014 2.11229
R9 2.11641 -0.00004 0.00022 -0.00030 -0.00009 2.11632
R10 1.83904 -0.00009 0.00008 -0.00008 0.00000 1.83904
R11 2.50390 0.00009 -0.00044 0.00019 -0.00024 2.50366
R12 2.84888 -0.00005 0.00002 -0.00016 -0.00014 2.84874
R13 2.35414 -0.00003 0.00008 -0.00013 -0.00005 2.35409
R14 2.62184 0.00033 0.00041 -0.00022 0.00019 2.62203
R15 2.11177 -0.00003 0.00008 -0.00010 -0.00002 2.11175
R16 2.11071 0.00000 0.00003 -0.00004 -0.00001 2.11070
R17 2.11003 0.00000 0.00009 -0.00010 -0.00001 2.11002
R18 1.87817 0.00015 -0.00010 0.00007 -0.00003 1.87814
A1 2.20884 0.00049 -0.00230 0.00130 -0.00106 2.20778
A2 2.03747 -0.00062 0.00274 -0.00120 0.00149 2.03896
A3 2.03612 0.00014 -0.00029 -0.00016 -0.00050 2.03562
A4 1.88425 0.00017 -0.00155 0.00166 0.00011 1.88436
A5 2.00829 -0.00032 0.00298 -0.00133 0.00165 2.00994
A6 1.82493 0.00004 -0.00053 -0.00021 -0.00074 1.82419
A7 1.96325 0.00014 -0.00029 -0.00034 -0.00063 1.96262
A8 1.88739 -0.00004 -0.00089 0.00079 -0.00011 1.88728
A9 1.88752 0.00001 0.00008 -0.00046 -0.00037 1.88715
A10 2.00013 0.00000 -0.00042 -0.00039 -0.00081 1.99932
A11 1.89055 0.00004 -0.00052 0.00066 0.00013 1.89068
A12 1.90333 0.00005 -0.00031 0.00034 0.00003 1.90336
A13 1.93885 -0.00002 0.00038 -0.00024 0.00013 1.93898
A14 1.83200 -0.00001 0.00043 0.00004 0.00047 1.83247
A15 1.89603 -0.00007 0.00054 -0.00045 0.00010 1.89612
A16 1.91086 0.00001 0.00016 -0.00054 -0.00038 1.91048
A17 1.73956 -0.00013 0.00119 -0.00109 0.00010 1.73966
A18 2.13209 0.00000 0.00025 -0.00029 -0.00005 2.13205
A19 2.04206 -0.00011 0.00012 -0.00006 0.00006 2.04212
A20 2.10874 0.00011 -0.00041 0.00037 -0.00005 2.10869
A21 1.89583 -0.00001 0.00021 -0.00015 0.00005 1.89588
A22 1.92178 0.00001 0.00019 -0.00035 -0.00016 1.92163
A23 1.93508 -0.00003 -0.00006 0.00006 0.00000 1.93508
A24 1.90265 0.00001 -0.00002 0.00006 0.00004 1.90269
A25 1.90330 0.00002 -0.00022 0.00025 0.00003 1.90332
A26 1.90483 0.00001 -0.00010 0.00013 0.00004 1.90487
A27 2.13443 0.00003 -0.00070 0.00045 -0.00070 2.13373
A28 2.03846 0.00001 -0.00068 0.00063 -0.00050 2.03796
A29 2.09700 -0.00003 -0.00122 0.00061 -0.00105 2.09595
D1 -0.49563 0.00009 -0.03179 0.02647 -0.00534 -0.50097
D2 -2.70427 0.00000 -0.03237 0.02656 -0.00582 -2.71009
D3 1.51118 0.00014 -0.03375 0.02799 -0.00577 1.50542
D4 2.68922 -0.00003 -0.03147 0.02819 -0.00328 2.68594
D5 0.48059 -0.00013 -0.03205 0.02828 -0.00376 0.47682
D6 -1.58715 0.00001 -0.03343 0.02972 -0.00371 -1.59086
D7 3.07610 0.00010 -0.00092 -0.00069 -0.00158 3.07451
D8 -0.02661 -0.00003 -0.00051 0.00082 0.00029 -0.02633
D9 -1.31468 0.00005 0.00508 -0.00111 0.00397 -1.31071
D10 0.86071 0.00006 0.00484 -0.00118 0.00366 0.86437
D11 2.92130 0.00003 0.00502 -0.00115 0.00387 2.92517
D12 0.92001 -0.00013 0.00757 -0.00181 0.00575 0.92576
D13 3.09540 -0.00012 0.00732 -0.00188 0.00544 3.10084
D14 -1.12719 -0.00015 0.00750 -0.00185 0.00565 -1.12154
D15 3.00326 -0.00006 0.00690 -0.00206 0.00483 3.00809
D16 -1.10453 -0.00005 0.00666 -0.00213 0.00452 -1.10001
D17 0.95606 -0.00008 0.00683 -0.00210 0.00473 0.96079
D18 -1.77057 0.00008 0.00902 -0.00263 0.00639 -1.76418
D19 1.19652 0.00016 -0.01617 0.00843 -0.00773 1.18879
D20 2.34499 -0.00001 0.00897 -0.00354 0.00543 2.35042
D21 -0.97110 0.00007 -0.01623 0.00753 -0.00870 -0.97980
D22 0.26182 -0.00006 0.01021 -0.00401 0.00619 0.26801
D23 -3.05428 0.00003 -0.01499 0.00706 -0.00793 -3.06221
D24 1.44070 -0.00002 0.00914 0.00672 0.01587 1.45657
D25 -0.70895 -0.00006 0.00989 0.00632 0.01621 -0.69274
D26 -2.75500 0.00003 0.00881 0.00695 0.01576 -2.73924
D27 -0.05282 0.00000 0.00366 -0.00368 -0.00002 -0.05284
D28 2.02950 0.00001 0.00387 -0.00390 -0.00003 2.02947
D29 -2.14390 0.00001 0.00384 -0.00392 -0.00009 -2.14398
D30 3.06280 0.00000 0.00134 -0.00291 -0.00157 3.06123
D31 -1.13807 0.00001 0.00155 -0.00313 -0.00158 -1.13965
D32 0.97172 0.00000 0.00152 -0.00315 -0.00164 0.97008
D33 3.05312 0.00006 -0.01088 0.00594 -0.00491 3.04821
D34 0.09172 -0.00003 0.01515 -0.00549 0.00962 0.10134
D35 -0.11408 0.00006 -0.01315 0.00668 -0.00644 -0.12051
D36 -3.07547 -0.00003 0.01287 -0.00475 0.00809 -3.06738
RMS Force 0.000125 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.439462 -0.867456 1.008005
2 6 0 -4.882478 -0.416075 0.788109
3 6 0 -5.781852 -1.658762 0.848970
4 8 0 -3.067504 -1.848789 1.661239
5 8 0 -2.465310 -0.086698 0.474595
6 16 0 -5.709058 -2.688389 -0.584430
7 6 0 -5.226418 1.743687 -0.359138
8 6 0 -5.332916 2.455238 -1.683854
9 8 0 -5.275069 2.352772 0.726450
10 7 0 -5.103814 0.362039 -0.394179
11 1 0 -5.118468 0.237372 1.692139
12 1 0 -5.523666 -2.234660 1.771522
13 1 0 -6.851171 -1.333164 0.917796
14 1 0 -1.593611 -0.436846 0.728780
15 1 0 -4.631204 -3.401174 -0.292075
16 1 0 -5.509439 3.541912 -1.492131
17 1 0 -4.383721 2.336917 -2.260545
18 1 0 -6.180551 2.049063 -2.286579
19 1 0 -5.002488 -0.107286 -1.264374
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527872 0.000000
3 C 2.477549 1.535204 0.000000
4 O 1.236156 2.471670 2.839643 0.000000
5 O 1.357601 2.459569 3.689308 2.208105 0.000000
6 S 3.317034 2.780379 1.766371 3.567318 4.290947
7 C 3.446790 2.469624 3.653039 4.652818 3.416011
8 C 4.676705 3.815486 4.851983 5.903083 4.398125
9 O 3.717337 2.797220 4.045274 4.837384 3.729502
10 N 2.499570 1.432570 2.467548 3.641299 2.813865
11 H 2.123146 1.140156 2.178609 2.925658 2.937122
12 H 2.606935 2.164596 1.117774 2.488732 3.955920
13 H 3.444529 2.175690 1.119909 3.890336 4.581035
14 H 1.915870 3.289468 4.364503 2.243975 0.973178
15 H 3.087100 3.184455 2.379490 2.944570 4.032944
16 H 5.475218 4.610665 5.709814 6.705702 5.128503
17 H 4.673655 4.137875 5.252552 5.884976 4.127371
18 H 5.184007 4.149169 4.872227 6.361570 5.097898
19 H 2.860877 2.079048 2.735088 3.916147 3.075989
6 7 8 9 10
6 S 0.000000
7 C 4.463967 0.000000
8 C 5.273245 1.507488 0.000000
9 O 5.226859 1.245733 2.413174 0.000000
10 N 3.115706 1.387520 2.469258 2.290885 0.000000
11 H 3.753883 2.547229 4.045028 2.330664 2.090091
12 H 2.406397 4.522755 5.828478 4.711529 3.407254
13 H 2.323304 3.706400 4.840008 4.013332 2.765547
14 H 4.871434 4.374423 5.307293 4.618994 3.771046
15 H 1.324878 5.179612 6.060282 5.878763 3.794148
16 H 6.299239 2.144151 1.117487 2.528059 3.388454
17 H 5.460730 2.162732 1.116935 3.117193 2.811049
18 H 5.055993 2.172246 1.116575 3.160772 2.754376
19 H 2.761097 2.072608 2.617571 3.176408 0.993867
11 12 13 14 15
11 H 0.000000
12 H 2.506278 0.000000
13 H 2.463423 1.817640 0.000000
14 H 3.715811 4.445760 5.336765 0.000000
15 H 4.172955 2.532918 3.266299 4.365359 0.000000
16 H 4.605694 6.634788 5.601282 6.008051 7.100554
17 H 4.535598 6.201318 5.446068 4.941107 6.071393
18 H 4.498938 5.937168 4.707145 6.025957 6.006963
19 H 2.978794 3.743529 3.111635 3.962540 3.454405
16 17 18 19
16 H 0.000000
17 H 1.819262 0.000000
18 H 1.819378 1.819927 0.000000
19 H 3.691276 2.710970 2.661311 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.833888 1.411252 -0.045593
2 6 0 0.208385 0.182915 0.613443
3 6 0 1.340720 -0.788492 0.975433
4 8 0 1.968272 1.857832 0.158905
5 8 0 0.049990 2.111417 -0.904869
6 16 0 2.022652 -1.665336 -0.397949
7 6 0 -2.177229 -0.254848 0.148419
8 6 0 -3.176058 -0.875880 -0.794545
9 8 0 -2.527571 0.380298 1.161189
10 7 0 -0.833860 -0.448197 -0.140002
11 1 0 -0.243866 0.577746 1.582738
12 1 0 2.131868 -0.218234 1.521612
13 1 0 0.938094 -1.582393 1.654999
14 1 0 0.530328 2.899687 -1.213056
15 1 0 2.882935 -0.758141 -0.836368
16 1 0 -4.203277 -0.707146 -0.388185
17 1 0 -3.100441 -0.399585 -1.802001
18 1 0 -2.999433 -1.973858 -0.894480
19 1 0 -0.565391 -0.901379 -0.982808
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.8090D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000036919 -0.000248270 0.000729486
2 6 -0.000331994 -0.000113154 0.000261598
3 6 0.000138446 0.000076672 0.000019954
4 8 0.000109925 -0.000059499 -0.000199096
5 8 -0.000290548 0.000211609 -0.000244834
6 16 -0.000235719 -0.000057583 -0.000151199
7 6 -0.000134089 0.000432564 0.000113102
8 6 0.000011260 0.000005240 -0.000030337
9 8 0.000009512 0.000057374 -0.000017718
10 7 0.000910002 -0.000189649 -0.000160041
11 1 -0.000063815 0.000020027 -0.000152111
12 1 -0.000035416 0.000005444 -0.000077022
13 1 0.000027213 -0.000033809 0.000147746
14 1 -0.000031234 0.000025978 -0.000089702
15 1 0.000155442 0.000019040 0.000026581
16 1 0.000008834 -0.000019404 0.000000122
17 1 -0.000002355 0.000001463 -0.000012368
18 1 -0.000010458 -0.000008824 0.000010227
19 1 -0.000198087 -0.000125219 -0.000174390
-------------------------------------------------------------------
Berny optimization.
DE= 1.26D-05 DEPred=-1.97D-05 R=-6.43D-01
Trust test=-6.43D-01 RLast= 4.07D-02 DXMaxT set to 7.50D-01
ITU= -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1
ITU= 1 1 1 1 0
Eigenvalues --- 0.00002 0.00183 0.00295 0.00445 0.00640
Eigenvalues --- 0.00701 0.01871 0.02415 0.03669 0.03875
Eigenvalues --- 0.04683 0.05263 0.05768 0.05928 0.06823
Eigenvalues --- 0.07271 0.07530 0.11721 0.13539 0.15744
Eigenvalues --- 0.15975 0.16018 0.16073 0.16376 0.17474
Eigenvalues --- 0.18636 0.20016 0.20423 0.21758 0.23515
Eigenvalues --- 0.24848 0.25491 0.25863 0.26201 0.26650
Eigenvalues --- 0.32212 0.32266 0.32288 0.32291 0.32387
Eigenvalues --- 0.32869 0.34001 0.37500 0.42836 0.45653
Eigenvalues --- 0.51124 0.53514 0.61113 0.68590 1.01182
D6 D5 D4 D3 D2
1 0.39811 0.39449 0.38855 0.38080 0.37718
D1 D34 D22 D18 D20
1 0.37124 -0.12164 -0.11578 -0.11242 -0.10722
DidBck=F Rises=F RFO-DIIS coefs: 1.46148 -3.86394 4.51016 -0.66496
-0.44274
R1 2.88726 -0.00019 -0.00134 0.00068 -0.00065 2.88661
R2 2.33600 -0.00002 -0.00053 0.00009 -0.00044 2.33555
R3 2.56549 0.00004 0.00202 -0.00031 0.00171 2.56721
R4 2.90111 -0.00004 0.00054 0.00016 0.00069 2.90181
R5 2.70716 0.00022 0.00035 -0.00002 0.00033 2.70749
R6 2.15458 -0.00010 0.00040 -0.00014 0.00026 2.15485
R7 3.33796 0.00012 -0.00021 0.00002 -0.00018 3.33777
R8 2.11229 -0.00007 0.00028 0.00016 0.00044 2.11273
R9 2.11632 -0.00003 0.00084 -0.00026 0.00058 2.11690
R10 1.83904 -0.00006 -0.00026 0.00005 -0.00021 1.83883
R11 2.50366 0.00012 -0.00297 -0.00019 -0.00316 2.50050
R12 2.84874 0.00002 -0.00012 -0.00017 -0.00029 2.84845
R13 2.35409 0.00001 0.00004 0.00004 0.00008 2.35418
R14 2.62203 0.00048 0.00263 -0.00058 0.00205 2.62408
R15 2.11175 -0.00002 -0.00002 -0.00006 -0.00007 2.11167
R16 2.11070 0.00000 -0.00010 -0.00006 -0.00016 2.11054
R17 2.11002 0.00001 0.00036 -0.00008 0.00028 2.11031
R18 1.87814 0.00019 0.00120 -0.00006 0.00114 1.87928
A1 2.20778 0.00066 -0.00907 -0.00025 -0.00936 2.19842
A2 2.03896 -0.00100 0.01080 0.00040 0.01117 2.05013
A3 2.03562 0.00035 -0.00110 -0.00016 -0.00129 2.03433
A4 1.88436 0.00018 -0.00602 0.00043 -0.00560 1.87876
A5 2.00994 -0.00053 0.01243 0.00012 0.01255 2.02250
A6 1.82419 0.00011 -0.00261 -0.00035 -0.00297 1.82121
A7 1.96262 0.00028 -0.00047 -0.00036 -0.00084 1.96178
A8 1.88728 -0.00008 -0.00242 0.00026 -0.00218 1.88511
A9 1.88715 0.00004 -0.00176 -0.00010 -0.00186 1.88529
A10 1.99932 0.00001 0.00347 0.00032 0.00378 2.00310
A11 1.89068 -0.00002 -0.00080 0.00009 -0.00072 1.88995
A12 1.90336 0.00005 -0.00179 -0.00025 -0.00203 1.90133
A13 1.93898 0.00001 0.00311 0.00066 0.00376 1.94274
A14 1.83247 -0.00001 -0.00255 -0.00040 -0.00295 1.82951
A15 1.89612 -0.00005 -0.00183 -0.00050 -0.00233 1.89379
A16 1.91048 0.00009 0.00017 -0.00014 0.00003 1.91051
A17 1.73966 -0.00012 0.00357 -0.00028 0.00329 1.74295
A18 2.13205 -0.00001 0.00043 -0.00035 0.00006 2.13211
A19 2.04212 -0.00011 -0.00023 -0.00007 -0.00031 2.04180
A20 2.10869 0.00012 -0.00043 0.00045 0.00001 2.10869
A21 1.89588 0.00000 0.00057 -0.00019 0.00038 1.89627
A22 1.92163 0.00002 0.00296 -0.00013 0.00283 1.92446
A23 1.93508 -0.00003 -0.00326 -0.00007 -0.00333 1.93175
A24 1.90269 0.00000 0.00035 0.00008 0.00043 1.90312
A25 1.90332 0.00001 -0.00039 0.00023 -0.00016 1.90317
A26 1.90487 0.00000 -0.00021 0.00007 -0.00014 1.90473
A27 2.13373 0.00007 -0.00388 0.00058 -0.00467 2.12906
A28 2.03796 -0.00001 -0.00366 0.00009 -0.00497 2.03299
A29 2.09595 -0.00004 -0.00601 0.00039 -0.00700 2.08895
D1 -0.50097 0.00013 -0.27766 0.00382 -0.27386 -0.77483
D2 -2.71009 0.00000 -0.28140 0.00386 -0.27755 -2.98764
D3 1.50542 0.00017 -0.28430 0.00414 -0.28016 1.22526
D4 2.68594 -0.00008 -0.29562 0.00383 -0.29178 2.39416
D5 0.47682 -0.00021 -0.29935 0.00387 -0.29547 0.18135
D6 -1.59086 -0.00004 -0.30225 0.00416 -0.29807 -1.88893
D7 3.07451 0.00015 0.00391 -0.00051 0.00344 3.07796
D8 -0.02633 -0.00005 -0.01199 -0.00049 -0.01252 -0.03884
D9 -1.31071 0.00011 -0.02948 -0.00332 -0.03280 -1.34351
D10 0.86437 0.00013 -0.02354 -0.00215 -0.02568 0.83869
D11 2.92517 0.00008 -0.02718 -0.00284 -0.03001 2.89516
D12 0.92576 -0.00023 -0.01826 -0.00309 -0.02136 0.90440
D13 3.10084 -0.00022 -0.01232 -0.00192 -0.01424 3.08660
D14 -1.12154 -0.00026 -0.01596 -0.00261 -0.01857 -1.14011
D15 3.00809 -0.00006 -0.02233 -0.00326 -0.02559 2.98250
D16 -1.10001 -0.00005 -0.01639 -0.00209 -0.01848 -1.11849
D17 0.96079 -0.00009 -0.02003 -0.00278 -0.02281 0.93798
D18 -1.76418 0.00006 0.06622 0.00167 0.06786 -1.69631
D19 1.18879 0.00017 -0.02261 0.00810 -0.01447 1.17431
D20 2.35042 0.00000 0.06472 0.00128 0.06596 2.41638
D21 -0.97980 0.00011 -0.02411 0.00771 -0.01637 -0.99617
D22 0.26801 -0.00009 0.06918 0.00124 0.07038 0.33839
D23 -3.06221 0.00002 -0.01965 0.00767 -0.01195 -3.07416
D24 1.45657 -0.00010 0.01203 -0.00122 0.01081 1.46738
D25 -0.69274 -0.00009 0.00798 -0.00211 0.00586 -0.68688
D26 -2.73924 -0.00003 0.01006 -0.00162 0.00843 -2.73080
D27 -0.05284 0.00000 0.03977 -0.00200 0.03778 -0.01506
D28 2.02947 0.00000 0.04230 -0.00208 0.04022 2.06969
D29 -2.14398 0.00001 0.04186 -0.00212 0.03974 -2.10424
D30 3.06123 0.00000 0.03018 -0.00107 0.02911 3.09034
D31 -1.13965 0.00001 0.03271 -0.00116 0.03156 -1.10809
D32 0.97008 0.00001 0.03227 -0.00119 0.03108 1.00116
D33 3.04821 0.00007 -0.02389 0.00523 -0.01854 3.02967
D34 0.10134 -0.00004 0.06763 -0.00138 0.06613 0.16748
D35 -0.12051 0.00008 -0.03333 0.00613 -0.02708 -0.14759
D36 -3.06738 -0.00004 0.05819 -0.00048 0.05759 -3.00979
RMS Force 0.000186 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.462179 -0.820345 1.060639
2 6 0 -4.910239 -0.411185 0.797876
3 6 0 -5.767428 -1.684758 0.832763
4 8 0 -3.077663 -1.611433 1.928874
5 8 0 -2.499501 -0.244480 0.294366
6 16 0 -5.661223 -2.688185 -0.616919
7 6 0 -5.229848 1.751435 -0.346525
8 6 0 -5.319245 2.467105 -1.670114
9 8 0 -5.276912 2.358709 0.740196
10 7 0 -5.135716 0.366534 -0.384101
11 1 0 -5.191379 0.227794 1.699508
12 1 0 -5.496528 -2.264942 1.749245
13 1 0 -6.847171 -1.394484 0.901925
14 1 0 -1.623620 -0.541993 0.596320
15 1 0 -4.570583 -3.381644 -0.333196
16 1 0 -5.443028 3.560810 -1.477294
17 1 0 -4.385817 2.304726 -2.261463
18 1 0 -6.194109 2.099607 -2.258871
19 1 0 -4.986010 -0.093571 -1.252929
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.527526 0.000000
3 C 2.472511 1.535571 0.000000
4 O 1.235922 2.465378 2.905455 0.000000
5 O 1.358508 2.468395 3.611595 2.207815 0.000000
6 S 3.337487 2.783945 1.766274 3.783548 4.098612
7 C 3.423276 2.467534 3.672484 4.595456 3.442268
8 C 4.659725 3.813503 4.868596 5.883185 4.377537
9 O 3.674551 2.794653 4.074163 4.691660 3.832671
10 N 2.509319 1.432743 2.467309 3.673933 2.789854
11 H 2.120586 1.140296 2.177369 2.811256 3.073056
12 H 2.588362 2.164545 1.118007 2.512021 3.896295
13 H 3.437004 2.174720 1.120218 3.912912 4.538047
14 H 1.916604 3.295391 4.304992 2.243577 0.973066
15 H 3.119549 3.196610 2.381453 3.237193 3.811170
16 H 5.436855 4.608362 5.740869 6.629406 5.126730
17 H 4.653551 4.124408 5.234412 5.882728 4.072947
18 H 5.196991 4.158858 4.905271 6.404784 5.065954
19 H 2.864063 2.076637 2.737261 4.008686 2.932511
6 7 8 9 10
6 S 0.000000
7 C 4.468716 0.000000
8 C 5.272872 1.507336 0.000000
9 O 5.240286 1.245777 2.413117 0.000000
10 N 3.108323 1.388605 2.469800 2.291886 0.000000
11 H 3.753602 2.551316 4.047865 2.338460 2.088965
12 H 2.409355 4.538134 5.840866 4.737569 3.406760
13 H 2.320996 3.751156 4.884855 4.071650 2.772025
14 H 4.730785 4.376488 5.277219 4.667046 3.757854
15 H 1.323208 5.175259 6.046131 5.882408 3.790884
16 H 6.311719 2.144276 1.117449 2.527826 3.390120
17 H 5.409284 2.164603 1.116848 3.131600 2.800612
18 H 5.089492 2.169814 1.116726 3.146870 2.763785
19 H 2.755439 2.070042 2.615750 3.173461 0.994471
11 12 13 14 15
11 H 0.000000
12 H 2.511837 0.000000
13 H 2.451443 1.816558 0.000000
14 H 3.812939 4.392859 5.301473 0.000000
15 H 4.188713 2.537904 3.264533 4.196690 0.000000
16 H 4.611333 6.659790 5.673380 5.976684 7.089978
17 H 4.544433 6.180722 5.454305 4.888810 6.007259
18 H 4.491984 5.966650 4.756659 6.001628 6.032261
19 H 2.976968 3.740125 3.130446 3.863479 3.439464
16 17 18 19
16 H 0.000000
17 H 1.819441 0.000000
18 H 1.819368 1.819891 0.000000
19 H 3.689676 2.670057 2.698417 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.820605 1.412335 -0.058734
2 6 0 0.213130 0.187025 0.621651
3 6 0 1.363754 -0.764453 0.980443
4 8 0 1.826759 2.025470 0.314392
5 8 0 0.186618 1.897313 -1.158007
6 16 0 2.009981 -1.689613 -0.378304
7 6 0 -2.176795 -0.225772 0.167134
8 6 0 -3.184602 -0.865623 -0.753179
9 8 0 -2.517654 0.462498 1.147982
10 7 0 -0.836111 -0.471928 -0.097813
11 1 0 -0.225616 0.591768 1.593228
12 1 0 2.165231 -0.170861 1.485639
13 1 0 0.986458 -1.536429 1.699185
14 1 0 0.635539 2.705736 -1.460959
15 1 0 2.860049 -0.803776 -0.871818
16 1 0 -4.210793 -0.622025 -0.384008
17 1 0 -3.067085 -0.469519 -1.790792
18 1 0 -3.056534 -1.974880 -0.768158
19 1 0 -0.576492 -0.926039 -0.943599
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6863D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000204227 0.000084777 0.000602371
2 6 -0.000357515 -0.000269002 0.000279160
3 6 0.000158596 -0.000118996 0.000002369
4 8 0.000003565 -0.000093670 -0.000239984
5 8 -0.000523072 0.000206980 -0.000225218
6 16 -0.000231744 -0.000015894 -0.000047018
7 6 -0.000191951 0.000451340 0.000113108
8 6 -0.000011925 0.000049421 -0.000034773
9 8 0.000040901 0.000097926 -0.000049062
10 7 0.001109615 -0.000235629 -0.000033536
11 1 -0.000065023 0.000031234 -0.000074808
12 1 -0.000050831 0.000034130 -0.000068332
13 1 -0.000009668 -0.000019350 0.000068128
14 1 -0.000028617 -0.000033731 -0.000061401
15 1 0.000112102 0.000032544 0.000031915
16 1 -0.000003065 -0.000005074 -0.000000065
17 1 0.000000382 0.000009026 -0.000008032
18 1 0.000003576 -0.000007337 -0.000002484
19 1 -0.000159553 -0.000198694 -0.000252337
-------------------------------------------------------------------
Berny optimization.
22 23 25 26
DE= 4.61D-05 DEPred=-4.87D-05 R=-9.47D-01
ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00014 0.00066 0.00187 0.00297 0.00618
Eigenvalues --- 0.00624 0.01521 0.02401 0.03317 0.03784
Eigenvalues --- 0.04655 0.05166 0.05784 0.05909 0.06636
Eigenvalues --- 0.07279 0.07520 0.11148 0.13577 0.13905
Eigenvalues --- 0.15641 0.15970 0.15997 0.16107 0.16451
Eigenvalues --- 0.18771 0.19551 0.20073 0.21305 0.23457
Eigenvalues --- 0.24019 0.24914 0.25860 0.26236 0.26364
Eigenvalues --- 0.32178 0.32250 0.32287 0.32291 0.32412
Eigenvalues --- 0.32591 0.34069 0.37558 0.42511 0.45430
Eigenvalues --- 0.49424 0.53342 0.60692 0.66328 1.01500
EnCoef did 100 forward-backward iterations
Matrix for removal 3 Erem=-0.212643210558895 Crem= 0.000D+00
DidBck=T Rises=F En-DIIS coefs: 0.05152 0.67838 0.00000 0.00298
0.26712
Point # 5 is marked for removal
R1 2.88661 -0.00036 0.00052 0.00563 0.00615 2.89275
R2 2.33555 -0.00011 0.00025 -0.00527 -0.00503 2.33053
R3 2.56721 -0.00016 -0.00120 0.00222 0.00103 2.56823
R4 2.90181 0.00008 -0.00064 -0.00496 -0.00561 2.89620
R5 2.70749 0.00018 -0.00007 0.00753 0.00745 2.71495
R6 2.15485 -0.00003 -0.00035 -0.00585 -0.00620 2.14865
R7 3.33777 0.00000 0.00021 0.00624 0.00645 3.34422
R8 2.11273 -0.00009 -0.00035 -0.00029 -0.00064 2.11209
R9 2.11690 0.00001 -0.00046 -0.00050 -0.00096 2.11595
R10 1.83883 -0.00003 0.00009 -0.00368 -0.00359 1.83524
R11 2.50050 0.00008 0.00255 0.01040 0.01295 2.51345
R12 2.84845 0.00006 0.00022 -0.00059 -0.00037 2.84808
R13 2.35418 0.00000 -0.00013 -0.00322 -0.00334 2.35083
R14 2.62408 0.00061 -0.00128 0.01018 0.00891 2.63299
R15 2.11167 0.00000 0.00003 -0.00088 -0.00084 2.11083
R16 2.11054 0.00000 0.00013 0.00024 0.00037 2.11091
R17 2.11031 0.00000 -0.00019 0.00024 0.00005 2.11035
R18 1.87928 0.00029 -0.00073 0.00521 0.00448 1.88375
A1 2.19842 0.00063 0.00752 0.03706 0.04447 2.24289
A2 2.05013 -0.00112 -0.00899 -0.04183 -0.05093 1.99920
A3 2.03433 0.00049 0.00112 0.00574 0.00675 2.04108
A4 1.87876 0.00032 0.00422 0.01094 0.01497 1.89373
A5 2.02250 -0.00077 -0.00993 -0.03111 -0.04099 1.98151
A6 1.82121 0.00016 0.00255 0.01407 0.01637 1.83759
A7 1.96178 0.00035 0.00072 0.00368 0.00441 1.96619
A8 1.88511 -0.00016 0.00178 0.00735 0.00893 1.89403
A9 1.88529 0.00011 0.00138 -0.00205 -0.00062 1.88466
A10 2.00310 0.00010 -0.00253 0.00940 0.00688 2.00997
A11 1.88995 -0.00004 0.00064 0.00698 0.00763 1.89758
A12 1.90133 0.00002 0.00165 0.00403 0.00567 1.90699
A13 1.94274 0.00000 -0.00298 -0.01031 -0.01330 1.92944
A14 1.82951 -0.00006 0.00197 -0.00679 -0.00486 1.82465
A15 1.89379 -0.00003 0.00160 -0.00419 -0.00266 1.89113
A16 1.91051 0.00002 0.00006 -0.00092 -0.00086 1.90965
A17 1.74295 -0.00013 -0.00272 -0.01258 -0.01530 1.72765
A18 2.13211 -0.00010 0.00008 0.00421 0.00423 2.13634
A19 2.04180 -0.00004 0.00015 -0.00483 -0.00474 2.03707
A20 2.10869 0.00015 -0.00003 0.00106 0.00097 2.10967
A21 1.89627 0.00000 -0.00024 0.00135 0.00111 1.89738
A22 1.92446 0.00002 -0.00203 0.00133 -0.00070 1.92376
A23 1.93175 -0.00001 0.00239 -0.00254 -0.00015 1.93160
A24 1.90312 -0.00001 -0.00032 0.00010 -0.00022 1.90290
A25 1.90317 0.00000 0.00009 -0.00062 -0.00053 1.90264
A26 1.90473 -0.00001 0.00010 0.00039 0.00049 1.90521
A27 2.12906 0.00016 0.00363 0.00892 0.00634 2.13540
A28 2.03299 -0.00008 0.00411 0.01487 0.01276 2.04575
A29 2.08895 -0.00005 0.00551 0.01248 0.01178 2.10072
D1 -0.77483 0.00017 0.20229 0.16407 0.36637 -0.40846
D2 -2.98764 0.00002 0.20531 0.17352 0.37889 -2.60875
D3 1.22526 0.00020 0.20734 0.18363 0.39123 1.61648
D4 2.39416 -0.00002 0.21404 0.12020 0.33404 2.72820
D5 0.18135 -0.00018 0.21706 0.12965 0.34655 0.52791
D6 -1.88893 0.00000 0.21909 0.13976 0.35889 -1.53004
D7 3.07796 0.00015 -0.00154 0.03882 0.03692 3.11488
D8 -0.03884 -0.00003 0.00891 -0.00147 0.00780 -0.03105
D9 -1.34351 0.00020 0.02210 -0.09257 -0.07041 -1.41391
D10 0.83869 0.00024 0.01685 -0.09379 -0.07688 0.76181
D11 2.89516 0.00020 0.02004 -0.09264 -0.07254 2.82262
D12 0.90440 -0.00030 0.01293 -0.12203 -0.10914 0.79527
D13 3.08660 -0.00026 0.00768 -0.12324 -0.11561 2.97099
D14 -1.14011 -0.00030 0.01087 -0.12209 -0.11127 -1.25138
D15 2.98250 -0.00006 0.01625 -0.11756 -0.10132 2.88118
D16 -1.11849 -0.00002 0.01100 -0.11878 -0.10780 -1.22629
D17 0.93798 -0.00006 0.01419 -0.11762 -0.10345 0.83453
D18 -1.69631 0.00006 -0.05115 -0.04110 -0.09234 -1.78866
D19 1.17431 0.00019 0.01345 0.11028 0.12382 1.29814
D20 2.41638 -0.00004 -0.04941 -0.03364 -0.08322 2.33317
D21 -0.99617 0.00009 0.01520 0.11775 0.13295 -0.86322
D22 0.33839 -0.00012 -0.05296 -0.04360 -0.09656 0.24183
D23 -3.07416 0.00001 0.01165 0.10778 0.11961 -2.95456
D24 1.46738 -0.00006 -0.01392 -0.10806 -0.12200 1.34538
D25 -0.68688 -0.00009 -0.01044 -0.11636 -0.12673 -0.81361
D26 -2.73080 -0.00002 -0.01198 -0.10238 -0.11441 -2.84521
D27 -0.01506 -0.00001 -0.02706 0.01836 -0.00871 -0.02377
D28 2.06969 -0.00001 -0.02880 0.02010 -0.00871 2.06098
D29 -2.10424 -0.00001 -0.02846 0.01980 -0.00867 -2.11291
D30 3.09034 0.00000 -0.02042 0.03240 0.01199 3.10234
D31 -1.10809 0.00000 -0.02216 0.03414 0.01199 -1.09610
D32 1.00116 0.00000 -0.02182 0.03385 0.01204 1.01320
D33 3.02967 0.00009 0.01436 0.02996 0.04434 3.07402
D34 0.16748 -0.00004 -0.05210 -0.12647 -0.17857 -0.01110
D35 -0.14759 0.00010 0.02091 0.04387 0.06479 -0.08281
D36 -3.00979 -0.00004 -0.04555 -0.11256 -0.15813 3.11526
RMS Force 0.000224 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.436624 -0.860887 1.058107
2 6 0 -4.885141 -0.423892 0.825465
3 6 0 -5.782012 -1.665600 0.877027
4 8 0 -3.021991 -1.872550 1.628677
5 8 0 -2.502817 -0.009939 0.557197
6 16 0 -5.832247 -2.619911 -0.612456
7 6 0 -5.212539 1.726583 -0.364446
8 6 0 -5.306217 2.410194 -1.704359
9 8 0 -5.276818 2.352029 0.708980
10 7 0 -5.067486 0.340892 -0.377001
11 1 0 -5.142227 0.244245 1.708813
12 1 0 -5.465144 -2.301466 1.739844
13 1 0 -6.842841 -1.348383 1.043667
14 1 0 -1.615562 -0.344787 0.766520
15 1 0 -4.661805 -3.241661 -0.500432
16 1 0 -5.459919 3.504082 -1.538589
17 1 0 -4.362286 2.258484 -2.282088
18 1 0 -6.165217 2.007244 -2.293327
19 1 0 -5.039306 -0.154975 -1.241299
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.530780 0.000000
3 C 2.486202 1.532605 0.000000
4 O 1.233261 2.493007 2.868017 0.000000
5 O 1.359050 2.432856 3.687361 2.210641 0.000000
6 S 3.409392 2.790542 1.769687 3.671344 4.389208
7 C 3.445654 2.479440 3.656838 4.660987 3.347764
8 C 4.671892 3.822220 4.847890 5.888015 4.339439
9 O 3.719009 2.805836 4.052753 4.876182 3.646506
10 N 2.482643 1.436687 2.471668 3.620238 2.751970
11 H 2.133968 1.137016 2.179152 2.997106 2.890902
12 H 2.579715 2.167435 1.117669 2.483007 3.927484
13 H 3.440955 2.175979 1.119711 3.900753 4.567701
14 H 1.915111 3.271067 4.372193 2.248425 0.971165
15 H 3.098096 3.122131 2.374074 3.016050 4.027882
16 H 5.467129 4.620400 5.715291 6.699495 5.048278
17 H 4.663070 4.138285 5.233934 5.844306 4.082267
18 H 5.186858 4.156426 4.867008 6.349392 5.060404
19 H 2.890358 2.089880 2.705717 3.905943 3.112780
6 7 8 9 10
6 S 0.000000
7 C 4.397449 0.000000
8 C 5.174062 1.507139 0.000000
9 O 5.174445 1.244008 2.414219 0.000000
10 N 3.067026 1.393319 2.469997 2.295179 0.000000
11 H 3.750708 2.549641 4.045735 2.336778 2.089390
12 H 2.401975 4.551596 5.838453 4.770027 3.408991
13 H 2.319660 3.754475 4.903036 4.032058 2.832637
14 H 4.985800 4.302081 5.226481 4.547628 3.700484
15 H 1.330059 5.000525 5.814480 5.755891 3.607561
16 H 6.204808 2.144600 1.117002 2.532255 3.392501
17 H 5.361641 2.164070 1.117047 3.129154 2.793532
18 H 4.934243 2.169550 1.116751 3.149916 2.766595
19 H 2.664603 2.083060 2.620259 3.185132 0.996839
11 12 13 14 15
11 H 0.000000
12 H 2.566298 0.000000
13 H 2.423009 1.814132 0.000000
14 H 3.697600 4.426651 5.329958 0.000000
15 H 4.154890 2.558936 3.275005 4.390517 0.000000
16 H 4.612275 6.667273 5.668063 5.908164 6.871667
17 H 4.537924 6.179431 5.497571 4.859581 5.789266
18 H 4.491302 5.943193 4.780683 5.966077 5.746801
19 H 2.978780 3.698104 3.146113 3.973587 3.196721
16 17 18 19
16 H 0.000000
17 H 1.819094 0.000000
18 H 1.818681 1.820387 0.000000
19 H 3.695131 2.714107 2.655113 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.828624 1.461517 -0.041513
2 6 0 0.240886 0.215693 0.626150
3 6 0 1.389226 -0.739030 0.970674
4 8 0 1.972882 1.912848 0.047410
5 8 0 -0.041030 2.140000 -0.835478
6 16 0 1.969033 -1.734367 -0.372798
7 6 0 -2.143996 -0.270039 0.152838
8 6 0 -3.122324 -0.915275 -0.794798
9 8 0 -2.509052 0.351781 1.166558
10 7 0 -0.791365 -0.416759 -0.147499
11 1 0 -0.223952 0.586126 1.595433
12 1 0 2.228581 -0.146580 1.410752
13 1 0 1.038975 -1.476896 1.736591
14 1 0 0.399512 2.925151 -1.199651
15 1 0 2.687142 -0.817779 -1.015638
16 1 0 -4.157280 -0.751165 -0.407979
17 1 0 -3.036027 -0.457178 -1.809931
18 1 0 -2.932106 -2.013085 -0.870696
19 1 0 -0.506724 -0.935629 -0.949646
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6740D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001949856 0.003626605 -0.006329694
2 6 0.000362626 0.000898961 -0.004041621
3 6 -0.000925551 -0.001353371 -0.000257394
4 8 -0.000701812 -0.001610265 0.002470454
5 8 0.002890415 -0.001284695 0.002474051
6 16 0.002746822 0.000289022 0.001307497
7 6 0.000789969 -0.008062639 -0.001870689
8 6 -0.000158407 -0.000294594 -0.000109655
9 8 0.000091504 0.000796169 0.001731372
10 7 -0.003743563 0.004714882 0.000944379
11 1 0.000200050 0.000148525 0.001089030
12 1 0.000400700 0.000221403 0.000406420
13 1 -0.000015206 0.000540221 -0.000092610
14 1 0.001405299 0.000163339 0.000323768
15 1 -0.001559020 -0.000062604 -0.000587598
16 1 0.000011865 0.000236646 0.000150362
17 1 -0.000088251 0.000032845 0.000037471
18 1 0.000063979 0.000010130 -0.000063285
19 1 0.000178437 0.000989420 0.002417741
-------------------------------------------------------------------
Berny optimization.
DE= 6.55D-04 DEPred=-2.16D-04 R=-3.04D+00
Trust test=-3.04D+00 RLast= 5.01D-01 DXMaxT set to 1.88D-01
ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1
ITU= 1 1 1 1 1 1 0
R1 2.89275 0.00114 -0.00485 0.00000 -0.00485 2.88791
R2 2.33053 0.00223 0.00474 0.00000 0.00474 2.33527
R3 2.56823 0.00122 -0.00230 0.00000 -0.00230 2.56593
R4 2.89620 -0.00006 0.00398 0.00000 0.00398 2.90019
R5 2.71495 -0.00319 -0.00698 0.00000 -0.00698 2.70796
R6 2.14865 0.00089 0.00525 0.00000 0.00525 2.15390
R7 3.34422 -0.00076 -0.00578 0.00000 -0.00578 3.33844
R8 2.11209 0.00030 0.00005 0.00000 0.00005 2.11214
R9 2.11595 0.00015 0.00041 0.00000 0.00041 2.11636
R10 1.83524 0.00130 0.00339 0.00000 0.00339 1.83863
R11 2.51345 -0.00139 -0.00851 0.00000 -0.00851 2.50494
R12 2.84808 -0.00001 0.00071 0.00000 0.00071 2.84879
R13 2.35083 0.00189 0.00295 0.00000 0.00295 2.35378
R14 2.63299 -0.00732 -0.00994 0.00000 -0.00994 2.62305
R15 2.11083 0.00025 0.00084 0.00000 0.00084 2.11167
R16 2.11091 -0.00010 -0.00018 0.00000 -0.00018 2.11073
R17 2.11035 -0.00002 -0.00029 0.00000 -0.00029 2.11007
R18 1.88375 -0.00258 -0.00498 0.00000 -0.00498 1.87877
A1 2.24289 -0.00613 -0.03037 0.00000 -0.03034 2.21256
A2 1.99920 0.00864 0.03412 0.00000 0.03415 2.03335
A3 2.04108 -0.00250 -0.00442 0.00000 -0.00439 2.03669
A4 1.89373 -0.00284 -0.00844 0.00000 -0.00844 1.88529
A5 1.98151 0.00440 0.02388 0.00000 0.02388 2.00539
A6 1.83759 -0.00061 -0.01129 0.00000 -0.01127 1.82631
A7 1.96619 -0.00109 -0.00262 0.00000 -0.00262 1.96357
A8 1.89403 0.00074 -0.00592 0.00000 -0.00591 1.88812
A9 1.88466 -0.00063 0.00255 0.00000 0.00254 1.88721
A10 2.00997 -0.00057 -0.00878 0.00000 -0.00878 2.00120
A11 1.89758 -0.00014 -0.00627 0.00000 -0.00627 1.89131
A12 1.90699 -0.00051 -0.00327 0.00000 -0.00327 1.90372
A13 1.92944 0.00030 0.00839 0.00000 0.00840 1.93783
A14 1.82465 0.00070 0.00655 0.00000 0.00655 1.83121
A15 1.89113 0.00027 0.00436 0.00000 0.00437 1.89550
A16 1.90965 0.00101 0.00107 0.00000 0.00107 1.91073
A17 1.72765 0.00201 0.01061 0.00000 0.01061 1.73826
A18 2.13634 0.00005 -0.00379 0.00000 -0.00379 2.13256
A19 2.03707 0.00038 0.00445 0.00000 0.00445 2.04152
A20 2.10967 -0.00042 -0.00083 0.00000 -0.00083 2.10884
A21 1.89738 -0.00020 -0.00138 0.00000 -0.00138 1.89600
A22 1.92376 0.00003 -0.00176 0.00000 -0.00176 1.92200
A23 1.93160 0.00014 0.00310 0.00000 0.00310 1.93470
A24 1.90290 0.00003 -0.00022 0.00000 -0.00022 1.90268
A25 1.90264 0.00006 0.00059 0.00000 0.00059 1.90322
A26 1.90521 -0.00006 -0.00034 0.00000 -0.00034 1.90487
A27 2.13540 -0.00019 -0.00087 0.00000 -0.00066 2.13474
A28 2.04575 -0.00025 -0.00651 0.00000 -0.00630 2.03945
A29 2.10072 0.00044 -0.00332 0.00000 -0.00312 2.09761
D1 -0.40846 -0.00055 -0.07773 0.00000 -0.07773 -0.48619
D2 -2.60875 -0.00010 -0.08516 0.00000 -0.08517 -2.69392
D3 1.61648 -0.00133 -0.09389 0.00000 -0.09391 1.52258
D4 2.72820 0.00142 -0.03476 0.00000 -0.03474 2.69346
D5 0.52791 0.00186 -0.04219 0.00000 -0.04218 0.48573
D6 -1.53004 0.00064 -0.05092 0.00000 -0.05091 -1.58096
D7 3.11488 -0.00116 -0.03458 0.00000 -0.03454 3.08034
D8 -0.03105 0.00055 0.00395 0.00000 0.00392 -0.02713
D9 -1.41391 -0.00116 0.08848 0.00000 0.08847 -1.32544
D10 0.76181 -0.00130 0.08818 0.00000 0.08818 0.84998
D11 2.82262 -0.00134 0.08798 0.00000 0.08798 2.91060
D12 0.79527 0.00160 0.11122 0.00000 0.11123 0.90649
D13 2.97099 0.00147 0.11093 0.00000 0.11093 3.08192
D14 -1.25138 0.00142 0.11073 0.00000 0.11073 -1.14065
D15 2.88118 0.00063 0.10885 0.00000 0.10885 2.99003
D16 -1.22629 0.00050 0.10855 0.00000 0.10855 -1.11773
D17 0.83453 0.00046 0.10835 0.00000 0.10835 0.94289
D18 -1.78866 -0.00090 0.01613 0.00000 0.01614 -1.77252
D19 1.29814 -0.00087 -0.09060 0.00000 -0.09061 1.20753
D20 2.33317 0.00032 0.01054 0.00000 0.01056 2.34372
D21 -0.86322 0.00034 -0.09619 0.00000 -0.09620 -0.95942
D22 0.24183 0.00048 0.01782 0.00000 0.01783 0.25966
D23 -2.95456 0.00051 -0.08891 0.00000 -0.08893 -3.04348
D24 1.34538 0.00040 0.08499 0.00000 0.08499 1.43037
D25 -0.81361 0.00078 0.09331 0.00000 0.09331 -0.72030
D26 -2.84521 -0.00006 0.08043 0.00000 0.08044 -2.76477
D27 -0.02377 0.00003 -0.02590 0.00000 -0.02590 -0.04967
D28 2.06098 -0.00004 -0.02806 0.00000 -0.02806 2.03291
D29 -2.11291 -0.00001 -0.02763 0.00000 -0.02763 -2.14054
D30 3.10234 0.00003 -0.03525 0.00000 -0.03525 3.06708
D31 -1.09610 -0.00004 -0.03742 0.00000 -0.03742 -1.13352
D32 1.01320 -0.00001 -0.03698 0.00000 -0.03698 0.97622
D33 3.07402 0.00017 -0.01863 0.00000 -0.01863 3.05539
D34 -0.01110 0.00016 0.09168 0.00000 0.09168 0.08058
D35 -0.08281 0.00017 -0.02788 0.00000 -0.02788 -0.11069
D36 3.11526 0.00016 0.08243 0.00000 0.08243 -3.08550
RMS Force 0.001795 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.439700 -0.867664 1.017739
2 6 0 -4.882609 -0.416663 0.794019
3 6 0 -5.782634 -1.658375 0.852731
4 8 0 -3.064297 -1.855293 1.658671
5 8 0 -2.469261 -0.077100 0.491462
6 16 0 -5.726605 -2.678175 -0.588738
7 6 0 -5.224791 1.740938 -0.361076
8 6 0 -5.330206 2.447448 -1.688606
9 8 0 -5.277317 2.353174 0.722366
10 7 0 -5.095230 0.359281 -0.391801
11 1 0 -5.122361 0.239271 1.694799
12 1 0 -5.517375 -2.242592 1.767922
13 1 0 -6.851015 -1.332508 0.934062
14 1 0 -1.595899 -0.426430 0.740172
15 1 0 -4.627344 -3.371014 -0.326639
16 1 0 -5.506626 3.534866 -1.501304
17 1 0 -4.380881 2.326699 -2.264609
18 1 0 -6.177792 2.039064 -2.289950
19 1 0 -5.006257 -0.115228 -1.260919
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.528214 0.000000
3 C 2.478264 1.534712 0.000000
4 O 1.235772 2.474578 2.842125 0.000000
5 O 1.357833 2.455828 3.689090 2.208713 0.000000
6 S 3.329963 2.781867 1.766626 3.579926 4.306125
7 C 3.448547 2.471148 3.652375 4.656177 3.409549
8 C 4.678491 3.816661 4.849831 5.903574 4.394434
9 O 3.719930 2.798736 4.045351 4.846166 3.720851
10 N 2.496593 1.432992 2.468262 3.637783 2.804692
11 H 2.124868 1.139796 2.178554 2.936688 2.930368
12 H 2.601910 2.164587 1.117697 2.485866 3.950912
13 H 3.443856 2.175547 1.119929 3.890706 4.579488
14 H 1.916073 3.287165 4.365674 2.245324 0.972959
15 H 3.079710 3.170052 2.378812 2.946520 4.021999
16 H 5.477229 4.612211 5.708539 6.708520 5.122793
17 H 4.675851 4.139198 5.250098 5.883415 4.126556
18 H 5.185269 4.149573 4.868639 6.360147 5.095842
19 H 2.865753 2.080606 2.729758 3.914466 3.083609
6 7 8 9 10
6 S 0.000000
7 C 4.453336 0.000000
8 C 5.257267 1.507516 0.000000
9 O 5.218748 1.245568 2.413393 0.000000
10 N 3.108626 1.388058 2.469283 2.291317 0.000000
11 H 3.753817 2.547963 4.045574 2.332000 2.090225
12 H 2.405693 4.526229 5.829159 4.719310 3.407691
13 H 2.322506 3.710533 4.845545 4.013177 2.775399
14 H 4.888670 4.367961 5.301244 4.612955 3.760855
15 H 1.325555 5.146861 6.016932 5.855699 3.760088
16 H 6.283554 2.144232 1.117445 2.528574 3.388892
17 H 5.446859 2.163039 1.116950 3.118704 2.808636
18 H 5.034882 2.172014 1.116600 3.159678 2.756189
19 H 2.745801 2.074326 2.618238 3.178035 0.994204
11 12 13 14 15
11 H 0.000000
12 H 2.514166 0.000000
13 H 2.457123 1.817188 0.000000
14 H 3.713544 4.442150 5.336180 0.000000
15 H 4.167183 2.540212 3.269493 4.358706 0.000000
16 H 4.606917 6.638297 5.606221 6.000823 7.060040
17 H 4.536966 6.199302 5.451866 4.936046 6.023321
18 H 4.497934 5.935912 4.713276 6.021133 5.960488
19 H 2.979165 3.736415 3.114938 3.966328 3.408313
16 17 18 19
16 H 0.000000
17 H 1.819232 0.000000
18 H 1.819299 1.819963 0.000000
19 H 3.692065 2.713208 2.659393 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.836543 1.417732 -0.044820
2 6 0 0.212753 0.188570 0.615092
3 6 0 1.344976 -0.782795 0.975458
4 8 0 1.974746 1.860763 0.143193
5 8 0 0.042081 2.118012 -0.894615
6 16 0 2.011438 -1.678487 -0.393677
7 6 0 -2.173150 -0.254636 0.148609
8 6 0 -3.169355 -0.879932 -0.794357
9 8 0 -2.525523 0.378882 1.161490
10 7 0 -0.828667 -0.439820 -0.142559
11 1 0 -0.241078 0.581011 1.584196
12 1 0 2.144055 -0.210369 1.507480
13 1 0 0.947007 -1.568164 1.667597
14 1 0 0.519381 2.904622 -1.210968
15 1 0 2.846012 -0.765361 -0.869897
16 1 0 -4.197483 -0.712918 -0.389706
17 1 0 -3.093744 -0.405892 -1.802894
18 1 0 -2.989837 -1.977725 -0.891407
19 1 0 -0.557697 -0.905552 -0.978089
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.8822D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000116539 0.000232631 -0.000266741
2 6 -0.000148766 0.000137099 -0.000293818
3 6 -0.000094565 -0.000101962 -0.000027285
4 8 0.000026342 -0.000166807 0.000137815
5 8 0.000118955 -0.000059118 0.000177388
6 16 0.000139263 0.000002563 0.000017053
7 6 0.000019548 -0.000624743 -0.000131509
8 6 -0.000015639 -0.000041843 -0.000012039
9 8 0.000015268 0.000097949 0.000148257
10 7 0.000144715 0.000465589 0.000003568
11 1 0.000000310 0.000034251 -0.000040760
12 1 0.000011959 -0.000023806 0.000035939
13 1 0.000029858 0.000006911 0.000096690
14 1 0.000084110 0.000026373 -0.000013501
15 1 -0.000077421 -0.000001243 -0.000035023
16 1 0.000010575 0.000000043 0.000021044
17 1 -0.000012848 -0.000001234 0.000005076
18 1 0.000002750 -0.000007825 0.000009792
19 1 -0.000137876 0.000025173 0.000168055
-------------------------------------------------------------------
Berny optimization.
ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1
ITU= 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00000 0.00131 0.00205 0.00320 0.00509
Eigenvalues --- 0.00622 0.01670 0.02412 0.03708 0.03955
Eigenvalues --- 0.04740 0.05141 0.05745 0.05913 0.06764
Eigenvalues --- 0.07272 0.07526 0.11595 0.13398 0.15729
Eigenvalues --- 0.15976 0.15998 0.16040 0.16560 0.17140
Eigenvalues --- 0.19516 0.20089 0.20759 0.23178 0.23589
Eigenvalues --- 0.24313 0.25375 0.25873 0.26050 0.27122
Eigenvalues --- 0.31878 0.32214 0.32290 0.32292 0.32314
Eigenvalues --- 0.32738 0.34071 0.37678 0.41756 0.46125
Eigenvalues --- 0.51379 0.53604 0.62808 0.69286 1.01597
R1 2.88791 0.00010 0.00000 0.00427 0.00427 2.89217
R2 2.33527 0.00021 0.00000 -0.00082 -0.00082 2.33445
R3 2.56593 0.00006 0.00000 -0.00274 -0.00274 2.56320
R4 2.90019 0.00009 0.00000 0.00085 0.00085 2.90104
R5 2.70796 -0.00023 0.00000 0.00243 0.00243 2.71039
R6 2.15390 -0.00001 0.00000 -0.00284 -0.00284 2.15106
R7 3.33844 0.00002 0.00000 0.00425 0.00425 3.34269
R8 2.11214 0.00004 0.00000 0.00057 0.00057 2.11271
R9 2.11636 -0.00002 0.00000 -0.00168 -0.00168 2.11468
R10 1.83863 0.00006 0.00000 -0.00126 -0.00126 1.83737
R11 2.50494 -0.00007 0.00000 0.00630 0.00630 2.51123
R12 2.84879 -0.00004 0.00000 -0.00104 -0.00104 2.84775
R13 2.35378 0.00018 0.00000 -0.00166 -0.00166 2.35212
R14 2.62305 -0.00058 0.00000 0.00129 0.00129 2.62434
R15 2.11167 0.00000 0.00000 -0.00051 -0.00051 2.11115
R16 2.11073 -0.00001 0.00000 0.00009 0.00009 2.11082
R17 2.11007 0.00000 0.00000 -0.00045 -0.00045 2.10961
R18 1.87877 -0.00017 0.00000 0.00060 0.00060 1.87937
A1 2.21256 -0.00021 0.00000 0.02020 0.02017 2.23273
A2 2.03335 0.00033 0.00000 -0.02144 -0.02147 2.01188
A3 2.03669 -0.00012 0.00000 0.00079 0.00076 2.03745
A4 1.88529 -0.00015 0.00000 0.01281 0.01276 1.89805
A5 2.00539 0.00018 0.00000 -0.01912 -0.01911 1.98628
A6 1.82631 -0.00003 0.00000 0.00444 0.00433 1.83064
A7 1.96357 0.00001 0.00000 -0.00080 -0.00075 1.96282
A8 1.88812 0.00004 0.00000 0.00535 0.00529 1.89341
A9 1.88721 -0.00006 0.00000 -0.00121 -0.00121 1.88600
A10 2.00120 -0.00008 0.00000 -0.00419 -0.00419 1.99701
A11 1.89131 0.00003 0.00000 0.00516 0.00514 1.89645
A12 1.90372 -0.00001 0.00000 0.00360 0.00359 1.90732
A13 1.93783 0.00002 0.00000 -0.00692 -0.00692 1.93092
A14 1.83121 0.00007 0.00000 0.00251 0.00252 1.83373
A15 1.89550 -0.00003 0.00000 0.00005 0.00003 1.89553
A16 1.91073 0.00012 0.00000 -0.00315 -0.00315 1.90758
A17 1.73826 0.00010 0.00000 -0.00840 -0.00840 1.72986
A18 2.13256 0.00001 0.00000 0.00067 0.00066 2.13321
A19 2.04152 -0.00005 0.00000 -0.00162 -0.00164 2.03988
A20 2.10884 0.00004 0.00000 0.00116 0.00115 2.10999
A21 1.89600 -0.00003 0.00000 -0.00008 -0.00009 1.89591
A22 1.92200 0.00001 0.00000 -0.00357 -0.00357 1.91843
A23 1.93470 -0.00001 0.00000 0.00244 0.00244 1.93714
A24 1.90268 0.00001 0.00000 -0.00005 -0.00006 1.90262
A25 1.90322 0.00002 0.00000 0.00058 0.00058 1.90380
A26 1.90487 0.00000 0.00000 0.00068 0.00068 1.90555
A27 2.13474 -0.00001 0.00000 0.00350 0.00197 2.13671
A28 2.03945 -0.00002 0.00000 0.00571 0.00418 2.04363
A29 2.09761 0.00004 0.00000 0.00525 0.00371 2.10132
D1 -0.48619 0.00002 0.00000 0.35516 0.35510 -0.13109
D2 -2.69392 -0.00001 0.00000 0.36005 0.36005 -2.33387
D3 1.52258 -0.00001 0.00000 0.36905 0.36905 1.89162
D4 2.69346 0.00010 0.00000 0.37011 0.37009 3.06355
D5 0.48573 0.00008 0.00000 0.37500 0.37504 0.86077
D6 -1.58096 0.00007 0.00000 0.38399 0.38404 -1.19692
D7 3.08034 -0.00004 0.00000 0.00315 0.00323 3.08357
D8 -0.02713 0.00004 0.00000 0.01604 0.01596 -0.01118
D9 -1.32544 -0.00007 0.00000 0.01264 0.01266 -1.31278
D10 0.84998 -0.00008 0.00000 0.00458 0.00459 0.85457
D11 2.91060 -0.00011 0.00000 0.00958 0.00961 2.92021
D12 0.90649 0.00005 0.00000 -0.00299 -0.00300 0.90349
D13 3.08192 0.00005 0.00000 -0.01105 -0.01107 3.07085
D14 -1.14065 0.00002 0.00000 -0.00605 -0.00605 -1.14670
D15 2.99003 0.00001 0.00000 -0.00144 -0.00146 2.98857
D16 -1.11773 0.00001 0.00000 -0.00950 -0.00953 -1.12727
D17 0.94289 -0.00002 0.00000 -0.00450 -0.00452 0.93837
D18 -1.77252 -0.00002 0.00000 -0.05945 -0.05947 -1.83198
D19 1.20753 0.00005 0.00000 0.04274 0.04277 1.25030
D20 2.34372 0.00003 0.00000 -0.06075 -0.06080 2.28293
D21 -0.95942 0.00009 0.00000 0.04145 0.04144 -0.91797
D22 0.25966 0.00000 0.00000 -0.06611 -0.06611 0.19354
D23 -3.04348 0.00007 0.00000 0.03608 0.03612 -3.00736
D24 1.43037 0.00002 0.00000 0.03879 0.03880 1.46917
D25 -0.72030 0.00003 0.00000 0.04062 0.04060 -0.67970
D26 -2.76477 0.00001 0.00000 0.04257 0.04257 -2.72220
D27 -0.04967 0.00001 0.00000 -0.03720 -0.03720 -0.08687
D28 2.03291 0.00000 0.00000 -0.03943 -0.03942 1.99349
D29 -2.14054 0.00000 0.00000 -0.03934 -0.03934 -2.17988
D30 3.06708 0.00000 0.00000 -0.02757 -0.02757 3.03951
D31 -1.13352 0.00000 0.00000 -0.02980 -0.02980 -1.16332
D32 0.97622 0.00000 0.00000 -0.02971 -0.02971 0.94650
D33 3.05539 0.00007 0.00000 0.02158 0.02159 3.07698
D34 0.08058 0.00000 0.00000 -0.08396 -0.08397 -0.00339
D35 -0.11069 0.00006 0.00000 0.03107 0.03108 -0.07961
D36 -3.08550 0.00000 0.00000 -0.07448 -0.07449 3.12320
RMS Force 0.000103 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.403418 -0.901370 0.950004
2 6 0 -4.845927 -0.418935 0.780396
3 6 0 -5.785167 -1.629826 0.871488
4 8 0 -3.012108 -2.032166 1.256976
5 8 0 -2.451850 0.053036 0.796994
6 16 0 -5.795882 -2.656987 -0.568565
7 6 0 -5.216271 1.733755 -0.381719
8 6 0 -5.350835 2.430056 -1.711379
9 8 0 -5.256464 2.351552 0.698077
10 7 0 -5.061903 0.353879 -0.408411
11 1 0 -5.036698 0.254132 1.678338
12 1 0 -5.514204 -2.225258 1.778111
13 1 0 -6.839754 -1.272022 0.981385
14 1 0 -1.577505 -0.333736 0.973856
15 1 0 -4.738109 -3.413561 -0.295338
16 1 0 -5.573385 3.509385 -1.528078
17 1 0 -4.394497 2.347614 -2.282611
18 1 0 -6.177819 1.984223 -2.314362
19 1 0 -5.046405 -0.134071 -1.274861
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.530471 0.000000
3 C 2.491896 1.535164 0.000000
4 O 1.235336 2.488480 2.828486 0.000000
5 O 1.356386 2.440212 3.734779 2.207610 0.000000
6 S 3.333485 2.780465 1.768877 3.387092 4.515697
7 C 3.464650 2.474214 3.634260 4.661096 3.443283
8 C 4.687621 3.818458 4.831407 5.847410 4.510684
9 O 3.752166 2.801948 4.020070 4.956459 3.627508
10 N 2.484253 1.434276 2.469076 3.559267 2.890654
11 H 2.129145 1.138294 2.181859 3.082802 2.738366
12 H 2.625616 2.169063 1.118000 2.563074 3.940968
13 H 3.456410 2.177958 1.119041 3.912114 4.587317
14 H 1.912259 3.275251 4.403947 2.241185 0.972293
15 H 3.105379 3.183805 2.374768 2.701297 4.293887
16 H 5.504943 4.614102 5.675760 6.710100 5.205408
17 H 4.689129 4.152059 5.263301 5.798461 4.303827
18 H 5.165272 4.138433 4.833753 6.237593 5.224257
19 H 2.870223 2.084567 2.718431 3.761825 3.325553
6 7 8 9 10
6 S 0.000000
7 C 4.432772 0.000000
8 C 5.232790 1.506964 0.000000
9 O 5.194306 1.244688 2.412581 0.000000
10 N 3.103173 1.388740 2.468141 2.291914 0.000000
11 H 3.754935 2.542708 4.040237 2.325593 2.089284
12 H 2.402627 4.519669 5.820239 4.709575 3.411363
13 H 2.325970 3.678103 4.813859 3.964512 2.781338
14 H 5.056803 4.399172 5.393242 4.563066 3.811103
15 H 1.328887 5.170199 6.043879 5.872997 3.783019
16 H 6.244542 2.143486 1.117174 2.529185 3.387106
17 H 5.472464 2.159983 1.116999 3.102822 2.816565
18 H 4.973380 2.173113 1.116359 3.171531 2.745167
19 H 2.725008 2.077338 2.618774 3.180398 0.994521
11 12 13 14 15
11 H 0.000000
12 H 2.526923 0.000000
13 H 2.462904 1.816731 0.000000
14 H 3.578813 4.440978 5.345251 0.000000
15 H 4.175706 2.512683 3.260846 4.591905 0.000000
16 H 4.600631 6.619706 5.546435 6.082459 7.081279
17 H 4.525948 6.217263 5.452955 5.072441 6.103971
18 H 4.498558 5.908337 4.680089 6.111317 5.940143
19 H 2.978621 3.729951 3.098657 4.138824 3.436505
16 17 18 19
16 H 0.000000
17 H 1.819013 0.000000
18 H 1.819259 1.820247 0.000000
19 H 3.690068 2.756684 2.616836 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.833338 1.430757 -0.066608
2 6 0 0.205774 0.206305 0.603633
3 6 0 1.324982 -0.765886 1.002311
4 8 0 2.032305 1.711776 -0.164401
5 8 0 -0.047917 2.336743 -0.558911
6 16 0 2.023405 -1.670329 -0.347917
7 6 0 -2.165874 -0.294955 0.107888
8 6 0 -3.133820 -0.940256 -0.850030
9 8 0 -2.545188 0.314764 1.124554
10 7 0 -0.814127 -0.425013 -0.182743
11 1 0 -0.278180 0.608100 1.552349
12 1 0 2.117688 -0.195093 1.546128
13 1 0 0.910150 -1.544734 1.690472
14 1 0 0.439883 3.098483 -0.915500
15 1 0 2.907153 -0.771479 -0.768629
16 1 0 -4.165776 -0.845019 -0.432808
17 1 0 -3.092091 -0.423101 -1.839220
18 1 0 -2.895657 -2.021735 -0.991232
19 1 0 -0.518758 -0.927122 -0.988792
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4813D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002365629 0.000080886 -0.000171323
2 6 -0.000844771 -0.000193029 -0.001062403
3 6 0.001514527 -0.000502809 0.000055676
4 8 -0.000754761 -0.000947669 0.000063716
5 8 -0.000109922 0.000697324 -0.000266568
6 16 0.000131190 -0.000132995 0.000882596
7 6 -0.000169490 -0.002461947 -0.000535055
8 6 0.000093582 -0.000024013 -0.000336987
9 8 0.000035847 0.000569156 0.001008694
10 7 0.001972952 0.000751486 0.000654861
11 1 -0.000403554 0.000073419 0.000525951
12 1 0.000114582 0.000737101 -0.000439152
13 1 -0.000021705 0.000507214 0.000175584
14 1 0.001021743 0.000335579 -0.000148972
15 1 0.000111946 0.000256496 -0.000760457
16 1 -0.000024199 0.000194199 0.000001501
17 1 -0.000023479 0.000053266 -0.000150429
18 1 -0.000062636 0.000033609 -0.000129497
19 1 -0.000216224 -0.000027274 0.000632265
-------------------------------------------------------------------
Berny optimization.
DE= 4.20D-06 DEPred=-7.82D-05 R=-5.37D-02
ITU= -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1
ITU= 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00007 0.00181 0.00236 0.00295 0.00599
Eigenvalues --- 0.00634 0.01533 0.02422 0.03741 0.03925
Eigenvalues --- 0.04765 0.05271 0.05755 0.05876 0.06886
Eigenvalues --- 0.07271 0.07535 0.11835 0.13543 0.15877
Eigenvalues --- 0.15963 0.15998 0.16039 0.16728 0.17086
Eigenvalues --- 0.19499 0.20346 0.21044 0.23115 0.23664
Eigenvalues --- 0.24290 0.25300 0.25921 0.26027 0.26913
Eigenvalues --- 0.32183 0.32234 0.32288 0.32292 0.32424
Eigenvalues --- 0.32971 0.34105 0.38187 0.43366 0.46110
Eigenvalues --- 0.50100 0.53316 0.63013 0.70808 1.01595
D6 D5 D4 D3 D2
1 0.39957 0.39276 0.38768 0.38384 0.37703
D1 D34 D22 D36 D18
1 0.37195 -0.12825 -0.10896 -0.10842 -0.10332
DidBck=T Rises=F RFO-DIIS coefs: 0.21566 0.78434
R1 2.89217 -0.00219 -0.00335 0.00454 0.00119 2.89336
R2 2.33445 0.00064 0.00065 -0.00002 0.00063 2.33508
R3 2.56320 0.00141 0.00215 -0.00305 -0.00091 2.56229
R4 2.90104 -0.00182 -0.00067 0.00153 0.00086 2.90190
R5 2.71039 -0.00168 -0.00190 -0.00328 -0.00518 2.70521
R6 2.15106 0.00053 0.00223 -0.00112 0.00111 2.15217
R7 3.34269 -0.00017 -0.00334 0.00037 -0.00296 3.33973
R8 2.11271 -0.00072 -0.00045 0.00027 -0.00018 2.11253
R9 2.11468 0.00020 0.00132 -0.00076 0.00056 2.11524
R10 1.83737 0.00076 0.00099 0.00030 0.00129 1.83866
R11 2.51123 -0.00021 -0.00494 0.00340 -0.00154 2.50969
R12 2.84775 0.00066 0.00082 -0.00008 0.00073 2.84848
R13 2.35212 0.00116 0.00130 0.00030 0.00161 2.35373
R14 2.62434 -0.00161 -0.00101 -0.00791 -0.00892 2.61542
R15 2.11115 0.00019 0.00040 -0.00003 0.00038 2.11153
R16 2.11082 0.00005 -0.00007 -0.00022 -0.00029 2.11053
R17 2.10961 0.00010 0.00036 -0.00063 -0.00027 2.10934
R18 1.87937 -0.00054 -0.00047 -0.00152 -0.00199 1.87739
A1 2.23273 -0.00100 -0.01582 0.01266 -0.00314 2.22959
A2 2.01188 -0.00035 0.01684 -0.01528 0.00157 2.01346
A3 2.03745 0.00137 -0.00060 0.00186 0.00128 2.03874
A4 1.89805 -0.00124 -0.01001 0.00762 -0.00234 1.89571
A5 1.98628 -0.00049 0.01499 -0.02141 -0.00642 1.97986
A6 1.83064 0.00062 -0.00339 0.00393 0.00063 1.83127
A7 1.96282 0.00126 0.00059 0.00512 0.00565 1.96847
A8 1.89341 -0.00017 -0.00415 0.00353 -0.00059 1.89282
A9 1.88600 0.00001 0.00095 0.00201 0.00296 1.88896
A10 1.99701 -0.00016 0.00329 0.00123 0.00451 2.00152
A11 1.89645 -0.00064 -0.00403 0.00251 -0.00152 1.89492
A12 1.90732 -0.00013 -0.00282 -0.00020 -0.00301 1.90431
A13 1.93092 0.00057 0.00543 -0.00240 0.00302 1.93393
A14 1.83373 0.00020 -0.00198 0.00067 -0.00131 1.83242
A15 1.89553 0.00021 -0.00002 -0.00208 -0.00209 1.89344
A16 1.90758 0.00140 0.00247 0.00022 0.00269 1.91027
A17 1.72986 0.00128 0.00659 -0.00121 0.00538 1.73524
A18 2.13321 0.00001 -0.00051 -0.00167 -0.00220 2.13101
A19 2.03988 0.00002 0.00128 -0.00103 0.00024 2.04012
A20 2.10999 -0.00003 -0.00090 0.00299 0.00207 2.11205
A21 1.89591 -0.00002 0.00007 -0.00191 -0.00184 1.89407
A22 1.91843 0.00020 0.00280 -0.00213 0.00066 1.91909
A23 1.93714 0.00011 -0.00191 0.00256 0.00065 1.93779
A24 1.90262 -0.00009 0.00004 -0.00024 -0.00019 1.90243
A25 1.90380 -0.00007 -0.00046 0.00136 0.00090 1.90471
A26 1.90555 -0.00014 -0.00053 0.00034 -0.00020 1.90536
A27 2.13671 0.00040 -0.00155 0.00473 0.00221 2.13892
A28 2.04363 -0.00047 -0.00328 -0.00133 -0.00557 2.03805
A29 2.10132 0.00008 -0.00291 0.00707 0.00317 2.10449
D1 -0.13109 0.00034 -0.27852 0.32194 0.04348 -0.08761
D2 -2.33387 0.00004 -0.28241 0.32503 0.04262 -2.29124
D3 1.89162 -0.00011 -0.28946 0.33151 0.04205 1.93367
D4 3.06355 0.00006 -0.29027 0.33987 0.04961 3.11316
D5 0.86077 -0.00024 -0.29416 0.34296 0.04875 0.90952
D6 -1.19692 -0.00039 -0.30122 0.34943 0.04817 -1.14875
D7 3.08357 0.00022 -0.00253 0.00155 -0.00105 3.08252
D8 -0.01118 0.00004 -0.01252 0.01696 0.00452 -0.00666
D9 -1.31278 0.00004 -0.00993 -0.01517 -0.02512 -1.33790
D10 0.85457 0.00018 -0.00360 -0.01549 -0.01910 0.83548
D11 2.92021 -0.00002 -0.00754 -0.01665 -0.02420 2.89601
D12 0.90349 -0.00064 0.00235 -0.03352 -0.03117 0.87232
D13 3.07085 -0.00051 0.00868 -0.03384 -0.02515 3.04569
D14 -1.14670 -0.00070 0.00475 -0.03501 -0.03026 -1.17696
D15 2.98857 0.00004 0.00115 -0.02551 -0.02435 2.96421
D16 -1.12727 0.00017 0.00748 -0.02583 -0.01833 -1.14560
D17 0.93837 -0.00003 0.00354 -0.02699 -0.02344 0.91493
D18 -1.83198 -0.00063 0.04664 -0.08858 -0.04181 -1.87380
D19 1.25030 -0.00041 -0.03355 0.11396 0.08027 1.33057
D20 2.28293 0.00043 0.04768 -0.08595 -0.03810 2.24483
D21 -0.91797 0.00065 -0.03251 0.11659 0.08398 -0.83399
D22 0.19354 -0.00014 0.05186 -0.09480 -0.04283 0.15071
D23 -3.00736 0.00008 -0.02833 0.10774 0.07925 -2.92811
D24 1.46917 -0.00062 -0.03043 -0.03929 -0.06973 1.39944
D25 -0.67970 -0.00010 -0.03185 -0.04164 -0.07348 -0.75318
D26 -2.72220 -0.00074 -0.03339 -0.03838 -0.07177 -2.79397
D27 -0.08687 -0.00001 0.02917 -0.04051 -0.01133 -0.09819
D28 1.99349 -0.00001 0.03092 -0.04321 -0.01228 1.98121
D29 -2.17988 0.00002 0.03086 -0.04253 -0.01166 -2.19154
D30 3.03951 0.00003 0.02162 -0.01900 0.00262 3.04213
D31 -1.16332 0.00003 0.02337 -0.02170 0.00166 -1.16165
D32 0.94650 0.00006 0.02331 -0.02102 0.00228 0.94878
D33 3.07698 0.00013 -0.01694 0.07968 0.06290 3.13988
D34 -0.00339 -0.00008 0.06586 -0.12911 -0.06343 -0.06682
D35 -0.07961 0.00017 -0.02438 0.10084 0.07664 -0.00297
D36 3.12320 -0.00004 0.05842 -0.10795 -0.04969 3.07352
RMS Force 0.000651 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.394354 -0.912892 0.964590
2 6 0 -4.829807 -0.412897 0.780881
3 6 0 -5.782325 -1.614224 0.868371
4 8 0 -3.021653 -2.058936 1.237643
5 8 0 -2.432236 0.038472 0.876745
6 16 0 -5.826715 -2.627661 -0.578817
7 6 0 -5.197681 1.728832 -0.391519
8 6 0 -5.380187 2.411917 -1.722759
9 8 0 -5.209045 2.359003 0.682781
10 7 0 -5.016401 0.356880 -0.411560
11 1 0 -5.021165 0.264762 1.675986
12 1 0 -5.510852 -2.219023 1.768498
13 1 0 -6.830612 -1.242318 0.993638
14 1 0 -1.563955 -0.361051 1.058815
15 1 0 -4.725708 -3.342522 -0.377494
16 1 0 -5.617305 3.488404 -1.539805
17 1 0 -4.438147 2.343267 -2.318736
18 1 0 -6.214196 1.946695 -2.300626
19 1 0 -5.065853 -0.147009 -1.266331
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.531100 0.000000
3 C 2.490689 1.535621 0.000000
4 O 1.235670 2.487468 2.820539 0.000000
5 O 1.355906 2.441571 3.735581 2.208344 0.000000
6 S 3.352450 2.783484 1.767309 3.389889 4.555153
7 C 3.474152 2.469182 3.620104 4.662238 3.480445
8 C 4.713781 3.814539 4.804735 5.857917 4.591413
9 O 3.752043 2.799442 4.018660 4.960922 3.623970
10 N 2.477327 1.431535 2.471865 3.540489 2.905000
11 H 2.130603 1.138882 2.182245 3.096735 2.718924
12 H 2.613773 2.168248 1.117903 2.550205 3.920381
13 H 3.452135 2.176334 1.119335 3.903149 4.582554
14 H 1.914097 3.278067 4.404697 2.244923 0.972975
15 H 3.078440 3.152042 2.378158 2.675830 4.273669
16 H 5.530363 4.607156 5.644763 6.724925 5.280759
17 H 4.740497 4.166229 5.256063 5.833840 4.421183
18 H 5.175943 4.120667 4.786355 6.225493 5.295302
19 H 2.890933 2.077858 2.687564 3.755543 3.400459
6 7 8 9 10
6 S 0.000000
7 C 4.405655 0.000000
8 C 5.187035 1.507352 0.000000
9 O 5.180730 1.245538 2.412200 0.000000
10 N 3.097106 1.384022 2.464702 2.289801 0.000000
11 H 3.754884 2.539535 4.036166 2.325425 2.089583
12 H 2.403465 4.511021 5.800996 4.714679 3.410632
13 H 2.323704 3.662357 4.778700 3.961771 2.797030
14 H 5.098086 4.435657 5.476325 4.563637 3.820578
15 H 1.328071 5.093288 5.945724 5.819380 3.710962
16 H 6.194642 2.142601 1.117373 2.526284 3.382375
17 H 5.446610 2.160691 1.116844 3.098973 2.813793
18 H 4.903009 2.173811 1.116214 3.175066 2.744229
19 H 2.684254 2.073995 2.618250 3.177993 0.993470
11 12 13 14 15
11 H 0.000000
12 H 2.533287 0.000000
13 H 2.451731 1.815524 0.000000
14 H 3.567190 4.419696 5.340277 0.000000
15 H 4.161318 2.546366 3.274367 4.576990 0.000000
16 H 4.592228 6.597797 5.501834 6.164478 6.986233
17 H 4.540693 6.218575 5.436187 5.194437 6.014923
18 H 4.479471 5.865634 4.626224 6.183550 5.821498
19 H 2.971326 3.701547 3.069452 4.208968 3.334221
16 17 18 19
16 H 0.000000
17 H 1.818924 0.000000
18 H 1.819888 1.819876 0.000000
19 H 3.687155 2.775437 2.602317 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.859238 1.433128 -0.078624
2 6 0 0.205483 0.223029 0.594082
3 6 0 1.307741 -0.763304 1.006761
4 8 0 2.065742 1.669211 -0.203094
5 8 0 0.000877 2.380365 -0.530777
6 16 0 1.978917 -1.717522 -0.320783
7 6 0 -2.162012 -0.272895 0.098209
8 6 0 -3.128348 -0.966401 -0.827725
9 8 0 -2.545406 0.375061 1.090442
10 7 0 -0.815753 -0.387984 -0.201553
11 1 0 -0.278607 0.638037 1.537732
12 1 0 2.113357 -0.196253 1.535102
13 1 0 0.879404 -1.515585 1.716346
14 1 0 0.505974 3.129666 -0.891479
15 1 0 2.815607 -0.821387 -0.831337
16 1 0 -4.157252 -0.872305 -0.402254
17 1 0 -3.105452 -0.482945 -1.834247
18 1 0 -2.874253 -2.048024 -0.934789
19 1 0 -0.513497 -0.953388 -0.960461
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3221D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001874595 -0.000450487 0.000746622
2 6 0.000707779 -0.001496460 0.001506070
3 6 0.001134321 0.000172998 0.000479986
4 8 -0.000527564 -0.000583804 -0.000456833
5 8 -0.000168033 0.000817062 -0.000337803
6 16 -0.000054905 0.000187853 0.000319610
7 6 -0.000384331 0.002813413 0.000033964
8 6 0.000093055 0.000371139 -0.000283615
9 8 -0.000245126 0.000073184 0.000289746
10 7 0.001231820 -0.002400333 -0.000228408
11 1 -0.000223381 -0.000073380 0.000323532
12 1 0.000204827 0.000378640 -0.000463253
13 1 -0.000101760 0.000199038 -0.000003093
14 1 0.000297016 0.000175915 -0.000201610
15 1 0.000174190 0.000083762 -0.000209258
16 1 -0.000040042 0.000122057 -0.000147918
17 1 0.000067695 0.000029758 -0.000172014
18 1 -0.000114396 0.000054479 -0.000136295
19 1 -0.000176569 -0.000474834 -0.001059430
-------------------------------------------------------------------
Berny optimization.
DE= -1.54D-04 DEPred=-1.33D-04 R= 1.16D+00
SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.5767D-01 8.2481D-01
Trust test= 1.16D+00 RLast= 2.75D-01 DXMaxT set to 1.58D-01
ITU= 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1
ITU= 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00010 0.00200 0.00231 0.00339 0.00492
Eigenvalues --- 0.00626 0.01746 0.02411 0.03694 0.03927
Eigenvalues --- 0.04745 0.05188 0.05678 0.05891 0.06834
Eigenvalues --- 0.07265 0.07545 0.11639 0.13479 0.15839
Eigenvalues --- 0.15986 0.16019 0.16047 0.16583 0.17240
Eigenvalues --- 0.19489 0.20140 0.20792 0.22806 0.23592
Eigenvalues --- 0.24326 0.25307 0.25827 0.25944 0.26851
Eigenvalues --- 0.31905 0.32223 0.32290 0.32293 0.32310
Eigenvalues --- 0.32780 0.34124 0.38178 0.41654 0.46297
Eigenvalues --- 0.51440 0.53567 0.62919 0.80310 1.01592
DidBck=T Rises=F RFO-DIIS coefs: 0.21997 -0.14773 0.92777
R1 2.89336 -0.00215 -0.00489 0.00389 -0.00100 2.89236
R2 2.33508 0.00028 0.00027 -0.00024 0.00004 2.33511
R3 2.56229 0.00082 0.00324 -0.00261 0.00064 2.56293
R4 2.90190 -0.00163 -0.00147 0.00020 -0.00126 2.90064
R5 2.70521 0.00168 0.00179 -0.00211 -0.00032 2.70489
R6 2.15217 0.00025 0.00177 -0.00127 0.00050 2.15267
R7 3.33973 -0.00025 -0.00164 0.00044 -0.00119 3.33854
R8 2.11253 -0.00053 -0.00039 0.00017 -0.00022 2.11231
R9 2.11524 0.00016 0.00112 -0.00080 0.00033 2.11556
R10 1.83866 0.00016 0.00016 0.00004 0.00020 1.83886
R11 2.50969 0.00007 -0.00464 0.00440 -0.00024 2.50945
R12 2.84848 0.00091 0.00040 0.00020 0.00059 2.84908
R13 2.35373 0.00029 0.00029 0.00003 0.00032 2.35404
R14 2.61542 0.00351 0.00576 -0.00586 -0.00010 2.61532
R15 2.11153 0.00010 0.00018 -0.00001 0.00018 2.11171
R16 2.11053 0.00015 0.00014 -0.00011 0.00003 2.11056
R17 2.10934 0.00013 0.00064 -0.00060 0.00003 2.10937
R18 1.87739 0.00116 0.00099 -0.00073 0.00027 1.87765
A1 2.22959 -0.00026 -0.01627 0.01667 0.00047 2.23006
A2 2.01346 -0.00102 0.01869 -0.02048 -0.00174 2.01172
A3 2.03874 0.00131 -0.00171 0.00298 0.00132 2.04006
A4 1.89571 -0.00071 -0.01001 0.00780 -0.00219 1.89352
A5 1.97986 -0.00047 0.02273 -0.02454 -0.00181 1.97805
A6 1.83127 0.00046 -0.00450 0.00569 0.00127 1.83254
A7 1.96847 0.00075 -0.00371 0.00525 0.00151 1.96998
A8 1.89282 -0.00020 -0.00445 0.00463 0.00024 1.89306
A9 1.88896 0.00016 -0.00119 0.00224 0.00109 1.89005
A10 2.00152 -0.00037 0.00037 0.00006 0.00042 2.00194
A11 1.89492 -0.00030 -0.00358 0.00274 -0.00084 1.89409
A12 1.90431 0.00011 -0.00098 0.00045 -0.00054 1.90377
A13 1.93393 0.00034 0.00406 -0.00395 0.00011 1.93404
A14 1.83242 0.00010 -0.00132 0.00209 0.00077 1.83319
A15 1.89344 0.00016 0.00161 -0.00151 0.00010 1.89353
A16 1.91027 0.00058 0.00082 0.00085 0.00167 1.91194
A17 1.73524 0.00027 0.00360 -0.00212 0.00147 1.73672
A18 2.13101 -0.00009 0.00111 -0.00139 -0.00020 2.13080
A19 2.04012 0.00029 0.00133 -0.00115 0.00025 2.04038
A20 2.11205 -0.00020 -0.00268 0.00256 -0.00005 2.11201
A21 1.89407 0.00020 0.00152 -0.00164 -0.00012 1.89396
A22 1.91909 0.00011 0.00279 -0.00260 0.00019 1.91929
A23 1.93779 0.00011 -0.00277 0.00318 0.00041 1.93820
A24 1.90243 -0.00013 0.00020 -0.00044 -0.00023 1.90220
A25 1.90471 -0.00017 -0.00124 0.00117 -0.00008 1.90463
A26 1.90536 -0.00012 -0.00048 0.00029 -0.00019 1.90517
A27 2.13892 0.00042 -0.00355 -0.00200 0.00082 2.13974
A28 2.03805 -0.00006 0.00047 -0.00887 -0.00203 2.03602
A29 2.10449 -0.00036 -0.00592 -0.00085 -0.00035 2.10414
D1 -0.08761 0.00043 -0.36337 0.39752 0.03421 -0.05340
D2 -2.29124 0.00035 -0.36729 0.40256 0.03528 -2.25597
D3 1.93367 0.00011 -0.37519 0.40929 0.03411 1.96779
D4 3.11316 -0.00012 -0.38205 0.41502 0.03298 -3.13705
D5 0.90952 -0.00020 -0.38598 0.42006 0.03404 0.94357
D6 -1.14875 -0.00044 -0.39387 0.42679 0.03288 -1.11587
D7 3.08252 0.00039 -0.00218 0.00453 0.00227 3.08478
D8 -0.00666 -0.00005 -0.01833 0.01943 0.00119 -0.00546
D9 -1.33790 0.00014 0.00784 -0.02329 -0.01546 -1.35336
D10 0.83548 0.00008 0.01064 -0.02630 -0.01567 0.81980
D11 2.89601 0.00016 0.00996 -0.02629 -0.01633 2.87967
D12 0.87232 -0.00048 0.02710 -0.04554 -0.01843 0.85389
D13 3.04569 -0.00053 0.02989 -0.04854 -0.01864 3.02706
D14 -1.17696 -0.00045 0.02922 -0.04853 -0.01930 -1.19626
D15 2.96421 0.00006 0.02035 -0.03632 -0.01596 2.94825
D16 -1.14560 0.00001 0.02315 -0.03932 -0.01617 -1.16177
D17 0.91493 0.00009 0.02247 -0.03931 -0.01683 0.89810
D18 -1.87380 -0.00048 0.08779 -0.09399 -0.00646 -1.88026
D19 1.33057 -0.00046 -0.10230 0.11943 0.01741 1.34798
D20 2.24483 0.00025 0.08613 -0.08913 -0.00326 2.24156
D21 -0.83399 0.00027 -0.10396 0.12428 0.02060 -0.81338
D22 0.15071 -0.00008 0.09475 -0.09970 -0.00524 0.14547
D23 -2.92811 -0.00006 -0.09533 0.11371 0.01863 -2.90948
D24 1.39944 -0.00034 0.01839 -0.04899 -0.03059 1.36885
D25 -0.75318 0.00006 0.01965 -0.04953 -0.02988 -0.78306
D26 -2.79397 -0.00035 0.01649 -0.04698 -0.03049 -2.82446
D27 -0.09819 0.00002 0.04334 -0.04742 -0.00408 -0.10228
D28 1.98121 0.00004 0.04616 -0.05046 -0.00432 1.97689
D29 -2.19154 0.00004 0.04560 -0.04975 -0.00416 -2.19570
D30 3.04213 -0.00001 0.02354 -0.02492 -0.00137 3.04076
D31 -1.16165 0.00002 0.02635 -0.02796 -0.00161 -1.16326
D32 0.94878 0.00002 0.02579 -0.02725 -0.00145 0.94734
D33 3.13988 -0.00018 -0.06909 0.08064 0.01141 -3.13190
D34 -0.06682 -0.00018 0.12738 -0.14097 -0.01342 -0.08024
D35 -0.00297 -0.00020 -0.08861 0.10287 0.01409 0.01112
D36 3.07352 -0.00021 0.10786 -0.11874 -0.01074 3.06278
RMS Force 0.000642 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.393528 -0.916142 0.967316
2 6 0 -4.826936 -0.411966 0.783470
3 6 0 -5.780273 -1.611575 0.873826
4 8 0 -3.022061 -2.069538 1.209429
5 8 0 -2.432781 0.039801 0.916946
6 16 0 -5.845748 -2.613730 -0.579634
7 6 0 -5.192289 1.726587 -0.396249
8 6 0 -5.385088 2.403842 -1.729370
9 8 0 -5.194119 2.362042 0.675187
10 7 0 -5.009354 0.354845 -0.411323
11 1 0 -5.017118 0.268134 1.677307
12 1 0 -5.497707 -2.223335 1.765654
13 1 0 -6.825956 -1.238032 1.016344
14 1 0 -1.564303 -0.361831 1.093938
15 1 0 -4.723508 -3.305454 -0.419838
16 1 0 -5.623736 3.480557 -1.549190
17 1 0 -4.446726 2.335387 -2.331174
18 1 0 -6.221513 1.934402 -2.300327
19 1 0 -5.075457 -0.154293 -1.262012
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.530572 0.000000
3 C 2.487754 1.534952 0.000000
4 O 1.235689 2.487279 2.816042 0.000000
5 O 1.356245 2.440059 3.732909 2.209549 0.000000
6 S 3.359798 2.782768 1.766677 3.386754 4.574858
7 C 3.475467 2.469540 3.619688 4.658181 3.490647
8 C 4.718128 3.815059 4.801706 5.850775 4.616037
9 O 3.751528 2.800298 4.021526 4.964086 3.616109
10 N 2.475268 1.431364 2.472394 3.528994 2.915867
11 H 2.131348 1.139145 2.182039 3.108677 2.703532
12 H 2.602627 2.166951 1.117788 2.542019 3.903314
13 H 3.447837 2.175476 1.119508 3.898499 4.576322
14 H 1.915556 3.277754 4.402807 2.248257 0.973081
15 H 3.066244 3.135430 2.378979 2.660249 4.269093
16 H 5.535124 4.607378 5.641394 6.721774 5.301210
17 H 4.749917 4.170553 5.256319 5.828285 4.458248
18 H 5.176929 4.118263 4.779529 6.211796 5.319291
19 H 2.894686 2.076573 2.679970 3.740671 3.430637
6 7 8 9 10
6 S 0.000000
7 C 4.393061 0.000000
8 C 5.168185 1.507667 0.000000
9 O 5.172766 1.245706 2.412490 0.000000
10 N 3.088741 1.383968 2.465120 2.289865 0.000000
11 H 3.753072 2.541142 4.037586 2.328095 2.090444
12 H 2.402898 4.513201 5.799883 4.723025 3.409505
13 H 2.323897 3.667867 4.783126 3.967344 2.806337
14 H 5.118854 4.443470 5.497128 4.557455 3.827246
15 H 1.327945 5.053884 5.894797 5.791465 3.671453
16 H 6.174922 2.142856 1.117467 2.526559 3.382645
17 H 5.433131 2.161120 1.116861 3.097986 2.815125
18 H 4.877242 2.174397 1.116232 3.176806 2.744571
19 H 2.666049 2.073862 2.618846 3.177856 0.993611
11 12 13 14 15
11 H 0.000000
12 H 2.538934 0.000000
13 H 2.444852 1.815635 0.000000
14 H 3.557964 4.403188 5.334673 0.000000
15 H 4.153884 2.558660 3.279807 4.575698 0.000000
16 H 4.593249 6.598368 5.503852 6.182966 6.937996
17 H 4.546076 6.218561 5.443890 5.226351 5.962290
18 H 4.477565 5.860279 4.629254 6.203493 5.765098
19 H 2.970092 3.691340 3.070772 4.233411 3.280692
16 17 18 19
16 H 0.000000
17 H 1.818864 0.000000
18 H 1.819928 1.819783 0.000000
19 H 3.687169 2.781532 2.598883 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.864379 1.435006 -0.083989
2 6 0 0.207544 0.229535 0.592812
3 6 0 1.309156 -0.754589 1.009980
4 8 0 2.071088 1.652501 -0.237205
5 8 0 0.008995 2.399563 -0.505115
6 16 0 1.964038 -1.731819 -0.308086
7 6 0 -2.159020 -0.269756 0.094103
8 6 0 -3.122475 -0.976718 -0.825145
9 8 0 -2.545765 0.388918 1.078156
10 7 0 -0.812209 -0.382025 -0.203996
11 1 0 -0.277630 0.648351 1.534539
12 1 0 2.121591 -0.182165 1.521577
13 1 0 0.884133 -1.493401 1.735797
14 1 0 0.514629 3.144876 -0.873529
15 1 0 2.770506 -0.836074 -0.865482
16 1 0 -4.151688 -0.883801 -0.399917
17 1 0 -3.102780 -0.502392 -1.836087
18 1 0 -2.863307 -2.058050 -0.922746
19 1 0 -0.506647 -0.962788 -0.950059
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6308D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000760430 -0.000226485 0.000715020
2 6 0.000684072 -0.001031969 0.001891059
3 6 0.000642531 0.000116453 0.000621145
4 8 -0.000301931 -0.000268856 -0.000551288
5 8 -0.000475233 0.000425235 -0.000269108
6 16 -0.000196513 0.000153916 -0.000004867
7 6 -0.000380151 0.003200371 0.000311366
8 6 0.000117190 0.000319115 -0.000124985
9 8 -0.000309973 -0.000115144 -0.000082690
10 7 0.001269531 -0.002367884 -0.000395272
11 1 -0.000159194 -0.000087291 0.000127112
12 1 0.000087341 0.000205086 -0.000331302
13 1 -0.000074956 0.000015371 -0.000121280
14 1 0.000033226 0.000055426 -0.000203764
15 1 0.000146134 -0.000007418 0.000003329
16 1 -0.000027297 0.000057981 -0.000134872
17 1 0.000064949 0.000001504 -0.000126811
18 1 -0.000096116 0.000039989 -0.000087705
19 1 -0.000263180 -0.000485398 -0.001235087
-------------------------------------------------------------------
Berny optimization.
DE= -4.43D-05 DEPred=-4.62D-05 R= 9.59D-01
ITU= 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1
ITU= 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00009 0.00199 0.00222 0.00372 0.00567
Eigenvalues --- 0.00643 0.01822 0.02403 0.03672 0.03909
Eigenvalues --- 0.04744 0.05198 0.05750 0.05898 0.06912
Eigenvalues --- 0.07262 0.07545 0.11782 0.13505 0.15946
Eigenvalues --- 0.15988 0.16022 0.16048 0.17000 0.17134
Eigenvalues --- 0.19501 0.20001 0.20820 0.22821 0.23449
Eigenvalues --- 0.24411 0.25202 0.25865 0.25938 0.26824
Eigenvalues --- 0.32160 0.32217 0.32289 0.32293 0.32469
Eigenvalues --- 0.33085 0.34146 0.40566 0.41739 0.46422
Eigenvalues --- 0.51455 0.53645 0.63650 0.79356 1.01571
D6 D5 D4 D3 D2
1 0.38598 0.38122 0.37611 0.37297 0.36820
D1 D34 D21 D19 D23
1 0.36310 -0.13028 0.12436 0.11737 0.11366
DidBck=F Rises=F RFO-DIIS coefs: -0.89238 1.19412 -0.57449 1.27275
R1 2.89236 -0.00144 -0.00437 0.00156 -0.00281 2.88955
R2 2.33511 0.00005 0.00054 -0.00016 0.00039 2.33550
R3 2.56293 0.00004 0.00290 -0.00061 0.00230 2.56523
R4 2.90064 -0.00074 0.00070 -0.00119 -0.00049 2.90015
R5 2.70489 0.00187 0.00114 -0.00092 0.00022 2.70510
R6 2.15267 0.00007 0.00190 -0.00061 0.00129 2.15396
R7 3.33854 -0.00008 -0.00109 -0.00026 -0.00134 3.33719
R8 2.11231 -0.00035 -0.00019 0.00046 0.00027 2.11258
R9 2.11556 0.00006 0.00113 -0.00034 0.00079 2.11635
R10 1.83886 -0.00003 0.00032 -0.00013 0.00019 1.83905
R11 2.50945 0.00013 -0.00649 0.00272 -0.00377 2.50568
R12 2.84908 0.00060 -0.00031 0.00057 0.00026 2.84934
R13 2.35404 -0.00013 0.00040 0.00001 0.00041 2.35445
R14 2.61532 0.00355 0.00478 -0.00210 0.00268 2.61800
R15 2.11171 0.00004 0.00006 0.00007 0.00013 2.11184
R16 2.11056 0.00012 0.00003 -0.00004 -0.00001 2.11055
R17 2.10937 0.00010 0.00071 -0.00035 0.00035 2.10972
R18 1.87765 0.00132 0.00012 -0.00006 0.00006 1.87771
A1 2.23006 0.00009 -0.02436 0.01204 -0.01225 2.21780
A2 2.01172 -0.00103 0.02951 -0.01507 0.01451 2.02623
A3 2.04006 0.00096 -0.00437 0.00232 -0.00199 2.03807
A4 1.89352 -0.00013 -0.01046 0.00347 -0.00697 1.88655
A5 1.97805 -0.00077 0.03223 -0.01321 0.01902 1.99707
A6 1.83254 0.00039 -0.00836 0.00251 -0.00579 1.82675
A7 1.96998 0.00058 -0.00584 0.00272 -0.00312 1.96686
A8 1.89306 -0.00027 -0.00677 0.00422 -0.00251 1.89055
A9 1.89005 0.00019 -0.00259 0.00092 -0.00162 1.88843
A10 2.00194 -0.00015 0.00138 -0.00157 -0.00019 2.00176
A11 1.89409 -0.00011 -0.00389 0.00146 -0.00244 1.89165
A12 1.90377 0.00011 -0.00145 0.00060 -0.00085 1.90292
A13 1.93404 0.00013 0.00649 -0.00343 0.00305 1.93710
A14 1.83319 -0.00006 -0.00375 0.00403 0.00029 1.83347
A15 1.89353 0.00009 0.00124 -0.00102 0.00021 1.89375
A16 1.91194 0.00016 -0.00103 0.00168 0.00065 1.91259
A17 1.73672 -0.00006 0.00415 -0.00065 0.00350 1.74021
A18 2.13080 -0.00009 0.00109 -0.00074 0.00043 2.13123
A19 2.04038 0.00019 0.00144 -0.00063 0.00088 2.04125
A20 2.11201 -0.00011 -0.00281 0.00135 -0.00138 2.11062
A21 1.89396 0.00019 0.00162 -0.00093 0.00069 1.89465
A22 1.91929 0.00006 0.00371 -0.00179 0.00192 1.92121
A23 1.93820 0.00006 -0.00434 0.00239 -0.00195 1.93625
A24 1.90220 -0.00009 0.00065 -0.00052 0.00013 1.90233
A25 1.90463 -0.00014 -0.00122 0.00068 -0.00054 1.90409
A26 1.90517 -0.00007 -0.00038 0.00013 -0.00024 1.90493
A27 2.13974 0.00017 -0.00561 -0.00100 0.00037 2.14011
A28 2.03602 0.00016 0.00242 -0.00698 0.00244 2.03846
A29 2.10414 -0.00033 -0.00628 -0.00134 -0.00065 2.10349
D1 -0.05340 0.00041 -0.54705 0.28549 -0.26153 -0.31493
D2 -2.25597 0.00031 -0.55478 0.28886 -0.26590 -2.52186
D3 1.96779 0.00023 -0.56362 0.29319 -0.27041 1.69738
D4 -3.13705 -0.00015 -0.56807 0.30053 -0.26756 2.87857
D5 0.94357 -0.00025 -0.57580 0.30390 -0.27193 0.67164
D6 -1.11587 -0.00032 -0.58464 0.30824 -0.27644 -1.39231
D7 3.08478 0.00040 -0.00767 0.00041 -0.00736 3.07743
D8 -0.00546 -0.00007 -0.02572 0.01331 -0.01231 -0.01778
D9 -1.35336 0.00024 0.03069 -0.02890 0.00177 -1.35159
D10 0.81980 0.00022 0.03715 -0.03340 0.00373 0.82353
D11 2.87967 0.00034 0.03558 -0.03345 0.00212 2.88179
D12 0.85389 -0.00043 0.06046 -0.04151 0.01896 0.87285
D13 3.02706 -0.00045 0.06692 -0.04601 0.02092 3.04798
D14 -1.19626 -0.00034 0.06535 -0.04606 0.01931 -1.17695
D15 2.94825 -0.00001 0.04907 -0.03577 0.01330 2.96155
D16 -1.16177 -0.00003 0.05553 -0.04027 0.01526 -1.14651
D17 0.89810 0.00008 0.05396 -0.04032 0.01365 0.91175
D18 -1.88026 -0.00028 0.11711 -0.02966 0.08731 -1.79295
D19 1.34798 -0.00025 -0.14343 0.09301 -0.05026 1.29772
D20 2.24156 0.00004 0.11016 -0.02599 0.08402 2.32558
D21 -0.81338 0.00007 -0.15038 0.09668 -0.05355 -0.86693
D22 0.14547 -0.00012 0.12397 -0.03362 0.09019 0.23566
D23 -2.90948 -0.00009 -0.13657 0.08905 -0.04738 -2.95685
D24 1.36885 -0.00011 0.05720 -0.03751 0.01969 1.38854
D25 -0.78306 0.00004 0.05618 -0.03553 0.02065 -0.76241
D26 -2.82446 -0.00010 0.05363 -0.03490 0.01873 -2.80574
D27 -0.10228 0.00003 0.06297 -0.03426 0.02871 -0.07357
D28 1.97689 0.00006 0.06693 -0.03650 0.03041 2.00730
D29 -2.19570 0.00004 0.06609 -0.03596 0.03011 -2.16559
D30 3.04076 -0.00001 0.03585 -0.02174 0.01413 3.05489
D31 -1.16326 0.00002 0.03981 -0.02398 0.01583 -1.14743
D32 0.94734 0.00000 0.03896 -0.02344 0.01553 0.96287
D33 -3.13190 -0.00022 -0.09299 0.05101 -0.04233 3.10895
D34 -0.08024 -0.00022 0.17657 -0.07659 0.10037 0.02012
D35 0.01112 -0.00025 -0.11973 0.06339 -0.05673 -0.04561
D36 3.06278 -0.00026 0.14982 -0.06421 0.08597 -3.13444
RMS Force 0.000565 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.425969 -0.886708 1.008013
2 6 0 -4.865092 -0.417328 0.791893
3 6 0 -5.782280 -1.645955 0.859169
4 8 0 -3.058054 -1.958681 1.500906
5 8 0 -2.452601 -0.002453 0.671348
6 16 0 -5.781576 -2.647613 -0.595243
7 6 0 -5.193278 1.734641 -0.377638
8 6 0 -5.354311 2.424364 -1.708737
9 8 0 -5.189954 2.363430 0.697970
10 7 0 -5.063434 0.355484 -0.396617
11 1 0 -5.089873 0.247203 1.690266
12 1 0 -5.501492 -2.246679 1.759199
13 1 0 -6.842348 -1.304292 0.976454
14 1 0 -1.582182 -0.372735 0.900141
15 1 0 -4.657715 -3.323745 -0.400502
16 1 0 -5.537046 3.511623 -1.526085
17 1 0 -4.423694 2.309031 -2.315381
18 1 0 -6.216516 1.999425 -2.276556
19 1 0 -5.060786 -0.139313 -1.258299
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529085 0.000000
3 C 2.480083 1.534693 0.000000
4 O 1.235893 2.478680 2.816209 0.000000
5 O 1.357460 2.450870 3.717948 2.209427 0.000000
6 S 3.349642 2.781773 1.765965 3.505145 4.436575
7 C 3.451794 2.471129 3.647607 4.661409 3.410158
8 C 4.697066 3.816765 4.831645 5.897940 4.469247
9 O 3.710953 2.801245 4.056107 4.885729 3.618178
10 N 2.489441 1.431479 2.469715 3.602430 2.843434
11 H 2.125982 1.139825 2.180412 3.005007 2.838261
12 H 2.592603 2.164996 1.117929 2.473873 3.938998
13 H 3.441950 2.174928 1.119926 3.876101 4.588873
14 H 1.917121 3.284996 4.389030 2.248186 0.973182
15 H 3.072501 3.148344 2.380420 2.835078 4.128241
16 H 5.497601 4.610987 5.687722 6.725496 5.166356
17 H 4.717325 4.157284 5.250279 5.885778 4.260131
18 H 5.187033 4.133088 4.828056 6.317571 5.183117
19 H 2.892646 2.078191 2.697072 3.864486 3.247291
6 7 8 9 10
6 S 0.000000
7 C 4.426917 0.000000
8 C 5.210315 1.507804 0.000000
9 O 5.208932 1.245921 2.413082 0.000000
10 N 3.094151 1.385386 2.467090 2.290409 0.000000
11 H 3.752594 2.549390 4.045143 2.339463 2.089857
12 H 2.404702 4.529014 5.819526 4.740924 3.407446
13 H 2.323785 3.713235 4.829843 4.032387 2.793692
14 H 5.004613 4.371929 5.372054 4.532492 3.785630
15 H 1.325950 5.086710 5.936117 5.816690 3.701534
16 H 6.233975 2.143542 1.117535 2.526903 3.385442
17 H 5.419506 2.162644 1.116855 3.109726 2.811987
18 H 4.960942 2.173250 1.116418 3.167669 2.750693
19 H 2.692722 2.074806 2.619444 3.179213 0.993643
11 12 13 14 15
11 H 0.000000
12 H 2.528562 0.000000
13 H 2.447006 1.816227 0.000000
14 H 3.648631 4.428389 5.342562 0.000000
15 H 4.160498 2.556626 3.278234 4.456348 0.000000
16 H 4.604489 6.629660 5.582074 6.051095 6.983009
17 H 4.554134 6.206314 5.453638 5.060202 5.953965
18 H 4.480545 5.901523 4.678492 6.098819 5.855389
19 H 2.973933 3.706819 3.086302 4.100492 3.322483
16 17 18 19
16 H 0.000000
17 H 1.819001 0.000000
18 H 1.819788 1.819773 0.000000
19 H 3.691593 2.741841 2.635670 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.837730 1.429659 -0.062513
2 6 0 0.215594 0.204375 0.608103
3 6 0 1.348864 -0.759301 0.985344
4 8 0 2.019039 1.788913 -0.008889
5 8 0 -0.016422 2.236238 -0.742626
6 16 0 1.997927 -1.698327 -0.362091
7 6 0 -2.162322 -0.266826 0.128557
8 6 0 -3.142080 -0.957908 -0.785748
9 8 0 -2.533236 0.409690 1.106856
10 7 0 -0.816171 -0.428615 -0.156042
11 1 0 -0.248232 0.605607 1.568874
12 1 0 2.155954 -0.173769 1.490837
13 1 0 0.956159 -1.519971 1.707423
14 1 0 0.465632 3.011610 -1.079533
15 1 0 2.790286 -0.786532 -0.908847
16 1 0 -4.172551 -0.810993 -0.379017
17 1 0 -3.088872 -0.515143 -1.809708
18 1 0 -2.926501 -2.051538 -0.848095
19 1 0 -0.527271 -0.964455 -0.941369
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3342D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000529341 0.000632312 0.000250954
2 6 0.000468992 -0.000264460 0.001041826
3 6 -0.000190147 0.000212747 0.000487891
4 8 0.000105245 -0.000231853 -0.000266714
5 8 -0.000508363 -0.000180005 -0.000045684
6 16 -0.000185566 0.000104568 -0.000304520
7 6 0.000030640 0.001753776 0.000482103
8 6 0.000103603 0.000100073 0.000020105
9 8 -0.000326267 -0.000377090 -0.000327103
10 7 0.000295760 -0.001109052 -0.000313534
11 1 0.000067323 -0.000044050 -0.000102409
12 1 -0.000012729 -0.000065463 -0.000128953
13 1 0.000026397 -0.000168080 -0.000196934
14 1 -0.000238391 -0.000107788 -0.000016744
15 1 0.000050541 -0.000028984 0.000258408
16 1 -0.000006867 -0.000022409 -0.000068445
17 1 0.000046581 -0.000015003 -0.000038973
18 1 -0.000045793 0.000023997 -0.000019889
19 1 -0.000210301 -0.000213238 -0.000711387
-------------------------------------------------------------------
Berny optimization.
31 32
DE= 1.53D-04 DEPred=-2.06D-04 R=-7.42D-01
ITU= -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0
ITU= 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- -5.64419 0.00000 0.00181 0.00248 0.00333
Eigenvalues --- 0.00604 0.00715 0.01627 0.02485 0.03797
Eigenvalues --- 0.04214 0.04718 0.05412 0.05874 0.05954
Eigenvalues --- 0.07101 0.07269 0.07537 0.11924 0.13607
Eigenvalues --- 0.15759 0.15989 0.16014 0.16039 0.16852
Eigenvalues --- 0.17258 0.19495 0.20350 0.20836 0.22946
Eigenvalues --- 0.23630 0.24502 0.25153 0.25902 0.26400
Eigenvalues --- 0.27861 0.32177 0.32226 0.32289 0.32293
Eigenvalues --- 0.32464 0.33126 0.34193 0.39481 0.45953
Eigenvalues --- 0.48120 0.52510 0.62180 0.67852 1.01144
D6 D5 D3 D4 D2
1 0.39352 0.38705 0.38272 0.38133 0.37624
D1 D34 D22 D18 D36
1 0.37053 -0.14260 -0.12716 -0.12241 -0.12161
RFO step: Lambda=-5.64419146D+00 EMin=-5.64419132D+00
Mixed 1 eigenvectors in step. Raw Step.Grad= 2.86D-04.
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 3.31D-01 in eigenvector direction(s). Step.Grad= -1.20D-04.
Skip linear search -- no minimum in search direction.
-- Step size not scaled.
R1 2.88955 -0.00015 0.00000 -0.11743 -0.11743 2.77212
R2 2.33550 0.00013 0.00000 -0.00712 -0.00712 2.32838
R3 2.56523 -0.00071 0.00000 0.06702 0.06702 2.63225
R4 2.90015 0.00015 0.00000 -0.08291 -0.08291 2.81724
R5 2.70510 0.00090 0.00000 0.08454 0.08454 2.78965
R6 2.15396 -0.00012 0.00000 0.01747 0.01747 2.17143
R7 3.33719 0.00000 0.00000 -0.00703 -0.00703 3.33016
R8 2.11258 -0.00007 0.00000 -0.02597 -0.02597 2.08661
R9 2.11635 -0.00010 0.00000 0.01449 0.01449 2.13084
R10 1.83905 -0.00018 0.00000 0.01249 0.01249 1.85153
R11 2.50568 0.00010 0.00000 0.00305 0.00305 2.50873
R12 2.84934 0.00012 0.00000 0.04279 0.04279 2.89212
R13 2.35445 -0.00047 0.00000 0.02761 0.02761 2.38206
R14 2.61800 0.00148 0.00000 0.18296 0.18296 2.80096
R15 2.11184 -0.00003 0.00000 0.00656 0.00656 2.11839
R16 2.11055 0.00006 0.00000 0.00557 0.00557 2.11612
R17 2.10972 0.00004 0.00000 0.00581 0.00581 2.11553
R18 1.87771 0.00072 0.00000 0.05404 0.05404 1.93175
A1 2.21780 0.00029 0.00000 -0.01824 -0.01834 2.19947
A2 2.02623 -0.00041 0.00000 -0.05698 -0.05707 1.96916
A3 2.03807 0.00013 0.00000 0.07631 0.07623 2.11431
A4 1.88655 0.00045 0.00000 -0.05465 -0.05415 1.83240
A5 1.99707 -0.00042 0.00000 -0.03199 -0.03095 1.96612
A6 1.82675 0.00004 0.00000 0.03267 0.03237 1.85912
A7 1.96686 -0.00009 0.00000 0.06222 0.06136 2.02822
A8 1.89055 -0.00012 0.00000 -0.01435 -0.01469 1.87586
A9 1.88843 0.00014 0.00000 0.00488 0.00476 1.89318
A10 2.00176 -0.00009 0.00000 -0.00454 -0.00454 1.99722
A11 1.89165 0.00016 0.00000 -0.02550 -0.02551 1.86614
A12 1.90292 0.00013 0.00000 -0.00218 -0.00220 1.90072
A13 1.93710 -0.00008 0.00000 0.02032 0.02022 1.95732
A14 1.83347 -0.00011 0.00000 0.00441 0.00437 1.83784
A15 1.89375 0.00000 0.00000 0.00928 0.00911 1.90285
A16 1.91259 -0.00035 0.00000 0.04741 0.04741 1.96000
A17 1.74021 -0.00054 0.00000 0.04536 0.04536 1.78558
A18 2.13123 0.00011 0.00000 -0.01694 -0.01694 2.11429
A19 2.04125 0.00008 0.00000 0.01060 0.01060 2.05185
A20 2.11062 -0.00018 0.00000 0.00637 0.00637 2.11699
A21 1.89465 0.00009 0.00000 0.00875 0.00872 1.90337
A22 1.92121 -0.00001 0.00000 0.00654 0.00651 1.92772
A23 1.93625 0.00001 0.00000 0.00404 0.00403 1.94027
A24 1.90233 -0.00003 0.00000 -0.00623 -0.00627 1.89607
A25 1.90409 -0.00006 0.00000 -0.00716 -0.00718 1.89691
A26 1.90493 -0.00001 0.00000 -0.00618 -0.00619 1.89873
A27 2.14011 -0.00033 0.00000 0.04441 0.04441 2.18452
A28 2.03846 0.00034 0.00000 -0.01554 -0.01554 2.02292
A29 2.10349 -0.00001 0.00000 -0.02888 -0.02888 2.07461
D1 -0.31493 0.00013 0.00000 0.02601 0.02677 -0.28816
D2 -2.52186 0.00020 0.00000 0.01131 0.01047 -2.51139
D3 1.69738 0.00022 0.00000 0.00121 0.00085 1.69823
D4 2.87857 -0.00013 0.00000 -0.00218 -0.00113 2.87744
D5 0.67164 -0.00007 0.00000 -0.01688 -0.01743 0.65421
D6 -1.39231 -0.00004 0.00000 -0.02698 -0.02705 -1.41936
D7 3.07743 0.00016 0.00000 0.02400 0.02446 3.10189
D8 -0.01778 -0.00008 0.00000 0.00123 0.00077 -0.01701
D9 -1.35159 0.00018 0.00000 0.00581 0.00634 -1.34525
D10 0.82353 0.00012 0.00000 0.00917 0.00974 0.83327
D11 2.88179 0.00028 0.00000 0.00460 0.00518 2.88697
D12 0.87285 -0.00009 0.00000 -0.03296 -0.03330 0.83955
D13 3.04798 -0.00014 0.00000 -0.02960 -0.02991 3.01807
D14 -1.17695 0.00002 0.00000 -0.03417 -0.03447 -1.21141
D15 2.96155 -0.00004 0.00000 0.00206 0.00178 2.96334
D16 -1.14651 -0.00009 0.00000 0.00542 0.00518 -1.14133
D17 0.91175 0.00007 0.00000 0.00085 0.00062 0.91237
D18 -1.79295 0.00000 0.00000 -0.02599 -0.02618 -1.81913
D19 1.29772 0.00002 0.00000 -0.02709 -0.02728 1.27044
D20 2.32558 -0.00020 0.00000 0.02292 0.02345 2.34903
D21 -0.86693 -0.00018 0.00000 0.02182 0.02235 -0.84458
D22 0.23566 -0.00010 0.00000 -0.00087 -0.00121 0.23444
D23 -2.95685 -0.00007 0.00000 -0.00198 -0.00231 -2.95917
D24 1.38854 0.00011 0.00000 -0.02144 -0.02149 1.36705
D25 -0.76241 0.00004 0.00000 -0.00016 -0.00001 -0.76242
D26 -2.80574 0.00015 0.00000 -0.02374 -0.02384 -2.82958
D27 -0.07357 0.00004 0.00000 -0.00137 -0.00136 -0.07493
D28 2.00730 0.00005 0.00000 0.00021 0.00023 2.00753
D29 -2.16559 0.00005 0.00000 -0.00055 -0.00054 -2.16613
D30 3.05489 -0.00003 0.00000 0.00176 0.00174 3.05663
D31 -1.14743 -0.00001 0.00000 0.00334 0.00334 -1.14409
D32 0.96287 -0.00002 0.00000 0.00257 0.00256 0.96543
D33 3.10895 -0.00019 0.00000 -0.00159 -0.00160 3.10735
D34 0.02012 -0.00022 0.00000 -0.00093 -0.00093 0.01919
D35 -0.04561 -0.00026 0.00000 0.00131 0.00132 -0.04429
D36 -3.13444 -0.00029 0.00000 0.00197 0.00199 -3.13245
RMS Force 0.000281 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.517567 -0.954194 1.015482
2 6 0 -4.894689 -0.479398 0.842190
3 6 0 -5.738887 -1.705114 0.928731
4 8 0 -3.180279 -2.049150 1.468737
5 8 0 -2.568128 -0.008974 0.634211
6 16 0 -5.730505 -2.700117 -0.525710
7 6 0 -5.195329 1.820466 -0.389346
8 6 0 -5.317045 2.503870 -1.753314
9 8 0 -5.217615 2.489031 0.679047
10 7 0 -5.063614 0.344236 -0.371199
11 1 0 -5.134217 0.170099 1.759326
12 1 0 -5.401626 -2.265492 1.818368
13 1 0 -6.814325 -1.398531 1.073314
14 1 0 -1.651655 -0.320282 0.786366
15 1 0 -4.572911 -3.341846 -0.422848
16 1 0 -5.497632 3.599411 -1.598940
17 1 0 -4.372192 2.376208 -2.340603
18 1 0 -6.168532 2.079690 -2.343486
19 1 0 -5.041449 -0.160214 -1.260026
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.466945 0.000000
3 C 2.346417 1.490818 0.000000
4 O 1.232125 2.407465 2.637507 0.000000
5 O 1.392926 2.382738 3.607956 2.287681 0.000000
6 S 3.212571 2.738855 1.762243 3.302306 4.311414
7 C 3.533718 2.626107 3.802958 4.742028 3.361057
8 C 4.781481 3.976796 5.008678 5.973054 4.423935
9 O 3.854757 2.990396 4.233783 5.036809 3.641678
10 N 2.449299 1.476218 2.519056 3.558175 2.713495
11 H 2.104970 1.149069 2.138209 2.971092 2.807626
12 H 2.431832 2.097628 1.104185 2.259077 3.810881
13 H 3.327070 2.140847 1.127591 3.712944 4.489306
14 H 1.983927 3.247415 4.317811 2.406514 0.979789
15 H 2.980508 3.146025 2.421809 2.681153 4.030455
16 H 5.611700 4.791590 5.880927 6.832789 5.156491
17 H 4.804714 4.307860 5.404960 5.959491 4.218206
18 H 5.245450 4.280203 5.021627 6.364749 5.117822
19 H 2.851413 2.131367 2.768355 3.805020 3.119026
6 7 8 9 10
6 S 0.000000
7 C 4.554193 0.000000
8 C 5.362782 1.530446 0.000000
9 O 5.351799 1.260531 2.434437 0.000000
10 N 3.120368 1.482206 2.576527 2.393090 0.000000
11 H 3.716865 2.710025 4.221202 2.559571 2.138795
12 H 2.406608 4.648829 5.959101 4.892587 3.423322
13 H 2.329306 3.888761 5.045831 4.221146 2.861615
14 H 4.901242 4.303803 5.278341 4.540906 3.663741
15 H 1.327562 5.199807 6.041215 5.968999 3.718959
16 H 6.394537 2.172361 1.121005 2.549623 3.505979
17 H 5.559489 2.189477 1.119801 3.137795 2.912993
18 H 5.132517 2.198406 1.119492 3.194920 2.850012
19 H 2.732237 2.169068 2.723349 3.287786 1.022240
11 12 13 14 15
11 H 0.000000
12 H 2.450938 0.000000
13 H 2.398745 1.817263 0.000000
14 H 3.649022 4.348695 5.281867 0.000000
15 H 4.172614 2.620755 3.322485 4.373304 0.000000
16 H 4.813543 6.788542 5.818423 5.987087 7.100659
17 H 4.717734 6.316816 5.645131 4.944726 6.034419
18 H 4.642135 6.065459 4.918292 5.996500 5.968913
19 H 3.038782 3.746789 3.181351 3.962832 3.323127
16 17 18 19
16 H 0.000000
17 H 1.820139 0.000000
18 H 1.820441 1.820651 0.000000
19 H 3.802335 2.837074 2.731552 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.879954 1.356829 -0.064299
2 6 0 0.279814 0.215220 0.634620
3 6 0 1.428623 -0.664755 0.992975
4 8 0 2.070851 1.672420 -0.047025
5 8 0 -0.056062 2.114872 -0.763933
6 16 0 2.063857 -1.616185 -0.347458
7 6 0 -2.255774 -0.259214 0.142537
8 6 0 -3.239042 -0.957351 -0.799828
9 8 0 -2.663038 0.414739 1.126846
10 7 0 -0.808709 -0.415774 -0.137510
11 1 0 -0.159126 0.625717 1.613999
12 1 0 2.199914 -0.017667 1.446419
13 1 0 1.086093 -1.419473 1.757525
14 1 0 0.347192 2.895054 -1.198316
15 1 0 2.794154 -0.724514 -1.006254
16 1 0 -4.280675 -0.820417 -0.408802
17 1 0 -3.180593 -0.512483 -1.825806
18 1 0 -3.023283 -2.053653 -0.869345
19 1 0 -0.519880 -0.963818 -0.950652
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.7016D-08 -V/T = 0.9951
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.069430071 0.022176188 -0.004804930
2 6 -0.025772502 0.067106507 -0.032595532
3 6 -0.036187244 -0.011689442 -0.010442699
4 8 0.020516886 0.003683324 -0.000522483
5 8 -0.004245990 -0.031303298 0.014665212
6 16 -0.004639609 -0.002848270 -0.005190623
7 6 0.005801687 -0.048533442 0.024034117
8 6 0.001906303 -0.014205788 0.013960100
9 8 0.000995436 -0.030986551 -0.036165415
10 7 -0.016461189 0.050745969 0.001645985
11 1 0.001171418 0.002285851 -0.007061241
12 1 -0.002457687 -0.009929079 0.008832099
13 1 0.001842428 -0.003983864 -0.001489668
14 1 -0.011821905 -0.003071421 0.001077558
15 1 -0.000358337 0.001771972 0.003390935
16 1 0.000624860 -0.003505857 0.002239763
17 1 -0.001620364 -0.001136567 0.003071944
18 1 0.001957435 -0.000567618 0.003093079
19 1 -0.000681697 0.013991388 0.022261801
-------------------------------------------------------------------
Berny optimization.
ITU= 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1
ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0
R1 2.77212 0.07334 0.11755 0.00000 0.11755 2.88967
R2 2.32838 0.00215 0.00658 0.00000 0.00658 2.33496
R3 2.63225 -0.03859 -0.06777 0.00000 -0.06777 2.56448
R4 2.81724 0.04532 0.08154 0.00000 0.08154 2.89877
R5 2.78965 -0.04629 -0.08286 0.00000 -0.08286 2.70678
R6 2.17143 -0.00459 -0.01833 0.00000 -0.01833 2.15309
R7 3.33016 0.00207 0.00819 0.00000 0.00819 3.33835
R8 2.08661 0.01140 0.02513 0.00000 0.02513 2.11174
R9 2.13084 -0.00303 -0.01493 0.00000 -0.01493 2.11591
R10 1.85153 -0.00991 -0.01239 0.00000 -0.01239 1.83914
R11 2.50873 -0.00091 0.00071 0.00000 0.00071 2.50944
R12 2.89212 -0.02883 -0.04208 0.00000 -0.04208 2.85004
R13 2.38206 -0.04711 -0.02739 0.00000 -0.02739 2.35467
R14 2.80096 -0.09952 -0.18149 0.00000 -0.18149 2.61947
R15 2.11839 -0.00322 -0.00654 0.00000 -0.00654 2.11186
R16 2.11612 -0.00285 -0.00543 0.00000 -0.00543 2.11069
R17 2.11553 -0.00290 -0.00602 0.00000 -0.00602 2.10951
R18 1.93175 -0.02628 -0.05289 0.00000 -0.05289 1.87886
A1 2.19947 0.01543 0.02991 0.00000 0.02991 2.22938
A2 1.96916 0.01733 0.04161 0.00000 0.04161 2.01077
A3 2.11431 -0.03279 -0.07259 0.00000 -0.07258 2.04172
A4 1.83240 0.02588 0.05975 0.00000 0.05975 1.89215
A5 1.96612 0.00031 0.01166 0.00000 0.01164 1.97776
A6 1.85912 -0.00762 -0.02599 0.00000 -0.02597 1.83315
A7 2.02822 -0.02286 -0.05694 0.00000 -0.05693 1.97129
A8 1.87586 0.00217 0.01681 0.00000 0.01682 1.89268
A9 1.89318 0.00319 -0.00307 0.00000 -0.00306 1.89012
A10 1.99722 0.00222 0.00462 0.00000 0.00462 2.00184
A11 1.86614 0.00682 0.02732 0.00000 0.02732 1.89346
A12 1.90072 0.00112 0.00298 0.00000 0.00298 1.90370
A13 1.95732 -0.00420 -0.02275 0.00000 -0.02275 1.93457
A14 1.83784 -0.00341 -0.00455 0.00000 -0.00455 1.83329
A15 1.90285 -0.00293 -0.00911 0.00000 -0.00911 1.89375
A16 1.96000 -0.01336 -0.04699 0.00000 -0.04699 1.91301
A17 1.78558 -0.00926 -0.04776 0.00000 -0.04776 1.73781
A18 2.11429 0.01252 0.01614 0.00000 0.01614 2.13043
A19 2.05185 -0.00822 -0.01122 0.00000 -0.01122 2.04063
A20 2.11699 -0.00431 -0.00487 0.00000 -0.00487 2.11212
A21 1.90337 -0.00294 -0.00920 0.00000 -0.00920 1.89417
A22 1.92772 -0.00228 -0.00825 0.00000 -0.00825 1.91948
A23 1.94027 -0.00225 -0.00203 0.00000 -0.00203 1.93824
A24 1.89607 0.00269 0.00600 0.00000 0.00600 1.90206
A25 1.89691 0.00276 0.00754 0.00000 0.00754 1.90446
A26 1.89873 0.00222 0.00629 0.00000 0.00629 1.90503
A27 2.18452 -0.01506 -0.04378 0.00000 -0.04372 2.14080
A28 2.02292 0.00865 0.01281 0.00000 0.01287 2.03579
A29 2.07461 0.00639 0.02887 0.00000 0.02893 2.10354
D1 -0.28816 -0.00728 0.22951 0.00000 0.22950 -0.05866
D2 -2.51139 0.00258 0.24971 0.00000 0.24972 -2.26167
D3 1.69823 0.00338 0.26353 0.00000 0.26354 1.96177
D4 2.87744 -0.00551 0.26268 0.00000 0.26266 3.14011
D5 0.65421 0.00436 0.28288 0.00000 0.28288 0.93709
D6 -1.41936 0.00516 0.29670 0.00000 0.29670 -1.12265
D7 3.10189 -0.00051 -0.01673 0.00000 -0.01674 3.08515
D8 -0.01701 0.00047 0.01129 0.00000 0.01130 -0.00571
D9 -1.34525 -0.00132 -0.00793 0.00000 -0.00794 -1.35319
D10 0.83327 -0.00002 -0.01317 0.00000 -0.01318 0.82009
D11 2.88697 0.00084 -0.00714 0.00000 -0.00715 2.87982
D12 0.83955 0.00413 0.01402 0.00000 0.01403 0.85358
D13 3.01807 0.00543 0.00878 0.00000 0.00879 3.02686
D14 -1.21141 0.00629 0.01481 0.00000 0.01482 -1.19659
D15 2.96334 -0.00544 -0.01475 0.00000 -0.01474 2.94860
D16 -1.14133 -0.00414 -0.01998 0.00000 -0.01997 -1.16130
D17 0.91237 -0.00328 -0.01395 0.00000 -0.01394 0.89843
D18 -1.81913 0.00822 -0.05976 0.00000 -0.05977 -1.87890
D19 1.27044 0.00797 0.07580 0.00000 0.07581 1.34625
D20 2.34903 -0.00937 -0.10506 0.00000 -0.10507 2.24395
D21 -0.84458 -0.00961 0.03050 0.00000 0.03050 -0.81408
D22 0.23444 0.00103 -0.08698 0.00000 -0.08698 0.14746
D23 -2.95917 0.00079 0.04858 0.00000 0.04860 -2.91057
D24 1.36705 0.00284 0.00176 0.00000 0.00176 1.36881
D25 -0.76242 -0.00466 -0.02018 0.00000 -0.02019 -0.78261
D26 -2.82958 0.00318 0.00500 0.00000 0.00500 -2.82457
D27 -0.07493 0.00012 -0.02673 0.00000 -0.02673 -0.10166
D28 2.00753 0.00022 -0.02996 0.00000 -0.02996 1.97757
D29 -2.16613 -0.00001 -0.02891 0.00000 -0.02891 -2.19504
D30 3.05663 -0.00009 -0.01551 0.00000 -0.01551 3.04112
D31 -1.14409 0.00001 -0.01874 0.00000 -0.01874 -1.16283
D32 0.96543 -0.00023 -0.01769 0.00000 -0.01769 0.94774
D33 3.10735 -0.00040 0.04295 0.00000 0.04294 -3.13290
D34 0.01919 -0.00018 -0.09721 0.00000 -0.09720 -0.07801
D35 -0.04429 -0.00051 0.05417 0.00000 0.05416 0.00987
D36 -3.13245 -0.00029 -0.08599 0.00000 -0.08598 3.06475
RMS Force 0.018856 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.396491 -0.917593 0.968085
2 6 0 -4.828483 -0.413510 0.784798
3 6 0 -5.779822 -1.613437 0.875231
4 8 0 -3.026373 -2.070354 1.214833
5 8 0 -2.435274 0.038623 0.910281
6 16 0 -5.844362 -2.615396 -0.578285
7 6 0 -5.191852 1.728828 -0.396043
8 6 0 -5.382993 2.406301 -1.729868
9 8 0 -5.193738 2.365038 0.675331
10 7 0 -5.010532 0.354647 -0.410388
11 1 0 -5.019321 0.265988 1.679238
12 1 0 -5.495996 -2.224253 1.766924
13 1 0 -6.826038 -1.240962 1.018057
14 1 0 -1.565769 -0.361242 1.087051
15 1 0 -4.721524 -3.306492 -0.420048
16 1 0 -5.619888 3.483584 -1.550285
17 1 0 -4.444564 2.336106 -2.331489
18 1 0 -6.220071 1.938194 -2.301106
19 1 0 -5.075110 -0.154369 -1.262016
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529149 0.000000
3 C 2.484570 1.533965 0.000000
4 O 1.235609 2.485491 2.811688 0.000000
5 O 1.357065 2.438774 3.730486 2.211319 0.000000
6 S 3.356466 2.781782 1.766578 3.384288 4.569630
7 C 3.476738 2.473061 3.623890 4.660258 3.487405
8 C 4.719472 3.818686 4.806486 5.853662 4.611435
9 O 3.753861 2.804589 4.026378 4.966008 3.616149
10 N 2.474654 1.432368 2.473455 3.529711 2.911355
11 H 2.130770 1.139367 2.181060 3.105802 2.705602
12 H 2.598736 2.165395 1.117484 2.535257 3.901597
13 H 3.445120 2.174698 1.119689 3.894107 4.574686
14 H 1.917087 3.277101 4.401261 2.251833 0.973231
15 H 3.064223 3.135672 2.379954 2.659777 4.264564
16 H 5.536790 4.611537 5.646975 6.724465 5.297538
17 H 4.751021 4.173611 5.259739 5.831343 4.452499
18 H 5.178391 4.121872 4.785083 6.215303 5.314703
19 H 2.893721 2.077842 2.682037 3.742072 3.424157
6 7 8 9 10
6 S 0.000000
7 C 4.396733 0.000000
8 C 5.172663 1.508176 0.000000
9 O 5.176832 1.246037 2.412987 0.000000
10 N 3.089436 1.386166 2.467598 2.292166 0.000000
11 H 3.752262 2.544889 4.041683 2.333294 2.091525
12 H 2.402989 4.516390 5.803650 4.727000 3.409852
13 H 2.324018 3.672859 4.789154 3.973047 2.807577
14 H 5.114773 4.440319 5.492315 4.556783 3.823769
15 H 1.327937 5.057294 5.898234 5.795610 3.672541
16 H 6.180026 2.143516 1.117546 2.527077 3.385399
17 H 5.436040 2.161754 1.116927 3.098882 2.817291
18 H 4.883077 2.174934 1.116305 3.177222 2.746893
19 H 2.667562 2.076047 2.621204 3.180377 0.994252
11 12 13 14 15
11 H 0.000000
12 H 2.536968 0.000000
13 H 2.443826 1.815674 0.000000
14 H 3.559652 4.402241 5.333769 0.000000
15 H 4.154310 2.560057 3.280782 4.572159 0.000000
16 H 4.598198 6.602926 5.511126 6.178520 6.941874
17 H 4.549908 6.220882 5.448513 5.220111 5.963994
18 H 4.481207 5.865076 4.635846 6.199156 5.769813
19 H 2.971664 3.692701 3.073298 4.228048 3.281738
16 17 18 19
16 H 0.000000
17 H 1.818893 0.000000
18 H 1.819940 1.819803 0.000000
19 H 3.689795 2.782774 2.601819 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.864421 1.433401 -0.083380
2 6 0 0.209134 0.229115 0.593812
3 6 0 1.312153 -0.752516 1.009501
4 8 0 2.071159 1.652982 -0.232703
5 8 0 0.006312 2.393986 -0.510639
6 16 0 1.966759 -1.728829 -0.309249
7 6 0 -2.161151 -0.270046 0.095192
8 6 0 -3.124914 -0.976785 -0.824741
9 8 0 -2.548485 0.388669 1.079406
10 7 0 -0.812060 -0.382946 -0.202570
11 1 0 -0.275086 0.647472 1.536502
12 1 0 2.123683 -0.178261 1.519814
13 1 0 0.889121 -1.491932 1.736146
14 1 0 0.509551 3.140633 -0.880027
15 1 0 2.771398 -0.832849 -0.868883
16 1 0 -4.154458 -0.883165 -0.400260
17 1 0 -3.104413 -0.502864 -1.835930
18 1 0 -2.866503 -2.058409 -0.921947
19 1 0 -0.506755 -0.962850 -0.950258
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3484D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000688030 0.000372888 0.000747813
2 6 0.000181267 0.000475671 0.000984568
3 6 -0.000033842 -0.000009884 0.000387711
4 8 0.000111734 -0.000060546 -0.000522788
5 8 -0.000727692 -0.000470060 -0.000111498
6 16 -0.000293846 0.000097767 -0.000114048
7 6 -0.000109160 0.001398637 0.000883194
8 6 0.000192444 -0.000049000 0.000231157
9 8 -0.000286115 -0.000856726 -0.000943671
10 7 0.000797255 -0.000666631 -0.000210667
11 1 -0.000130489 -0.000027888 -0.000068282
12 1 0.000051023 -0.000002067 -0.000152343
13 1 -0.000033003 -0.000077278 -0.000152863
14 1 -0.000263411 -0.000014915 -0.000222160
15 1 0.000133851 0.000035291 0.000080395
16 1 -0.000006324 -0.000023662 -0.000082571
17 1 0.000028541 -0.000028777 -0.000051918
18 1 -0.000044868 0.000025928 -0.000013349
19 1 -0.000255395 -0.000118747 -0.000668681
-------------------------------------------------------------------
Berny optimization.
ITU= 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1
ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00000 0.00191 0.00237 0.00345 0.00607
Eigenvalues --- 0.00630 0.01772 0.02405 0.03598 0.03821
Eigenvalues --- 0.04704 0.05189 0.05726 0.05914 0.06967
Eigenvalues --- 0.07260 0.07543 0.11793 0.13440 0.15866
Eigenvalues --- 0.15986 0.16015 0.16056 0.16871 0.17189
Eigenvalues --- 0.19421 0.19642 0.20738 0.22993 0.23414
Eigenvalues --- 0.24378 0.25153 0.25886 0.26148 0.26691
Eigenvalues --- 0.32146 0.32206 0.32289 0.32294 0.32415
Eigenvalues --- 0.33177 0.34140 0.39929 0.43370 0.46359
Eigenvalues --- 0.52175 0.55565 0.64812 0.74618 1.02016
R1 2.88967 -0.00014 0.00003 -0.00080 -0.00077 2.88890
R2 2.33496 -0.00001 0.00000 -0.00030 -0.00030 2.33466
R3 2.56448 -0.00103 -0.00002 -0.00148 -0.00150 2.56298
R4 2.89877 0.00008 0.00002 -0.00181 -0.00179 2.89699
R5 2.70678 0.00050 -0.00002 0.00140 0.00138 2.70816
R6 2.15309 -0.00005 0.00000 -0.00039 -0.00039 2.15270
R7 3.33835 -0.00004 0.00000 -0.00005 -0.00005 3.33830
R8 2.11174 -0.00011 0.00001 -0.00191 -0.00190 2.10983
R9 2.11591 -0.00001 0.00000 -0.00016 -0.00016 2.11574
R10 1.83914 -0.00027 0.00000 0.00044 0.00043 1.83957
R11 2.50944 0.00010 0.00000 0.00381 0.00381 2.51324
R12 2.85004 -0.00013 -0.00001 0.00063 0.00062 2.85066
R13 2.35467 -0.00125 -0.00001 0.00010 0.00009 2.35476
R14 2.61947 0.00049 -0.00005 -0.00036 -0.00040 2.61907
R15 2.11186 -0.00003 0.00000 0.00018 0.00018 2.11204
R16 2.11069 0.00005 0.00000 0.00025 0.00025 2.11094
R17 2.10951 0.00003 0.00000 -0.00007 -0.00007 2.10944
R18 1.87886 0.00065 -0.00001 0.00216 0.00215 1.88101
A1 2.22938 0.00043 0.00001 0.01061 0.01060 2.23997
A2 2.01077 -0.00063 0.00001 -0.01628 -0.01629 1.99448
A3 2.04172 0.00022 -0.00002 0.00626 0.00622 2.04794
A4 1.89215 0.00033 0.00001 0.00154 0.00150 1.89365
A5 1.97776 -0.00070 0.00000 -0.03032 -0.03027 1.94749
A6 1.83315 0.00024 -0.00001 0.01458 0.01460 1.84775
A7 1.97129 0.00014 -0.00001 0.00917 0.00902 1.98031
A8 1.89268 -0.00021 0.00000 0.00043 0.00035 1.89303
A9 1.89012 0.00021 0.00000 0.00609 0.00613 1.89625
A10 2.00184 -0.00009 0.00000 0.00221 0.00221 2.00405
A11 1.89346 0.00000 0.00001 0.00114 0.00114 1.89461
A12 1.90370 0.00014 0.00000 -0.00047 -0.00046 1.90324
A13 1.93457 0.00004 -0.00001 -0.00111 -0.00112 1.93345
A14 1.83329 -0.00014 0.00000 -0.00228 -0.00228 1.83101
A15 1.89375 0.00004 0.00000 0.00034 0.00033 1.89408
A16 1.91301 -0.00019 -0.00001 0.00297 0.00296 1.91597
A17 1.73781 -0.00028 -0.00001 -0.00010 -0.00011 1.73770
A18 2.13043 0.00025 0.00000 -0.00037 -0.00045 2.12998
A19 2.04063 0.00000 0.00000 -0.00097 -0.00106 2.03957
A20 2.11212 -0.00024 0.00000 0.00132 0.00124 2.11336
A21 1.89417 0.00012 0.00000 -0.00030 -0.00030 1.89386
A22 1.91948 0.00000 0.00000 -0.00084 -0.00084 1.91863
A23 1.93824 0.00000 0.00000 0.00179 0.00179 1.94003
A24 1.90206 -0.00003 0.00000 -0.00033 -0.00033 1.90174
A25 1.90446 -0.00007 0.00000 0.00003 0.00003 1.90449
A26 1.90503 -0.00002 0.00000 -0.00038 -0.00037 1.90465
A27 2.14080 -0.00034 -0.00001 -0.00206 -0.00907 2.13173
A28 2.03579 0.00044 0.00000 -0.00844 -0.01558 2.02021
A29 2.10354 -0.00011 0.00001 -0.00560 -0.01284 2.09070
D1 -0.05866 0.00027 0.00006 0.29088 0.29099 0.23233
D2 -2.26167 0.00034 0.00006 0.29976 0.29973 -1.96194
D3 1.96177 0.00030 0.00007 0.29936 0.29949 2.26125
D4 3.14011 -0.00024 0.00007 0.27783 0.27793 -2.86515
D5 0.93709 -0.00017 0.00007 0.28671 0.28667 1.22377
D6 -1.12265 -0.00021 0.00007 0.28630 0.28643 -0.83623
D7 3.08515 0.00040 0.00000 0.02735 0.02732 3.11247
D8 -0.00571 -0.00007 0.00000 0.01551 0.01554 0.00983
D9 -1.35319 0.00022 0.00000 -0.03033 -0.03031 -1.38350
D10 0.82009 0.00021 0.00000 -0.02930 -0.02928 0.79082
D11 2.87982 0.00035 0.00000 -0.02851 -0.02849 2.85133
D12 0.85358 -0.00034 0.00000 -0.06210 -0.06213 0.79145
D13 3.02686 -0.00034 0.00000 -0.06107 -0.06110 2.96576
D14 -1.19659 -0.00021 0.00000 -0.06028 -0.06031 -1.25690
D15 2.94860 -0.00013 0.00000 -0.04839 -0.04839 2.90021
D16 -1.16130 -0.00013 -0.00001 -0.04736 -0.04736 -1.20866
D17 0.89843 0.00001 0.00000 -0.04657 -0.04657 0.85186
D18 -1.87890 -0.00015 -0.00001 -0.16377 -0.16335 -2.04225
D19 1.34625 -0.00009 0.00002 0.05658 0.05617 1.40242
D20 2.24395 -0.00014 -0.00003 -0.14901 -0.14859 2.09536
D21 -0.81408 -0.00009 0.00001 0.07134 0.07093 -0.74316
D22 0.14746 -0.00012 -0.00002 -0.15945 -0.15905 -0.01159
D23 -2.91057 -0.00006 0.00001 0.06090 0.06047 -2.85010
D24 1.36881 -0.00006 0.00000 -0.07126 -0.07126 1.29755
D25 -0.78261 -0.00004 0.00000 -0.07357 -0.07357 -0.85618
D26 -2.82457 -0.00003 0.00000 -0.07213 -0.07213 -2.89671
D27 -0.10166 0.00003 -0.00001 -0.02362 -0.02362 -0.12528
D28 1.97757 0.00006 -0.00001 -0.02469 -0.02469 1.95288
D29 -2.19504 0.00004 -0.00001 -0.02455 -0.02455 -2.21959
D30 3.04112 -0.00001 0.00000 0.00011 0.00010 3.04122
D31 -1.16283 0.00002 0.00000 -0.00096 -0.00097 -1.16381
D32 0.94774 0.00000 0.00000 -0.00082 -0.00083 0.94691
D33 -3.13290 -0.00021 0.00001 0.06518 0.06488 -3.06802
D34 -0.07801 -0.00024 -0.00002 -0.16361 -0.16334 -0.24135
D35 0.00987 -0.00025 0.00001 0.08864 0.08836 0.09823
D36 3.06475 -0.00028 -0.00002 -0.14015 -0.13986 2.92489
RMS Force 0.000293 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.356346 -0.950292 0.940076
2 6 0 -4.772247 -0.394902 0.785759
3 6 0 -5.765670 -1.556840 0.900487
4 8 0 -2.987070 -2.128685 0.903163
5 8 0 -2.413262 -0.009745 1.195888
6 16 0 -5.937496 -2.532835 -0.561915
7 6 0 -5.211241 1.712947 -0.419286
8 6 0 -5.429534 2.368016 -1.760484
9 8 0 -5.266692 2.355351 0.647004
10 7 0 -4.913657 0.359329 -0.424576
11 1 0 -4.930862 0.304100 1.671153
12 1 0 -5.469395 -2.193105 1.768765
13 1 0 -6.788708 -1.145147 1.093905
14 1 0 -1.545104 -0.435686 1.307703
15 1 0 -4.791684 -3.206321 -0.513964
16 1 0 -5.760963 3.421832 -1.590922
17 1 0 -4.474573 2.376644 -2.339966
18 1 0 -6.210004 1.829578 -2.349558
19 1 0 -5.053691 -0.174542 -1.252931
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.528741 0.000000
3 C 2.484816 1.533020 0.000000
4 O 1.235451 2.491314 2.836835 0.000000
5 O 1.356273 2.425153 3.703972 2.214690 0.000000
6 S 3.379757 2.782945 1.766553 3.318856 4.677187
7 C 3.518713 2.467362 3.569412 4.631841 3.661303
8 C 4.754188 3.814328 4.753762 5.768966 4.846832
9 O 3.829175 2.797788 3.952021 5.036752 3.746600
10 N 2.450021 1.433099 2.480609 3.415384 3.002349
11 H 2.141745 1.139160 2.180350 3.207270 2.581218
12 H 2.587719 2.164682 1.116476 2.629707 3.799369
13 H 3.441328 2.173462 1.119602 3.931435 4.521512
14 H 1.918480 3.269334 4.385885 2.260346 0.973461
15 H 3.043698 3.097375 2.381199 2.534991 4.335733
16 H 5.594962 4.603654 5.567253 6.687539 5.545190
17 H 4.803916 4.188106 5.257353 5.747047 4.737734
18 H 5.166501 4.104348 4.714664 6.052714 5.510767
19 H 2.879592 2.069789 2.656101 3.569082 3.604961
6 7 8 9 10
6 S 0.000000
7 C 4.309809 0.000000
8 C 5.070792 1.508503 0.000000
9 O 5.079943 1.246086 2.413022 0.000000
10 N 3.071111 1.385953 2.466901 2.292819 0.000000
11 H 3.748080 2.536414 4.035413 2.317173 2.096527
12 H 2.401376 4.484580 5.767236 4.689124 3.410940
13 H 2.322064 3.598174 4.726226 3.843142 2.843422
14 H 5.214078 4.586902 5.688876 4.698577 3.870399
15 H 1.329951 4.938035 5.747512 5.701374 3.568855
16 H 6.045500 2.143644 1.117642 2.527844 3.384850
17 H 5.422600 2.161524 1.117060 3.090290 2.816216
18 H 4.722348 2.176484 1.116269 3.185225 2.747308
19 H 2.611544 2.069396 2.619822 3.171037 0.995389
11 12 13 14 15
11 H 0.000000
12 H 2.556478 0.000000
13 H 2.425927 1.815004 0.000000
14 H 3.484643 4.324484 5.295699 0.000000
15 H 4.137289 2.587809 3.289649 4.640600 0.000000
16 H 4.588077 6.549811 5.396466 6.407491 6.784670
17 H 4.537920 6.225267 5.435964 5.458615 5.882545
18 H 4.486581 5.804401 4.587083 6.345729 5.544485
19 H 2.965544 3.657603 3.075711 4.351463 3.131518
16 17 18 19
16 H 0.000000
17 H 1.818869 0.000000
18 H 1.820010 1.819641 0.000000
19 H 3.680811 2.832944 2.560497 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.958455 1.419423 -0.114575
2 6 0 0.207429 0.278020 0.571142
3 6 0 1.229410 -0.763557 1.041060
4 8 0 2.134970 1.445825 -0.490679
5 8 0 0.227788 2.550766 -0.274774
6 16 0 1.819001 -1.847130 -0.223441
7 6 0 -2.156749 -0.207504 0.058499
8 6 0 -3.120763 -0.902321 -0.870741
9 8 0 -2.542727 0.414913 1.066640
10 7 0 -0.812957 -0.265428 -0.275764
11 1 0 -0.287263 0.737543 1.488640
12 1 0 2.078079 -0.231310 1.534003
13 1 0 0.745764 -1.436065 1.794272
14 1 0 0.774649 3.239782 -0.691698
15 1 0 2.625705 -1.011846 -0.871745
16 1 0 -4.142131 -0.859829 -0.418936
17 1 0 -3.139088 -0.381897 -1.858995
18 1 0 -2.833241 -1.969868 -1.024790
19 1 0 -0.502729 -0.910840 -0.967141
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4231D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001253653 -0.001000702 0.000994380
2 6 0.000685769 -0.000251271 0.002487038
3 6 -0.000313851 -0.000239359 0.000275586
4 8 0.000122545 0.001225083 -0.000398041
5 8 -0.000173092 -0.000594572 -0.000018625
6 16 -0.000325958 0.000001013 -0.000215044
7 6 -0.000849712 0.004346037 0.000772858
8 6 0.000093322 0.000245242 0.000415946
9 8 -0.000062260 -0.000572679 -0.001282571
10 7 0.000514304 -0.002174637 -0.000799957
11 1 -0.000099617 -0.000075880 -0.000306519
12 1 0.000002522 -0.000257692 0.000209646
13 1 -0.000173800 -0.000139930 -0.000068600
14 1 -0.000608249 0.000059502 -0.000299466
15 1 -0.000004718 -0.000063316 0.000071162
16 1 0.000019627 -0.000057238 -0.000119070
17 1 0.000021666 -0.000065678 -0.000006937
18 1 -0.000019397 0.000000367 0.000050264
19 1 -0.000082753 -0.000384288 -0.001762050
-------------------------------------------------------------------
Berny optimization.
DE= -2.46D-04 DEPred=-2.41D-04 R= 1.02D+00
ITU= 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1
ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00008 0.00143 0.00239 0.00401 0.00627
Eigenvalues --- 0.00672 0.01436 0.02402 0.03378 0.03805
Eigenvalues --- 0.04708 0.05279 0.05694 0.05856 0.07035
Eigenvalues --- 0.07253 0.07546 0.11841 0.13441 0.15456
Eigenvalues --- 0.15981 0.16004 0.16033 0.16871 0.17083
Eigenvalues --- 0.19241 0.19552 0.20666 0.21824 0.23426
Eigenvalues --- 0.24364 0.25189 0.25887 0.26057 0.26624
Eigenvalues --- 0.32164 0.32233 0.32288 0.32294 0.32418
Eigenvalues --- 0.33222 0.34287 0.39902 0.43896 0.46286
Eigenvalues --- 0.52224 0.55405 0.63662 0.88443 1.03596
D3 D6 D2 D5 D1
1 0.38515 0.38315 0.38099 0.37900 0.37397
D4 D34 D36 D18 D22
1 0.37198 -0.13099 -0.11143 -0.09847 -0.09787
-- Step size scaled by 0.823
R1 2.88890 0.00069 -0.00044 0.00140 0.00096 2.88987
R2 2.33466 -0.00112 -0.00017 -0.00243 -0.00260 2.33206
R3 2.56298 -0.00097 -0.00086 -0.00179 -0.00264 2.56034
R4 2.89699 0.00108 -0.00102 -0.00226 -0.00328 2.89370
R5 2.70816 0.00305 0.00079 0.00711 0.00790 2.71607
R6 2.15270 -0.00027 -0.00022 -0.00255 -0.00278 2.14992
R7 3.33830 0.00019 -0.00003 0.00337 0.00334 3.34164
R8 2.10983 0.00031 -0.00109 -0.00148 -0.00257 2.10727
R9 2.11574 0.00010 -0.00009 -0.00022 -0.00032 2.11542
R10 1.83957 -0.00060 0.00025 -0.00063 -0.00039 1.83919
R11 2.51324 0.00003 0.00217 0.00745 0.00962 2.52286
R12 2.85066 -0.00027 0.00035 -0.00052 -0.00017 2.85049
R13 2.35476 -0.00139 0.00005 -0.00200 -0.00194 2.35282
R14 2.61907 0.00398 -0.00023 0.00914 0.00891 2.62798
R15 2.11204 -0.00008 0.00010 0.00000 0.00011 2.11214
R16 2.11094 0.00002 0.00014 0.00036 0.00050 2.11144
R17 2.10944 -0.00001 -0.00004 -0.00015 -0.00019 2.10926
R18 1.88101 0.00168 0.00123 0.00646 0.00768 1.88870
A1 2.23997 0.00064 0.00605 0.02571 0.03170 2.27167
A2 1.99448 -0.00031 -0.00930 -0.03322 -0.04259 1.95189
A3 2.04794 -0.00032 0.00355 0.00796 0.01145 2.05939
A4 1.89365 0.00044 0.00086 0.00830 0.00889 1.90254
A5 1.94749 -0.00046 -0.01729 -0.04484 -0.06192 1.88557
A6 1.84775 0.00006 0.00834 0.02145 0.02971 1.87746
A7 1.98031 0.00014 0.00515 0.01058 0.01532 1.99563
A8 1.89303 -0.00025 0.00020 0.00338 0.00315 1.89618
A9 1.89625 0.00007 0.00350 0.00310 0.00683 1.90308
A10 2.00405 0.00034 0.00126 0.00284 0.00410 2.00816
A11 1.89461 0.00006 0.00065 0.00461 0.00526 1.89986
A12 1.90324 0.00005 -0.00026 -0.00058 -0.00084 1.90240
A13 1.93345 -0.00012 -0.00064 -0.00399 -0.00464 1.92881
A14 1.83101 -0.00033 -0.00130 -0.00291 -0.00421 1.82680
A15 1.89408 -0.00003 0.00019 -0.00037 -0.00019 1.89389
A16 1.91597 -0.00046 0.00169 0.00442 0.00611 1.92208
A17 1.73770 -0.00007 -0.00006 0.00100 0.00094 1.73864
A18 2.12998 -0.00028 -0.00026 -0.00049 -0.00104 2.12894
A19 2.03957 0.00009 -0.00060 -0.00276 -0.00366 2.03592
A20 2.11336 0.00018 0.00071 0.00265 0.00306 2.11642
A21 1.89386 0.00020 -0.00017 0.00085 0.00067 1.89453
A22 1.91863 -0.00007 -0.00048 -0.00317 -0.00365 1.91498
A23 1.94003 -0.00009 0.00102 0.00295 0.00397 1.94400
A24 1.90174 -0.00002 -0.00019 -0.00040 -0.00059 1.90115
A25 1.90449 -0.00005 0.00002 0.00012 0.00014 1.90463
A26 1.90465 0.00003 -0.00021 -0.00038 -0.00059 1.90406
A27 2.13173 0.00003 -0.00518 -0.01618 -0.04374 2.08799
A28 2.02021 0.00059 -0.00890 -0.02221 -0.05665 1.96357
A29 2.09070 -0.00056 -0.00733 -0.02617 -0.05968 2.03102
D1 0.23233 0.00038 0.16620 0.57044 0.73672 0.96905
D2 -1.96194 0.00021 0.17119 0.58207 0.75292 -1.20902
D3 2.26125 0.00033 0.17105 0.58937 0.76080 3.02205
D4 -2.86515 -0.00001 0.15874 0.55782 0.71656 -2.14859
D5 1.22377 -0.00019 0.16373 0.56946 0.73277 1.95653
D6 -0.83623 -0.00007 0.16359 0.57676 0.74065 -0.09558
D7 3.11247 0.00035 0.01560 0.03842 0.05388 -3.11683
D8 0.00983 -0.00002 0.00887 0.02666 0.03567 0.04550
D9 -1.38350 -0.00004 -0.01731 -0.06199 -0.07922 -1.46272
D10 0.79082 0.00010 -0.01672 -0.06153 -0.07816 0.71265
D11 2.85133 0.00013 -0.01627 -0.05968 -0.07586 2.77547
D12 0.79145 -0.00021 -0.03549 -0.10646 -0.14209 0.64936
D13 2.96576 -0.00007 -0.03490 -0.10600 -0.14103 2.82474
D14 -1.25690 -0.00004 -0.03445 -0.10415 -0.13873 -1.39563
D15 2.90021 -0.00021 -0.02764 -0.09329 -0.12089 2.77932
D16 -1.20866 -0.00007 -0.02705 -0.09283 -0.11983 -1.32849
D17 0.85186 -0.00004 -0.02660 -0.09098 -0.11753 0.73433
D18 -2.04225 0.00019 -0.09330 -0.13892 -0.22931 -2.27156
D19 1.40242 0.00005 0.03208 0.10048 0.12960 1.53202
D20 2.09536 -0.00014 -0.08487 -0.12320 -0.20518 1.89018
D21 -0.74316 -0.00027 0.04051 0.11620 0.15374 -0.58942
D22 -0.01159 0.00004 -0.09084 -0.13657 -0.22442 -0.23601
D23 -2.85010 -0.00009 0.03454 0.10283 0.13450 -2.71561
D24 1.29755 0.00014 -0.04070 -0.09662 -0.13732 1.16022
D25 -0.85618 -0.00011 -0.04202 -0.10174 -0.14374 -0.99992
D26 -2.89671 0.00018 -0.04120 -0.09771 -0.13892 -3.03562
D27 -0.12528 -0.00001 -0.01349 -0.04382 -0.05728 -0.18256
D28 1.95288 0.00005 -0.01410 -0.04565 -0.05973 1.89316
D29 -2.21959 -0.00002 -0.01402 -0.04632 -0.06032 -2.27991
D30 3.04122 0.00004 0.00006 -0.01648 -0.01644 3.02477
D31 -1.16381 0.00009 -0.00055 -0.01831 -0.01889 -1.18269
D32 0.94691 0.00002 -0.00048 -0.01897 -0.01948 0.92743
D33 -3.06802 -0.00029 0.03706 0.06212 0.09574 -2.97227
D34 -0.24135 0.00005 -0.09329 -0.18589 -0.27582 -0.51717
D35 0.09823 -0.00024 0.05047 0.08923 0.13633 0.23456
D36 2.92489 0.00010 -0.07988 -0.15878 -0.23523 2.68966
RMS Force 0.000674 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.263392 -0.950437 0.860887
2 6 0 -4.661978 -0.337631 0.777012
3 6 0 -5.703496 -1.444567 0.963447
4 8 0 -2.758954 -1.873509 0.215584
5 8 0 -2.514590 -0.366721 1.827457
6 16 0 -6.101662 -2.352629 -0.500741
7 6 0 -5.233169 1.677364 -0.483871
8 6 0 -5.527871 2.277069 -1.836210
9 8 0 -5.333182 2.338307 0.566519
10 7 0 -4.764460 0.368127 -0.470857
11 1 0 -4.763418 0.405072 1.632841
12 1 0 -5.356661 -2.133822 1.768505
13 1 0 -6.672132 -0.983463 1.283227
14 1 0 -1.624199 -0.759343 1.844218
15 1 0 -4.931978 -2.960898 -0.710934
16 1 0 -6.007132 3.275504 -1.685593
17 1 0 -4.575113 2.414263 -2.403527
18 1 0 -6.215214 1.627085 -2.428592
19 1 0 -5.069598 -0.220070 -1.219073
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529251 0.000000
3 C 2.491744 1.531283 0.000000
4 O 1.234073 2.509108 3.068161 0.000000
5 O 1.354875 2.390723 3.475253 2.219968 0.000000
6 S 3.446150 2.786675 1.768320 3.452010 4.715021
7 C 3.548765 2.444645 3.473096 4.384026 4.112323
8 C 4.776923 3.796756 4.660419 5.394818 5.430649
9 O 3.896989 2.766852 3.821626 4.948657 4.105071
10 N 2.401116 1.437280 2.494970 3.085156 3.299116
11 H 2.164115 1.137691 2.180138 3.349391 2.385533
12 H 2.570203 2.166090 1.115117 3.037664 3.347161
13 H 3.434962 2.171191 1.119434 4.152710 4.238125
14 H 1.921044 3.247287 4.229179 2.276287 0.973257
15 H 3.049058 3.027939 2.387059 2.600554 4.360842
16 H 5.645463 4.574780 5.421133 6.377889 6.148592
17 H 4.868081 4.206696 5.244076 5.342580 5.466338
18 H 5.116400 4.067991 4.604653 5.584940 5.981959
19 H 2.849921 2.040669 2.581591 3.182951 3.978809
6 7 8 9 10
6 S 0.000000
7 C 4.122549 0.000000
8 C 4.852506 1.508415 0.000000
9 O 4.871805 1.245057 2.411381 0.000000
10 N 3.031751 1.390669 2.468004 2.298087 0.000000
11 H 3.734700 2.513934 4.015355 2.280147 2.104022
12 H 2.398412 4.428724 5.699057 4.630903 3.409574
13 H 2.320041 3.503320 4.655243 3.652481 2.922810
14 H 5.299534 4.937834 6.164738 4.998451 4.061034
15 H 1.335041 4.653574 5.390513 5.465750 3.341872
16 H 5.752277 2.144110 1.117698 2.530722 3.387132
17 H 5.354830 2.158966 1.117326 3.066204 2.820946
18 H 4.423531 2.179193 1.116171 3.202266 2.742697
19 H 2.475675 2.041454 2.612772 3.130992 0.999456
11 12 13 14 15
11 H 0.000000
12 H 2.610810 0.000000
13 H 2.386095 1.813639 0.000000
14 H 3.354882 3.978215 5.083951 0.000000
15 H 4.105052 2.648023 3.303795 4.724092 0.000000
16 H 4.560505 6.450948 5.234016 6.924569 6.403017
17 H 4.512712 6.221073 5.434536 6.068196 5.646643
18 H 4.482886 5.700628 4.560849 6.710392 5.064250
19 H 2.935636 3.559561 3.067962 4.641696 2.790929
16 17 18 19
16 H 0.000000
17 H 1.818748 0.000000
18 H 1.820064 1.819398 0.000000
19 H 3.649061 2.930385 2.487439 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.223020 1.263619 -0.246772
2 6 0 0.256894 0.353287 0.512507
3 6 0 1.038159 -0.827956 1.094843
4 8 0 2.001314 1.005347 -1.168992
5 8 0 1.195743 2.533160 0.225676
6 16 0 1.302292 -2.174205 -0.020865
7 6 0 -2.124996 0.116597 0.015647
8 6 0 -3.170917 -0.500637 -0.878997
9 8 0 -2.428501 0.778981 1.025250
10 7 0 -0.800695 -0.021131 -0.385875
11 1 0 -0.181779 0.957718 1.370744
12 1 0 2.010179 -0.455200 1.494489
13 1 0 0.452793 -1.270896 1.939996
14 1 0 1.801720 3.094950 -0.288536
15 1 0 2.110574 -1.579065 -0.901106
16 1 0 -4.164342 -0.419105 -0.373321
17 1 0 -3.211461 0.052548 -1.848925
18 1 0 -2.950482 -1.576031 -1.080923
19 1 0 -0.580427 -0.839086 -0.916293
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.2848D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001467060 -0.003493091 0.002679714
2 6 0.005414468 -0.003667502 0.001481876
3 6 0.000543118 -0.001526796 -0.000157250
4 8 -0.002400279 0.002618999 0.000967802
5 8 0.004732693 -0.000227266 0.001505659
6 16 0.001047345 -0.000960231 0.000216873
7 6 -0.001600830 0.010800268 -0.001976989
8 6 -0.000577301 0.001105096 0.000669932
9 8 -0.000306834 0.001327732 -0.000336915
10 7 -0.005528134 -0.004234144 -0.001192380
11 1 0.000151752 -0.000708888 0.000852827
12 1 -0.000138799 -0.000214280 0.001205707
13 1 -0.000486766 -0.000251173 0.000144633
14 1 -0.000847996 0.000182450 -0.000079606
15 1 -0.001004279 0.000494969 0.000366341
16 1 0.000037590 -0.000035033 -0.000228102
17 1 0.000082580 -0.000171925 0.000007017
18 1 0.000031756 -0.000037361 0.000103833
19 1 0.002316977 -0.001001825 -0.006230971
-------------------------------------------------------------------
Berny optimization.
DE= 8.58D-04 DEPred=-2.29D-04 R=-3.75D+00
Trust test=-3.75D+00 RLast= 1.97D+00 DXMaxT set to 1.11D-01
ITU= -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1
ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
R1 2.88987 0.00066 -0.00060 0.00000 -0.00060 2.88926
R2 2.33206 -0.00345 0.00163 0.00000 0.00163 2.33369
R3 2.56034 0.00315 0.00166 0.00000 0.00166 2.56200
R4 2.89370 0.00202 0.00206 0.00000 0.00206 2.89576
R5 2.71607 0.01218 -0.00495 0.00000 -0.00495 2.71111
R6 2.14992 0.00017 0.00174 0.00000 0.00174 2.15166
R7 3.34164 -0.00025 -0.00209 0.00000 -0.00209 3.33955
R8 2.10727 0.00096 0.00161 0.00000 0.00161 2.10888
R9 2.11542 0.00036 0.00020 0.00000 0.00020 2.11562
R10 1.83919 -0.00085 0.00024 0.00000 0.00024 1.83943
R11 2.52286 -0.00116 -0.00603 0.00000 -0.00603 2.51683
R12 2.85049 -0.00007 0.00010 0.00000 0.00010 2.85060
R13 2.35282 0.00045 0.00122 0.00000 0.00122 2.35403
R14 2.62798 0.01303 -0.00558 0.00000 -0.00558 2.62240
R15 2.11214 -0.00008 -0.00007 0.00000 -0.00007 2.11208
R16 2.11144 0.00005 -0.00032 0.00000 -0.00032 2.11113
R17 2.10926 -0.00005 0.00012 0.00000 0.00012 2.10937
R18 1.88870 0.00455 -0.00482 0.00000 -0.00482 1.88388
A1 2.27167 -0.00435 -0.01986 0.00000 -0.01985 2.25182
A2 1.95189 0.00575 0.02669 0.00000 0.02670 1.97859
A3 2.05939 -0.00139 -0.00717 0.00000 -0.00716 2.05223
A4 1.90254 -0.00456 -0.00557 0.00000 -0.00552 1.89702
A5 1.88557 0.00351 0.03880 0.00000 0.03876 1.92433
A6 1.87746 0.00041 -0.01862 0.00000 -0.01860 1.85887
A7 1.99563 0.00179 -0.00960 0.00000 -0.00952 1.98611
A8 1.89618 0.00013 -0.00198 0.00000 -0.00189 1.89430
A9 1.90308 -0.00134 -0.00428 0.00000 -0.00432 1.89875
A10 2.00816 0.00114 -0.00257 0.00000 -0.00257 2.00559
A11 1.89986 -0.00033 -0.00330 0.00000 -0.00330 1.89657
A12 1.90240 0.00015 0.00053 0.00000 0.00053 1.90292
A13 1.92881 -0.00043 0.00291 0.00000 0.00291 1.93172
A14 1.82680 -0.00030 0.00264 0.00000 0.00264 1.82944
A15 1.89389 -0.00028 0.00012 0.00000 0.00012 1.89401
A16 1.92208 -0.00030 -0.00383 0.00000 -0.00383 1.91825
A17 1.73864 -0.00035 -0.00059 0.00000 -0.00059 1.73805
A18 2.12894 -0.00181 0.00065 0.00000 0.00071 2.12965
A19 2.03592 0.00053 0.00229 0.00000 0.00235 2.03827
A20 2.11642 0.00127 -0.00192 0.00000 -0.00186 2.11456
A21 1.89453 0.00043 -0.00042 0.00000 -0.00042 1.89411
A22 1.91498 -0.00021 0.00229 0.00000 0.00229 1.91727
A23 1.94400 -0.00021 -0.00249 0.00000 -0.00249 1.94152
A24 1.90115 0.00000 0.00037 0.00000 0.00037 1.90152
A25 1.90463 -0.00005 -0.00009 0.00000 -0.00008 1.90454
A26 1.90406 0.00005 0.00037 0.00000 0.00037 1.90443
A27 2.08799 0.00272 0.02741 0.00000 0.03219 2.12017
A28 1.96357 0.00162 0.03549 0.00000 0.04054 2.00411
A29 2.03102 -0.00214 0.03740 0.00000 0.04247 2.07349
D1 0.96905 0.00133 -0.46164 0.00000 -0.46166 0.50739
D2 -1.20902 -0.00024 -0.47180 0.00000 -0.47173 -1.68075
D3 3.02205 -0.00074 -0.47673 0.00000 -0.47681 2.54524
D4 -2.14859 0.00100 -0.44901 0.00000 -0.44901 -2.59760
D5 1.95653 -0.00057 -0.45917 0.00000 -0.45908 1.49745
D6 -0.09558 -0.00107 -0.46410 0.00000 -0.46417 -0.55975
D7 -3.11683 0.00003 -0.03376 0.00000 -0.03373 3.13262
D8 0.04550 -0.00019 -0.02235 0.00000 -0.02238 0.02312
D9 -1.46272 -0.00093 0.04964 0.00000 0.04962 -1.41310
D10 0.71265 -0.00093 0.04898 0.00000 0.04896 0.76161
D11 2.77547 -0.00137 0.04754 0.00000 0.04752 2.82299
D12 0.64936 0.00144 0.08904 0.00000 0.08906 0.73842
D13 2.82474 0.00144 0.08837 0.00000 0.08840 2.91313
D14 -1.39563 0.00100 0.08693 0.00000 0.08696 -1.30867
D15 2.77932 0.00103 0.07575 0.00000 0.07574 2.85506
D16 -1.32849 0.00103 0.07509 0.00000 0.07508 -1.25341
D17 0.73433 0.00059 0.07365 0.00000 0.07364 0.80797
D18 -2.27156 -0.00038 0.14369 0.00000 0.14335 -2.12821
D19 1.53202 -0.00266 -0.08121 0.00000 -0.08085 1.45117
D20 1.89018 0.00172 0.12857 0.00000 0.12823 2.01841
D21 -0.58942 -0.00056 -0.09634 0.00000 -0.09598 -0.68540
D22 -0.23601 0.00132 0.14062 0.00000 0.14026 -0.09575
D23 -2.71561 -0.00096 -0.08428 0.00000 -0.08395 -2.79955
D24 1.16022 -0.00008 0.08605 0.00000 0.08605 1.24627
D25 -0.99992 -0.00015 0.09007 0.00000 0.09007 -0.90985
D26 -3.03562 0.00055 0.08705 0.00000 0.08705 -2.94857
D27 -0.18256 0.00006 0.03589 0.00000 0.03589 -0.14667
D28 1.89316 0.00019 0.03743 0.00000 0.03742 1.93058
D29 -2.27991 -0.00003 0.03780 0.00000 0.03779 -2.24211
D30 3.02477 0.00002 0.01030 0.00000 0.01031 3.03508
D31 -1.18269 0.00015 0.01183 0.00000 0.01184 -1.17085
D32 0.92743 -0.00006 0.01220 0.00000 0.01221 0.93964
D33 -2.97227 -0.00175 -0.06000 0.00000 -0.05954 -3.03181
D34 -0.51717 0.00207 0.17283 0.00000 0.17239 -0.34478
D35 0.23456 -0.00166 -0.08543 0.00000 -0.08498 0.14958
D36 2.68966 0.00216 0.14740 0.00000 0.14694 2.83660
RMS Force 0.002520 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.323797 -0.957719 0.908673
2 6 0 -4.733201 -0.378452 0.783537
3 6 0 -5.747144 -1.518566 0.925742
4 8 0 -2.918651 -2.087193 0.616757
5 8 0 -2.433899 -0.093497 1.455723
6 16 0 -6.008081 -2.469882 -0.540529
7 6 0 -5.217928 1.700448 -0.443789
8 6 0 -5.462923 2.334919 -1.790231
9 8 0 -5.288132 2.351660 0.615817
10 7 0 -4.860001 0.359693 -0.440110
11 1 0 -4.867820 0.336949 1.659045
12 1 0 -5.429951 -2.175341 1.770385
13 1 0 -6.750794 -1.086262 1.168989
14 1 0 -1.558698 -0.514801 1.519002
15 1 0 -4.848263 -3.122677 -0.590626
16 1 0 -5.847351 3.371994 -1.629420
17 1 0 -4.506110 2.387683 -2.364488
18 1 0 -6.211939 1.754711 -2.380407
19 1 0 -5.063517 -0.193965 -1.243770
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.528931 0.000000
3 C 2.487459 1.532371 0.000000
4 O 1.234936 2.498039 2.901582 0.000000
5 O 1.355751 2.412431 3.645448 2.216680 0.000000
6 S 3.404733 2.784340 1.767213 3.321195 4.733603
7 C 3.533092 2.462340 3.538041 4.556057 3.818010
8 C 4.764600 3.810402 4.722990 5.641097 5.060475
9 O 3.859581 2.790984 3.909654 5.031685 3.851088
10 N 2.432019 1.434660 2.486048 3.297431 3.112159
11 H 2.150170 1.138611 2.180340 3.280562 2.480039
12 H 2.580899 2.165211 1.115969 2.765005 3.661887
13 H 3.439273 2.172613 1.119539 3.999017 4.438849
14 H 1.919440 3.261436 4.347710 2.266260 0.973385
15 H 3.042850 3.071210 2.383386 2.500680 4.380938
16 H 5.617531 4.596688 5.518738 6.589788 5.760155
17 H 4.827336 4.196801 5.255907 5.606457 5.004431
18 H 5.149436 4.092383 4.675575 5.881238 5.692570
19 H 2.871056 2.062309 2.632242 3.412671 3.769914
6 7 8 9 10
6 S 0.000000
7 C 4.245627 0.000000
8 C 4.994503 1.508470 0.000000
9 O 5.010262 1.245702 2.412447 0.000000
10 N 3.055268 1.387714 2.467359 2.294823 0.000000
11 H 3.743878 2.530537 4.030327 2.307389 2.099293
12 H 2.400273 4.468698 5.746435 4.674064 3.411382
13 H 2.321310 3.566018 4.703198 3.776862 2.873166
14 H 5.278353 4.706362 5.857892 4.789678 3.937189
15 H 1.331851 4.839498 5.621584 5.622930 3.485640
16 H 5.944664 2.143819 1.117663 2.528813 3.385746
17 H 5.401729 2.160570 1.117160 3.081408 2.818016
18 H 4.612363 2.177497 1.116232 3.191728 2.745645
19 H 2.562527 2.062186 2.617900 3.160494 0.996908
11 12 13 14 15
11 H 0.000000
12 H 2.576818 0.000000
13 H 2.410659 1.814495 0.000000
14 H 3.419850 4.219856 5.235163 0.000000
15 H 4.126792 2.609631 3.295884 4.698167 0.000000
16 H 4.580936 6.519649 5.340726 6.588799 6.652670
17 H 4.530471 6.226704 5.439886 5.673901 5.798941
18 H 4.487079 5.769392 4.578177 6.481414 5.371391
19 H 2.957449 3.625638 3.076443 4.474327 3.008369
16 17 18 19
16 H 0.000000
17 H 1.818824 0.000000
18 H 1.820031 1.819550 0.000000
19 H 3.671401 2.869080 2.531433 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.030501 1.391495 -0.161288
2 6 0 0.215007 0.312584 0.551839
3 6 0 1.173292 -0.764860 1.070457
4 8 0 2.106274 1.285505 -0.758402
5 8 0 0.482687 2.628232 -0.069403
6 16 0 1.684856 -1.949676 -0.136835
7 6 0 -2.149814 -0.135252 0.032049
8 6 0 -3.122965 -0.826274 -0.890420
9 8 0 -2.527285 0.496100 1.037375
10 7 0 -0.808131 -0.192701 -0.317717
11 1 0 -0.279022 0.817736 1.444695
12 1 0 2.058027 -0.264277 1.530943
13 1 0 0.654169 -1.365921 1.859510
14 1 0 1.044490 3.274779 -0.531825
15 1 0 2.487245 -1.183303 -0.873498
16 1 0 -4.138753 -0.791542 -0.425514
17 1 0 -3.155567 -0.296352 -1.873357
18 1 0 -2.834065 -1.891259 -1.058699
19 1 0 -0.506839 -0.900992 -0.951256
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.5870D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000554303 -0.001882510 0.001527237
2 6 0.001476906 -0.000850204 0.002585025
3 6 0.000133141 -0.000691229 0.000099751
4 8 -0.000460507 0.001848483 -0.000249302
5 8 0.000987239 -0.000523586 0.000024692
6 16 -0.000134835 -0.000188401 -0.000011774
7 6 -0.001148677 0.005720941 0.000262802
8 6 -0.000051410 0.000469081 0.000466845
9 8 -0.000018424 -0.000071133 -0.001061250
10 7 -0.000460642 -0.002817864 -0.000989139
11 1 -0.000155857 -0.000144388 -0.000072080
12 1 -0.000063065 -0.000212058 0.000463168
13 1 -0.000267770 -0.000178120 -0.000011955
14 1 -0.000661147 0.000181025 -0.000301635
15 1 -0.000208991 0.000080112 0.000058650
16 1 0.000027851 -0.000054484 -0.000139030
17 1 0.000028416 -0.000093841 -0.000011004
18 1 -0.000007652 -0.000012545 0.000069630
19 1 0.000431121 -0.000579279 -0.002710631
-------------------------------------------------------------------
Berny optimization.
ITU= 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1
ITU= 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00017 0.00146 0.00270 0.00436 0.00633
Eigenvalues --- 0.00834 0.01478 0.02406 0.03421 0.03809
Eigenvalues --- 0.04699 0.05320 0.05642 0.05881 0.07104
Eigenvalues --- 0.07250 0.07548 0.11845 0.13452 0.14996
Eigenvalues --- 0.15981 0.16008 0.16036 0.16982 0.17082
Eigenvalues --- 0.19162 0.19568 0.20672 0.22704 0.23599
Eigenvalues --- 0.24375 0.25349 0.25881 0.26142 0.26849
Eigenvalues --- 0.32165 0.32229 0.32288 0.32293 0.32427
Eigenvalues --- 0.33234 0.34300 0.39963 0.44123 0.46284
Eigenvalues --- 0.52255 0.55357 0.64022 0.90619 1.04729
R1 2.88926 0.00061 0.00000 0.00086 0.00086 2.89013
R2 2.33369 -0.00178 0.00000 -0.00156 -0.00156 2.33213
R3 2.56200 -0.00012 0.00000 -0.00045 -0.00045 2.56155
R4 2.89576 0.00130 0.00000 -0.00022 -0.00022 2.89554
R5 2.71111 0.00493 0.00000 0.00628 0.00629 2.71740
R6 2.15166 -0.00013 0.00000 -0.00053 -0.00053 2.15114
R7 3.33955 0.00007 0.00000 0.00129 0.00130 3.34084
R8 2.10888 0.00046 0.00000 -0.00020 -0.00020 2.10868
R9 2.11562 0.00017 0.00000 0.00016 0.00016 2.11578
R10 1.83943 -0.00069 0.00000 -0.00094 -0.00094 1.83849
R11 2.51683 -0.00022 0.00000 0.00162 0.00163 2.51846
R12 2.85060 -0.00021 0.00000 -0.00158 -0.00158 2.84901
R13 2.35403 -0.00094 0.00000 -0.00173 -0.00173 2.35231
R14 2.62240 0.00606 0.00000 0.00785 0.00785 2.63025
R15 2.11208 -0.00008 0.00000 -0.00020 -0.00020 2.11188
R16 2.11113 0.00003 0.00000 0.00026 0.00026 2.11139
R17 2.10937 -0.00003 0.00000 0.00009 0.00009 2.10947
R18 1.88388 0.00242 0.00000 0.00379 0.00379 1.88768
A1 2.25182 -0.00060 0.00001 0.00548 0.00545 2.25727
A2 1.97859 0.00114 -0.00001 -0.00557 -0.00562 1.97297
A3 2.05223 -0.00053 0.00000 0.00060 0.00056 2.05279
A4 1.89702 -0.00077 0.00000 0.00050 0.00049 1.89752
A5 1.92433 0.00027 -0.00002 -0.01034 -0.01035 1.91398
A6 1.85887 0.00026 0.00001 0.00927 0.00928 1.86815
A7 1.98611 0.00066 0.00000 0.00203 0.00202 1.98813
A8 1.89430 -0.00023 0.00000 -0.00167 -0.00168 1.89261
A9 1.89875 -0.00022 0.00000 0.00088 0.00091 1.89966
A10 2.00559 0.00064 0.00000 0.00194 0.00194 2.00753
A11 1.89657 -0.00008 0.00000 0.00132 0.00132 1.89789
A12 1.90292 0.00008 0.00000 0.00044 0.00044 1.90336
A13 1.93172 -0.00016 0.00000 -0.00076 -0.00077 1.93095
A14 1.82944 -0.00042 0.00000 -0.00389 -0.00389 1.82555
A15 1.89401 -0.00010 0.00000 0.00078 0.00078 1.89479
A16 1.91825 -0.00040 0.00000 -0.00072 -0.00072 1.91754
A17 1.73805 -0.00006 0.00000 -0.00219 -0.00219 1.73586
A18 2.12965 -0.00067 0.00000 0.00068 0.00068 2.13032
A19 2.03827 0.00017 0.00000 -0.00118 -0.00118 2.03709
A20 2.11456 0.00050 0.00000 0.00040 0.00040 2.11495
A21 1.89411 0.00024 0.00000 0.00161 0.00161 1.89572
A22 1.91727 -0.00009 0.00000 -0.00111 -0.00111 1.91616
A23 1.94152 -0.00013 0.00000 0.00008 0.00008 1.94160
A24 1.90152 -0.00001 0.00000 0.00025 0.00025 1.90177
A25 1.90454 -0.00004 0.00000 -0.00051 -0.00051 1.90403
A26 1.90443 0.00003 0.00000 -0.00030 -0.00031 1.90413
A27 2.12017 0.00044 -0.00001 -0.00002 -0.00003 2.12014
A28 2.00411 0.00073 -0.00001 0.00597 0.00595 2.01006
A29 2.07349 -0.00087 -0.00001 -0.00412 -0.00415 2.06934
D1 0.50739 0.00075 0.00023 0.12622 0.12646 0.63385
D2 -1.68075 0.00027 0.00024 0.13030 0.13053 -1.55022
D3 2.54524 0.00023 0.00024 0.12941 0.12967 2.67491
D4 -2.59760 0.00020 0.00023 0.10874 0.10896 -2.48863
D5 1.49745 -0.00028 0.00023 0.11282 0.11303 1.61048
D6 -0.55975 -0.00032 0.00024 0.11193 0.11217 -0.44757
D7 3.13262 0.00040 0.00002 0.01739 0.01738 -3.13318
D8 0.02312 -0.00008 0.00001 0.00194 0.00198 0.02509
D9 -1.41310 -0.00023 -0.00003 -0.00061 -0.00063 -1.41373
D10 0.76161 -0.00003 -0.00002 0.00086 0.00084 0.76245
D11 2.82299 -0.00015 -0.00002 0.00280 0.00278 2.82577
D12 0.73842 0.00000 -0.00005 -0.01220 -0.01225 0.72617
D13 2.91313 0.00020 -0.00004 -0.01073 -0.01078 2.90235
D14 -1.30867 0.00008 -0.00004 -0.00879 -0.00884 -1.31751
D15 2.85506 0.00000 -0.00004 -0.01094 -0.01097 2.84409
D16 -1.25341 0.00019 -0.00004 -0.00947 -0.00950 -1.26291
D17 0.80797 0.00007 -0.00004 -0.00753 -0.00756 0.80041
D18 -2.12821 -0.00004 -0.00007 -0.03926 -0.03932 -2.16754
D19 1.45117 -0.00056 0.00004 -0.04272 -0.04269 1.40848
D20 2.01841 0.00028 -0.00007 -0.03355 -0.03361 1.98480
D21 -0.68540 -0.00023 0.00005 -0.03702 -0.03698 -0.72237
D22 -0.09575 0.00029 -0.00007 -0.03339 -0.03346 -0.12920
D23 -2.79955 -0.00022 0.00004 -0.03686 -0.03682 -2.83637
D24 1.24627 0.00007 -0.00004 -0.02470 -0.02474 1.22154
D25 -0.90985 -0.00018 -0.00005 -0.02733 -0.02738 -0.93723
D26 -2.94857 0.00025 -0.00004 -0.02571 -0.02576 -2.97433
D27 -0.14667 -0.00001 -0.00002 -0.00339 -0.00341 -0.15008
D28 1.93058 0.00007 -0.00002 -0.00277 -0.00279 1.92778
D29 -2.24211 -0.00003 -0.00002 -0.00385 -0.00387 -2.24598
D30 3.03508 0.00005 -0.00001 -0.00045 -0.00046 3.03463
D31 -1.17085 0.00013 -0.00001 0.00016 0.00016 -1.17069
D32 0.93964 0.00002 -0.00001 -0.00091 -0.00092 0.93873
D33 -3.03181 -0.00048 0.00003 -0.02100 -0.02096 -3.05277
D34 -0.34478 0.00045 -0.00009 -0.01492 -0.01501 -0.35980
D35 0.14958 -0.00040 0.00004 -0.01810 -0.01805 0.13153
D36 2.83660 0.00054 -0.00008 -0.01202 -0.01210 2.82450
RMS Force 0.001000 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.312875 -0.960118 0.886693
2 6 0 -4.721409 -0.372393 0.788505
3 6 0 -5.739602 -1.506132 0.948874
4 8 0 -2.887751 -2.044760 0.479439
5 8 0 -2.444111 -0.149703 1.539299
6 16 0 -6.037104 -2.456237 -0.512036
7 6 0 -5.244233 1.697607 -0.451222
8 6 0 -5.464607 2.329038 -1.802402
9 8 0 -5.356503 2.344239 0.606491
10 7 0 -4.854928 0.361331 -0.440977
11 1 0 -4.843924 0.347728 1.661554
12 1 0 -5.412451 -2.165901 1.787223
13 1 0 -6.736699 -1.067945 1.208393
14 1 0 -1.564063 -0.563445 1.568271
15 1 0 -4.869226 -3.092000 -0.601404
16 1 0 -5.877546 3.356688 -1.652891
17 1 0 -4.492412 2.404212 -2.347878
18 1 0 -6.182161 1.732795 -2.415342
19 1 0 -5.036593 -0.195303 -1.250291
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529388 0.000000
3 C 2.488172 1.532252 0.000000
4 O 1.234113 2.500926 2.939990 0.000000
5 O 1.355514 2.408187 3.612307 2.216159 0.000000
6 S 3.408260 2.786551 1.767899 3.327275 4.736842
7 C 3.547346 2.468840 3.531232 4.519342 3.900694
8 C 4.762324 3.816134 4.727967 5.565708 5.141451
9 O 3.895344 2.795812 3.884501 5.037280 3.946125
10 N 2.426285 1.437986 2.490331 3.241330 3.161437
11 H 2.157541 1.138332 2.178749 3.308778 2.453872
12 H 2.583232 2.166021 1.115865 2.845888 3.596882
13 H 3.440594 2.172899 1.119625 4.037318 4.402156
14 H 1.918395 3.257816 4.325209 2.265392 0.972885
15 H 3.030113 3.057771 2.382414 2.488207 4.372745
16 H 5.626886 4.604685 5.516813 6.531566 5.854343
17 H 4.813780 4.195102 5.264489 5.510174 5.082142
18 H 5.136927 4.102469 4.690890 5.788162 5.758124
19 H 2.850060 2.070602 2.654961 3.321141 3.808523
6 7 8 9 10
6 S 0.000000
7 C 4.229274 0.000000
8 C 4.989154 1.507633 0.000000
9 O 4.975831 1.244786 2.411365 0.000000
10 N 3.056350 1.391868 2.469223 2.297976 0.000000
11 H 3.743046 2.538945 4.038543 2.315589 2.102604
12 H 2.400225 4.468291 5.752618 4.662470 3.415056
13 H 2.318764 3.553878 4.714085 3.729642 2.881720
14 H 5.283790 4.768056 5.911188 4.874654 3.965108
15 H 1.332712 4.806612 5.584311 5.590094 3.457085
16 H 5.925969 2.144212 1.117558 2.530088 3.389196
17 H 5.420365 2.159127 1.117300 3.078724 2.817988
18 H 4.603434 2.176859 1.116282 3.191715 2.746011
19 H 2.580284 2.065123 2.619222 3.162159 0.998915
11 12 13 14 15
11 H 0.000000
12 H 2.580184 0.000000
13 H 2.406674 1.814989 0.000000
14 H 3.405352 4.174433 5.209625 0.000000
15 H 4.117445 2.618834 3.295394 4.693100 0.000000
16 H 4.594318 6.523013 5.338770 6.659540 6.611196
17 H 4.519760 6.231490 5.453417 5.720004 5.779317
18 H 4.508921 5.783929 4.613362 6.516803 5.319099
19 H 2.968307 3.640195 3.113999 4.487569 2.973201
16 17 18 19
16 H 0.000000
17 H 1.819015 0.000000
18 H 1.819657 1.819506 0.000000
19 H 3.672320 2.873727 2.527297 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.066343 1.372344 -0.175114
2 6 0 0.221686 0.323673 0.550057
3 6 0 1.149665 -0.774262 1.080330
4 8 0 2.072958 1.219974 -0.872640
5 8 0 0.622384 2.638237 0.019394
6 16 0 1.628921 -1.988570 -0.111826
7 6 0 -2.153654 -0.102007 0.028783
8 6 0 -3.134541 -0.743919 -0.919251
9 8 0 -2.522344 0.492707 1.058286
10 7 0 -0.809574 -0.158775 -0.328323
11 1 0 -0.265203 0.843494 1.438046
12 1 0 2.048180 -0.294894 1.536435
13 1 0 0.613556 -1.354200 1.873942
14 1 0 1.186167 3.264668 -0.466649
15 1 0 2.427260 -1.242878 -0.875186
16 1 0 -4.149661 -0.720078 -0.452454
17 1 0 -3.162638 -0.172217 -1.878795
18 1 0 -2.855912 -1.803444 -1.133396
19 1 0 -0.518435 -0.854234 -0.983613
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.8049D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000487282 -0.000313331 0.001060501
2 6 0.000592476 0.000082413 -0.000869966
3 6 0.000111465 -0.000710719 -0.000488465
4 8 -0.000575814 0.000679791 -0.000205862
5 8 0.001392250 -0.000274161 0.000445127
6 16 0.000460175 -0.000177203 0.000212971
7 6 0.000008523 0.000822535 -0.000009656
8 6 -0.000198472 0.000232123 -0.000025718
9 8 0.000117860 0.000270627 0.000079790
10 7 -0.001139600 -0.000596784 0.000074442
11 1 0.000105703 -0.000111775 -0.000456827
12 1 -0.000088421 -0.000069084 0.000508266
13 1 -0.000192535 -0.000063220 0.000212026
14 1 -0.000223858 0.000187405 0.000003564
15 1 -0.000442349 0.000060463 -0.000074820
16 1 0.000040415 -0.000013104 -0.000032815
17 1 -0.000012003 -0.000048933 -0.000032376
18 1 -0.000024284 -0.000012077 0.000036502
19 1 0.000555751 0.000055036 -0.000436683
-------------------------------------------------------------------
Berny optimization.
DE= -1.49D-04 DEPred=-1.28D-04 R= 1.17D+00
ITU= 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1
ITU= 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00013 0.00190 0.00272 0.00397 0.00618
Eigenvalues --- 0.00701 0.01790 0.02385 0.03312 0.03800
Eigenvalues --- 0.04680 0.05424 0.05615 0.05900 0.07138
Eigenvalues --- 0.07250 0.07538 0.11851 0.13463 0.15031
Eigenvalues --- 0.15972 0.16007 0.16041 0.16896 0.17207
Eigenvalues --- 0.19038 0.19617 0.20584 0.22938 0.23689
Eigenvalues --- 0.24472 0.25314 0.25893 0.26058 0.26901
Eigenvalues --- 0.32186 0.32210 0.32289 0.32292 0.32409
Eigenvalues --- 0.33373 0.34394 0.40215 0.44110 0.46357
Eigenvalues --- 0.52032 0.55596 0.64870 0.85053 1.02354
R1 2.89013 0.00007 0.00033 -0.00063 -0.00029 2.88983
R2 2.33213 -0.00073 -0.00060 -0.00224 -0.00284 2.32930
R3 2.56155 0.00091 -0.00017 0.00156 0.00138 2.56293
R4 2.89554 0.00085 -0.00009 -0.00222 -0.00231 2.89323
R5 2.71740 0.00072 0.00243 0.00384 0.00627 2.72367
R6 2.15114 -0.00043 -0.00020 -0.00130 -0.00151 2.14963
R7 3.34084 -0.00005 0.00050 -0.00094 -0.00044 3.34040
R8 2.10868 0.00040 -0.00008 0.00078 0.00071 2.10939
R9 2.11578 0.00020 0.00006 0.00095 0.00101 2.11679
R10 1.83849 -0.00028 -0.00037 -0.00069 -0.00105 1.83743
R11 2.51846 -0.00041 0.00063 0.00198 0.00261 2.52107
R12 2.84901 0.00014 -0.00061 0.00080 0.00019 2.84920
R13 2.35231 0.00020 -0.00067 -0.00029 -0.00096 2.35135
R14 2.63025 0.00122 0.00304 0.00909 0.01212 2.64237
R15 2.11188 -0.00003 -0.00008 0.00013 0.00006 2.11194
R16 2.11139 0.00000 0.00010 0.00027 0.00037 2.11176
R17 2.10947 0.00000 0.00004 -0.00042 -0.00038 2.10908
R18 1.88768 0.00022 0.00147 0.00353 0.00500 1.89268
A1 2.25727 -0.00137 0.00211 0.01562 0.01771 2.27499
A2 1.97297 0.00171 -0.00217 -0.02079 -0.02298 1.95000
A3 2.05279 -0.00034 0.00022 0.00502 0.00522 2.05801
A4 1.89752 -0.00104 0.00019 0.00021 0.00039 1.89790
A5 1.91398 0.00089 -0.00400 -0.01668 -0.02066 1.89332
A6 1.86815 0.00004 0.00359 0.00933 0.01287 1.88102
A7 1.98813 0.00039 0.00078 0.00731 0.00804 1.99617
A8 1.89261 0.00017 -0.00065 0.00462 0.00393 1.89654
A9 1.89966 -0.00047 0.00035 -0.00427 -0.00389 1.89577
A10 2.00753 0.00042 0.00075 0.00334 0.00409 2.01162
A11 1.89789 -0.00010 0.00051 -0.00082 -0.00031 1.89758
A12 1.90336 -0.00002 0.00017 0.00017 0.00033 1.90369
A13 1.93095 -0.00006 -0.00030 -0.00268 -0.00298 1.92797
A14 1.82555 -0.00013 -0.00151 0.00248 0.00097 1.82652
A15 1.89479 -0.00015 0.00030 -0.00268 -0.00238 1.89241
A16 1.91754 0.00013 -0.00028 0.00288 0.00260 1.92014
A17 1.73586 0.00044 -0.00085 0.00083 -0.00001 1.73585
A18 2.13032 -0.00022 0.00026 -0.00245 -0.00220 2.12813
A19 2.03709 0.00011 -0.00046 -0.00036 -0.00082 2.03627
A20 2.11495 0.00011 0.00015 0.00260 0.00274 2.11769
A21 1.89572 0.00006 0.00062 0.00012 0.00073 1.89645
A22 1.91616 0.00002 -0.00043 -0.00510 -0.00553 1.91063
A23 1.94160 -0.00008 0.00003 0.00532 0.00535 1.94695
A24 1.90177 -0.00001 0.00010 -0.00061 -0.00051 1.90125
A25 1.90403 0.00001 -0.00020 0.00049 0.00028 1.90431
A26 1.90413 0.00000 -0.00012 -0.00029 -0.00040 1.90373
A27 2.12014 -0.00013 -0.00001 0.00126 0.00124 2.12138
A28 2.01006 0.00020 0.00230 -0.00173 0.00056 2.01062
A29 2.06934 0.00004 -0.00160 -0.00366 -0.00527 2.06407
D1 0.63385 0.00043 0.04893 0.58378 0.63272 1.26657
D2 -1.55022 0.00005 0.05050 0.58558 0.63601 -0.91420
D3 2.67491 0.00011 0.05017 0.59432 0.64455 -2.96372
D4 -2.48863 0.00035 0.04216 0.59327 0.63544 -1.85320
D5 1.61048 -0.00003 0.04373 0.59507 0.63873 2.24921
D6 -0.44757 0.00003 0.04340 0.60381 0.64727 0.19970
D7 -3.13318 0.00005 0.00672 0.00386 0.01059 -3.12260
D8 0.02509 -0.00001 0.00076 0.01197 0.01273 0.03782
D9 -1.41373 -0.00033 -0.00024 0.00969 0.00945 -1.40428
D10 0.76245 -0.00017 0.00032 0.00793 0.00826 0.77071
D11 2.82577 -0.00042 0.00108 0.00433 0.00541 2.83118
D12 0.72617 0.00031 -0.00474 -0.00667 -0.01143 0.71474
D13 2.90235 0.00047 -0.00417 -0.00843 -0.01262 2.88973
D14 -1.31751 0.00022 -0.00342 -0.01203 -0.01548 -1.33299
D15 2.84409 0.00009 -0.00425 -0.00397 -0.00820 2.83590
D16 -1.26291 0.00025 -0.00368 -0.00572 -0.00939 -1.27230
D17 0.80041 0.00000 -0.00292 -0.00933 -0.01224 0.78817
D18 -2.16754 -0.00005 -0.01521 0.03693 0.02167 -2.14586
D19 1.40848 -0.00033 -0.01652 0.04802 0.03146 1.43994
D20 1.98480 0.00036 -0.01300 0.04400 0.03099 2.01579
D21 -0.72237 0.00008 -0.01431 0.05509 0.04078 -0.68159
D22 -0.12920 0.00023 -0.01294 0.03631 0.02341 -0.10580
D23 -2.83637 -0.00005 -0.01425 0.04739 0.03320 -2.80318
D24 1.22154 0.00006 -0.00957 -0.10267 -0.11224 1.10929
D25 -0.93723 -0.00008 -0.01059 -0.10194 -0.11253 -1.04976
D26 -2.97433 0.00020 -0.00997 -0.09887 -0.10884 -3.08317
D27 -0.15008 0.00002 -0.00132 -0.07042 -0.07173 -0.22181
D28 1.92778 0.00006 -0.00108 -0.07407 -0.07514 1.85265
D29 -2.24598 0.00002 -0.00150 -0.07436 -0.07586 -2.32184
D30 3.03463 0.00003 -0.00018 -0.06491 -0.06509 2.96954
D31 -1.17069 0.00007 0.00006 -0.06856 -0.06850 -1.23919
D32 0.93873 0.00003 -0.00035 -0.06886 -0.06922 0.86951
D33 -3.05277 0.00006 -0.00811 0.01354 0.00542 -3.04735
D34 -0.35980 0.00038 -0.00581 0.00261 -0.00320 -0.36300
D35 0.13153 0.00007 -0.00698 0.01913 0.01215 0.14368
D36 2.82450 0.00040 -0.00468 0.00820 0.00353 2.82803
RMS Force 0.000416 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.269488 -0.906003 0.799336
2 6 0 -4.686606 -0.331911 0.772015
3 6 0 -5.682941 -1.469576 1.010947
4 8 0 -2.677771 -1.610126 -0.021279
5 8 0 -2.615471 -0.574626 1.940323
6 16 0 -6.048410 -2.462003 -0.405443
7 6 0 -5.238073 1.717944 -0.506782
8 6 0 -5.524046 2.308482 -1.864257
9 8 0 -5.271543 2.404947 0.530108
10 7 0 -4.871652 0.368929 -0.473753
11 1 0 -4.775255 0.414869 1.625503
12 1 0 -5.306165 -2.106197 1.846855
13 1 0 -6.669562 -1.034432 1.314238
14 1 0 -1.713329 -0.936978 1.924045
15 1 0 -4.839370 -2.980216 -0.627876
16 1 0 -5.972737 3.322621 -1.725684
17 1 0 -4.568776 2.409562 -2.435256
18 1 0 -6.231899 1.672324 -2.447251
19 1 0 -5.115104 -0.207910 -1.255489
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529232 0.000000
3 C 2.487398 1.531030 0.000000
4 O 1.232610 2.509695 3.180612 0.000000
5 O 1.356246 2.390284 3.327770 2.219014 0.000000
6 S 3.405148 2.788944 1.767665 3.497783 4.566168
7 C 3.530774 2.478173 3.558327 4.226927 4.257023
8 C 4.744541 3.823992 4.750344 5.182021 5.589898
9 O 3.878543 2.809104 3.925861 4.811704 4.233354
10 N 2.411044 1.441304 2.498524 2.989064 3.436338
11 H 2.166700 1.137533 2.180070 3.348423 2.396431
12 H 2.585694 2.165000 1.116239 3.262586 3.097464
13 H 3.441238 2.172477 1.120159 4.248462 4.127840
14 H 1.920303 3.245559 4.107947 2.273227 0.972328
15 H 2.967123 2.999425 2.383146 2.630136 4.162720
16 H 5.618233 4.609582 5.526146 6.172017 6.316596
17 H 4.810790 4.220918 5.307107 5.055797 5.645040
18 H 5.095485 4.094943 4.704468 5.412175 6.113767
19 H 2.848848 2.075996 2.655367 3.070843 4.073802
6 7 8 9 10
6 S 0.000000
7 C 4.258976 0.000000
8 C 5.016037 1.507732 0.000000
9 O 5.016571 1.244280 2.409574 0.000000
10 N 3.066529 1.398284 2.474063 2.304999 0.000000
11 H 3.744604 2.541426 4.040407 2.325211 2.101971
12 H 2.397993 4.490913 5.771414 4.699516 3.420566
13 H 2.319719 3.597339 4.752906 3.794555 2.898071
14 H 5.152198 5.037990 6.277405 5.076653 4.174905
15 H 1.334091 4.716603 5.474281 5.525187 3.352845
16 H 5.933856 2.144865 1.117589 2.534245 3.391757
17 H 5.481023 2.155297 1.117496 3.047505 2.846649
18 H 4.614684 2.180640 1.116080 3.213049 2.728333
19 H 2.583520 2.069927 2.621080 3.168573 1.001560
11 12 13 14 15
11 H 0.000000
12 H 2.585853 0.000000
13 H 2.405360 1.814170 0.000000
14 H 3.360358 3.779087 4.994558 0.000000
15 H 4.075344 2.665726 3.302649 4.523190 0.000000
16 H 4.595590 6.532949 5.358228 7.043243 6.497343
17 H 4.528929 6.266761 5.507550 6.193255 5.691183
18 H 4.504479 5.794269 4.654769 6.806920 5.186077
19 H 2.967064 3.642051 3.114960 4.713072 2.855803
16 17 18 19
16 H 0.000000
17 H 1.818866 0.000000
18 H 1.819698 1.819242 0.000000
19 H 3.663505 2.922582 2.490544 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.109548 1.286442 0.297946
2 6 0 -0.238425 0.335425 -0.523797
3 6 0 -1.125314 -0.773810 -1.095704
4 8 0 -1.642059 1.130790 1.398642
5 8 0 -1.313539 2.462812 -0.345438
6 16 0 -1.512302 -2.083865 0.026187
7 6 0 2.176638 0.043252 -0.051091
8 6 0 3.210007 -0.600367 0.838380
9 8 0 2.494514 0.744326 -1.028682
10 7 0 0.837959 -0.134885 0.311405
11 1 0 0.204543 0.928888 -1.387256
12 1 0 -2.060280 -0.314209 -1.496445
13 1 0 -0.586441 -1.274261 -1.940643
14 1 0 -1.854756 3.053821 0.205212
15 1 0 -2.205240 -1.396248 0.935483
16 1 0 4.206384 -0.531218 0.336927
17 1 0 3.255494 -0.054124 1.812211
18 1 0 2.972511 -1.673412 1.032809
19 1 0 0.607423 -0.902282 0.912303
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3686D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002667988 -0.001560999 0.003456613
2 6 0.001896391 0.003691972 -0.008248706
3 6 0.000817463 -0.000883711 -0.000873967
4 8 -0.001134204 0.000247502 0.000311616
5 8 0.004232301 -0.000430596 0.001760146
6 16 0.001296699 -0.000141547 -0.000049179
7 6 0.001535705 -0.005841843 -0.000949297
8 6 -0.000071037 -0.000195468 0.000201811
9 8 0.000420341 -0.000354432 0.000990999
10 7 -0.007040561 0.004582536 0.000618129
11 1 0.000210020 -0.000789105 0.000360016
12 1 -0.000118738 0.000356441 0.000925130
13 1 -0.000045537 -0.000333328 0.000026580
14 1 -0.000133140 0.000093158 0.000136284
15 1 -0.001179757 0.000476426 0.000071474
16 1 0.000067273 -0.000065900 0.000035030
17 1 0.000016902 -0.000101064 -0.000076178
18 1 -0.000044850 -0.000021127 0.000045672
19 1 0.001942717 0.001271086 0.001257829
-------------------------------------------------------------------
Berny optimization.
DE= 2.21D-04 DEPred=-2.46D-04 R=-8.96D-01
Trust test=-8.96D-01 RLast= 1.59D+00 DXMaxT set to 9.38D-02
ITU= -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1
ITU= 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
R1 2.88983 0.00100 0.00017 0.00000 0.00017 2.89000
R2 2.32930 -0.00089 0.00159 0.00000 0.00159 2.33089
R3 2.56293 0.00349 -0.00078 0.00000 -0.00078 2.56216
R4 2.89323 -0.00009 0.00130 0.00000 0.00130 2.89452
R5 2.72367 -0.00178 -0.00352 0.00000 -0.00352 2.72015
R6 2.14963 -0.00026 0.00085 0.00000 0.00085 2.15047
R7 3.34040 -0.00023 0.00025 0.00000 0.00025 3.34065
R8 2.10939 0.00045 -0.00040 0.00000 -0.00040 2.10899
R9 2.11679 -0.00008 -0.00057 0.00000 -0.00057 2.11623
R10 1.83743 -0.00016 0.00059 0.00000 0.00059 1.83803
R11 2.52107 -0.00127 -0.00146 0.00000 -0.00146 2.51960
R12 2.84920 -0.00033 -0.00010 0.00000 -0.00010 2.84910
R13 2.35135 0.00062 0.00054 0.00000 0.00054 2.35189
R14 2.64237 -0.00686 -0.00681 0.00000 -0.00681 2.63556
R15 2.11194 -0.00008 -0.00003 0.00000 -0.00003 2.11190
R16 2.11176 0.00004 -0.00021 0.00000 -0.00021 2.11155
R17 2.10908 0.00002 0.00021 0.00000 0.00021 2.10930
R18 1.89268 -0.00219 -0.00281 0.00000 -0.00281 1.88987
A1 2.27499 -0.00351 -0.00995 0.00000 -0.00995 2.26504
A2 1.95000 0.00531 0.01291 0.00000 0.01291 1.96290
A3 2.05801 -0.00180 -0.00293 0.00000 -0.00293 2.05508
A4 1.89790 -0.00364 -0.00022 0.00000 -0.00022 1.89769
A5 1.89332 0.00479 0.01160 0.00000 0.01160 1.90492
A6 1.88102 -0.00034 -0.00723 0.00000 -0.00722 1.87380
A7 1.99617 -0.00110 -0.00452 0.00000 -0.00450 1.99166
A8 1.89654 0.00104 -0.00221 0.00000 -0.00220 1.89434
A9 1.89577 -0.00073 0.00219 0.00000 0.00218 1.89795
A10 2.01162 -0.00043 -0.00230 0.00000 -0.00230 2.00932
A11 1.89758 -0.00023 0.00017 0.00000 0.00017 1.89776
A12 1.90369 0.00043 -0.00019 0.00000 -0.00018 1.90350
A13 1.92797 0.00064 0.00167 0.00000 0.00167 1.92965
A14 1.82652 -0.00010 -0.00054 0.00000 -0.00054 1.82598
A15 1.89241 -0.00032 0.00134 0.00000 0.00134 1.89374
A16 1.92014 0.00025 -0.00146 0.00000 -0.00146 1.91868
A17 1.73585 0.00033 0.00001 0.00000 0.00001 1.73586
A18 2.12813 0.00097 0.00123 0.00000 0.00124 2.12936
A19 2.03627 0.00026 0.00046 0.00000 0.00046 2.03673
A20 2.11769 -0.00123 -0.00154 0.00000 -0.00154 2.11616
A21 1.89645 -0.00005 -0.00041 0.00000 -0.00041 1.89604
A22 1.91063 0.00005 0.00310 0.00000 0.00310 1.91374
A23 1.94695 -0.00009 -0.00301 0.00000 -0.00301 1.94394
A24 1.90125 0.00005 0.00029 0.00000 0.00029 1.90154
A25 1.90431 0.00005 -0.00016 0.00000 -0.00016 1.90416
A26 1.90373 -0.00001 0.00023 0.00000 0.00022 1.90395
A27 2.12138 -0.00124 -0.00069 0.00000 -0.00069 2.12069
A28 2.01062 0.00064 -0.00031 0.00000 -0.00031 2.01031
A29 2.06407 0.00072 0.00296 0.00000 0.00296 2.06704
D1 1.26657 -0.00009 -0.35537 0.00000 -0.35538 0.91119
D2 -0.91420 0.00052 -0.35723 0.00000 -0.35721 -1.27141
D3 -2.96372 -0.00100 -0.36202 0.00000 -0.36203 2.95743
D4 -1.85320 -0.00014 -0.35690 0.00000 -0.35690 -2.21010
D5 2.24921 0.00047 -0.35875 0.00000 -0.35874 1.89048
D6 0.19970 -0.00105 -0.36355 0.00000 -0.36356 -0.16387
D7 -3.12260 -0.00002 -0.00595 0.00000 -0.00595 -3.12854
D8 0.03782 -0.00002 -0.00715 0.00000 -0.00715 0.03067
D9 -1.40428 -0.00156 -0.00531 0.00000 -0.00531 -1.40959
D10 0.77071 -0.00121 -0.00464 0.00000 -0.00464 0.76607
D11 2.83118 -0.00147 -0.00304 0.00000 -0.00304 2.82814
D12 0.71474 0.00118 0.00642 0.00000 0.00643 0.72116
D13 2.88973 0.00153 0.00709 0.00000 0.00710 2.89682
D14 -1.33299 0.00127 0.00869 0.00000 0.00870 -1.32429
D15 2.83590 0.00027 0.00460 0.00000 0.00460 2.84050
D16 -1.27230 0.00063 0.00527 0.00000 0.00527 -1.26703
D17 0.78817 0.00036 0.00687 0.00000 0.00687 0.79504
D18 -2.14586 -0.00120 -0.01217 0.00000 -0.01216 -2.15802
D19 1.43994 -0.00168 -0.01767 0.00000 -0.01766 1.42228
D20 2.01579 0.00069 -0.01741 0.00000 -0.01741 1.99838
D21 -0.68159 0.00021 -0.02291 0.00000 -0.02291 -0.70450
D22 -0.10580 0.00063 -0.01315 0.00000 -0.01316 -0.11895
D23 -2.80318 0.00014 -0.01864 0.00000 -0.01866 -2.82183
D24 1.10929 -0.00016 0.06304 0.00000 0.06304 1.17234
D25 -1.04976 -0.00006 0.06320 0.00000 0.06320 -0.98655
D26 -3.08317 0.00006 0.06113 0.00000 0.06113 -3.02204
D27 -0.22181 0.00001 0.04029 0.00000 0.04029 -0.18153
D28 1.85265 0.00007 0.04220 0.00000 0.04220 1.89485
D29 -2.32184 0.00003 0.04261 0.00000 0.04261 -2.27923
D30 2.96954 0.00006 0.03656 0.00000 0.03656 3.00610
D31 -1.23919 0.00012 0.03847 0.00000 0.03847 -1.20072
D32 0.86951 0.00009 0.03888 0.00000 0.03888 0.90839
D33 -3.04735 0.00004 -0.00304 0.00000 -0.00304 -3.05039
D34 -0.36300 0.00049 0.00180 0.00000 0.00180 -0.36120
D35 0.14368 0.00002 -0.00682 0.00000 -0.00682 0.13686
D36 2.82803 0.00048 -0.00198 0.00000 -0.00198 2.82604
RMS Force 0.001476 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.294516 -0.943071 0.842588
2 6 0 -4.706110 -0.358135 0.778784
3 6 0 -5.717507 -1.491547 0.975277
4 8 0 -2.803718 -1.889586 0.222397
5 8 0 -2.509710 -0.305242 1.745662
6 16 0 -6.050625 -2.458651 -0.466544
7 6 0 -5.239022 1.705317 -0.475633
8 6 0 -5.489593 2.320248 -1.829207
9 8 0 -5.312681 2.369400 0.574371
10 7 0 -4.863087 0.362382 -0.457421
11 1 0 -4.809936 0.373489 1.644202
12 1 0 -5.368293 -2.142536 1.811807
13 1 0 -6.708658 -1.052633 1.256453
14 1 0 -1.619858 -0.697914 1.747503
15 1 0 -4.862868 -3.045759 -0.615774
16 1 0 -5.915395 3.343189 -1.683430
17 1 0 -4.525546 2.404703 -2.387806
18 1 0 -6.205924 1.708350 -2.427820
19 1 0 -5.075151 -0.202305 -1.255109
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529320 0.000000
3 C 2.487834 1.531716 0.000000
4 O 1.233454 2.504796 3.035692 0.000000
5 O 1.355835 2.400380 3.505820 2.217413 0.000000
6 S 3.406897 2.787603 1.767796 3.367622 4.697776
7 C 3.540165 2.472932 3.543166 4.397872 4.052856
8 C 4.754588 3.819581 4.737811 5.398676 5.343462
9 O 3.888110 2.801636 3.902759 4.955577 4.047503
10 N 2.419637 1.439441 2.493934 3.126421 3.292062
11 H 2.161577 1.137982 2.179337 3.341848 2.400418
12 H 2.584309 2.165573 1.116029 3.027746 3.398752
13 H 3.440880 2.172715 1.119859 4.125326 4.292910
14 H 1.919232 3.252509 4.244634 2.268822 0.972641
15 H 3.001307 3.031944 2.382735 2.505866 4.315572
16 H 5.623326 4.607024 5.521100 6.379392 6.055444
17 H 4.812325 4.206325 5.283167 5.312134 5.337879
18 H 5.118779 4.099038 4.696696 5.616386 5.927436
19 H 2.849514 2.072968 2.655068 3.192076 3.949267
6 7 8 9 10
6 S 0.000000
7 C 4.242336 0.000000
8 C 5.000948 1.507677 0.000000
9 O 4.993811 1.244565 2.410581 0.000000
10 N 3.060810 1.394680 2.471345 2.301054 0.000000
11 H 3.743738 2.539996 4.039353 2.319688 2.102324
12 H 2.399247 4.478288 5.760915 4.678879 3.417490
13 H 2.319184 3.572988 4.731146 3.758231 2.888903
14 H 5.256795 4.880184 6.072644 4.941821 4.062567
15 H 1.333316 4.768004 5.537079 5.562619 3.411818
16 H 5.929624 2.144499 1.117572 2.531638 3.390525
17 H 5.446955 2.157450 1.117386 3.065178 2.830441
18 H 4.608103 2.178518 1.116193 3.201253 2.738122
19 H 2.581566 2.067234 2.620042 3.164978 1.000075
11 12 13 14 15
11 H 0.000000
12 H 2.582680 0.000000
13 H 2.406100 1.814630 0.000000
14 H 3.366775 4.017689 5.124727 0.000000
15 H 4.098970 2.639017 3.299201 4.649147 0.000000
16 H 4.595028 6.527570 5.347469 6.823009 6.562497
17 H 4.523692 6.246947 5.477205 5.930433 5.741204
18 H 4.506883 5.788383 4.631375 6.652475 5.262021
19 H 2.967808 3.640934 3.114378 4.604385 2.922165
16 17 18 19
16 H 0.000000
17 H 1.818951 0.000000
18 H 1.819677 1.819390 0.000000
19 H 3.668786 2.895092 2.510876 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.084460 1.335944 -0.235101
2 6 0 0.225972 0.332539 0.536258
3 6 0 1.136238 -0.763382 1.098867
4 8 0 1.907727 1.143888 -1.133296
5 8 0 0.891210 2.611508 0.181887
6 16 0 1.586375 -2.028726 -0.050648
7 6 0 -2.163880 -0.047045 0.026434
8 6 0 -3.160344 -0.701210 -0.896721
9 8 0 -2.519128 0.602148 1.027078
10 7 0 -0.818677 -0.155551 -0.325406
11 1 0 -0.248997 0.890637 1.406852
12 1 0 2.046932 -0.285477 1.532184
13 1 0 0.595214 -1.304024 1.916843
14 1 0 1.444502 3.218211 -0.339468
15 1 0 2.343035 -1.310982 -0.881335
16 1 0 -4.170543 -0.657109 -0.420780
17 1 0 -3.192148 -0.148789 -1.867479
18 1 0 -2.894895 -1.767627 -1.092118
19 1 0 -0.547502 -0.887786 -0.950262
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3192D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001373437 -0.000727328 0.002210076
2 6 0.000906555 0.001707013 -0.003537594
3 6 0.000603728 -0.000888873 -0.000671756
4 8 -0.000852905 0.000619782 -0.000258614
5 8 0.002459906 -0.000370985 0.000634214
6 16 0.000557861 -0.000157206 0.000213537
7 6 0.000630744 -0.001988176 -0.000288606
8 6 -0.000127269 0.000030883 0.000062390
9 8 0.000237636 -0.000019438 0.000351501
10 7 -0.003025033 0.001320470 0.000308755
11 1 -0.000032722 -0.000269019 -0.000087016
12 1 -0.000211637 0.000121942 0.000662139
13 1 -0.000111492 -0.000174650 0.000143711
14 1 -0.000157920 0.000204771 0.000082271
15 1 -0.000562038 0.000243717 -0.000123578
16 1 0.000049720 -0.000035469 -0.000001602
17 1 -0.000006993 -0.000070178 -0.000055041
18 1 -0.000036340 -0.000017729 0.000039239
19 1 0.001051637 0.000470473 0.000315974
-------------------------------------------------------------------
Berny optimization.
ITU= 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1 1
ITU= 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00029 0.00221 0.00288 0.00500 0.00641
Eigenvalues --- 0.00887 0.01735 0.02361 0.03127 0.03804
Eigenvalues --- 0.04695 0.05407 0.05600 0.05876 0.07242
Eigenvalues --- 0.07244 0.07543 0.11862 0.13453 0.15143
Eigenvalues --- 0.15970 0.16008 0.16042 0.16869 0.17175
Eigenvalues --- 0.18958 0.19745 0.20586 0.23028 0.23534
Eigenvalues --- 0.24480 0.25365 0.25884 0.26059 0.27027
Eigenvalues --- 0.32152 0.32216 0.32289 0.32292 0.32393
Eigenvalues --- 0.33345 0.34430 0.41124 0.44308 0.46389
Eigenvalues --- 0.52072 0.56814 0.65230 0.99350 1.09014
R1 2.89000 0.00029 0.00000 -0.00087 -0.00088 2.88912
R2 2.33089 -0.00068 -0.00004 -0.00072 -0.00076 2.33013
R3 2.56216 0.00173 0.00002 0.00122 0.00124 2.56340
R4 2.89452 0.00048 -0.00003 0.00317 0.00314 2.89766
R5 2.72015 -0.00065 0.00009 -0.00188 -0.00179 2.71836
R6 2.15047 -0.00024 -0.00002 -0.00062 -0.00064 2.14983
R7 3.34065 -0.00012 -0.00001 -0.00108 -0.00109 3.33956
R8 2.10899 0.00036 0.00001 0.00185 0.00186 2.11084
R9 2.11623 0.00007 0.00001 0.00022 0.00023 2.11646
R10 1.83803 -0.00023 -0.00001 -0.00082 -0.00083 1.83719
R11 2.51960 -0.00059 0.00004 -0.00316 -0.00312 2.51648
R12 2.84910 -0.00006 0.00000 -0.00047 -0.00046 2.84863
R13 2.35189 0.00027 -0.00001 0.00025 0.00024 2.35212
R14 2.63556 -0.00223 0.00017 -0.00183 -0.00166 2.63390
R15 2.11190 -0.00005 0.00000 -0.00021 -0.00021 2.11169
R16 2.11155 0.00002 0.00001 0.00008 0.00009 2.11164
R17 2.10930 0.00001 -0.00001 -0.00004 -0.00004 2.10926
R18 1.88987 -0.00074 0.00007 -0.00093 -0.00086 1.88901
A1 2.26504 -0.00256 0.00025 -0.00705 -0.00681 2.25823
A2 1.96290 0.00330 -0.00032 0.00895 0.00862 1.97153
A3 2.05508 -0.00074 0.00007 -0.00177 -0.00171 2.05337
A4 1.89769 -0.00197 0.00001 -0.00822 -0.00822 1.88947
A5 1.90492 0.00199 -0.00029 0.00781 0.00752 1.91244
A6 1.87380 0.00010 0.00018 0.00213 0.00229 1.87609
A7 1.99166 -0.00007 0.00011 0.00004 0.00017 1.99183
A8 1.89434 0.00040 0.00005 -0.00105 -0.00100 1.89335
A9 1.89795 -0.00044 -0.00005 -0.00059 -0.00065 1.89730
A10 2.00932 0.00011 0.00006 0.00205 0.00210 2.01142
A11 1.89776 -0.00011 0.00000 0.00065 0.00063 1.89839
A12 1.90350 0.00017 0.00000 -0.00167 -0.00166 1.90184
A13 1.92965 0.00023 -0.00004 0.00454 0.00449 1.93414
A14 1.82598 -0.00016 0.00001 -0.00151 -0.00149 1.82449
A15 1.89374 -0.00025 -0.00003 -0.00472 -0.00476 1.88899
A16 1.91868 0.00027 0.00004 -0.00087 -0.00083 1.91785
A17 1.73586 0.00044 0.00000 0.00267 0.00267 1.73853
A18 2.12936 0.00027 -0.00003 -0.00001 -0.00004 2.12932
A19 2.03673 0.00010 -0.00001 0.00071 0.00070 2.03743
A20 2.11616 -0.00037 0.00004 -0.00062 -0.00059 2.11557
A21 1.89604 0.00001 0.00001 0.00034 0.00035 1.89640
A22 1.91374 0.00004 -0.00008 -0.00083 -0.00091 1.91283
A23 1.94394 -0.00008 0.00007 0.00046 0.00054 1.94448
A24 1.90154 0.00002 -0.00001 0.00024 0.00024 1.90178
A25 1.90416 0.00002 0.00000 0.00004 0.00005 1.90421
A26 1.90395 -0.00001 -0.00001 -0.00026 -0.00026 1.90368
A27 2.12069 -0.00051 0.00002 0.00355 0.00318 2.12386
A28 2.01031 0.00027 0.00001 0.00825 0.00786 2.01817
A29 2.06704 0.00033 -0.00007 0.00808 0.00760 2.07464
D1 0.91119 0.00032 0.00879 0.09253 0.10132 1.01251
D2 -1.27141 0.00041 0.00884 0.09279 0.10164 -1.16978
D3 2.95743 -0.00019 0.00895 0.08812 0.09706 3.05449
D4 -2.21010 0.00010 0.00883 0.08446 0.09328 -2.11682
D5 1.89048 0.00019 0.00887 0.08471 0.09361 1.98408
D6 -0.16387 -0.00041 0.00899 0.08004 0.08903 -0.07483
D7 -3.12854 0.00011 0.00015 0.00368 0.00384 -3.12470
D8 0.03067 -0.00006 0.00018 -0.00325 -0.00308 0.02759
D9 -1.40959 -0.00066 0.00013 0.00022 0.00035 -1.40924
D10 0.76607 -0.00036 0.00011 0.00827 0.00839 0.77446
D11 2.82814 -0.00063 0.00008 0.00202 0.00210 2.83024
D12 0.72116 0.00040 -0.00016 0.00423 0.00407 0.72523
D13 2.89682 0.00069 -0.00018 0.01228 0.01211 2.90893
D14 -1.32429 0.00042 -0.00021 0.00603 0.00582 -1.31847
D15 2.84050 0.00007 -0.00011 0.00274 0.00262 2.84311
D16 -1.26703 0.00037 -0.00013 0.01079 0.01066 -1.25637
D17 0.79504 0.00010 -0.00017 0.00454 0.00436 0.79940
D18 -2.15802 -0.00061 0.00030 0.01567 0.01600 -2.14202
D19 1.42228 -0.00093 0.00044 -0.03473 -0.03432 1.38796
D20 1.99838 0.00051 0.00043 0.02048 0.02094 2.01932
D21 -0.70450 0.00019 0.00057 -0.02993 -0.02939 -0.73388
D22 -0.11895 0.00037 0.00032 0.02223 0.02258 -0.09637
D23 -2.82183 0.00005 0.00046 -0.02817 -0.02774 -2.84957
D24 1.17234 -0.00008 -0.00156 -0.01111 -0.01266 1.15968
D25 -0.98655 -0.00020 -0.00156 -0.01723 -0.01880 -1.00536
D26 -3.02204 0.00007 -0.00151 -0.01305 -0.01456 -3.03660
D27 -0.18153 0.00002 -0.00100 -0.00802 -0.00902 -0.19054
D28 1.89485 0.00006 -0.00104 -0.00800 -0.00905 1.88580
D29 -2.27923 0.00003 -0.00105 -0.00858 -0.00964 -2.28887
D30 3.00610 0.00004 -0.00090 -0.00989 -0.01079 2.99530
D31 -1.20072 0.00009 -0.00095 -0.00987 -0.01083 -1.21154
D32 0.90839 0.00006 -0.00096 -0.01045 -0.01141 0.89697
D33 -3.05039 0.00009 0.00008 -0.00038 -0.00034 -3.05073
D34 -0.36120 0.00040 -0.00004 0.05159 0.05157 -0.30963
D35 0.13686 0.00010 0.00017 -0.00226 -0.00211 0.13474
D36 2.82604 0.00040 0.00005 0.04972 0.04979 2.87584
RMS Force 0.000714 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.292945 -0.933379 0.836233
2 6 0 -4.704024 -0.348191 0.774502
3 6 0 -5.706884 -1.489326 0.982648
4 8 0 -2.783387 -1.821348 0.149012
5 8 0 -2.530738 -0.375223 1.809666
6 16 0 -6.041821 -2.469009 -0.449523
7 6 0 -5.236674 1.713015 -0.484894
8 6 0 -5.503725 2.320340 -1.838477
9 8 0 -5.286686 2.385517 0.561285
10 7 0 -4.875508 0.367020 -0.461755
11 1 0 -4.808088 0.385311 1.637854
12 1 0 -5.353270 -2.128966 1.827356
13 1 0 -6.699842 -1.054482 1.264263
14 1 0 -1.641374 -0.767774 1.799164
15 1 0 -4.848772 -3.037211 -0.614183
16 1 0 -5.926177 3.344677 -1.693612
17 1 0 -4.546278 2.399763 -2.409128
18 1 0 -6.227999 1.706086 -2.424954
19 1 0 -5.064009 -0.197121 -1.265156
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.528855 0.000000
3 C 2.481454 1.533376 0.000000
4 O 1.233050 2.500055 3.058107 0.000000
5 O 1.356492 2.407377 3.465990 2.216502 0.000000
6 S 3.401124 2.790306 1.767222 3.375662 4.670714
7 C 3.539330 2.473532 3.553838 4.348812 4.116774
8 C 4.756922 3.819455 4.744848 5.338907 5.423436
9 O 3.881452 2.803233 3.920271 4.912656 4.095777
10 N 2.424936 1.438494 2.494696 3.088521 3.347869
11 H 2.162682 1.137643 2.179769 3.344459 2.407125
12 H 2.580056 2.168221 1.117010 3.084763 3.323043
13 H 3.435814 2.173017 1.119983 4.143728 4.259141
14 H 1.918945 3.256656 4.209003 2.266543 0.972202
15 H 2.991724 3.029889 2.383731 2.515274 4.281881
16 H 5.624570 4.606790 5.529742 6.321408 6.135114
17 H 4.817992 4.208519 5.289250 5.241149 5.437019
18 H 5.120220 4.096226 4.700422 5.561784 5.994464
19 H 2.845097 2.076684 2.671274 3.136753 3.987946
6 7 8 9 10
6 S 0.000000
7 C 4.258971 0.000000
8 C 5.015636 1.507431 0.000000
9 O 5.015814 1.244689 2.410439 0.000000
10 N 3.066512 1.393800 2.470927 2.300002 0.000000
11 H 3.745181 2.540186 4.038952 2.321397 2.100771
12 H 2.402895 4.485633 5.766913 4.689128 3.420267
13 H 2.317529 3.586007 4.737839 3.784809 2.885827
14 H 5.226349 4.929241 6.138945 4.976333 4.105988
15 H 1.331665 4.767791 5.534547 5.565921 3.407747
16 H 5.946434 2.144466 1.117461 2.532488 3.389368
17 H 5.457255 2.156605 1.117432 3.061333 2.834201
18 H 4.622597 2.178671 1.116170 3.203954 2.734315
19 H 2.604391 2.070565 2.619094 3.171040 0.999621
11 12 13 14 15
11 H 0.000000
12 H 2.579675 0.000000
13 H 2.406513 1.812414 0.000000
14 H 3.373974 3.953709 5.094744 0.000000
15 H 4.097192 2.653402 3.299430 4.611073 0.000000
16 H 4.594196 6.533468 5.357255 6.889940 6.561590
17 H 4.528203 6.253672 5.483014 6.015105 5.733586
18 H 4.501889 5.792660 4.631813 6.708226 5.261181
19 H 2.971900 3.657776 3.131929 4.629269 2.921679
16 17 18 19
16 H 0.000000
17 H 1.819051 0.000000
18 H 1.819599 1.819237 0.000000
19 H 3.670319 2.884531 2.514399 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.086586 1.322740 -0.251135
2 6 0 0.222369 0.333823 0.531534
3 6 0 1.136810 -0.757512 1.100769
4 8 0 1.834311 1.119766 -1.210364
5 8 0 0.997062 2.591723 0.219755
6 16 0 1.583560 -2.034975 -0.035705
7 6 0 -2.172557 -0.028463 0.030096
8 6 0 -3.175845 -0.694336 -0.876753
9 8 0 -2.520918 0.650304 1.013545
10 7 0 -0.828962 -0.162811 -0.315416
11 1 0 -0.245616 0.901114 1.399521
12 1 0 2.046625 -0.274698 1.533020
13 1 0 0.597831 -1.290588 1.925205
14 1 0 1.550178 3.183654 -0.317698
15 1 0 2.322476 -1.326449 -0.887365
16 1 0 -4.184260 -0.634840 -0.398968
17 1 0 -3.206737 -0.160207 -1.857776
18 1 0 -2.917709 -1.765875 -1.052843
19 1 0 -0.564832 -0.884688 -0.954455
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4980D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000819201 0.000641296 0.001293404
2 6 0.000354028 0.001058842 -0.002557939
3 6 0.000467906 -0.000277482 -0.000352765
4 8 -0.000077040 -0.000654799 -0.000592260
5 8 0.000923949 -0.000186753 0.000498768
6 16 0.000303515 0.000020126 0.000333050
7 6 0.000949453 -0.002490403 -0.000302922
8 6 -0.000044554 -0.000069182 -0.000167576
9 8 0.000041033 -0.000165038 0.000454899
10 7 -0.002438365 0.001377045 0.000536565
11 1 0.000045569 -0.000182403 0.000008829
12 1 -0.000099588 0.000349956 -0.000085775
13 1 -0.000222418 -0.000120901 0.000015095
14 1 0.000146793 -0.000006885 0.000112303
15 1 -0.000218368 0.000188126 -0.000061393
16 1 0.000041692 0.000014081 0.000029541
17 1 -0.000023208 -0.000018511 -0.000084926
18 1 -0.000081600 -0.000012863 0.000022950
19 1 0.000750404 0.000535749 0.000900152
-------------------------------------------------------------------
Berny optimization.
DE= -1.79D-04 DEPred=-1.24D-04 R= 1.44D+00
ITU= 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1 1
ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1
ITU= 0
Eigenvalues --- 0.00029 0.00215 0.00288 0.00451 0.00588
Eigenvalues --- 0.00661 0.01706 0.02373 0.03444 0.03822
Eigenvalues --- 0.04706 0.05416 0.05622 0.05850 0.07142
Eigenvalues --- 0.07247 0.07542 0.11864 0.13423 0.15417
Eigenvalues --- 0.15988 0.16007 0.16054 0.16890 0.17150
Eigenvalues --- 0.19124 0.19413 0.20561 0.21435 0.23385
Eigenvalues --- 0.24367 0.24919 0.25898 0.26092 0.26407
Eigenvalues --- 0.32196 0.32219 0.32292 0.32299 0.32467
Eigenvalues --- 0.33221 0.34476 0.39802 0.44185 0.46380
Eigenvalues --- 0.52227 0.55561 0.64009 0.98437 1.13122
R1 2.88912 0.00029 -0.00101 0.00187 0.00085 2.88997
R2 2.33013 0.00077 -0.00088 0.00155 0.00067 2.33080
R3 2.56340 0.00096 0.00143 0.00094 0.00237 2.56577
R4 2.89766 -0.00029 0.00361 -0.00171 0.00190 2.89956
R5 2.71836 -0.00151 -0.00206 -0.00362 -0.00568 2.71268
R6 2.14983 -0.00012 -0.00074 0.00063 -0.00011 2.14972
R7 3.33956 -0.00035 -0.00125 -0.00395 -0.00520 3.33436
R8 2.11084 -0.00030 0.00214 -0.00187 0.00027 2.11111
R9 2.11646 0.00015 0.00027 0.00148 0.00175 2.11821
R10 1.83719 0.00014 -0.00096 0.00063 -0.00033 1.83687
R11 2.51648 -0.00027 -0.00359 -0.00126 -0.00486 2.51162
R12 2.84863 0.00016 -0.00053 0.00168 0.00114 2.84977
R13 2.35212 0.00029 0.00027 0.00088 0.00115 2.35328
R14 2.63390 -0.00288 -0.00192 -0.00617 -0.00808 2.62582
R15 2.11169 0.00000 -0.00024 0.00021 -0.00003 2.11166
R16 2.11164 0.00002 0.00010 0.00004 0.00014 2.11178
R17 2.10926 0.00005 -0.00005 0.00003 -0.00002 2.10923
R18 1.88901 -0.00117 -0.00099 -0.00379 -0.00478 1.88423
A1 2.25823 -0.00126 -0.00784 0.00188 -0.00599 2.25223
A2 1.97153 0.00151 0.00993 -0.00202 0.00788 1.97940
A3 2.05337 -0.00025 -0.00197 -0.00008 -0.00208 2.05129
A4 1.88947 -0.00095 -0.00947 -0.00118 -0.01063 1.87884
A5 1.91244 0.00128 0.00866 0.00915 0.01779 1.93023
A6 1.87609 -0.00007 0.00264 -0.00486 -0.00231 1.87378
A7 1.99183 -0.00045 0.00019 -0.00582 -0.00556 1.98627
A8 1.89335 0.00032 -0.00115 0.00107 -0.00010 1.89324
A9 1.89730 -0.00012 -0.00075 0.00149 0.00069 1.89799
A10 2.01142 -0.00007 0.00241 0.00008 0.00248 2.01390
A11 1.89839 -0.00021 0.00072 -0.00421 -0.00351 1.89488
A12 1.90184 0.00031 -0.00191 0.00474 0.00283 1.90467
A13 1.93414 0.00019 0.00517 -0.00109 0.00407 1.93821
A14 1.82449 -0.00013 -0.00171 -0.00038 -0.00210 1.82239
A15 1.88899 -0.00007 -0.00548 0.00137 -0.00411 1.88488
A16 1.91785 0.00022 -0.00095 -0.00084 -0.00180 1.91605
A17 1.73853 0.00008 0.00307 -0.00255 0.00052 1.73905
A18 2.12932 0.00042 -0.00005 0.00053 0.00046 2.12978
A19 2.03743 0.00009 0.00081 0.00195 0.00274 2.04017
A20 2.11557 -0.00050 -0.00068 -0.00215 -0.00285 2.11272
A21 1.89640 -0.00006 0.00041 -0.00126 -0.00085 1.89554
A22 1.91283 0.00013 -0.00104 0.00060 -0.00044 1.91239
A23 1.94448 -0.00006 0.00062 0.00085 0.00146 1.94594
A24 1.90178 -0.00001 0.00027 -0.00041 -0.00014 1.90164
A25 1.90421 0.00002 0.00005 -0.00011 -0.00005 1.90416
A26 1.90368 -0.00002 -0.00030 0.00030 0.00000 1.90368
A27 2.12386 -0.00014 0.00366 0.00765 0.00894 2.13281
A28 2.01817 -0.00009 0.00905 0.00286 0.00947 2.02764
A29 2.07464 0.00028 0.00875 0.00833 0.01469 2.08933
D1 1.01251 -0.00010 0.11668 0.06732 0.18396 1.19647
D2 -1.16978 0.00026 0.11705 0.06938 0.18648 -0.98330
D3 3.05449 -0.00026 0.11178 0.06538 0.17716 -3.05153
D4 -2.11682 0.00007 0.10743 0.08961 0.19701 -1.91981
D5 1.98408 0.00043 0.10780 0.09168 0.19952 2.18361
D6 -0.07483 -0.00009 0.10254 0.08768 0.19021 0.11537
D7 -3.12470 -0.00011 0.00442 -0.01794 -0.01352 -3.13822
D8 0.02759 0.00005 -0.00355 0.00149 -0.00205 0.02554
D9 -1.40924 -0.00033 0.00040 0.01682 0.01722 -1.39202
D10 0.77446 -0.00030 0.00966 0.01198 0.02164 0.79610
D11 2.83024 -0.00034 0.00242 0.01391 0.01632 2.84656
D12 0.72523 0.00031 0.00469 0.02380 0.02850 0.75373
D13 2.90893 0.00033 0.01395 0.01896 0.03292 2.94185
D14 -1.31847 0.00030 0.00670 0.02089 0.02761 -1.29087
D15 2.84311 0.00009 0.00301 0.02263 0.02563 2.86874
D16 -1.25637 0.00012 0.01227 0.01779 0.03005 -1.22632
D17 0.79940 0.00008 0.00502 0.01972 0.02474 0.82414
D18 -2.14202 -0.00033 0.01843 0.03942 0.05787 -2.08415
D19 1.38796 -0.00054 -0.03953 -0.01494 -0.05454 1.33342
D20 2.01932 0.00026 0.02411 0.03817 0.06234 2.08166
D21 -0.73388 0.00006 -0.03384 -0.01619 -0.05007 -0.78396
D22 -0.09637 0.00024 0.02601 0.03959 0.06566 -0.03071
D23 -2.84957 0.00003 -0.03195 -0.01476 -0.04674 -2.89632
D24 1.15968 -0.00024 -0.01458 -0.03601 -0.05057 1.10910
D25 -1.00536 -0.00006 -0.02165 -0.02947 -0.05114 -1.05649
D26 -3.03660 0.00001 -0.01677 -0.03034 -0.04710 -3.08370
D27 -0.19054 0.00006 -0.01039 -0.00667 -0.01705 -0.20760
D28 1.88580 0.00008 -0.01042 -0.00757 -0.01799 1.86781
D29 -2.28887 0.00011 -0.01110 -0.00625 -0.01734 -2.30621
D30 2.99530 0.00000 -0.01243 -0.01484 -0.02727 2.96803
D31 -1.21154 0.00002 -0.01247 -0.01573 -0.02820 -1.23975
D32 0.89697 0.00005 -0.01315 -0.01441 -0.02756 0.86941
D33 -3.05073 0.00010 -0.00039 -0.00327 -0.00388 -3.05461
D34 -0.30963 0.00024 0.05939 0.05161 0.11120 -0.19843
D35 0.13474 0.00001 -0.00243 -0.01144 -0.01408 0.12066
D36 2.87584 0.00015 0.05734 0.04344 0.10100 2.97684
RMS Force 0.000530 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.288603 -0.909119 0.818723
2 6 0 -4.702800 -0.329555 0.764607
3 6 0 -5.687575 -1.483410 0.995181
4 8 0 -2.731386 -1.673471 0.027165
5 8 0 -2.590847 -0.527303 1.919100
6 16 0 -6.005853 -2.498991 -0.412172
7 6 0 -5.223144 1.728108 -0.505237
8 6 0 -5.533082 2.320785 -1.856844
9 8 0 -5.206503 2.418955 0.530730
10 7 0 -4.913267 0.374071 -0.468779
11 1 0 -4.801327 0.406164 1.626644
12 1 0 -5.324218 -2.094370 1.856996
13 1 0 -6.689889 -1.062004 1.267616
14 1 0 -1.702549 -0.921434 1.898493
15 1 0 -4.790120 -3.000602 -0.604186
16 1 0 -5.935449 3.352853 -1.709825
17 1 0 -4.596483 2.379328 -2.463617
18 1 0 -6.287204 1.709867 -2.408106
19 1 0 -5.067902 -0.190170 -1.276189
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529306 0.000000
3 C 2.473058 1.534382 0.000000
4 O 1.233405 2.497280 3.116445 0.000000
5 O 1.357747 2.415016 3.370088 2.216500 0.000000
6 S 3.380273 2.790916 1.764468 3.405383 4.580901
7 C 3.528497 2.473305 3.575025 4.250065 4.230044
8 C 4.756956 3.819119 4.757081 5.230016 5.570108
9 O 3.851929 2.804054 3.959242 4.809130 4.177279
10 N 2.437985 1.435488 2.488568 3.032984 3.450808
11 H 2.161260 1.137584 2.180521 3.341837 2.417253
12 H 2.574211 2.166575 1.117151 3.201283 3.151329
13 H 3.434185 2.176700 1.120909 4.193132 4.184792
14 H 1.918755 3.261522 4.124588 2.264053 0.972028
15 H 2.941687 3.002617 2.380183 2.529479 4.161848
16 H 5.618163 4.604602 5.546885 6.208630 6.277823
17 H 4.826820 4.215540 5.298539 5.109576 5.628436
18 H 5.124756 4.090927 4.705203 5.479175 6.114957
19 H 2.841030 2.077878 2.686184 3.059121 4.057011
6 7 8 9 10
6 S 0.000000
7 C 4.299961 0.000000
8 C 5.053794 1.508035 0.000000
9 O 5.070919 1.245300 2.411804 0.000000
10 N 3.074319 1.389522 2.469937 2.294898 0.000000
11 H 3.748011 2.543695 4.041773 2.327342 2.098657
12 H 2.403637 4.494631 5.773199 4.705629 3.416331
13 H 2.313985 3.616500 4.748022 3.854933 2.869453
14 H 5.132864 5.019221 6.267976 5.030574 4.194165
15 H 1.329094 4.749526 5.517091 5.552747 3.379632
16 H 5.994409 2.144342 1.117442 2.534484 3.384995
17 H 5.476564 2.156860 1.117505 3.056110 2.846188
18 H 4.666626 2.180245 1.116159 3.210526 2.726360
19 H 2.637600 2.073225 2.618864 3.176744 0.997091
11 12 13 14 15
11 H 0.000000
12 H 2.564985 0.000000
13 H 2.418902 1.810582 0.000000
14 H 3.382136 3.807097 5.029048 0.000000
15 H 4.072196 2.676553 3.297109 4.485470 0.000000
16 H 4.593608 6.539729 5.378224 7.014765 6.549854
17 H 4.545941 6.261891 5.490648 6.188529 5.695491
18 H 4.492959 5.795745 4.621294 6.818328 5.261549
19 H 2.975420 3.675395 3.140363 4.683904 2.902977
16 17 18 19
16 H 0.000000
17 H 1.819006 0.000000
18 H 1.819542 1.819284 0.000000
19 H 3.673376 2.869589 2.525484 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.075903 1.298096 0.286986
2 6 0 -0.213301 0.330519 -0.524488
3 6 0 -1.140407 -0.747380 -1.101496
4 8 0 -1.672929 1.103506 1.348580
5 8 0 -1.199225 2.522301 -0.287114
6 16 0 -1.597832 -2.030912 0.019511
7 6 0 2.190047 0.003299 -0.040668
8 6 0 3.209687 -0.695643 0.823035
9 8 0 2.521356 0.753233 -0.978009
10 7 0 0.852780 -0.193188 0.281633
11 1 0 0.236402 0.919066 -1.387897
12 1 0 -2.043310 -0.247959 -1.529714
13 1 0 -0.611379 -1.279554 -1.934177
14 1 0 -1.752826 3.093413 0.271631
15 1 0 -2.271731 -1.315369 0.914134
16 1 0 4.213243 -0.595492 0.341867
17 1 0 3.240453 -0.213334 1.830631
18 1 0 2.969279 -1.778831 0.944358
19 1 0 0.601383 -0.900713 0.937681
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6238D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000497210 0.000163433 0.000384482
2 6 0.000407113 0.000744459 -0.000432849
3 6 -0.000092692 0.000193282 0.000624182
4 8 0.000238643 -0.000220023 -0.000306229
5 8 -0.000543880 -0.000030946 -0.000373258
6 16 -0.000278081 -0.000213496 -0.000322386
7 6 0.000599050 -0.000701052 -0.000274412
8 6 0.000233530 -0.000155765 0.000092494
9 8 -0.000283157 -0.000167795 0.000153984
10 7 -0.000589772 0.000438532 0.000468374
11 1 -0.000077382 -0.000050801 -0.000025362
12 1 0.000010106 0.000097841 -0.000095299
13 1 0.000266348 0.000022969 -0.000119737
14 1 0.000333179 0.000007259 0.000060516
15 1 0.000229379 -0.000139789 -0.000144569
16 1 0.000050216 0.000020027 0.000037123
17 1 -0.000072842 -0.000045062 -0.000014615
18 1 -0.000068899 -0.000027967 0.000081462
19 1 0.000136352 0.000064897 0.000206097
-------------------------------------------------------------------
Berny optimization.
DE= -1.44D-04 DEPred=-1.37D-04 R= 1.05D+00
ITU= 1 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1 1
ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1
ITU= 1 0
Eigenvalues --- 0.00047 0.00208 0.00288 0.00487 0.00530
Eigenvalues --- 0.00661 0.01768 0.02366 0.03277 0.03840
Eigenvalues --- 0.04669 0.05452 0.05658 0.05881 0.07048
Eigenvalues --- 0.07238 0.07548 0.11889 0.13448 0.15761
Eigenvalues --- 0.15985 0.16004 0.16045 0.16780 0.17137
Eigenvalues --- 0.19191 0.19872 0.20588 0.21513 0.23577
Eigenvalues --- 0.24641 0.25253 0.25931 0.26184 0.26482
Eigenvalues --- 0.32214 0.32242 0.32293 0.32312 0.32427
Eigenvalues --- 0.33319 0.34528 0.40803 0.44127 0.46391
Eigenvalues --- 0.52272 0.56488 0.64925 0.98064 1.12675
DidBck=F Rises=F RFO-DIIS coefs: 0.95005 0.25031 -0.20036
R1 2.88997 -0.00041 -0.00022 0.00021 -0.00001 2.88996
R2 2.33080 0.00044 -0.00019 0.00067 0.00048 2.33128
R3 2.56577 -0.00037 0.00013 -0.00066 -0.00053 2.56524
R4 2.89956 -0.00007 0.00053 -0.00003 0.00051 2.90007
R5 2.71268 -0.00093 -0.00007 -0.00156 -0.00163 2.71105
R6 2.14972 -0.00005 -0.00012 -0.00037 -0.00050 2.14923
R7 3.33436 0.00058 0.00004 0.00197 0.00201 3.33637
R8 2.11111 -0.00012 0.00036 -0.00059 -0.00023 2.11088
R9 2.11821 -0.00026 -0.00004 -0.00050 -0.00054 2.11767
R10 1.83687 0.00030 -0.00015 0.00049 0.00034 1.83721
R11 2.51162 0.00028 -0.00038 0.00109 0.00070 2.51233
R12 2.84977 -0.00029 -0.00015 -0.00067 -0.00082 2.84896
R13 2.35328 0.00003 -0.00001 -0.00005 -0.00006 2.35321
R14 2.62582 -0.00115 0.00007 -0.00235 -0.00228 2.62354
R15 2.11166 0.00001 -0.00004 -0.00003 -0.00007 2.11159
R16 2.11178 -0.00006 0.00001 -0.00014 -0.00013 2.11165
R17 2.10923 0.00002 -0.00001 0.00009 0.00008 2.10932
R18 1.88423 -0.00022 0.00007 -0.00071 -0.00064 1.88359
A1 2.25223 0.00016 -0.00106 0.00095 -0.00011 2.25212
A2 1.97940 -0.00027 0.00133 -0.00075 0.00058 1.97999
A3 2.05129 0.00011 -0.00024 -0.00015 -0.00038 2.05091
A4 1.87884 -0.00006 -0.00112 -0.00092 -0.00204 1.87680
A5 1.93023 -0.00012 0.00062 0.00132 0.00193 1.93216
A6 1.87378 0.00011 0.00057 0.00061 0.00117 1.87495
A7 1.98627 0.00009 0.00031 -0.00122 -0.00090 1.98537
A8 1.89324 -0.00005 -0.00019 -0.00013 -0.00032 1.89292
A9 1.89799 0.00002 -0.00017 0.00041 0.00024 1.89822
A10 2.01390 0.00007 0.00030 0.00081 0.00110 2.01500
A11 1.89488 -0.00006 0.00030 -0.00075 -0.00046 1.89442
A12 1.90467 -0.00014 -0.00047 0.00004 -0.00043 1.90424
A13 1.93821 0.00002 0.00070 -0.00012 0.00057 1.93878
A14 1.82239 0.00002 -0.00019 -0.00081 -0.00100 1.82139
A15 1.88488 0.00008 -0.00075 0.00089 0.00015 1.88503
A16 1.91605 0.00024 -0.00008 0.00091 0.00083 1.91688
A17 1.73905 0.00027 0.00051 0.00066 0.00116 1.74021
A18 2.12978 0.00024 -0.00003 0.00113 0.00109 2.13088
A19 2.04017 -0.00013 0.00000 -0.00018 -0.00018 2.03999
A20 2.11272 -0.00011 0.00002 -0.00079 -0.00077 2.11195
A21 1.89554 -0.00005 0.00011 -0.00030 -0.00019 1.89535
A22 1.91239 0.00009 -0.00016 0.00091 0.00075 1.91314
A23 1.94594 -0.00013 0.00003 -0.00109 -0.00106 1.94489
A24 1.90164 0.00001 0.00005 0.00020 0.00025 1.90189
A25 1.90416 0.00006 0.00001 0.00000 0.00001 1.90417
A26 1.90368 0.00003 -0.00005 0.00030 0.00025 1.90393
A27 2.13281 -0.00004 0.00019 0.00163 0.00140 2.13420
A28 2.02764 -0.00002 0.00110 0.00148 0.00215 2.02979
A29 2.08933 0.00009 0.00079 0.00221 0.00256 2.09189
D1 1.19647 0.00006 0.01111 -0.00246 0.00864 1.20511
D2 -0.98330 0.00006 0.01105 -0.00116 0.00990 -0.97340
D3 -3.05153 0.00003 0.01060 -0.00277 0.00783 -3.04371
D4 -1.91981 -0.00004 0.00885 -0.00502 0.00383 -1.91598
D5 2.18361 -0.00005 0.00879 -0.00372 0.00509 2.18869
D6 0.11537 -0.00007 0.00834 -0.00532 0.00301 0.11839
D7 -3.13822 0.00012 0.00144 0.00334 0.00479 -3.13343
D8 0.02554 0.00003 -0.00051 0.00109 0.00057 0.02611
D9 -1.39202 0.00005 -0.00079 0.00093 0.00014 -1.39188
D10 0.79610 0.00008 0.00060 0.00076 0.00136 0.79745
D11 2.84656 0.00007 -0.00040 0.00143 0.00103 2.84759
D12 0.75373 -0.00008 -0.00061 0.00113 0.00053 0.75426
D13 2.94185 -0.00005 0.00078 0.00096 0.00174 2.94359
D14 -1.29087 -0.00006 -0.00021 0.00163 0.00142 -1.28945
D15 2.86874 -0.00002 -0.00076 0.00076 0.00001 2.86875
D16 -1.22632 0.00001 0.00063 0.00059 0.00122 -1.22510
D17 0.82414 -0.00001 -0.00036 0.00126 0.00089 0.82503
D18 -2.08415 0.00001 0.00032 0.01254 0.01287 -2.07128
D19 1.33342 -0.00014 -0.00415 -0.00931 -0.01348 1.31994
D20 2.08166 0.00011 0.00108 0.01362 0.01472 2.09637
D21 -0.78396 -0.00004 -0.00339 -0.00823 -0.01163 -0.79559
D22 -0.03071 0.00008 0.00124 0.01429 0.01555 -0.01515
D23 -2.89632 -0.00006 -0.00322 -0.00756 -0.01079 -2.90711
D24 1.10910 0.00001 -0.00001 -0.00307 -0.00308 1.10603
D25 -1.05649 0.00002 -0.00121 -0.00258 -0.00380 -1.06029
D26 -3.08370 -0.00010 -0.00056 -0.00312 -0.00369 -3.08739
D27 -0.20760 0.00008 -0.00095 0.01249 0.01154 -0.19606
D28 1.86781 0.00011 -0.00091 0.01308 0.01217 1.87998
D29 -2.30621 0.00013 -0.00106 0.01336 0.01230 -2.29392
D30 2.96803 -0.00001 -0.00080 0.00738 0.00657 2.97460
D31 -1.23975 0.00002 -0.00076 0.00797 0.00721 -1.23254
D32 0.86941 0.00003 -0.00091 0.00825 0.00734 0.87675
D33 -3.05461 -0.00014 0.00013 -0.01246 -0.01236 -3.06697
D34 -0.19843 0.00000 0.00478 0.01002 0.01482 -0.18361
D35 0.12066 -0.00024 0.00028 -0.01756 -0.01731 0.10336
D36 2.97684 -0.00010 0.00493 0.00492 0.00988 2.98672
RMS Force 0.000222 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.291894 -0.905485 0.816749
2 6 0 -4.707554 -0.329247 0.765612
3 6 0 -5.686907 -1.487649 0.998263
4 8 0 -2.731676 -1.662014 0.019419
5 8 0 -2.593967 -0.526539 1.917664
6 16 0 -6.005315 -2.506097 -0.408324
7 6 0 -5.224537 1.727985 -0.504629
8 6 0 -5.527280 2.321322 -1.857094
9 8 0 -5.209534 2.417739 0.532049
10 7 0 -4.925188 0.372866 -0.466387
11 1 0 -4.807582 0.405511 1.627949
12 1 0 -5.319238 -2.096032 1.859916
13 1 0 -6.690248 -1.070323 1.272022
14 1 0 -1.703004 -0.914829 1.893129
15 1 0 -4.787418 -3.000700 -0.607258
16 1 0 -5.915661 3.358985 -1.712129
17 1 0 -4.590984 2.365576 -2.465413
18 1 0 -6.290537 1.718896 -2.405212
19 1 0 -5.069678 -0.190265 -1.276028
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529300 0.000000
3 C 2.471427 1.534651 0.000000
4 O 1.233659 2.497432 3.118001 0.000000
5 O 1.357466 2.415243 3.366795 2.216213 0.000000
6 S 3.380150 2.793024 1.765532 3.407661 4.578882
7 C 3.523679 2.472446 3.579493 4.240410 4.227325
8 C 4.749598 3.817860 4.763067 5.215714 5.564480
9 O 3.847365 2.802225 3.961981 4.800724 4.174912
10 N 2.438908 1.434625 2.487354 3.031211 3.453581
11 H 2.161959 1.137322 2.180315 3.342367 2.419244
12 H 2.572104 2.166376 1.117030 3.204884 3.145432
13 H 3.432674 2.176401 1.120624 4.193973 4.182352
14 H 1.919180 3.262135 4.123153 2.264341 0.972207
15 H 2.941822 3.004632 2.382457 2.531972 4.160280
16 H 5.609375 4.604539 5.557734 6.192451 6.269477
17 H 4.812491 4.208940 5.295794 5.084574 5.618164
18 H 5.124478 4.093268 4.714863 5.474932 6.115052
19 H 2.837565 2.078158 2.690088 3.051308 4.054860
6 7 8 9 10
6 S 0.000000
7 C 4.306546 0.000000
8 C 5.062749 1.507602 0.000000
9 O 5.075601 1.245266 2.412108 0.000000
10 N 3.075463 1.388316 2.468413 2.293302 0.000000
11 H 3.749458 2.543753 4.041513 2.326289 2.097890
12 H 2.404946 4.497015 5.776891 4.706314 3.415028
13 H 2.313902 3.624269 4.758899 3.860913 2.867106
14 H 5.132125 5.013473 6.257951 5.025366 4.196183
15 H 1.329466 4.749955 5.516649 5.552989 3.379316
16 H 6.008921 2.143798 1.117407 2.533949 3.383758
17 H 5.474043 2.156985 1.117435 3.061062 2.842303
18 H 4.681824 2.179140 1.116204 3.206938 2.726722
19 H 2.644126 2.073336 2.618227 3.176537 0.996751
11 12 13 14 15
11 H 0.000000
12 H 2.563848 0.000000
13 H 2.418512 1.810350 0.000000
14 H 3.384084 3.804404 5.028176 0.000000
15 H 4.074166 2.681082 3.298304 4.485132 0.000000
16 H 4.594232 6.547704 5.396658 7.000704 6.552806
17 H 4.543609 6.256578 5.493699 6.172388 5.682275
18 H 4.493387 5.804172 4.632662 6.815989 5.269402
19 H 2.976025 3.678093 3.145363 4.680069 2.902666
16 17 18 19
16 H 0.000000
17 H 1.819084 0.000000
18 H 1.819557 1.819424 0.000000
19 H 3.674649 2.859390 2.531887 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.064548 1.302303 0.286892
2 6 0 -0.210921 0.328921 -0.527114
3 6 0 -1.149668 -0.741204 -1.100473
4 8 0 -1.653331 1.113905 1.354486
5 8 0 -1.185276 2.525960 -0.288265
6 16 0 -1.615279 -2.022129 0.021821
7 6 0 2.190195 -0.007046 -0.042600
8 6 0 3.206456 -0.704443 0.825569
9 8 0 2.523511 0.739023 -0.982264
10 7 0 0.852957 -0.204772 0.273814
11 1 0 0.240283 0.913062 -1.392386
12 1 0 -2.048955 -0.233572 -1.526324
13 1 0 -0.627833 -1.278301 -1.934148
14 1 0 -1.729650 3.102507 0.274263
15 1 0 -2.276915 -1.301703 0.922213
16 1 0 4.212944 -0.597407 0.352153
17 1 0 3.227544 -0.227130 1.835712
18 1 0 2.969848 -1.789329 0.939369
19 1 0 0.598188 -0.902946 0.938010
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3927D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000039844 0.000353804 -0.000315273
2 6 0.000120484 -0.000176465 -0.000073217
3 6 -0.000167878 0.000047002 0.000322331
4 8 -0.000033057 -0.000108254 -0.000033571
5 8 -0.000401365 0.000035334 -0.000038788
6 16 -0.000053205 0.000011777 -0.000021703
7 6 0.000217620 -0.000232648 -0.000150218
8 6 0.000157644 0.000042741 -0.000115383
9 8 -0.000184369 0.000179275 0.000282489
10 7 -0.000035326 -0.000160914 0.000149014
11 1 -0.000001017 0.000027593 0.000083561
12 1 0.000022361 -0.000014286 -0.000119085
13 1 0.000082494 0.000056525 -0.000082071
14 1 0.000155167 -0.000037856 0.000015606
15 1 0.000119968 -0.000042415 -0.000024824
16 1 0.000034035 0.000063819 -0.000001536
17 1 -0.000063731 -0.000027470 -0.000053724
18 1 -0.000073082 -0.000003937 0.000032581
19 1 0.000063413 -0.000013626 0.000143812
-------------------------------------------------------------------
Berny optimization.
DE= -1.65D-05 DEPred=-1.35D-05 R= 1.23D+00
ITU= 1 1 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1 1
ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1
ITU= 1 1 0
Eigenvalues --- 0.00051 0.00184 0.00288 0.00340 0.00525
Eigenvalues --- 0.00700 0.01626 0.02386 0.03521 0.03870
Eigenvalues --- 0.04672 0.05486 0.05664 0.05955 0.07043
Eigenvalues --- 0.07241 0.07542 0.11863 0.13496 0.15821
Eigenvalues --- 0.15951 0.15993 0.16056 0.16775 0.17259
Eigenvalues --- 0.19241 0.19902 0.20667 0.22516 0.23553
Eigenvalues --- 0.24954 0.25022 0.26047 0.26392 0.27470
Eigenvalues --- 0.32184 0.32220 0.32282 0.32300 0.32418
Eigenvalues --- 0.33341 0.34890 0.40870 0.44145 0.46465
Eigenvalues --- 0.52168 0.57656 0.64723 0.97065 1.11445
R1 2.88996 -0.00033 0.00023 -0.00025 -0.00002 2.88994
R2 2.33128 0.00007 0.00052 -0.00032 0.00019 2.33147
R3 2.56524 -0.00015 -0.00033 0.00002 -0.00030 2.56494
R4 2.90007 -0.00004 -0.00001 0.00031 0.00030 2.90037
R5 2.71105 -0.00034 -0.00135 -0.00071 -0.00206 2.70899
R6 2.14923 0.00008 -0.00023 0.00018 -0.00005 2.14917
R7 3.33637 0.00004 0.00099 0.00009 0.00108 3.33746
R8 2.11088 -0.00008 -0.00044 0.00021 -0.00023 2.11065
R9 2.11767 -0.00007 -0.00022 -0.00025 -0.00047 2.11720
R10 1.83721 0.00016 0.00034 0.00008 0.00042 1.83762
R11 2.51233 0.00013 0.00051 0.00036 0.00088 2.51320
R12 2.84896 0.00014 -0.00035 0.00055 0.00020 2.84916
R13 2.35321 0.00033 0.00003 0.00031 0.00035 2.35356
R14 2.62354 0.00000 -0.00204 -0.00009 -0.00214 2.62140
R15 2.11159 0.00005 -0.00001 0.00014 0.00013 2.11172
R16 2.11165 -0.00003 -0.00009 -0.00011 -0.00020 2.11145
R17 2.10932 0.00004 0.00006 0.00011 0.00017 2.10949
R18 1.88359 -0.00012 -0.00076 -0.00037 -0.00114 1.88245
A1 2.25212 0.00010 0.00049 -0.00003 0.00046 2.25258
A2 1.97999 -0.00032 -0.00030 -0.00022 -0.00053 1.97946
A3 2.05091 0.00021 -0.00017 0.00023 0.00005 2.05096
A4 1.87680 0.00020 -0.00101 0.00051 -0.00050 1.87630
A5 1.93216 -0.00032 0.00179 -0.00013 0.00166 1.93383
A6 1.87495 0.00003 0.00015 -0.00042 -0.00027 1.87468
A7 1.98537 0.00010 -0.00119 -0.00007 -0.00127 1.98409
A8 1.89292 -0.00009 -0.00005 0.00002 -0.00003 1.89289
A9 1.89822 0.00007 0.00034 0.00007 0.00042 1.89864
A10 2.01500 -0.00011 0.00062 -0.00098 -0.00036 2.01464
A11 1.89442 0.00005 -0.00077 0.00062 -0.00015 1.89427
A12 1.90424 -0.00006 0.00029 -0.00027 0.00002 1.90427
A13 1.93878 -0.00002 0.00002 -0.00033 -0.00031 1.93847
A14 1.82139 0.00008 -0.00062 0.00022 -0.00041 1.82098
A15 1.88503 0.00006 0.00050 0.00084 0.00134 1.88637
A16 1.91688 0.00006 0.00051 -0.00009 0.00042 1.91730
A17 1.74021 0.00000 0.00036 -0.00022 0.00015 1.74036
A18 2.13088 -0.00003 0.00078 -0.00009 0.00068 2.13155
A19 2.03999 -0.00003 0.00004 -0.00004 -0.00001 2.03998
A20 2.11195 0.00006 -0.00070 0.00017 -0.00054 2.11141
A21 1.89535 0.00000 -0.00027 0.00006 -0.00021 1.89514
A22 1.91314 0.00011 0.00061 0.00084 0.00145 1.91459
A23 1.94489 -0.00007 -0.00064 -0.00063 -0.00127 1.94362
A24 1.90189 -0.00003 0.00011 -0.00005 0.00006 1.90195
A25 1.90417 0.00001 -0.00001 -0.00013 -0.00014 1.90403
A26 1.90393 -0.00001 0.00021 -0.00008 0.00013 1.90405
A27 2.13420 0.00014 0.00128 0.00087 0.00206 2.13626
A28 2.02979 -0.00014 0.00103 0.00044 0.00137 2.03116
A29 2.09189 0.00003 0.00188 0.00193 0.00371 2.09559
D1 1.20511 -0.00002 0.00691 0.00539 0.01230 1.21741
D2 -0.97340 -0.00008 0.00795 0.00521 0.01316 -0.96025
D3 -3.04371 -0.00001 0.00642 0.00545 0.01187 -3.03183
D4 -1.91598 0.00006 0.00644 0.00699 0.01343 -1.90255
D5 2.18869 0.00001 0.00747 0.00682 0.01428 2.20298
D6 0.11839 0.00007 0.00594 0.00706 0.01300 0.13139
D7 -3.13343 -0.00002 0.00114 -0.00008 0.00105 -3.13238
D8 0.02611 0.00005 0.00070 0.00133 0.00203 0.02815
D9 -1.39188 0.00013 0.00178 0.00315 0.00494 -1.38694
D10 0.79745 0.00006 0.00165 0.00248 0.00413 0.80158
D11 2.84759 0.00013 0.00198 0.00369 0.00566 2.85326
D12 0.75426 -0.00007 0.00254 0.00331 0.00585 0.76012
D13 2.94359 -0.00013 0.00241 0.00264 0.00505 2.94864
D14 -1.28945 -0.00006 0.00274 0.00385 0.00658 -1.28287
D15 2.86875 0.00003 0.00216 0.00337 0.00553 2.87428
D16 -1.22510 -0.00003 0.00202 0.00270 0.00472 -1.22038
D17 0.82503 0.00003 0.00235 0.00391 0.00626 0.83130
D18 -2.07128 0.00013 0.01164 0.01586 0.02749 -2.04379
D19 1.31994 0.00003 -0.00855 0.00103 -0.00751 1.31243
D20 2.09637 0.00004 0.01247 0.01535 0.02781 2.12418
D21 -0.79559 -0.00007 -0.00772 0.00051 -0.00720 -0.80278
D22 -0.01515 0.00003 0.01308 0.01532 0.02839 0.01324
D23 -2.90711 -0.00007 -0.00711 0.00048 -0.00662 -2.91373
D24 1.10603 0.00001 -0.00499 -0.00138 -0.00637 1.09965
D25 -1.06029 0.00004 -0.00447 -0.00117 -0.00563 -1.06592
D26 -3.08739 -0.00007 -0.00471 -0.00212 -0.00683 -3.09422
D27 -0.19606 0.00005 0.00747 0.01184 0.01931 -0.17675
D28 1.87998 0.00008 0.00780 0.01230 0.02010 1.90008
D29 -2.29392 0.00008 0.00805 0.01235 0.02041 -2.27351
D30 2.97460 0.00003 0.00345 0.01016 0.01361 2.98821
D31 -1.23254 0.00005 0.00378 0.01062 0.01440 -1.21814
D32 0.87675 0.00006 0.00403 0.01067 0.01470 0.89145
D33 -3.06697 -0.00010 -0.00853 -0.00847 -0.01702 -3.08400
D34 -0.18361 -0.00001 0.01221 0.00667 0.01890 -0.16471
D35 0.10336 -0.00012 -0.01254 -0.01012 -0.02268 0.08068
D36 2.98672 -0.00004 0.00821 0.00501 0.01325 2.99997
RMS Force 0.000112 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.296452 -0.897081 0.811321
2 6 0 -4.716057 -0.330147 0.766141
3 6 0 -5.686342 -1.495705 1.002077
4 8 0 -2.729994 -1.640136 0.005614
5 8 0 -2.602953 -0.527306 1.917940
6 16 0 -5.996910 -2.520160 -0.402619
7 6 0 -5.223472 1.728674 -0.504325
8 6 0 -5.519690 2.323469 -1.857712
9 8 0 -5.201139 2.418995 0.532065
10 7 0 -4.945620 0.370217 -0.463419
11 1 0 -4.817344 0.403030 1.629640
12 1 0 -5.313114 -2.099318 1.864535
13 1 0 -6.692816 -1.085652 1.274300
14 1 0 -1.708546 -0.907905 1.889670
15 1 0 -4.773088 -2.999399 -0.605855
16 1 0 -5.877847 3.372339 -1.715090
17 1 0 -4.588202 2.338376 -2.474584
18 1 0 -6.304520 1.739580 -2.395513
19 1 0 -5.084091 -0.192172 -1.273886
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529291 0.000000
3 C 2.471096 1.534811 0.000000
4 O 1.233762 2.497782 3.123106 0.000000
5 O 1.357305 2.414688 3.359150 2.216195 0.000000
6 S 3.376465 2.793339 1.766106 3.407908 4.568961
7 C 3.512680 2.471902 3.588888 4.222127 4.221840
8 C 4.736926 3.817343 4.774124 5.192740 5.557861
9 O 3.834341 2.801407 3.972557 4.781240 4.165562
10 N 2.439419 1.433537 2.485562 3.028285 3.458975
11 H 2.161723 1.137294 2.180410 3.342008 2.419126
12 H 2.573239 2.166313 1.116907 3.215423 3.133535
13 H 3.432958 2.176371 1.120375 4.197735 4.177679
14 H 1.919478 3.262091 4.117789 2.264770 0.972429
15 H 2.934039 3.001754 2.383395 2.528977 4.146114
16 H 5.592343 4.605939 5.578309 6.163985 6.255483
17 H 4.788943 4.199960 5.290867 5.043103 5.607818
18 H 5.126816 4.099152 4.732107 5.474042 6.119334
19 H 2.835602 2.077546 2.691080 3.045570 4.056613
6 7 8 9 10
6 S 0.000000
7 C 4.319854 0.000000
8 C 5.079938 1.507708 0.000000
9 O 5.089414 1.245450 2.412807 0.000000
10 N 3.076229 1.387184 2.467549 2.292110 0.000000
11 H 3.750532 2.544814 4.042648 2.327248 2.097243
12 H 2.405135 4.502561 5.784361 4.712023 3.413653
13 H 2.313905 3.639081 4.775754 3.880536 2.862153
14 H 5.122892 5.003745 6.245756 5.010944 4.201104
15 H 1.329930 4.750560 5.518829 5.553114 3.377035
16 H 6.038071 2.143780 1.117473 2.533082 3.383557
17 H 5.466523 2.158061 1.117329 3.069550 2.836579
18 H 4.712922 2.178389 1.116295 3.201526 2.730339
19 H 2.647994 2.073958 2.618978 3.177004 0.996149
11 12 13 14 15
11 H 0.000000
12 H 2.561778 0.000000
13 H 2.420710 1.810931 0.000000
14 H 3.383902 3.796447 5.025258 0.000000
15 H 4.071353 2.684138 3.298903 4.471398 0.000000
16 H 4.596595 6.562901 5.429025 6.978385 6.561245
17 H 4.543427 6.248727 5.496136 6.154468 5.658461
18 H 4.494432 5.819625 4.647605 6.818720 5.292077
19 H 2.975883 3.679585 3.143176 4.681310 2.902328
16 17 18 19
16 H 0.000000
17 H 1.819092 0.000000
18 H 1.819595 1.819494 0.000000
19 H 3.678376 2.844514 2.545420 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.041028 1.308714 0.289772
2 6 0 -0.207400 0.324345 -0.531699
3 6 0 -1.166431 -0.730372 -1.100449
4 8 0 -1.615964 1.130907 1.366807
5 8 0 -1.160781 2.529735 -0.290784
6 16 0 -1.649691 -2.001939 0.025921
7 6 0 2.190925 -0.025675 -0.046086
8 6 0 3.202479 -0.727295 0.824358
9 8 0 2.528624 0.723499 -0.981952
10 7 0 0.852966 -0.228361 0.258977
11 1 0 0.246144 0.903539 -1.399034
12 1 0 -2.058639 -0.207916 -1.522923
13 1 0 -0.656675 -1.277730 -1.934588
14 1 0 -1.691301 3.114641 0.276712
15 1 0 -2.288748 -1.267901 0.932292
16 1 0 4.214073 -0.602399 0.366293
17 1 0 3.205733 -0.268157 1.842987
18 1 0 2.974808 -1.816327 0.915408
19 1 0 0.592601 -0.919605 0.927336
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.6288D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000150955 0.000093657 -0.000347817
2 6 -0.000038625 -0.000626618 0.000497473
3 6 -0.000017278 -0.000053900 0.000020136
4 8 -0.000075741 0.000041056 0.000030218
5 8 -0.000068682 0.000053610 0.000090241
6 16 0.000056078 0.000050308 0.000064758
7 6 -0.000192043 0.000460533 -0.000040740
8 6 0.000099969 0.000127773 -0.000029077
9 8 -0.000073967 0.000196814 0.000018424
10 7 0.000307444 -0.000349808 -0.000202369
11 1 -0.000020047 0.000056960 0.000108935
12 1 0.000005072 -0.000018156 -0.000055463
13 1 -0.000019533 0.000070621 0.000017535
14 1 -0.000026659 -0.000008267 0.000004256
15 1 -0.000013767 0.000007003 0.000027242
16 1 0.000037654 0.000028181 -0.000012660
17 1 -0.000039947 -0.000038164 -0.000052026
18 1 -0.000039050 0.000002633 0.000053710
19 1 -0.000031834 -0.000094236 -0.000192776
-------------------------------------------------------------------
Berny optimization.
DE= -1.20D-05 DEPred=-8.77D-06 R= 1.37D+00
ITU= 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1 -1
ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1
ITU= 1 1 1 0
Eigenvalues --- 0.00048 0.00153 0.00254 0.00298 0.00554
Eigenvalues --- 0.00681 0.01709 0.02392 0.03455 0.03940
Eigenvalues --- 0.04649 0.05500 0.05671 0.05870 0.07010
Eigenvalues --- 0.07244 0.07536 0.11815 0.13434 0.15846
Eigenvalues --- 0.15949 0.15994 0.16062 0.16738 0.17281
Eigenvalues --- 0.19225 0.19905 0.20646 0.21742 0.23268
Eigenvalues --- 0.24889 0.25191 0.26049 0.26406 0.27798
Eigenvalues --- 0.32052 0.32222 0.32284 0.32306 0.32416
Eigenvalues --- 0.33453 0.34961 0.39747 0.44048 0.46516
Eigenvalues --- 0.52405 0.55984 0.64932 0.99957 1.12396
DidBck=F Rises=F RFO-DIIS coefs: 1.63880 -0.84618 0.13372 0.17206
-0.09840
R1 2.88994 -0.00009 -0.00016 0.00018 0.00002 2.88996
R2 2.33147 -0.00008 -0.00010 0.00011 0.00001 2.33148
R3 2.56494 0.00004 -0.00014 0.00030 0.00016 2.56509
R4 2.90037 -0.00004 0.00026 -0.00064 -0.00038 2.89999
R5 2.70899 0.00054 -0.00073 0.00057 -0.00016 2.70883
R6 2.14917 0.00012 0.00001 0.00012 0.00013 2.14931
R7 3.33746 -0.00011 0.00055 0.00002 0.00057 3.33803
R8 2.11065 -0.00003 0.00006 -0.00036 -0.00030 2.11035
R9 2.11720 0.00005 -0.00030 0.00012 -0.00017 2.11703
R10 1.83762 -0.00002 0.00014 -0.00002 0.00012 1.83774
R11 2.51320 -0.00002 0.00046 0.00001 0.00047 2.51368
R12 2.84916 0.00007 0.00017 -0.00033 -0.00016 2.84899
R13 2.35356 0.00012 0.00017 -0.00005 0.00012 2.35368
R14 2.62140 0.00081 -0.00046 0.00006 -0.00040 2.62099
R15 2.11172 0.00001 0.00008 -0.00005 0.00003 2.11175
R16 2.11145 -0.00001 -0.00010 -0.00004 -0.00014 2.11130
R17 2.10949 0.00000 0.00009 0.00000 0.00009 2.10958
R18 1.88245 0.00021 -0.00033 0.00014 -0.00018 1.88227
A1 2.25258 0.00004 0.00009 0.00058 0.00067 2.25325
A2 1.97946 -0.00018 -0.00019 -0.00087 -0.00106 1.97840
A3 2.05096 0.00014 0.00010 0.00030 0.00040 2.05136
A4 1.87630 0.00019 0.00008 0.00020 0.00028 1.87658
A5 1.93383 -0.00028 0.00009 -0.00034 -0.00025 1.93358
A6 1.87468 0.00002 -0.00002 0.00040 0.00038 1.87506
A7 1.98409 0.00011 -0.00020 -0.00017 -0.00037 1.98373
A8 1.89289 -0.00010 -0.00004 -0.00028 -0.00033 1.89256
A9 1.89864 0.00006 0.00010 0.00022 0.00032 1.89896
A10 2.01464 -0.00002 -0.00043 0.00037 -0.00007 2.01457
A11 1.89427 0.00004 0.00032 -0.00025 0.00007 1.89434
A12 1.90427 -0.00006 -0.00027 -0.00019 -0.00046 1.90380
A13 1.93847 -0.00003 -0.00018 -0.00012 -0.00030 1.93817
A14 1.82098 0.00006 -0.00004 0.00007 0.00003 1.82101
A15 1.88637 0.00002 0.00066 0.00013 0.00079 1.88716
A16 1.91730 -0.00001 0.00015 0.00036 0.00051 1.91781
A17 1.74036 -0.00005 0.00008 -0.00013 -0.00006 1.74030
A18 2.13155 -0.00019 0.00017 -0.00005 0.00012 2.13168
A19 2.03998 -0.00001 -0.00010 -0.00028 -0.00038 2.03960
A20 2.11141 0.00020 -0.00003 0.00034 0.00031 2.11172
A21 1.89514 0.00002 0.00000 -0.00001 -0.00001 1.89513
A22 1.91459 0.00008 0.00071 0.00082 0.00153 1.91611
A23 1.94362 -0.00009 -0.00065 -0.00112 -0.00177 1.94185
A24 1.90195 -0.00002 0.00002 0.00023 0.00024 1.90220
A25 1.90403 0.00001 -0.00008 0.00005 -0.00003 1.90400
A26 1.90405 -0.00001 0.00000 0.00006 0.00006 1.90412
A27 2.13626 0.00021 0.00068 0.00084 0.00141 2.13767
A28 2.03116 -0.00007 0.00050 0.00045 0.00085 2.03201
A29 2.09559 -0.00013 0.00150 0.00003 0.00142 2.09702
D1 1.21741 0.00003 0.00248 0.01510 0.01758 1.23500
D2 -0.96025 -0.00006 0.00262 0.01539 0.01801 -0.94223
D3 -3.03183 0.00002 0.00246 0.01507 0.01753 -3.01430
D4 -1.90255 0.00007 0.00245 0.01485 0.01730 -1.88525
D5 2.20298 -0.00002 0.00258 0.01515 0.01773 2.22071
D6 0.13139 0.00005 0.00243 0.01483 0.01726 0.14864
D7 -3.13238 -0.00003 0.00105 0.00013 0.00118 -3.13120
D8 0.02815 0.00000 0.00103 -0.00010 0.00093 0.02908
D9 -1.38694 0.00009 0.00189 -0.00188 0.00001 -1.38694
D10 0.80158 0.00006 0.00159 -0.00197 -0.00039 0.80119
D11 2.85326 0.00007 0.00241 -0.00207 0.00034 2.85360
D12 0.76012 -0.00006 0.00193 -0.00228 -0.00035 0.75977
D13 2.94864 -0.00009 0.00163 -0.00237 -0.00074 2.94790
D14 -1.28287 -0.00007 0.00245 -0.00247 -0.00001 -1.28288
D15 2.87428 0.00002 0.00190 -0.00231 -0.00041 2.87387
D16 -1.22038 -0.00001 0.00160 -0.00240 -0.00081 -1.22119
D17 0.83130 0.00000 0.00242 -0.00250 -0.00008 0.83122
D18 -2.04379 0.00011 0.01221 0.00679 0.01901 -2.02479
D19 1.31243 0.00008 -0.00136 -0.00014 -0.00151 1.31092
D20 2.12418 -0.00001 0.01218 0.00690 0.01909 2.14327
D21 -0.80278 -0.00004 -0.00139 -0.00004 -0.00143 -0.80421
D22 0.01324 0.00000 0.01229 0.00722 0.01952 0.03276
D23 -2.91373 -0.00003 -0.00127 0.00028 -0.00100 -2.91473
D24 1.09965 0.00003 -0.00095 -0.00195 -0.00291 1.09675
D25 -1.06592 0.00002 -0.00089 -0.00181 -0.00270 -1.06862
D26 -3.09422 -0.00002 -0.00156 -0.00194 -0.00350 -3.09772
D27 -0.17675 0.00002 0.01031 0.01208 0.02239 -0.15435
D28 1.90008 0.00005 0.01075 0.01282 0.02358 1.92366
D29 -2.27351 0.00004 0.01082 0.01271 0.02352 -2.24998
D30 2.98821 0.00005 0.00828 0.01136 0.01964 3.00786
D31 -1.21814 0.00008 0.00872 0.01211 0.02083 -1.19731
D32 0.89145 0.00007 0.00878 0.01199 0.02077 0.91223
D33 -3.08400 -0.00004 -0.00806 -0.00302 -0.01108 -3.09507
D34 -0.16471 0.00000 0.00588 0.00422 0.01011 -0.15460
D35 0.08068 0.00000 -0.01007 -0.00372 -0.01379 0.06689
D36 2.99997 0.00004 0.00387 0.00352 0.00739 3.00736
RMS Force 0.000135 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.298482 -0.889120 0.807968
2 6 0 -4.721656 -0.330834 0.767299
3 6 0 -5.684331 -1.502069 1.004981
4 8 0 -2.723564 -1.614494 -0.007802
5 8 0 -2.612382 -0.532799 1.923677
6 16 0 -5.992829 -2.527317 -0.399972
7 6 0 -5.223289 1.729333 -0.504636
8 6 0 -5.514841 2.323799 -1.859085
9 8 0 -5.196067 2.421258 0.530643
10 7 0 -4.958842 0.368497 -0.461302
11 1 0 -4.825382 0.401101 1.631652
12 1 0 -5.305066 -2.104372 1.865514
13 1 0 -6.692242 -1.097658 1.279942
14 1 0 -1.714656 -0.905479 1.893022
15 1 0 -4.765796 -2.996316 -0.609280
16 1 0 -5.842852 3.382971 -1.720003
17 1 0 -4.589928 2.308971 -2.485640
18 1 0 -6.321026 1.757900 -2.384478
19 1 0 -5.094970 -0.193673 -1.272199
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529301 0.000000
3 C 2.471194 1.534611 0.000000
4 O 1.233765 2.498186 3.131215 0.000000
5 O 1.357389 2.413926 3.349681 2.216537 0.000000
6 S 3.376732 2.793375 1.766409 3.416890 4.561236
7 C 3.504869 2.472598 3.596313 4.204360 4.222652
8 C 4.727395 3.817605 4.782140 5.169973 5.558211
9 O 3.825747 2.802692 3.981946 4.763453 4.164424
10 N 2.439148 1.433450 2.485023 3.022314 3.465016
11 H 2.162072 1.137363 2.180038 3.341867 2.419674
12 H 2.573251 2.166076 1.116749 3.226987 3.118296
13 H 3.432762 2.175783 1.120283 4.204260 4.168779
14 H 1.919926 3.261827 4.111309 2.265774 0.972492
15 H 2.932896 3.000285 2.383761 2.538093 4.137871
16 H 5.578101 4.608264 5.595916 6.134838 6.248648
17 H 4.769011 4.191364 5.282630 5.001656 5.606106
18 H 5.131686 4.105422 4.745652 5.473879 6.128748
19 H 2.835156 2.077914 2.691616 3.039901 4.061019
6 7 8 9 10
6 S 0.000000
7 C 4.326918 0.000000
8 C 5.088301 1.507621 0.000000
9 O 5.097968 1.245513 2.412864 0.000000
10 N 3.075489 1.386970 2.467010 2.292173 0.000000
11 H 3.750476 2.546814 4.044424 2.330378 2.097458
12 H 2.405063 4.507948 5.790107 4.719650 3.413067
13 H 2.314134 3.651633 4.790211 3.896506 2.861156
14 H 5.117710 5.000151 6.240829 5.004346 4.206020
15 H 1.330180 4.748895 5.516040 5.552897 3.373593
16 H 6.057762 2.143710 1.117488 2.531527 3.384206
17 H 5.450489 2.159051 1.117254 3.078632 2.828336
18 H 4.733821 2.177074 1.116340 3.194293 2.735798
19 H 2.648174 2.074505 2.618853 3.177786 0.996052
11 12 13 14 15
11 H 0.000000
12 H 2.561676 0.000000
13 H 2.419740 1.811250 0.000000
14 H 3.384093 3.785386 5.018880 0.000000
15 H 4.070352 2.685326 3.299280 4.465711 0.000000
16 H 4.600042 6.576935 5.458678 6.963243 6.564225
17 H 4.543953 6.238715 5.495858 6.145939 5.630073
18 H 4.495237 5.831960 4.660471 6.827096 5.307790
19 H 2.976371 3.679695 3.143547 4.685277 2.898728
16 17 18 19
16 H 0.000000
17 H 1.819202 0.000000
18 H 1.819625 1.819510 0.000000
19 H 3.681336 2.826788 2.559104 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.026227 1.312614 0.292886
2 6 0 -0.207340 0.321357 -0.535122
3 6 0 -1.179603 -0.723458 -1.099123
4 8 0 -1.582215 1.144570 1.381378
5 8 0 -1.155176 2.528551 -0.296499
6 16 0 -1.667724 -1.992098 0.028923
7 6 0 2.190766 -0.035556 -0.049900
8 6 0 3.199744 -0.739138 0.821798
9 8 0 2.531036 0.716499 -0.982602
10 7 0 0.852200 -0.242694 0.248460
11 1 0 0.246349 0.896960 -1.404859
12 1 0 -2.069594 -0.192294 -1.514947
13 1 0 -0.679696 -1.274369 -1.936753
14 1 0 -1.674514 3.119688 0.274978
15 1 0 -2.291022 -1.252645 0.942207
16 1 0 4.215695 -0.592609 0.380038
17 1 0 3.183304 -0.300287 1.849123
18 1 0 2.984717 -1.832558 0.888224
19 1 0 0.589746 -0.931332 0.918546
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4241D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000238338 0.000030342 -0.000165490
2 6 -0.000060450 -0.000465554 0.000284939
3 6 -0.000033832 -0.000108101 -0.000205451
4 8 -0.000127805 0.000095297 0.000140486
5 8 0.000074857 -0.000006627 0.000056455
6 16 0.000175281 0.000053051 0.000107565
7 6 -0.000223910 0.000422042 0.000102663
8 6 0.000029933 0.000159233 -0.000080992
9 8 -0.000005202 0.000076982 -0.000044869
10 7 0.000271438 -0.000268385 -0.000111337
11 1 0.000033635 0.000052050 0.000032779
12 1 0.000013511 -0.000044282 0.000043171
13 1 -0.000089437 0.000027462 0.000053617
14 1 -0.000118035 -0.000012638 -0.000036083
15 1 -0.000111472 0.000047493 0.000062958
16 1 0.000034405 0.000019473 -0.000025102
17 1 -0.000029818 -0.000026124 -0.000059025
18 1 -0.000040533 0.000005788 0.000033845
19 1 -0.000030906 -0.000057502 -0.000190130
-------------------------------------------------------------------
Berny optimization.
DE= -7.95D-06 DEPred=-4.91D-06 R= 1.62D+00
ITU= 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1 -1
ITU= -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1
ITU= 1 1 1 1 0
Eigenvalues --- 0.00046 0.00092 0.00233 0.00298 0.00537
Eigenvalues --- 0.00635 0.02119 0.02401 0.03483 0.03968
Eigenvalues --- 0.04664 0.05500 0.05681 0.05923 0.07068
Eigenvalues --- 0.07252 0.07511 0.11813 0.13442 0.15755
Eigenvalues --- 0.15970 0.15996 0.16087 0.16743 0.17280
Eigenvalues --- 0.19184 0.20201 0.20751 0.21693 0.23498
Eigenvalues --- 0.24886 0.25876 0.26214 0.26452 0.27250
Eigenvalues --- 0.32201 0.32271 0.32288 0.32303 0.32478
Eigenvalues --- 0.33632 0.35770 0.40502 0.44149 0.46534
Eigenvalues --- 0.52657 0.56132 0.65420 0.99734 1.13239
0.00195
R1 2.88996 0.00002 0.00001 0.00001 0.00001 2.88997
R2 2.33148 -0.00021 -0.00005 0.00000 -0.00005 2.33142
R3 2.56509 -0.00001 0.00013 -0.00023 -0.00010 2.56500
R4 2.89999 0.00006 -0.00028 0.00006 -0.00022 2.89977
R5 2.70883 0.00048 -0.00036 0.00018 -0.00018 2.70864
R6 2.14931 0.00006 0.00019 -0.00008 0.00011 2.14941
R7 3.33803 -0.00021 0.00026 0.00004 0.00030 3.33833
R8 2.11035 0.00006 -0.00022 0.00009 -0.00013 2.11022
R9 2.11703 0.00010 -0.00014 0.00010 -0.00004 2.11699
R10 1.83774 -0.00010 0.00013 -0.00012 0.00001 1.83776
R11 2.51368 -0.00013 0.00044 -0.00031 0.00013 2.51380
R12 2.84899 0.00018 0.00014 0.00020 0.00034 2.84934
R13 2.35368 0.00001 0.00020 -0.00011 0.00009 2.35377
R14 2.62099 0.00069 -0.00039 0.00027 -0.00012 2.62087
R15 2.11175 0.00001 0.00007 -0.00005 0.00003 2.11178
R16 2.11130 0.00001 -0.00013 -0.00002 -0.00015 2.11116
R17 2.10958 0.00001 0.00009 0.00007 0.00016 2.10974
R18 1.88227 0.00019 -0.00032 0.00023 -0.00009 1.88217
A1 2.25325 -0.00005 0.00063 -0.00020 0.00043 2.25368
A2 1.97840 0.00004 -0.00103 0.00031 -0.00072 1.97768
A3 2.05136 0.00001 0.00038 -0.00010 0.00028 2.05164
A4 1.87658 0.00003 0.00053 -0.00020 0.00033 1.87691
A5 1.93358 -0.00005 -0.00013 0.00019 0.00007 1.93364
A6 1.87506 -0.00001 -0.00011 0.00014 0.00004 1.87510
A7 1.98373 0.00006 -0.00042 0.00017 -0.00025 1.98347
A8 1.89256 -0.00001 -0.00015 0.00020 0.00005 1.89261
A9 1.89896 -0.00003 0.00029 -0.00050 -0.00021 1.89875
A10 2.01457 -0.00003 -0.00043 0.00027 -0.00015 2.01442
A11 1.89434 0.00002 0.00012 -0.00032 -0.00020 1.89414
A12 1.90380 0.00001 -0.00021 0.00005 -0.00016 1.90364
A13 1.93817 -0.00002 -0.00044 0.00000 -0.00044 1.93773
A14 1.82101 0.00004 0.00013 0.00027 0.00040 1.82141
A15 1.88716 -0.00002 0.00093 -0.00029 0.00064 1.88781
A16 1.91781 -0.00011 0.00028 -0.00026 0.00001 1.91782
A17 1.74030 -0.00009 -0.00027 0.00003 -0.00024 1.74006
A18 2.13168 -0.00014 0.00004 0.00006 0.00009 2.13177
A19 2.03960 0.00007 -0.00022 0.00002 -0.00020 2.03940
A20 2.11172 0.00007 0.00022 -0.00006 0.00016 2.11188
A21 1.89513 0.00003 -0.00003 0.00012 0.00009 1.89522
A22 1.91611 0.00008 0.00130 0.00107 0.00237 1.91849
A23 1.94185 -0.00006 -0.00134 -0.00118 -0.00252 1.93933
A24 1.90220 -0.00003 0.00012 0.00010 0.00022 1.90242
A25 1.90400 0.00000 -0.00007 -0.00006 -0.00013 1.90387
A26 1.90412 -0.00002 0.00002 -0.00002 0.00000 1.90412
A27 2.13767 0.00008 0.00125 0.00005 0.00120 2.13888
A28 2.03201 0.00001 0.00047 0.00054 0.00091 2.03292
A29 2.09702 -0.00009 0.00149 -0.00011 0.00129 2.09830
D1 1.23500 0.00000 0.01324 -0.00199 0.01125 1.24625
D2 -0.94223 -0.00007 0.01349 -0.00219 0.01130 -0.93093
D3 -3.01430 0.00000 0.01328 -0.00178 0.01149 -3.00280
D4 -1.88525 0.00005 0.01452 -0.00269 0.01183 -1.87342
D5 2.22071 -0.00001 0.01478 -0.00290 0.01188 2.23259
D6 0.14864 0.00005 0.01456 -0.00249 0.01207 0.16072
D7 -3.13120 -0.00005 0.00002 0.00039 0.00041 -3.13079
D8 0.02908 0.00000 0.00114 -0.00022 0.00091 0.02999
D9 -1.38694 0.00004 0.00150 0.00184 0.00334 -1.38360
D10 0.80119 0.00000 0.00069 0.00178 0.00247 0.80366
D11 2.85360 0.00000 0.00175 0.00128 0.00303 2.85663
D12 0.75977 0.00004 0.00144 0.00206 0.00350 0.76326
D13 2.94790 0.00000 0.00063 0.00200 0.00263 2.95052
D14 -1.28288 0.00000 0.00169 0.00150 0.00319 -1.27969
D15 2.87387 0.00004 0.00143 0.00167 0.00310 2.87697
D16 -1.22119 0.00000 0.00061 0.00162 0.00223 -1.21896
D17 0.83122 0.00000 0.00167 0.00112 0.00279 0.83401
D18 -2.02479 0.00004 0.01825 0.00337 0.02161 -2.00317
D19 1.31092 0.00006 -0.00010 0.00061 0.00051 1.31143
D20 2.14327 -0.00001 0.01796 0.00335 0.02131 2.16458
D21 -0.80421 0.00001 -0.00039 0.00060 0.00021 -0.80400
D22 0.03276 -0.00002 0.01822 0.00335 0.02157 0.05433
D23 -2.91473 0.00000 -0.00012 0.00059 0.00047 -2.91426
D24 1.09675 0.00001 -0.00313 0.00147 -0.00167 1.09508
D25 -1.06862 0.00002 -0.00259 0.00168 -0.00091 -1.06953
D26 -3.09772 0.00003 -0.00354 0.00187 -0.00167 -3.09940
D27 -0.15435 0.00001 0.01838 0.01456 0.03294 -0.12141
D28 1.92366 0.00004 0.01927 0.01537 0.03465 1.95831
D29 -2.24998 0.00003 0.01930 0.01529 0.03459 -2.21539
D30 3.00786 0.00004 0.01593 0.01377 0.02969 3.03755
D31 -1.19731 0.00007 0.01682 0.01458 0.03140 -1.16591
D32 0.91223 0.00006 0.01685 0.01449 0.03134 0.94357
D33 -3.09507 0.00003 -0.00986 0.00028 -0.00959 -3.10466
D34 -0.15460 0.00002 0.00902 0.00321 0.01224 -0.14236
D35 0.06689 0.00006 -0.01228 -0.00050 -0.01279 0.05409
D36 3.00736 0.00006 0.00660 0.00242 0.00904 3.01639
RMS Force 0.000113 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.301509 -0.881098 0.805253
2 6 0 -4.728467 -0.332307 0.767845
3 6 0 -5.683174 -1.509852 1.005736
4 8 0 -2.719290 -1.592799 -0.017310
5 8 0 -2.621450 -0.533246 1.927253
6 16 0 -5.983331 -2.538333 -0.398862
7 6 0 -5.221702 1.730474 -0.504446
8 6 0 -5.510263 2.325594 -1.859449
9 8 0 -5.187091 2.423497 0.529938
10 7 0 -4.972645 0.366860 -0.459365
11 1 0 -4.835496 0.398084 1.633177
12 1 0 -5.299823 -2.109137 1.866475
13 1 0 -6.693903 -1.112004 1.279833
14 1 0 -1.720791 -0.898639 1.894759
15 1 0 -4.752318 -2.997136 -0.607817
16 1 0 -5.795773 3.397517 -1.724246
17 1 0 -4.597731 2.270450 -2.501578
18 1 0 -6.346373 1.786231 -2.365822
19 1 0 -5.107070 -0.194458 -1.271075
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529308 0.000000
3 C 2.471408 1.534494 0.000000
4 O 1.233737 2.498420 3.136576 0.000000
5 O 1.357338 2.413323 3.343218 2.216654 0.000000
6 S 3.374684 2.793285 1.766568 3.419588 4.553398
7 C 3.496107 2.473271 3.604625 4.188497 4.218874
8 C 4.718274 3.818156 4.790599 5.151389 5.554937
9 O 3.814652 2.803817 3.992959 4.745541 4.156601
10 N 2.439131 1.433353 2.484637 3.018822 3.469043
11 H 2.162148 1.137421 2.180014 3.341564 2.419888
12 H 2.574399 2.165770 1.116679 3.236418 3.108184
13 H 3.433203 2.175545 1.120262 4.208478 4.164011
14 H 1.919896 3.261409 4.106632 2.266025 0.972500
15 H 2.929032 2.999055 2.383707 2.540484 4.127703
16 H 5.561139 4.610992 5.616739 6.105869 6.233833
17 H 4.748430 4.180976 5.269736 4.962341 5.601870
18 H 5.142137 4.114085 4.761450 5.485352 6.138854
19 H 2.835959 2.078349 2.691845 3.037890 4.064774
6 7 8 9 10
6 S 0.000000
7 C 4.337504 0.000000
8 C 5.100481 1.507803 0.000000
9 O 5.110423 1.245564 2.413131 0.000000
10 N 3.076572 1.386905 2.466963 2.292262 0.000000
11 H 3.750900 2.548303 4.045868 2.333035 2.097264
12 H 2.404817 4.513311 5.796002 4.726924 3.412791
13 H 2.314594 3.664793 4.803455 3.915685 2.859122
14 H 5.110631 4.992474 6.232966 4.991449 4.209269
15 H 1.330247 4.751979 5.520193 5.555788 3.374471
16 H 6.084911 2.143946 1.117504 2.529932 3.385608
17 H 5.428232 2.160891 1.117177 3.092064 2.816886
18 H 4.764724 2.175481 1.116426 3.183626 2.745236
19 H 2.649970 2.075144 2.619048 3.178638 0.996002
11 12 13 14 15
11 H 0.000000
12 H 2.560505 0.000000
13 H 2.420515 1.811597 0.000000
14 H 3.383978 3.778303 5.015526 0.000000
15 H 4.068967 2.685223 3.299500 4.456089 0.000000
16 H 4.603371 6.592608 5.492441 6.939715 6.574710
17 H 4.545161 6.225239 5.489444 6.135772 5.599794
18 H 4.494630 5.846495 4.670262 6.837916 5.339682
19 H 2.976498 3.680676 3.141188 4.688845 2.901856
16 17 18 19
16 H 0.000000
17 H 1.819293 0.000000
18 H 1.819622 1.819518 0.000000
19 H 3.685371 2.801666 2.580208 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.007905 1.317213 0.295375
2 6 0 -0.205917 0.317505 -0.539000
3 6 0 -1.193487 -0.715034 -1.098679
4 8 0 -1.550317 1.157806 1.391954
5 8 0 -1.137884 2.530623 -0.298852
6 16 0 -1.693594 -1.976587 0.032311
7 6 0 2.191225 -0.049189 -0.052878
8 6 0 3.196656 -0.758936 0.818234
9 8 0 2.535313 0.708224 -0.979894
10 7 0 0.851523 -0.260285 0.237196
11 1 0 0.249518 0.888990 -1.410613
12 1 0 -2.078374 -0.172651 -1.510707
13 1 0 -0.703730 -1.272526 -1.937921
14 1 0 -1.645687 3.127980 0.276523
15 1 0 -2.302033 -1.228014 0.948279
16 1 0 4.217870 -0.581870 0.400401
17 1 0 3.153575 -0.352510 1.857967
18 1 0 2.999455 -1.857432 0.846976
19 1 0 0.585916 -0.947155 0.907780
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4338D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000142570 -0.000075214 -0.000014165
2 6 -0.000107889 -0.000245272 0.000125911
3 6 0.000013411 -0.000098118 -0.000351526
4 8 -0.000083490 0.000095815 0.000129978
5 8 0.000240447 -0.000019670 0.000096586
6 16 0.000174401 0.000079158 0.000130558
7 6 -0.000265276 0.000353835 0.000115621
8 6 0.000017946 0.000087817 0.000002888
9 8 0.000043611 -0.000037775 -0.000146681
10 7 0.000173381 -0.000129852 -0.000145548
11 1 0.000053252 0.000023267 0.000006773
12 1 0.000006932 -0.000040880 0.000109988
13 1 -0.000097010 -0.000016126 0.000059081
14 1 -0.000122920 -0.000006247 -0.000019216
15 1 -0.000147920 0.000062171 0.000055953
16 1 0.000032435 -0.000004132 -0.000012600
17 1 -0.000029015 -0.000020908 -0.000038394
18 1 -0.000021989 -0.000000723 0.000043585
19 1 -0.000022878 -0.000007147 -0.000148792
-------------------------------------------------------------------
Berny optimization.
46
DE= -6.58D-06 DEPred=-4.91D-06 R= 1.34D+00
ITU= 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0 -1
ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00040 0.00073 0.00228 0.00302 0.00529
Eigenvalues --- 0.00609 0.02184 0.02388 0.03504 0.03928
Eigenvalues --- 0.04685 0.05500 0.05679 0.05987 0.07033
Eigenvalues --- 0.07261 0.07485 0.11866 0.13483 0.15666
Eigenvalues --- 0.15972 0.15986 0.16099 0.16768 0.17286
Eigenvalues --- 0.19268 0.20269 0.20750 0.21894 0.23635
Eigenvalues --- 0.24898 0.25861 0.26300 0.26658 0.27046
Eigenvalues --- 0.32219 0.32280 0.32293 0.32356 0.32595
Eigenvalues --- 0.33534 0.35432 0.42133 0.44211 0.46550
Eigenvalues --- 0.52468 0.57444 0.65835 0.99049 1.13876
-0.08973
R1 2.88997 0.00017 0.00002 -0.00002 0.00000 2.88997
R2 2.33142 -0.00018 -0.00009 -0.00010 -0.00019 2.33124
R3 2.56500 0.00012 -0.00006 0.00031 0.00025 2.56525
R4 2.89977 0.00004 -0.00025 0.00008 -0.00017 2.89960
R5 2.70864 0.00041 0.00047 -0.00014 0.00034 2.70898
R6 2.14941 0.00002 0.00007 0.00006 0.00013 2.14955
R7 3.33833 -0.00024 0.00000 -0.00065 -0.00065 3.33767
R8 2.11022 0.00011 -0.00003 0.00031 0.00028 2.11050
R9 2.11699 0.00010 0.00012 0.00006 0.00018 2.11716
R10 1.83776 -0.00011 -0.00013 -0.00002 -0.00015 1.83761
R11 2.51380 -0.00017 -0.00021 -0.00042 -0.00063 2.51317
R12 2.84934 0.00003 0.00024 -0.00027 -0.00003 2.84931
R13 2.35377 -0.00014 -0.00006 -0.00002 -0.00007 2.35370
R14 2.62087 0.00041 0.00055 -0.00009 0.00046 2.62133
R15 2.11178 -0.00001 -0.00003 -0.00001 -0.00004 2.11174
R16 2.11116 0.00000 -0.00007 -0.00012 -0.00019 2.11097
R17 2.10974 0.00000 0.00010 0.00004 0.00014 2.10988
R18 1.88217 0.00013 0.00031 -0.00018 0.00013 1.88230
A1 2.25368 -0.00009 0.00017 -0.00001 0.00016 2.25384
A2 1.97768 0.00019 -0.00035 0.00021 -0.00014 1.97754
A3 2.05164 -0.00010 0.00018 -0.00022 -0.00004 2.05160
A4 1.87691 -0.00004 0.00032 -0.00013 0.00019 1.87710
A5 1.93364 0.00015 -0.00036 0.00105 0.00069 1.93433
A6 1.87510 -0.00006 0.00019 -0.00069 -0.00050 1.87459
A7 1.98347 -0.00007 0.00019 -0.00051 -0.00032 1.98315
A8 1.89261 0.00005 0.00008 0.00014 0.00022 1.89283
A9 1.89875 -0.00003 -0.00041 0.00011 -0.00030 1.89846
A10 2.01442 -0.00002 0.00009 -0.00001 0.00008 2.01449
A11 1.89414 0.00000 -0.00021 0.00015 -0.00007 1.89408
A12 1.90364 0.00005 -0.00015 0.00009 -0.00006 1.90358
A13 1.93773 0.00001 -0.00026 0.00023 -0.00003 1.93770
A14 1.82141 -0.00001 0.00049 -0.00025 0.00024 1.82165
A15 1.88781 -0.00004 0.00006 -0.00023 -0.00017 1.88764
A16 1.91782 -0.00008 -0.00015 0.00004 -0.00011 1.91771
A17 1.74006 -0.00007 -0.00020 -0.00006 -0.00026 1.73980
A18 2.13177 -0.00007 -0.00008 0.00008 0.00000 2.13177
A19 2.03940 0.00005 -0.00017 -0.00009 -0.00025 2.03915
A20 2.11188 0.00002 0.00026 0.00002 0.00028 2.11216
A21 1.89522 0.00002 0.00016 -0.00007 0.00009 1.89532
A22 1.91849 0.00006 0.00182 0.00106 0.00287 1.92136
A23 1.93933 -0.00007 -0.00204 -0.00118 -0.00322 1.93611
A24 1.90242 -0.00002 0.00020 0.00011 0.00030 1.90272
A25 1.90387 0.00001 -0.00008 0.00004 -0.00004 1.90383
A26 1.90412 0.00000 -0.00003 0.00005 0.00002 1.90414
A27 2.13888 0.00000 0.00040 0.00011 0.00062 2.13949
A28 2.03292 0.00006 0.00052 0.00032 0.00095 2.03387
A29 2.09830 -0.00007 -0.00004 0.00026 0.00033 2.09863
D1 1.24625 -0.00002 0.00541 0.00365 0.00906 1.25530
D2 -0.93093 0.00000 0.00518 0.00370 0.00888 -0.92205
D3 -3.00280 -0.00001 0.00576 0.00339 0.00916 -2.99365
D4 -1.87342 0.00001 0.00520 0.00464 0.00984 -1.86358
D5 2.23259 0.00003 0.00497 0.00469 0.00966 2.24225
D6 0.16072 0.00002 0.00556 0.00438 0.00994 0.17065
D7 -3.13079 -0.00004 0.00028 -0.00119 -0.00091 -3.13169
D8 0.02999 -0.00002 0.00010 -0.00033 -0.00022 0.02977
D9 -1.38360 -0.00005 0.00169 -0.00160 0.00008 -1.38351
D10 0.80366 -0.00005 0.00124 -0.00119 0.00005 0.80371
D11 2.85663 -0.00006 0.00111 -0.00133 -0.00023 2.85641
D12 0.76326 0.00006 0.00159 -0.00070 0.00089 0.76415
D13 2.95052 0.00007 0.00114 -0.00029 0.00085 2.95138
D14 -1.27969 0.00005 0.00101 -0.00044 0.00058 -1.27911
D15 2.87697 0.00002 0.00125 -0.00079 0.00046 2.87742
D16 -1.21896 0.00002 0.00080 -0.00038 0.00042 -1.21854
D17 0.83401 0.00000 0.00067 -0.00052 0.00015 0.83416
D18 -2.00317 -0.00003 0.01082 0.00130 0.01213 -1.99104
D19 1.31143 0.00003 0.00246 -0.00324 -0.00078 1.31065
D20 2.16458 -0.00003 0.01052 0.00107 0.01159 2.17618
D21 -0.80400 0.00003 0.00217 -0.00348 -0.00131 -0.80531
D22 0.05433 -0.00003 0.01059 0.00114 0.01173 0.06606
D23 -2.91426 0.00003 0.00223 -0.00340 -0.00117 -2.91543
D24 1.09508 -0.00001 0.00083 -0.00051 0.00033 1.09540
D25 -1.06953 -0.00001 0.00127 -0.00089 0.00038 -1.06915
D26 -3.09940 0.00004 0.00104 -0.00058 0.00046 -3.09894
D27 -0.12141 0.00001 0.02546 0.01246 0.03792 -0.08349
D28 1.95831 0.00003 0.02687 0.01317 0.04003 1.99834
D29 -2.21539 0.00002 0.02671 0.01317 0.03987 -2.17552
D30 3.03755 0.00003 0.02416 0.01148 0.03564 3.07319
D31 -1.16591 0.00006 0.02556 0.01219 0.03776 -1.12816
D32 0.94357 0.00005 0.02540 0.01219 0.03759 0.98116
D33 -3.10466 0.00008 -0.00313 0.00155 -0.00157 -3.10623
D34 -0.14236 0.00004 0.00562 0.00626 0.01187 -0.13049
D35 0.05409 0.00011 -0.00442 0.00059 -0.00381 0.05028
D36 3.01639 0.00007 0.00433 0.00530 0.00962 3.02601
RMS Force 0.000096 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.302129 -0.875473 0.806021
2 6 0 -4.731470 -0.332983 0.767670
3 6 0 -5.681344 -1.514667 1.003787
4 8 0 -2.713069 -1.576823 -0.020404
5 8 0 -2.628768 -0.535475 1.934610
6 16 0 -5.975701 -2.543361 -0.401446
7 6 0 -5.220188 1.731611 -0.504950
8 6 0 -5.510636 2.326220 -1.859759
9 8 0 -5.180164 2.425632 0.528523
10 7 0 -4.978477 0.366460 -0.459026
11 1 0 -4.841974 0.396332 1.633566
12 1 0 -5.296205 -2.112938 1.864625
13 1 0 -6.694015 -1.121210 1.277438
14 1 0 -1.726599 -0.896985 1.902923
15 1 0 -4.742824 -2.996853 -0.608878
16 1 0 -5.753327 3.409165 -1.728986
17 1 0 -4.614940 2.231115 -2.520475
18 1 0 -6.377011 1.813765 -2.342834
19 1 0 -5.109360 -0.193832 -1.272105
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529308 0.000000
3 C 2.471507 1.534402 0.000000
4 O 1.233637 2.498427 3.140619 0.000000
5 O 1.357471 2.413319 3.338184 2.216663 0.000000
6 S 3.374584 2.792976 1.766221 3.424055 4.548706
7 C 3.492060 2.474057 3.609331 4.179255 4.219786
8 C 4.715371 3.818618 4.793897 5.142310 5.558031
9 O 3.808059 2.805080 4.000377 4.733659 4.153897
10 N 2.439853 1.433532 2.484448 3.016754 3.473343
11 H 2.161815 1.137492 2.180156 3.340837 2.420160
12 H 2.574550 2.165751 1.116827 3.242429 3.099760
13 H 3.433295 2.175488 1.120355 4.211877 4.159471
14 H 1.919883 3.261310 4.102436 2.265942 0.972420
15 H 2.928788 2.998536 2.382936 2.546113 4.122736
16 H 5.549122 4.613150 5.631815 6.084611 6.224547
17 H 4.737081 4.171340 5.252478 4.936381 5.607735
18 H 5.157731 4.122083 4.770983 5.505837 6.153437
19 H 2.837133 2.079146 2.692853 3.036713 4.068548
6 7 8 9 10
6 S 0.000000
7 C 4.342453 0.000000
8 C 5.104486 1.507789 0.000000
9 O 5.117481 1.245526 2.413087 0.000000
10 N 3.076496 1.387146 2.466963 2.292624 0.000000
11 H 3.750788 2.549366 4.046591 2.335284 2.097252
12 H 2.404591 4.516771 5.798547 4.732574 3.412875
13 H 2.314550 3.672555 4.809071 3.928449 2.858591
14 H 5.106421 4.991246 6.234241 4.985566 4.213051
15 H 1.329912 4.753636 5.521716 5.557724 3.374887
16 H 6.102817 2.143988 1.117483 2.528280 3.386923
17 H 5.397923 2.162908 1.117078 3.107042 2.803332
18 H 4.786918 2.173202 1.116502 3.170413 2.756687
19 H 2.651203 2.075607 2.618592 3.179445 0.996070
11 12 13 14 15
11 H 0.000000
12 H 2.560498 0.000000
13 H 2.420706 1.811680 0.000000
14 H 3.383900 3.771220 5.011659 0.000000
15 H 4.068426 2.684354 3.298995 4.451540 0.000000
16 H 4.605918 6.604288 5.517950 6.924465 6.581248
17 H 4.546871 6.209994 5.475836 6.139542 5.567963
18 H 4.491905 5.855753 4.671289 6.855724 5.368353
19 H 2.977031 3.681977 3.141868 4.692366 2.903643
16 17 18 19
16 H 0.000000
17 H 1.819391 0.000000
18 H 1.819641 1.819514 0.000000
19 H 3.688498 2.771867 2.604582 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.000460 1.318710 0.297234
2 6 0 -0.205959 0.315672 -0.540301
3 6 0 -1.200028 -0.711662 -1.097797
4 8 0 -1.533014 1.163898 1.399177
5 8 0 -1.136561 2.529483 -0.301291
6 16 0 -1.702901 -1.971398 0.033450
7 6 0 2.191723 -0.052773 -0.054167
8 6 0 3.196196 -0.768563 0.813073
9 8 0 2.536807 0.711052 -0.975482
10 7 0 0.851535 -0.268324 0.231498
11 1 0 0.249503 0.886080 -1.412697
12 1 0 -2.083589 -0.164615 -1.506897
13 1 0 -0.715393 -1.270697 -1.939108
14 1 0 -1.639822 3.128878 0.275818
15 1 0 -2.305260 -1.220538 0.951078
16 1 0 4.220878 -0.556135 0.421064
17 1 0 3.125574 -0.400706 1.865478
18 1 0 3.021345 -1.871199 0.798980
19 1 0 0.585746 -0.954215 0.903112
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3059D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000047423 -0.000050195 0.000178389
2 6 -0.000125553 0.000085598 -0.000102330
3 6 0.000013161 -0.000055992 -0.000210154
4 8 0.000006858 0.000006031 0.000010175
5 8 0.000157922 -0.000030042 0.000019612
6 16 0.000102600 0.000028158 0.000053359
7 6 -0.000142436 -0.000007151 0.000137751
8 6 0.000009658 0.000026134 -0.000020459
9 8 0.000037363 -0.000115189 -0.000094880
10 7 0.000135104 0.000076098 -0.000018778
11 1 0.000032191 -0.000001863 -0.000033843
12 1 -0.000008470 0.000017243 0.000064722
13 1 -0.000055105 -0.000033889 0.000037739
14 1 -0.000063778 -0.000008496 -0.000020239
15 1 -0.000085254 0.000030886 0.000020840
16 1 0.000021217 -0.000000457 -0.000010553
17 1 -0.000021851 -0.000003347 -0.000034474
18 1 -0.000024342 -0.000002245 0.000020450
19 1 -0.000036709 0.000038717 0.000002670
-------------------------------------------------------------------
Berny optimization.
46 47
DE= -6.46D-06 DEPred=-2.86D-06 R= 2.26D+00
ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1 0
ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00038 0.00057 0.00218 0.00303 0.00502
Eigenvalues --- 0.00612 0.01702 0.02385 0.03541 0.03933
Eigenvalues --- 0.04696 0.05504 0.05681 0.05955 0.07034
Eigenvalues --- 0.07272 0.07460 0.11859 0.13513 0.15562
Eigenvalues --- 0.15971 0.15986 0.16120 0.16768 0.17309
Eigenvalues --- 0.19317 0.20263 0.20769 0.22141 0.23563
Eigenvalues --- 0.24959 0.25141 0.26095 0.26450 0.27297
Eigenvalues --- 0.32220 0.32271 0.32283 0.32395 0.32428
Eigenvalues --- 0.33374 0.35529 0.41384 0.44241 0.46561
Eigenvalues --- 0.52297 0.57421 0.65474 0.97827 1.12196
0.06961
R1 2.88997 0.00017 -0.00001 0.00024 0.00023 2.89020
R2 2.33124 -0.00001 -0.00022 0.00015 -0.00007 2.33116
R3 2.56525 0.00004 0.00016 -0.00007 0.00009 2.56534
R4 2.89960 0.00003 -0.00001 0.00002 0.00002 2.89962
R5 2.70898 0.00003 0.00055 0.00002 0.00058 2.70956
R6 2.14955 -0.00003 0.00008 -0.00009 -0.00001 2.14954
R7 3.33767 -0.00010 -0.00103 0.00031 -0.00072 3.33695
R8 2.11050 0.00004 0.00046 -0.00023 0.00023 2.11073
R9 2.11716 0.00005 0.00031 -0.00009 0.00022 2.11738
R10 1.83761 -0.00006 -0.00025 0.00008 -0.00017 1.83744
R11 2.51317 -0.00009 -0.00097 0.00017 -0.00079 2.51238
R12 2.84931 0.00005 0.00013 0.00003 0.00016 2.84947
R13 2.35370 -0.00014 -0.00015 -0.00001 -0.00016 2.35354
R14 2.62133 -0.00008 0.00083 -0.00010 0.00073 2.62206
R15 2.11174 -0.00001 -0.00006 0.00002 -0.00004 2.11170
R16 2.11097 0.00000 -0.00012 -0.00004 -0.00015 2.11082
R17 2.10988 0.00001 0.00011 0.00007 0.00018 2.11007
R18 1.88230 -0.00002 0.00030 0.00000 0.00030 1.88260
A1 2.25384 -0.00008 -0.00020 -0.00012 -0.00032 2.25352
A2 1.97754 0.00019 0.00041 0.00015 0.00056 1.97809
A3 2.05160 -0.00011 -0.00023 -0.00001 -0.00024 2.05136
A4 1.87710 -0.00010 0.00012 -0.00019 -0.00007 1.87704
A5 1.93433 0.00018 0.00074 -0.00030 0.00044 1.93477
A6 1.87459 -0.00003 -0.00071 0.00047 -0.00024 1.87435
A7 1.98315 -0.00008 -0.00006 0.00000 -0.00006 1.98309
A8 1.89283 0.00007 0.00044 -0.00025 0.00018 1.89301
A9 1.89846 -0.00004 -0.00057 0.00030 -0.00027 1.89819
A10 2.01449 -0.00002 0.00012 0.00022 0.00034 2.01483
A11 1.89408 -0.00002 -0.00014 -0.00020 -0.00034 1.89374
A12 1.90358 0.00006 0.00019 0.00000 0.00019 1.90377
A13 1.93770 0.00003 0.00009 0.00029 0.00038 1.93808
A14 1.82165 -0.00002 0.00033 -0.00024 0.00009 1.82174
A15 1.88764 -0.00004 -0.00063 -0.00009 -0.00072 1.88692
A16 1.91771 -0.00006 -0.00045 -0.00003 -0.00048 1.91723
A17 1.73980 -0.00001 -0.00028 0.00026 -0.00003 1.73977
A18 2.13177 0.00004 -0.00010 0.00013 0.00003 2.13181
A19 2.03915 0.00004 -0.00006 -0.00011 -0.00017 2.03899
A20 2.11216 -0.00008 0.00016 -0.00002 0.00014 2.11230
A21 1.89532 0.00001 0.00013 0.00002 0.00015 1.89546
A22 1.92136 0.00006 0.00232 0.00077 0.00309 1.92445
A23 1.93611 -0.00004 -0.00256 -0.00069 -0.00325 1.93286
A24 1.90272 -0.00002 0.00019 -0.00002 0.00017 1.90288
A25 1.90383 0.00000 -0.00004 -0.00004 -0.00008 1.90374
A26 1.90414 -0.00001 -0.00002 -0.00003 -0.00005 1.90409
A27 2.13949 -0.00007 -0.00016 0.00004 0.00004 2.13954
A28 2.03387 0.00006 0.00052 -0.00014 0.00054 2.03441
A29 2.09863 0.00000 -0.00056 -0.00042 -0.00082 2.09781
D1 1.25530 -0.00002 -0.00035 0.00077 0.00042 1.25573
D2 -0.92205 0.00003 -0.00084 0.00110 0.00026 -0.92179
D3 -2.99365 -0.00001 -0.00014 0.00062 0.00048 -2.99317
D4 -1.86358 -0.00002 0.00065 -0.00026 0.00039 -1.86319
D5 2.24225 0.00003 0.00016 0.00007 0.00022 2.24247
D6 0.17065 0.00000 0.00086 -0.00041 0.00044 0.17110
D7 -3.13169 -0.00002 -0.00164 0.00104 -0.00060 -3.13229
D8 0.02977 -0.00001 -0.00076 0.00014 -0.00062 0.02914
D9 -1.38351 -0.00004 0.00038 0.00116 0.00154 -1.38198
D10 0.80371 -0.00003 0.00048 0.00154 0.00202 0.80573
D11 2.85641 -0.00006 -0.00025 0.00133 0.00108 2.85748
D12 0.76415 0.00006 0.00138 0.00063 0.00201 0.76617
D13 2.95138 0.00007 0.00148 0.00102 0.00250 2.95387
D14 -1.27911 0.00005 0.00075 0.00080 0.00155 -1.27756
D15 2.87742 0.00001 0.00093 0.00083 0.00176 2.87919
D16 -1.21854 0.00002 0.00102 0.00122 0.00225 -1.21629
D17 0.83416 0.00000 0.00030 0.00100 0.00130 0.83546
D18 -1.99104 -0.00007 0.00282 -0.00503 -0.00221 -1.99325
D19 1.31065 0.00000 0.00076 -0.00127 -0.00050 1.31015
D20 2.17618 -0.00003 0.00215 -0.00456 -0.00240 2.17377
D21 -0.80531 0.00005 0.00009 -0.00079 -0.00070 -0.80601
D22 0.06606 -0.00003 0.00204 -0.00445 -0.00241 0.06365
D23 -2.91543 0.00005 -0.00002 -0.00068 -0.00070 -2.91613
D24 1.09540 -0.00002 0.00224 -0.00044 0.00180 1.09720
D25 -1.06915 0.00000 0.00226 -0.00058 0.00168 -1.06747
D26 -3.09894 0.00003 0.00277 -0.00048 0.00229 -3.09665
D27 -0.08349 0.00001 0.02957 0.00764 0.03721 -0.04628
D28 1.99834 0.00002 0.03125 0.00808 0.03933 2.03768
D29 -2.17552 0.00002 0.03109 0.00811 0.03919 -2.13633
D30 3.07319 0.00001 0.02873 0.00768 0.03641 3.10960
D31 -1.12816 0.00003 0.03041 0.00812 0.03853 -1.08963
D32 0.98116 0.00003 0.03025 0.00814 0.03839 1.01955
D33 -3.10623 0.00009 0.00457 0.00169 0.00627 -3.09996
D34 -0.13049 0.00002 0.00682 -0.00219 0.00462 -0.12587
D35 0.05028 0.00010 0.00374 0.00172 0.00547 0.05575
D36 3.02601 0.00002 0.00599 -0.00215 0.00383 3.02984
RMS Force 0.000059 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.301008 -0.874823 0.809340
2 6 0 -4.730618 -0.333005 0.766901
3 6 0 -5.680535 -1.515428 0.999173
4 8 0 -2.709201 -1.574903 -0.016141
5 8 0 -2.630897 -0.536075 1.940294
6 16 0 -5.968283 -2.544778 -0.406468
7 6 0 -5.219878 1.732638 -0.505050
8 6 0 -5.514806 2.326712 -1.859220
9 8 0 -5.180048 2.426432 0.528479
10 7 0 -4.974718 0.367676 -0.460027
11 1 0 -4.843941 0.395609 1.633019
12 1 0 -5.298564 -2.112741 1.862244
13 1 0 -6.694755 -1.122914 1.268887
14 1 0 -1.728887 -0.897900 1.910504
15 1 0 -4.735046 -2.999125 -0.607085
16 1 0 -5.722465 3.417366 -1.732443
17 1 0 -4.636131 2.199692 -2.537070
18 1 0 -6.405862 1.836767 -2.320486
19 1 0 -5.102556 -0.191500 -1.274552
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529429 0.000000
3 C 2.471550 1.534411 0.000000
4 O 1.233599 2.498318 3.140577 0.000000
5 O 1.357518 2.413902 3.338433 2.216513 0.000000
6 S 3.373617 2.792946 1.765839 3.422664 4.547563
7 C 3.494071 2.474694 3.608992 4.181190 4.222510
8 C 4.719316 3.819104 4.791651 5.146937 5.563164
9 O 3.808932 2.805945 4.001288 4.734171 4.155460
10 N 2.440574 1.433837 2.484657 3.017153 3.474450
11 H 2.161732 1.137488 2.180301 3.340622 2.420747
12 H 2.575126 2.165595 1.116949 3.243825 3.099744
13 H 3.433693 2.175725 1.120471 4.211915 4.160542
14 H 1.919547 3.261492 4.102120 2.265239 0.972330
15 H 2.928375 2.999342 2.382303 2.545913 4.121068
16 H 5.544999 4.614733 5.638790 6.078504 6.219043
17 H 4.736418 4.164097 5.234301 4.931096 5.617132
18 H 5.175776 4.128718 4.773201 5.533064 6.167251
19 H 2.838153 2.079877 2.693821 3.037359 4.069775
6 7 8 9 10
6 S 0.000000
7 C 4.343514 0.000000
8 C 5.103679 1.507874 0.000000
9 O 5.119411 1.245440 2.413113 0.000000
10 N 3.077730 1.387534 2.467238 2.292986 0.000000
11 H 3.750937 2.549571 4.046598 2.336070 2.097313
12 H 2.404627 4.516327 5.796964 4.732554 3.413251
13 H 2.314362 3.671007 4.803879 3.929428 2.858238
14 H 5.104219 4.994161 6.240363 4.987153 4.213848
15 H 1.329493 4.757630 5.526338 5.560953 3.378522
16 H 6.112757 2.144155 1.117462 2.527437 3.388036
17 H 5.368807 2.165180 1.116998 3.121673 2.790167
18 H 4.801341 2.170993 1.116599 3.157044 2.769064
19 H 2.653482 2.075621 2.617858 3.179701 0.996229
11 12 13 14 15
11 H 0.000000
12 H 2.559501 0.000000
13 H 2.421573 1.811403 0.000000
14 H 3.384335 3.771043 5.012200 0.000000
15 H 4.068678 2.683433 3.298469 4.448640 0.000000
16 H 4.607511 6.609354 5.528786 6.916738 6.588838
17 H 4.548356 6.195955 5.455543 6.150452 5.546379
18 H 4.488512 5.858323 4.661198 6.874139 5.395667
19 H 2.977507 3.683622 3.141928 4.693104 2.909181
16 17 18 19
16 H 0.000000
17 H 1.819416 0.000000
18 H 1.819649 1.819497 0.000000
19 H 3.690240 2.743958 2.628013 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.003948 1.317157 0.297152
2 6 0 -0.205829 0.316057 -0.539484
3 6 0 -1.196708 -0.713713 -1.098188
4 8 0 -1.536991 1.160732 1.398588
5 8 0 -1.143158 2.527738 -0.301154
6 16 0 -1.699951 -1.973259 0.032510
7 6 0 2.192985 -0.048717 -0.052918
8 6 0 3.198197 -0.768693 0.810138
9 8 0 2.537279 0.718626 -0.971486
10 7 0 0.852708 -0.265607 0.233209
11 1 0 0.249212 0.887869 -1.411177
12 1 0 -2.080099 -0.168328 -1.510197
13 1 0 -0.709431 -1.272494 -1.938294
14 1 0 -1.649116 3.124907 0.275754
15 1 0 -2.307722 -1.223256 0.946656
16 1 0 4.224428 -0.524092 0.441707
17 1 0 3.103993 -0.436873 1.872543
18 1 0 3.045279 -1.873522 0.757570
19 1 0 0.588499 -0.952142 0.905024
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.8402D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000105363 0.000068771 0.000129868
2 6 -0.000087218 0.000273133 -0.000320520
3 6 0.000002279 0.000015177 -0.000010227
4 8 0.000055217 -0.000064052 -0.000059104
5 8 0.000008595 -0.000019255 -0.000024048
6 16 -0.000018506 0.000012956 0.000000026
7 6 0.000029520 -0.000378350 0.000067808
8 6 0.000023095 -0.000060239 0.000006250
9 8 -0.000004279 -0.000119660 -0.000007604
10 7 0.000083919 0.000232988 0.000073118
11 1 0.000019424 -0.000010104 -0.000046243
12 1 -0.000007377 0.000021084 0.000002660
13 1 0.000000410 -0.000020031 -0.000004270
14 1 0.000032091 -0.000008992 0.000017086
15 1 0.000020931 -0.000002787 -0.000024556
16 1 0.000011934 0.000000436 0.000004815
17 1 -0.000017159 0.000004551 -0.000008836
18 1 -0.000015162 -0.000002082 0.000010667
19 1 -0.000032351 0.000056457 0.000193109
-------------------------------------------------------------------
Berny optimization.
47 48
DE= -4.85D-06 DEPred=-2.63D-06 R= 1.84D+00
ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 1 1 -1
ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1
ITU= 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00037 0.00051 0.00188 0.00305 0.00472
Eigenvalues --- 0.00615 0.01349 0.02387 0.03558 0.03961
Eigenvalues --- 0.04701 0.05507 0.05687 0.05905 0.07050
Eigenvalues --- 0.07280 0.07451 0.11824 0.13449 0.15526
Eigenvalues --- 0.15985 0.16015 0.16163 0.16777 0.17329
Eigenvalues --- 0.19290 0.19986 0.20809 0.21915 0.23324
Eigenvalues --- 0.24856 0.25094 0.26064 0.26439 0.27629
Eigenvalues --- 0.32137 0.32226 0.32281 0.32312 0.32440
Eigenvalues --- 0.33392 0.35391 0.39985 0.44171 0.46574
Eigenvalues --- 0.52406 0.56542 0.65441 0.99969 1.12800
0.08252
R1 2.89020 0.00000 0.00007 -0.00016 -0.00009 2.89011
R2 2.33116 0.00010 -0.00004 0.00000 -0.00004 2.33112
R3 2.56534 0.00001 0.00007 -0.00003 0.00004 2.56538
R4 2.89962 -0.00002 0.00005 0.00004 0.00009 2.89971
R5 2.70956 -0.00043 0.00027 -0.00011 0.00016 2.70972
R6 2.14954 -0.00004 -0.00001 -0.00003 -0.00004 2.14950
R7 3.33695 0.00001 -0.00042 0.00013 -0.00029 3.33666
R8 2.11073 -0.00001 0.00016 -0.00002 0.00013 2.11086
R9 2.11738 -0.00001 0.00011 -0.00005 0.00007 2.11745
R10 1.83744 0.00003 -0.00009 0.00005 -0.00004 1.83740
R11 2.51238 0.00002 -0.00040 0.00022 -0.00018 2.51220
R12 2.84947 -0.00003 0.00000 -0.00006 -0.00006 2.84941
R13 2.35354 -0.00007 -0.00009 -0.00001 -0.00009 2.35345
R14 2.62206 -0.00055 0.00035 -0.00003 0.00032 2.62238
R15 2.11170 0.00000 -0.00003 0.00001 -0.00001 2.11169
R16 2.11082 -0.00001 -0.00004 -0.00005 -0.00009 2.11073
R17 2.11007 0.00001 0.00004 0.00004 0.00008 2.11014
R18 1.88260 -0.00019 0.00014 -0.00001 0.00013 1.88273
A1 2.25352 -0.00001 -0.00021 0.00022 0.00002 2.25354
A2 1.97809 0.00005 0.00037 -0.00026 0.00011 1.97820
A3 2.05136 -0.00004 -0.00016 0.00003 -0.00013 2.05124
A4 1.87704 -0.00004 -0.00008 0.00020 0.00012 1.87716
A5 1.93477 0.00010 0.00024 -0.00033 -0.00009 1.93469
A6 1.87435 -0.00002 -0.00018 -0.00015 -0.00033 1.87402
A7 1.98309 -0.00008 0.00001 0.00026 0.00028 1.98337
A8 1.89301 0.00005 0.00011 0.00000 0.00011 1.89312
A9 1.89819 -0.00001 -0.00012 -0.00001 -0.00012 1.89806
A10 2.01483 -0.00004 0.00015 -0.00011 0.00004 2.01487
A11 1.89374 -0.00001 -0.00009 0.00010 0.00002 1.89375
A12 1.90377 0.00004 0.00012 -0.00001 0.00011 1.90388
A13 1.93808 0.00004 0.00022 -0.00010 0.00012 1.93820
A14 1.82174 -0.00001 -0.00001 0.00000 -0.00001 1.82173
A15 1.88692 -0.00001 -0.00042 0.00012 -0.00031 1.88661
A16 1.91723 0.00003 -0.00021 0.00012 -0.00009 1.91714
A17 1.73977 0.00003 0.00000 0.00003 0.00003 1.73980
A18 2.13181 0.00011 -0.00002 0.00006 0.00005 2.13185
A19 2.03899 0.00000 -0.00002 -0.00005 -0.00007 2.03892
A20 2.11230 -0.00011 0.00003 -0.00002 0.00001 2.11232
A21 1.89546 -0.00001 0.00004 -0.00001 0.00003 1.89549
A22 1.92445 0.00003 0.00082 0.00054 0.00137 1.92582
A23 1.93286 -0.00002 -0.00087 -0.00053 -0.00140 1.93145
A24 1.90288 -0.00001 0.00004 -0.00001 0.00003 1.90291
A25 1.90374 0.00001 -0.00001 -0.00001 -0.00002 1.90373
A26 1.90409 0.00000 -0.00002 0.00002 0.00000 1.90410
A27 2.13954 -0.00012 -0.00023 -0.00033 -0.00053 2.13901
A28 2.03441 0.00001 0.00007 -0.00034 -0.00024 2.03417
A29 2.09781 0.00011 -0.00055 -0.00012 -0.00064 2.09717
D1 1.25573 -0.00003 -0.00203 -0.00383 -0.00585 1.24987
D2 -0.92179 0.00003 -0.00214 -0.00408 -0.00623 -0.92802
D3 -2.99317 -0.00001 -0.00203 -0.00380 -0.00583 -2.99900
D4 -1.86319 -0.00002 -0.00201 -0.00360 -0.00560 -1.86880
D5 2.24247 0.00004 -0.00212 -0.00385 -0.00598 2.23650
D6 0.17110 0.00000 -0.00201 -0.00357 -0.00558 0.16552
D7 -3.13229 -0.00001 -0.00048 -0.00006 -0.00054 -3.13283
D8 0.02914 0.00000 -0.00046 0.00014 -0.00032 0.02882
D9 -1.38198 -0.00003 -0.00010 -0.00095 -0.00105 -1.38302
D10 0.80573 -0.00002 0.00023 -0.00107 -0.00084 0.80489
D11 2.85748 -0.00002 -0.00026 -0.00088 -0.00114 2.85635
D12 0.76617 0.00001 0.00016 -0.00105 -0.00089 0.76528
D13 2.95387 0.00002 0.00049 -0.00118 -0.00068 2.95319
D14 -1.27756 0.00002 0.00000 -0.00098 -0.00098 -1.27853
D15 2.87919 -0.00001 0.00010 -0.00088 -0.00078 2.87840
D16 -1.21629 0.00000 0.00043 -0.00101 -0.00058 -1.21687
D17 0.83546 0.00000 -0.00006 -0.00081 -0.00087 0.83459
D18 -1.99325 -0.00006 -0.00435 -0.00420 -0.00855 -2.00180
D19 1.31015 0.00000 -0.00023 0.00136 0.00113 1.31128
D20 2.17377 -0.00002 -0.00444 -0.00440 -0.00884 2.16493
D21 -0.80601 0.00004 -0.00032 0.00116 0.00084 -0.80517
D22 0.06365 -0.00003 -0.00450 -0.00457 -0.00908 0.05458
D23 -2.91613 0.00003 -0.00038 0.00099 0.00061 -2.91553
D24 1.09720 -0.00002 0.00114 -0.00001 0.00113 1.09834
D25 -1.06747 -0.00001 0.00096 0.00002 0.00098 -1.06649
D26 -3.09665 -0.00001 0.00136 -0.00007 0.00128 -3.09536
D27 -0.04628 0.00001 0.00924 0.00618 0.01542 -0.03086
D28 2.03768 0.00002 0.00980 0.00648 0.01628 2.05396
D29 -2.13633 0.00002 0.00975 0.00652 0.01627 -2.12006
D30 3.10960 0.00000 0.00947 0.00624 0.01571 3.12531
D31 -1.08963 0.00000 0.01003 0.00655 0.01657 -1.07305
D32 1.01955 0.00001 0.00997 0.00658 0.01656 1.03611
D33 -3.09996 0.00006 0.00432 0.00183 0.00615 -3.09381
D34 -0.12587 -0.00002 0.00012 -0.00395 -0.00383 -0.12970
D35 0.05575 0.00004 0.00455 0.00189 0.00644 0.06219
D36 3.02984 -0.00003 0.00034 -0.00389 -0.00355 3.02630
RMS Force 0.000089 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.299415 -0.876868 0.812127
2 6 0 -4.728051 -0.332907 0.766231
3 6 0 -5.680487 -1.513807 0.996249
4 8 0 -2.708513 -1.582463 -0.009264
5 8 0 -2.629077 -0.533349 1.941532
6 16 0 -5.967814 -2.541735 -0.410327
7 6 0 -5.220593 1.732339 -0.504830
8 6 0 -5.517910 2.326221 -1.858525
9 8 0 -5.184981 2.425198 0.529420
10 7 0 -4.967882 0.368536 -0.461202
11 1 0 -4.841992 0.395850 1.632119
12 1 0 -5.301093 -2.112256 1.859762
13 1 0 -6.694488 -1.119746 1.264669
14 1 0 -1.727875 -0.897314 1.914080
15 1 0 -4.735460 -2.999324 -0.608359
16 1 0 -5.715527 3.418861 -1.732854
17 1 0 -4.645256 2.190255 -2.542313
18 1 0 -6.416364 1.842689 -2.312245
19 1 0 -5.095424 -0.190480 -1.275969
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529380 0.000000
3 C 2.471658 1.534459 0.000000
4 O 1.233577 2.498263 3.138215 0.000000
5 O 1.357539 2.413959 3.341550 2.216429 0.000000
6 S 3.374393 2.792887 1.765687 3.421125 4.551046
7 C 3.497608 2.474558 3.605857 4.188561 4.223030
8 C 4.723758 3.818925 4.787691 5.156577 5.564434
9 O 3.812993 2.805710 3.997400 4.741773 4.156886
10 N 2.440529 1.433922 2.484992 3.019171 3.472252
11 H 2.161421 1.137467 2.180411 3.340598 2.419946
12 H 2.574964 2.165703 1.117020 3.239662 3.104722
13 H 3.433702 2.175875 1.120505 4.210108 4.162880
14 H 1.919493 3.261467 4.104340 2.265024 0.972311
15 H 2.929988 2.999889 2.382143 2.544587 4.125509
16 H 5.546874 4.614791 5.637415 6.084910 6.216691
17 H 4.740338 4.161691 5.226203 4.939707 5.620308
18 H 5.183924 4.130452 4.770086 5.548292 6.171201
19 H 2.838472 2.079863 2.693783 3.039654 4.068506
6 7 8 9 10
6 S 0.000000
7 C 4.339929 0.000000
8 C 5.098695 1.507841 0.000000
9 O 5.115308 1.245390 2.413073 0.000000
10 N 3.077683 1.387705 2.467301 2.293103 0.000000
11 H 3.750796 2.548743 4.045713 2.334917 2.097280
12 H 2.404635 4.514276 5.794200 4.729881 3.413536
13 H 2.314243 3.665772 4.797225 3.922477 2.859158
14 H 5.107256 4.996527 6.244045 4.990786 4.212123
15 H 1.329399 4.757594 5.525991 5.560759 3.379076
16 H 6.110764 2.144145 1.117456 2.527198 3.388297
17 H 5.355955 2.166111 1.116950 3.127627 2.784560
18 H 4.800174 2.169976 1.116640 3.151299 2.774453
19 H 2.653074 2.075465 2.617566 3.179501 0.996300
11 12 13 14 15
11 H 0.000000
12 H 2.559920 0.000000
13 H 2.421527 1.811287 0.000000
14 H 3.383710 3.774509 5.013826 0.000000
15 H 4.069189 2.682993 3.298309 4.452719 0.000000
16 H 4.607027 6.608472 5.526524 6.915986 6.589243
17 H 4.548019 6.190314 5.445050 6.156592 5.538957
18 H 4.486647 5.855857 4.652708 6.881233 5.401274
19 H 2.977413 3.683521 3.142513 4.692165 2.909446
16 17 18 19
16 H 0.000000
17 H 1.819390 0.000000
18 H 1.819666 1.819494 0.000000
19 H 3.690612 2.733894 2.636765 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.011353 1.315386 0.296209
2 6 0 -0.206322 0.317541 -0.537597
3 6 0 -1.190768 -0.717238 -1.098546
4 8 0 -1.551425 1.155481 1.393691
5 8 0 -1.148688 2.527226 -0.300025
6 16 0 -1.689991 -1.979388 0.030792
7 6 0 2.193028 -0.042780 -0.051054
8 6 0 3.199554 -0.762475 0.810647
9 8 0 2.535825 0.723410 -0.971075
10 7 0 0.853075 -0.258382 0.238369
11 1 0 0.248342 0.891261 -1.408205
12 1 0 -2.076013 -0.176291 -1.512613
13 1 0 -0.698969 -1.273446 -1.937771
14 1 0 -1.659706 3.121940 0.274922
15 1 0 -2.304791 -1.232864 0.942945
16 1 0 4.225671 -0.506081 0.450019
17 1 0 3.097560 -0.442949 1.876048
18 1 0 3.055388 -1.867843 0.745359
19 1 0 0.590322 -0.946385 0.909358
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.7191D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000111440 0.000070296 0.000127049
2 6 -0.000076681 0.000278469 -0.000311359
3 6 0.000017898 0.000036589 0.000080616
4 8 0.000062237 -0.000084633 -0.000108169
5 8 -0.000036451 -0.000011999 -0.000036927
6 16 -0.000049418 0.000000019 -0.000028054
7 6 0.000072407 -0.000472054 0.000029892
8 6 0.000023633 -0.000059692 -0.000010611
9 8 -0.000014305 -0.000078995 0.000044083
10 7 0.000056948 0.000248424 0.000073939
11 1 -0.000016792 -0.000002500 -0.000016804
12 1 -0.000012836 0.000036198 -0.000038036
13 1 0.000023004 -0.000006554 -0.000016821
14 1 0.000052483 -0.000006177 0.000020265
15 1 0.000055724 -0.000016202 -0.000033736
16 1 0.000005141 0.000004708 0.000005618
17 1 -0.000007580 0.000004119 -0.000005707
18 1 -0.000012663 -0.000000173 0.000001077
19 1 -0.000031309 0.000060156 0.000223686
-------------------------------------------------------------------
Berny optimization.
47 48 49
DE= -1.85D-06 DEPred=-1.13D-06 R= 1.64D+00
ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 1 1
ITU= -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1
ITU= 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00034 0.00044 0.00144 0.00306 0.00427
Eigenvalues --- 0.00623 0.01462 0.02389 0.03585 0.03977
Eigenvalues --- 0.04696 0.05569 0.05690 0.05947 0.07118
Eigenvalues --- 0.07282 0.07450 0.11835 0.13435 0.15520
Eigenvalues --- 0.15986 0.16024 0.16094 0.16864 0.17353
Eigenvalues --- 0.19260 0.19791 0.20836 0.21696 0.23387
Eigenvalues --- 0.24882 0.25398 0.26071 0.26359 0.27500
Eigenvalues --- 0.32222 0.32258 0.32280 0.32314 0.32506
Eigenvalues --- 0.33428 0.35431 0.39579 0.44234 0.46661
Eigenvalues --- 0.52500 0.56265 0.65399 1.00393 1.13360
-0.23718
R1 2.89011 -0.00002 -0.00016 0.00012 -0.00003 2.89007
R2 2.33112 0.00015 0.00004 0.00001 0.00005 2.33117
R3 2.56538 -0.00001 -0.00012 0.00003 -0.00009 2.56529
R4 2.89971 -0.00007 0.00020 -0.00008 0.00013 2.89984
R5 2.70972 -0.00047 0.00000 0.00007 0.00008 2.70980
R6 2.14950 -0.00001 -0.00012 0.00014 0.00001 2.14952
R7 3.33666 0.00006 0.00002 -0.00002 0.00000 3.33667
R8 2.11086 -0.00005 0.00001 -0.00007 -0.00006 2.11081
R9 2.11745 -0.00003 -0.00002 -0.00002 -0.00003 2.11742
R10 1.83740 0.00005 0.00004 0.00000 0.00004 1.83745
R11 2.51220 0.00006 0.00014 0.00013 0.00027 2.51247
R12 2.84941 -0.00001 -0.00001 -0.00006 -0.00007 2.84934
R13 2.35345 -0.00001 -0.00009 0.00003 -0.00005 2.35339
R14 2.62238 -0.00061 0.00021 -0.00015 0.00006 2.62244
R15 2.11169 0.00000 0.00001 0.00000 0.00001 2.11170
R16 2.11073 0.00000 -0.00006 -0.00001 -0.00008 2.11066
R17 2.11014 0.00001 0.00007 0.00001 0.00008 2.11023
R18 1.88273 -0.00021 0.00012 -0.00007 0.00005 1.88278
A1 2.25354 -0.00003 0.00003 -0.00026 -0.00023 2.25330
A2 1.97820 0.00003 0.00008 0.00018 0.00026 1.97846
A3 2.05124 0.00000 -0.00012 0.00009 -0.00002 2.05122
A4 1.87716 -0.00002 0.00016 -0.00019 -0.00003 1.87713
A5 1.93469 0.00003 -0.00056 -0.00056 -0.00112 1.93357
A6 1.87402 0.00001 -0.00022 0.00064 0.00042 1.87444
A7 1.98337 -0.00005 0.00059 -0.00006 0.00054 1.98391
A8 1.89312 0.00002 0.00005 -0.00017 -0.00012 1.89300
A9 1.89806 0.00001 -0.00006 0.00038 0.00032 1.89838
A10 2.01487 -0.00006 -0.00003 -0.00018 -0.00021 2.01466
A11 1.89375 0.00000 0.00003 0.00021 0.00023 1.89399
A12 1.90388 0.00002 0.00018 -0.00007 0.00011 1.90399
A13 1.93820 0.00003 0.00011 0.00007 0.00017 1.93837
A14 1.82173 0.00001 -0.00007 -0.00011 -0.00018 1.82155
A15 1.88661 0.00000 -0.00023 0.00008 -0.00016 1.88646
A16 1.91714 0.00005 -0.00007 0.00007 0.00001 1.91715
A17 1.73980 0.00004 0.00016 -0.00005 0.00011 1.73991
A18 2.13185 0.00011 0.00010 -0.00002 0.00008 2.13193
A19 2.03892 -0.00001 0.00000 -0.00009 -0.00009 2.03883
A20 2.11232 -0.00009 -0.00012 0.00011 -0.00001 2.11231
A21 1.89549 -0.00001 0.00001 0.00002 0.00003 1.89552
A22 1.92582 0.00002 0.00097 0.00027 0.00125 1.92706
A23 1.93145 0.00000 -0.00086 -0.00037 -0.00123 1.93022
A24 1.90291 0.00000 -0.00009 0.00007 -0.00002 1.90289
A25 1.90373 0.00000 -0.00003 0.00000 -0.00002 1.90370
A26 1.90410 0.00000 -0.00001 0.00001 0.00000 1.90409
A27 2.13901 -0.00008 -0.00098 0.00006 -0.00104 2.13796
A28 2.03417 -0.00002 -0.00078 -0.00027 -0.00117 2.03299
A29 2.09717 0.00010 -0.00094 -0.00026 -0.00133 2.09584
D1 1.24987 -0.00003 -0.01263 0.00220 -0.01044 1.23944
D2 -0.92802 0.00004 -0.01312 0.00275 -0.01037 -0.93839
D3 -2.99900 0.00000 -0.01260 0.00222 -0.01037 -3.00937
D4 -1.86880 -0.00003 -0.01257 0.00166 -0.01091 -1.87970
D5 2.23650 0.00003 -0.01306 0.00222 -0.01084 2.22566
D6 0.16552 -0.00001 -0.01254 0.00169 -0.01084 0.15467
D7 -3.13283 0.00000 -0.00022 0.00041 0.00019 -3.13264
D8 0.02882 0.00000 -0.00016 -0.00006 -0.00022 0.02860
D9 -1.38302 0.00000 -0.00101 -0.00025 -0.00127 -1.38429
D10 0.80489 0.00000 -0.00087 -0.00013 -0.00100 0.80389
D11 2.85635 0.00001 -0.00103 0.00004 -0.00099 2.85536
D12 0.76528 -0.00001 -0.00122 -0.00114 -0.00236 0.76292
D13 2.95319 -0.00001 -0.00107 -0.00101 -0.00209 2.95111
D14 -1.27853 0.00000 -0.00124 -0.00084 -0.00208 -1.28061
D15 2.87840 -0.00002 -0.00087 -0.00081 -0.00169 2.87672
D16 -1.21687 -0.00001 -0.00073 -0.00069 -0.00142 -1.21828
D17 0.83459 0.00000 -0.00089 -0.00052 -0.00141 0.83318
D18 -2.00180 -0.00006 -0.01649 -0.00407 -0.02056 -2.02236
D19 1.31128 -0.00001 0.00248 -0.00088 0.00160 1.31288
D20 2.16493 -0.00001 -0.01670 -0.00337 -0.02007 2.14486
D21 -0.80517 0.00003 0.00227 -0.00018 0.00208 -0.80309
D22 0.05458 -0.00001 -0.01712 -0.00339 -0.02050 0.03408
D23 -2.91553 0.00003 0.00185 -0.00020 0.00165 -2.91387
D24 1.09834 -0.00002 0.00124 -0.00108 0.00016 1.09850
D25 -1.06649 0.00000 0.00113 -0.00127 -0.00014 -1.06663
D26 -3.09536 -0.00002 0.00140 -0.00133 0.00006 -3.09530
D27 -0.03086 0.00001 0.00903 0.00436 0.01339 -0.01748
D28 2.05396 0.00001 0.00951 0.00462 0.01412 2.06808
D29 -2.12006 0.00002 0.00957 0.00456 0.01414 -2.10593
D30 3.12531 0.00000 0.01017 0.00492 0.01509 3.14040
D31 -1.07305 0.00000 0.01065 0.00518 0.01583 -1.05722
D32 1.03611 0.00000 0.01071 0.00513 0.01584 1.05195
D33 -3.09381 0.00003 0.00874 0.00047 0.00920 -3.08461
D34 -0.12970 -0.00003 -0.01088 -0.00284 -0.01371 -0.14341
D35 0.06219 0.00001 0.00987 0.00103 0.01089 0.07307
D36 3.02630 -0.00005 -0.00976 -0.00227 -0.01202 3.01427
RMS Force 0.000095 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.296556 -0.882045 0.815983
2 6 0 -4.722684 -0.331947 0.766017
3 6 0 -5.680867 -1.508862 0.993022
4 8 0 -2.709824 -1.598190 0.000718
5 8 0 -2.623243 -0.530581 1.941108
6 16 0 -5.969811 -2.533909 -0.415325
7 6 0 -5.223927 1.731062 -0.504023
8 6 0 -5.522271 2.324418 -1.857683
9 8 0 -5.200038 2.422055 0.531778
10 7 0 -4.954438 0.370377 -0.462510
11 1 0 -4.836457 0.397269 1.631551
12 1 0 -5.306199 -2.109833 1.856808
13 1 0 -6.693724 -1.110661 1.259578
14 1 0 -1.723735 -0.898951 1.916133
15 1 0 -4.739032 -2.996993 -0.611345
16 1 0 -5.718558 3.417356 -1.732474
17 1 0 -4.651628 2.187062 -2.543689
18 1 0 -6.422427 1.841298 -2.308567
19 1 0 -5.082780 -0.189226 -1.276780
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529361 0.000000
3 C 2.471676 1.534528 0.000000
4 O 1.233602 2.498131 3.133647 0.000000
5 O 1.357492 2.414114 3.347382 2.216393 0.000000
6 S 3.375065 2.792765 1.765688 3.417042 4.556931
7 C 3.505069 2.473915 3.598201 4.202309 4.225785
8 C 4.731142 3.818300 4.779718 5.172075 5.566524
9 O 3.823754 2.804864 3.986985 4.758735 4.164630
10 N 2.439606 1.433963 2.485521 3.021279 3.467503
11 H 2.161734 1.137475 2.180385 3.341263 2.419721
12 H 2.574771 2.165917 1.116990 3.232338 3.114386
13 H 3.433627 2.176005 1.120489 4.206408 4.167709
14 H 1.919474 3.261587 4.108895 2.264977 0.972334
15 H 2.931042 2.999978 2.382348 2.539480 4.132163
16 H 5.553880 4.614271 5.630042 6.100175 6.217908
17 H 4.747951 4.159881 5.217999 4.957091 5.622574
18 H 5.191386 4.131004 4.761720 5.562940 6.174087
19 H 2.837297 2.079197 2.692796 3.041069 4.064560
6 7 8 9 10
6 S 0.000000
7 C 4.330611 0.000000
8 C 5.087635 1.507804 0.000000
9 O 5.104031 1.245362 2.413066 0.000000
10 N 3.077026 1.387736 2.467228 2.293100 0.000000
11 H 3.750466 2.547512 4.044626 2.332692 2.097555
12 H 2.404747 4.509188 5.788498 4.722815 3.413856
13 H 2.314084 3.653216 4.784285 3.903956 2.860800
14 H 5.112528 5.002547 6.249853 5.003019 4.207918
15 H 1.329544 4.754067 5.521253 5.557458 3.377534
16 H 6.100456 2.144140 1.117461 2.527118 3.388328
17 H 5.343698 2.166956 1.116911 3.132806 2.779091
18 H 4.788701 2.169086 1.116685 3.146280 2.779663
19 H 2.650749 2.074749 2.617060 3.178587 0.996325
11 12 13 14 15
11 H 0.000000
12 H 2.560656 0.000000
13 H 2.421086 1.811147 0.000000
14 H 3.383816 3.782037 5.017637 0.000000
15 H 4.069532 2.683377 3.298397 4.458917 0.000000
16 H 4.606050 6.603242 5.514188 6.921087 6.584852
17 H 4.546444 6.185155 5.432308 6.163282 5.533175
18 H 4.486096 5.848739 4.638892 6.887290 5.396614
19 H 2.977086 3.682122 3.142817 4.688452 2.905946
16 17 18 19
16 H 0.000000
17 H 1.819349 0.000000
18 H 1.819691 1.819496 0.000000
19 H 3.690434 2.727214 2.642397 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.027669 1.310839 0.294051
2 6 0 -0.207455 0.321107 -0.534579
3 6 0 -1.177680 -0.724867 -1.099712
4 8 0 -1.579954 1.142734 1.384232
5 8 0 -1.163899 2.524973 -0.297645
6 16 0 -1.667277 -1.992357 0.027859
7 6 0 2.192577 -0.030229 -0.048098
8 6 0 3.201743 -0.744503 0.814959
9 8 0 2.532421 0.729609 -0.974424
10 7 0 0.853573 -0.241759 0.248779
11 1 0 0.245759 0.898598 -1.403457
12 1 0 -2.067138 -0.194260 -1.518027
13 1 0 -0.675947 -1.275789 -1.936519
14 1 0 -1.684818 3.114207 0.274090
15 1 0 -2.294708 -1.252737 0.937243
16 1 0 4.227045 -0.479888 0.457949
17 1 0 3.094847 -0.429529 1.881193
18 1 0 3.065249 -1.850625 0.745334
19 1 0 0.593482 -0.932565 0.917959
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3886D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000074776 0.000108664 0.000061462
2 6 -0.000000532 0.000087312 -0.000162785
3 6 0.000002521 0.000032175 0.000097156
4 8 0.000030911 -0.000074744 -0.000081083
5 8 -0.000056502 0.000000844 -0.000016792
6 16 -0.000034940 -0.000016214 -0.000030417
7 6 0.000085418 -0.000265362 -0.000001424
8 6 0.000003769 -0.000020865 -0.000029417
9 8 -0.000022674 -0.000010859 0.000066230
10 7 -0.000008159 0.000134084 0.000052000
11 1 -0.000004566 -0.000007815 -0.000021680
12 1 -0.000005411 0.000021082 -0.000045247
13 1 0.000019801 0.000011738 -0.000005242
14 1 0.000038240 -0.000006278 0.000017544
15 1 0.000042796 -0.000017911 -0.000022902
16 1 -0.000000934 0.000003509 0.000004342
17 1 0.000002795 0.000000576 -0.000001524
18 1 -0.000004678 0.000002861 -0.000003682
19 1 -0.000013078 0.000017205 0.000123460
-------------------------------------------------------------------
Berny optimization.
47 48 49 50
DE= -2.05D-06 DEPred=-9.33D-07 R= 2.19D+00
ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 1
ITU= 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1
ITU= 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00034 0.00042 0.00135 0.00307 0.00403
Eigenvalues --- 0.00624 0.01640 0.02392 0.03622 0.03959
Eigenvalues --- 0.04698 0.05584 0.05687 0.05963 0.07071
Eigenvalues --- 0.07279 0.07450 0.11865 0.13471 0.15525
Eigenvalues --- 0.15837 0.15986 0.16076 0.16841 0.17336
Eigenvalues --- 0.19252 0.19801 0.20736 0.21661 0.23454
Eigenvalues --- 0.24893 0.25579 0.26164 0.26216 0.27040
Eigenvalues --- 0.32223 0.32281 0.32285 0.32333 0.32580
Eigenvalues --- 0.33412 0.35350 0.39837 0.44359 0.46560
Eigenvalues --- 0.52429 0.56334 0.65270 0.91605 1.05279
-0.12518
R1 2.89007 -0.00007 -0.00010 -0.00002 -0.00013 2.88995
R2 2.33117 0.00011 0.00001 0.00009 0.00010 2.33127
R3 2.56529 -0.00001 -0.00003 -0.00006 -0.00008 2.56520
R4 2.89984 -0.00004 0.00003 -0.00002 0.00001 2.89985
R5 2.70980 -0.00025 -0.00010 -0.00009 -0.00019 2.70960
R6 2.14952 -0.00002 0.00002 -0.00008 -0.00006 2.14945
R7 3.33667 0.00006 0.00013 0.00022 0.00034 3.33701
R8 2.11081 -0.00005 -0.00005 -0.00012 -0.00016 2.11064
R9 2.11742 -0.00001 -0.00005 -0.00002 -0.00007 2.11735
R10 1.83745 0.00004 0.00005 0.00002 0.00007 1.83751
R11 2.51247 0.00005 0.00027 0.00009 0.00036 2.51283
R12 2.84934 0.00002 -0.00009 0.00018 0.00009 2.84943
R13 2.35339 0.00005 0.00001 0.00004 0.00006 2.35345
R14 2.62244 -0.00030 -0.00013 -0.00014 -0.00027 2.62218
R15 2.11170 0.00000 0.00001 0.00000 0.00002 2.11171
R16 2.11066 0.00000 -0.00001 0.00001 0.00000 2.11066
R17 2.11023 0.00000 0.00000 0.00002 0.00001 2.11024
R18 1.88278 -0.00011 -0.00005 -0.00005 -0.00010 1.88268
A1 2.25330 -0.00001 0.00005 -0.00010 -0.00005 2.25326
A2 1.97846 -0.00003 -0.00010 -0.00002 -0.00012 1.97835
A3 2.05122 0.00004 0.00005 0.00011 0.00016 2.05137
A4 1.87713 0.00000 0.00005 0.00003 0.00009 1.87722
A5 1.93357 0.00000 -0.00047 0.00015 -0.00032 1.93325
A6 1.87444 0.00000 0.00013 -0.00010 0.00003 1.87448
A7 1.98391 0.00000 0.00021 0.00006 0.00027 1.98417
A8 1.89300 0.00000 -0.00006 -0.00003 -0.00009 1.89291
A9 1.89838 0.00000 0.00015 -0.00013 0.00002 1.89840
A10 2.01466 -0.00002 -0.00017 0.00003 -0.00015 2.01452
A11 1.89399 0.00000 0.00019 -0.00011 0.00009 1.89408
A12 1.90399 -0.00001 -0.00002 -0.00003 -0.00005 1.90395
A13 1.93837 0.00001 -0.00006 -0.00008 -0.00014 1.93824
A14 1.82155 0.00002 -0.00006 0.00019 0.00012 1.82167
A15 1.88646 0.00001 0.00013 0.00002 0.00014 1.88660
A16 1.91715 0.00004 0.00014 -0.00001 0.00013 1.91728
A17 1.73991 0.00003 0.00002 0.00010 0.00012 1.74003
A18 2.13193 0.00005 0.00002 0.00004 0.00007 2.13200
A19 2.03883 -0.00001 -0.00002 0.00001 -0.00001 2.03883
A20 2.11231 -0.00004 -0.00001 -0.00005 -0.00007 2.11224
A21 1.89552 -0.00001 -0.00002 -0.00001 -0.00003 1.89549
A22 1.92706 0.00000 -0.00007 0.00017 0.00010 1.92716
A23 1.93022 0.00001 0.00008 -0.00014 -0.00006 1.93017
A24 1.90289 0.00000 -0.00002 0.00001 -0.00001 1.90288
A25 1.90370 0.00000 0.00001 -0.00003 -0.00002 1.90368
A26 1.90409 0.00000 0.00002 0.00000 0.00002 1.90411
A27 2.13796 -0.00004 -0.00037 0.00005 -0.00035 2.13762
A28 2.03299 -0.00003 -0.00051 -0.00009 -0.00063 2.03236
A29 2.09584 0.00006 -0.00024 0.00010 -0.00016 2.09568
D1 1.23944 -0.00001 -0.00345 -0.00054 -0.00399 1.23545
D2 -0.93839 0.00000 -0.00344 -0.00073 -0.00417 -0.94256
D3 -3.00937 0.00000 -0.00343 -0.00060 -0.00404 -3.01341
D4 -1.87970 0.00000 -0.00348 -0.00018 -0.00366 -1.88336
D5 2.22566 0.00001 -0.00347 -0.00037 -0.00384 2.22182
D6 0.15467 0.00001 -0.00346 -0.00024 -0.00370 0.15097
D7 -3.13264 -0.00001 0.00009 -0.00028 -0.00019 -3.13282
D8 0.02860 0.00001 0.00007 0.00004 0.00011 0.02871
D9 -1.38429 0.00000 -0.00109 0.00039 -0.00069 -1.38499
D10 0.80389 0.00000 -0.00113 0.00021 -0.00092 0.80298
D11 2.85536 0.00000 -0.00088 0.00016 -0.00072 2.85463
D12 0.76292 0.00000 -0.00152 0.00065 -0.00087 0.76205
D13 2.95111 -0.00001 -0.00156 0.00047 -0.00109 2.95001
D14 -1.28061 0.00000 -0.00131 0.00042 -0.00090 -1.28151
D15 2.87672 0.00000 -0.00123 0.00050 -0.00073 2.87598
D16 -1.21828 -0.00001 -0.00128 0.00032 -0.00096 -1.21924
D17 0.83318 0.00000 -0.00103 0.00027 -0.00076 0.83242
D18 -2.02236 -0.00001 -0.00614 0.00121 -0.00492 -2.02728
D19 1.31288 0.00000 0.00078 0.00088 0.00166 1.31454
D20 2.14486 0.00000 -0.00600 0.00101 -0.00499 2.13987
D21 -0.80309 0.00001 0.00092 0.00068 0.00160 -0.80149
D22 0.03408 0.00000 -0.00616 0.00110 -0.00506 0.02901
D23 -2.91387 0.00000 0.00075 0.00077 0.00152 -2.91235
D24 1.09850 -0.00001 -0.00037 0.00021 -0.00016 1.09834
D25 -1.06663 0.00000 -0.00045 0.00041 -0.00005 -1.06668
D26 -3.09530 -0.00002 -0.00054 0.00032 -0.00022 -3.09552
D27 -0.01748 0.00001 -0.00113 0.00228 0.00115 -0.01632
D28 2.06808 0.00000 -0.00121 0.00239 0.00118 2.06926
D29 -2.10593 0.00001 -0.00118 0.00241 0.00123 -2.10470
D30 3.14040 0.00000 -0.00050 0.00206 0.00156 -3.14122
D31 -1.05722 -0.00001 -0.00058 0.00217 0.00159 -1.05563
D32 1.05195 0.00000 -0.00055 0.00219 0.00164 1.05359
D33 -3.08461 -0.00001 0.00173 -0.00052 0.00122 -3.08340
D34 -0.14341 -0.00002 -0.00545 -0.00020 -0.00565 -0.14906
D35 0.07307 -0.00002 0.00236 -0.00074 0.00162 0.07470
D36 3.01427 -0.00003 -0.00482 -0.00042 -0.00524 3.00903
RMS Force 0.000051 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.295971 -0.883287 0.816575
2 6 0 -4.721475 -0.331818 0.765917
3 6 0 -5.681021 -1.507682 0.992652
4 8 0 -2.710878 -1.603256 0.003422
5 8 0 -2.621424 -0.528511 1.939867
6 16 0 -5.971151 -2.531927 -0.416263
7 6 0 -5.224998 1.730387 -0.503652
8 6 0 -5.522545 2.323971 -1.857442
9 8 0 -5.204769 2.420617 0.532770
10 7 0 -4.951477 0.370632 -0.462748
11 1 0 -4.834954 0.397574 1.631297
12 1 0 -5.306961 -2.109497 1.856002
13 1 0 -6.693330 -1.108340 1.259426
14 1 0 -1.722321 -0.898018 1.915695
15 1 0 -4.740733 -2.996313 -0.612748
16 1 0 -5.720785 3.416525 -1.731894
17 1 0 -4.650843 2.188424 -2.542465
18 1 0 -6.421374 1.839624 -2.309674
19 1 0 -5.081189 -0.189404 -1.276435
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529295 0.000000
3 C 2.471706 1.534533 0.000000
4 O 1.233656 2.498090 3.132005 0.000000
5 O 1.357448 2.413930 3.349197 2.216506 0.000000
6 S 3.375572 2.792797 1.765869 3.415837 4.559133
7 C 3.506485 2.473465 3.596105 4.206079 4.225163
8 C 4.732283 3.817976 4.778045 5.176041 5.565313
9 O 3.826204 2.804253 3.983697 4.763534 4.165447
10 N 2.439196 1.433860 2.485656 3.022223 3.465568
11 H 2.161676 1.137441 2.180298 3.341407 2.419207
12 H 2.574506 2.165923 1.116905 3.229238 3.117477
13 H 3.433483 2.175948 1.120452 4.205046 4.168887
14 H 1.919546 3.261517 4.110353 2.265258 0.972371
15 H 2.931754 3.000103 2.382745 2.537830 4.134895
16 H 5.555430 4.613867 5.627837 6.104840 6.217008
17 H 4.749130 4.159567 5.217232 4.962040 5.620638
18 H 5.191899 4.130869 4.760035 5.565214 6.173028
19 H 2.837105 2.078672 2.691916 3.042266 4.063254
6 7 8 9 10
6 S 0.000000
7 C 4.328013 0.000000
8 C 5.085075 1.507854 0.000000
9 O 5.100559 1.245391 2.413179 0.000000
10 N 3.076807 1.387595 2.467149 2.292957 0.000000
11 H 3.750389 2.546867 4.044142 2.331572 2.097457
12 H 2.404742 4.507704 5.787209 4.720522 3.413797
13 H 2.314320 3.650043 4.781878 3.898382 2.861344
14 H 5.114708 5.003049 6.249758 5.005323 4.206412
15 H 1.329732 4.752694 5.519593 5.556138 3.376867
16 H 6.097348 2.144166 1.117469 2.527214 3.388220
17 H 5.342814 2.167074 1.116913 3.133339 2.778484
18 H 4.785203 2.169092 1.116691 3.145976 2.780229
19 H 2.649405 2.074481 2.617139 3.178161 0.996269
11 12 13 14 15
11 H 0.000000
12 H 2.560994 0.000000
13 H 2.420666 1.811142 0.000000
14 H 3.383478 3.784295 5.018550 0.000000
15 H 4.069777 2.683614 3.298805 4.461690 0.000000
16 H 4.605412 6.601604 5.510739 6.921554 6.583121
17 H 4.545473 6.184588 5.430910 6.162592 5.532936
18 H 4.486366 5.847250 4.637125 6.886909 5.393551
19 H 2.976589 3.681018 3.142298 4.687624 2.904329
16 17 18 19
16 H 0.000000
17 H 1.819350 0.000000
18 H 1.819690 1.819515 0.000000
19 H 3.690427 2.728020 2.642088 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.031026 1.310127 0.293486
2 6 0 -0.207668 0.321968 -0.533779
3 6 0 -1.174836 -0.726263 -1.099985
4 8 0 -1.587566 1.139921 1.381237
5 8 0 -1.165153 2.525168 -0.296726
6 16 0 -1.662241 -1.995194 0.027199
7 6 0 2.192128 -0.027969 -0.047413
8 6 0 3.201832 -0.740116 0.816860
9 8 0 2.531358 0.729287 -0.976114
10 7 0 0.853452 -0.237983 0.251352
11 1 0 0.245429 0.900143 -1.402220
12 1 0 -2.065294 -0.197886 -1.518768
13 1 0 -0.671000 -1.275722 -1.936440
14 1 0 -1.688396 3.113495 0.273882
15 1 0 -2.292184 -1.257215 0.936456
16 1 0 4.226932 -0.475725 0.459081
17 1 0 3.095089 -0.423180 1.882529
18 1 0 3.065819 -1.846434 0.749337
19 1 0 0.593601 -0.929986 0.919306
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.3988D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000011867 -0.000005942 -0.000001639
2 6 0.000011145 0.000001429 -0.000027328
3 6 0.000012314 0.000003479 0.000012268
4 8 -0.000008724 0.000008276 0.000003606
5 8 0.000001260 -0.000004071 -0.000005783
6 16 -0.000005402 0.000008033 0.000003736
7 6 0.000010031 -0.000018205 -0.000015944
8 6 0.000006306 -0.000003969 0.000004506
9 8 -0.000009166 0.000008914 0.000009557
10 7 -0.000011279 -0.000000373 -0.000009508
11 1 -0.000008854 0.000007263 0.000016261
12 1 0.000001067 -0.000003693 -0.000006722
13 1 0.000002397 0.000002988 -0.000006693
14 1 0.000006487 -0.000000096 0.000005125
15 1 0.000006032 0.000001662 -0.000000576
16 1 -0.000000438 -0.000001349 0.000003005
17 1 -0.000000135 -0.000001838 0.000003613
18 1 0.000001593 0.000001043 0.000001637
19 1 -0.000002766 -0.000003550 0.000010878
-------------------------------------------------------------------
Berny optimization.
47 48 49 50 51
DE= -3.31D-07 DEPred=-2.08D-07 R= 1.60D+00
ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1
ITU= 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0 1
ITU= 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00034 0.00047 0.00137 0.00307 0.00387
Eigenvalues --- 0.00621 0.01409 0.02382 0.03641 0.03933
Eigenvalues --- 0.04709 0.05605 0.05693 0.05919 0.06949
Eigenvalues --- 0.07278 0.07449 0.11830 0.13453 0.15470
Eigenvalues --- 0.15529 0.15987 0.16105 0.16699 0.17356
Eigenvalues --- 0.19290 0.19881 0.20506 0.21769 0.23468
Eigenvalues --- 0.24921 0.25154 0.26159 0.26221 0.27313
Eigenvalues --- 0.32207 0.32249 0.32281 0.32365 0.32473
Eigenvalues --- 0.33375 0.35318 0.39998 0.43950 0.46265
Eigenvalues --- 0.52264 0.56551 0.64993 0.76933 1.04461
0.01656
R1 2.88995 -0.00001 0.00001 -0.00004 -0.00002 2.88993
R2 2.33127 -0.00001 0.00001 -0.00002 -0.00002 2.33126
R3 2.56520 0.00000 -0.00001 0.00001 0.00000 2.56520
R4 2.89985 -0.00002 0.00000 0.00000 0.00000 2.89985
R5 2.70960 -0.00002 -0.00002 -0.00003 -0.00005 2.70956
R6 2.14945 0.00002 0.00001 0.00003 0.00004 2.14949
R7 3.33701 -0.00001 0.00004 -0.00004 0.00000 3.33701
R8 2.11064 0.00000 -0.00002 0.00002 -0.00001 2.11064
R9 2.11735 0.00000 -0.00001 0.00000 -0.00001 2.11734
R10 1.83751 0.00001 0.00001 0.00000 0.00001 1.83752
R11 2.51283 0.00001 0.00004 -0.00001 0.00003 2.51286
R12 2.84943 -0.00002 0.00000 -0.00004 -0.00004 2.84939
R13 2.35345 0.00001 0.00001 0.00001 0.00002 2.35346
R14 2.62218 -0.00002 -0.00004 -0.00001 -0.00006 2.62212
R15 2.11171 0.00000 0.00000 -0.00001 0.00000 2.11171
R16 2.11066 0.00000 0.00001 -0.00001 0.00000 2.11066
R17 2.11024 0.00000 -0.00001 0.00000 -0.00001 2.11023
R18 1.88268 -0.00001 -0.00002 -0.00001 -0.00002 1.88265
A1 2.25326 -0.00001 -0.00001 -0.00001 -0.00003 2.25323
A2 1.97835 0.00001 0.00000 0.00003 0.00003 1.97838
A3 2.05137 0.00000 0.00001 -0.00001 0.00000 2.05137
A4 1.87722 0.00000 -0.00002 -0.00006 -0.00009 1.87713
A5 1.93325 0.00000 -0.00007 0.00006 0.00000 1.93324
A6 1.87448 0.00001 0.00009 0.00000 0.00009 1.87457
A7 1.98417 0.00000 -0.00001 -0.00002 -0.00003 1.98414
A8 1.89291 0.00000 -0.00003 0.00000 -0.00003 1.89289
A9 1.89840 0.00001 0.00005 0.00002 0.00006 1.89847
A10 2.01452 -0.00001 -0.00002 -0.00004 -0.00006 2.01446
A11 1.89408 0.00001 0.00002 0.00005 0.00007 1.89414
A12 1.90395 0.00000 -0.00001 0.00000 -0.00001 1.90393
A13 1.93824 0.00000 0.00000 -0.00002 -0.00002 1.93822
A14 1.82167 0.00000 -0.00002 -0.00002 -0.00004 1.82163
A15 1.88660 0.00000 0.00004 0.00003 0.00007 1.88667
A16 1.91728 0.00001 0.00002 0.00003 0.00005 1.91733
A17 1.74003 -0.00001 0.00000 -0.00004 -0.00005 1.73999
A18 2.13200 0.00000 -0.00001 0.00000 -0.00001 2.13199
A19 2.03883 0.00000 0.00001 -0.00001 0.00000 2.03882
A20 2.11224 0.00001 0.00000 0.00001 0.00001 2.11225
A21 1.89549 0.00000 0.00000 -0.00002 -0.00002 1.89547
A22 1.92716 0.00000 -0.00016 0.00009 -0.00008 1.92708
A23 1.93017 0.00000 0.00017 -0.00012 0.00006 1.93022
A24 1.90288 0.00000 -0.00001 0.00003 0.00002 1.90290
A25 1.90368 0.00000 0.00000 0.00000 0.00000 1.90369
A26 1.90411 0.00000 0.00000 0.00002 0.00001 1.90413
A27 2.13762 0.00000 0.00001 0.00001 0.00003 2.13764
A28 2.03236 -0.00001 -0.00003 0.00003 0.00000 2.03236
A29 2.09568 0.00001 0.00001 0.00009 0.00011 2.09579
D1 1.23545 0.00000 0.00025 0.00102 0.00127 1.23672
D2 -0.94256 0.00001 0.00033 0.00105 0.00138 -0.94119
D3 -3.01341 0.00000 0.00025 0.00099 0.00125 -3.01216
D4 -1.88336 0.00000 0.00016 0.00107 0.00123 -1.88214
D5 2.22182 0.00001 0.00023 0.00110 0.00133 2.22314
D6 0.15097 0.00000 0.00016 0.00104 0.00120 0.15217
D7 -3.13282 0.00000 0.00012 -0.00007 0.00005 -3.13277
D8 0.02871 0.00000 0.00004 -0.00002 0.00001 0.02872
D9 -1.38499 0.00000 0.00007 -0.00021 -0.00014 -1.38513
D10 0.80298 0.00000 0.00006 -0.00022 -0.00016 0.80282
D11 2.85463 0.00001 0.00011 -0.00016 -0.00004 2.85459
D12 0.76205 -0.00001 -0.00004 -0.00019 -0.00023 0.76182
D13 2.95001 -0.00001 -0.00005 -0.00020 -0.00025 2.94976
D14 -1.28151 0.00000 0.00000 -0.00013 -0.00013 -1.28164
D15 2.87598 0.00000 -0.00001 -0.00019 -0.00019 2.87579
D16 -1.21924 0.00000 -0.00001 -0.00020 -0.00021 -1.21945
D17 0.83242 0.00000 0.00004 -0.00013 -0.00009 0.83233
D18 -2.02728 -0.00001 -0.00007 0.00042 0.00035 -2.02693
D19 1.31454 -0.00001 -0.00012 -0.00031 -0.00043 1.31410
D20 2.13987 0.00000 0.00002 0.00046 0.00048 2.14036
D21 -0.80149 0.00000 -0.00003 -0.00027 -0.00030 -0.80179
D22 0.02901 0.00000 0.00002 0.00047 0.00049 0.02951
D23 -2.91235 0.00000 -0.00003 -0.00026 -0.00029 -2.91264
D24 1.09834 0.00000 -0.00018 -0.00035 -0.00053 1.09781
D25 -1.06668 0.00000 -0.00019 -0.00037 -0.00056 -1.06724
D26 -3.09552 -0.00001 -0.00022 -0.00039 -0.00061 -3.09613
D27 -0.01632 0.00000 -0.00196 0.00141 -0.00054 -0.01687
D28 2.06926 0.00000 -0.00207 0.00149 -0.00057 2.06869
D29 -2.10470 0.00000 -0.00206 0.00149 -0.00057 -2.10527
D30 -3.14122 0.00000 -0.00187 0.00128 -0.00059 3.14137
D31 -1.05563 0.00000 -0.00198 0.00135 -0.00063 -1.05626
D32 1.05359 0.00000 -0.00198 0.00136 -0.00062 1.05297
D33 -3.08340 -0.00001 -0.00036 -0.00046 -0.00082 -3.08422
D34 -0.14906 -0.00001 -0.00031 0.00029 -0.00003 -0.14909
D35 0.07470 -0.00001 -0.00028 -0.00060 -0.00087 0.07382
D36 3.00903 -0.00001 -0.00023 0.00015 -0.00008 3.00895
RMS Force 0.000007 0.000300 YES
RMS Displacement 0.000653 0.001200 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.296035 -0.883029 0.816319
2 6 0 -4.721591 -0.331695 0.766032
3 6 0 -5.680866 -1.507715 0.993096
4 8 0 -2.710732 -1.601988 0.002437
5 8 0 -2.621684 -0.529420 1.940097
6 16 0 -5.971343 -2.531877 -0.415807
7 6 0 -5.225280 1.730324 -0.503719
8 6 0 -5.522264 2.323864 -1.857626
9 8 0 -5.205321 2.420621 0.532674
10 7 0 -4.952031 0.370550 -0.462640
11 1 0 -4.835005 0.397737 1.631415
12 1 0 -5.306418 -2.109570 1.856247
13 1 0 -6.693146 -1.108527 1.260190
14 1 0 -1.722507 -0.898736 1.915662
15 1 0 -4.740747 -2.995473 -0.613162
16 1 0 -5.720953 3.416340 -1.732113
17 1 0 -4.650072 2.188645 -2.542088
18 1 0 -6.420641 1.839247 -2.310452
19 1 0 -5.081564 -0.189599 -1.276262
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529284 0.000000
3 C 2.471620 1.534533 0.000000
4 O 1.233647 2.498055 3.132410 0.000000
5 O 1.357448 2.413945 3.348502 2.216497 0.000000
6 S 3.375516 2.792745 1.765869 3.416314 4.558545
7 C 3.506295 2.473437 3.596236 4.205170 4.225801
8 C 4.731833 3.817938 4.778365 5.174636 5.565725
9 O 3.826217 2.804228 3.983711 4.762931 4.166384
10 N 2.439164 1.433836 2.485609 3.021692 3.466065
11 H 2.161752 1.137462 2.180293 3.341407 2.419440
12 H 2.574392 2.165972 1.116902 3.229836 3.116360
13 H 3.433400 2.175934 1.120446 4.205362 4.168266
14 H 1.919581 3.261547 4.109817 2.265300 0.972375
15 H 2.931387 2.999710 2.382712 2.538055 4.134124
16 H 5.555115 4.613807 5.628027 6.103581 6.217685
17 H 4.748421 4.159433 5.217580 4.960297 5.620695
18 H 5.191402 4.130921 4.760552 5.563720 6.173315
19 H 2.836875 2.078638 2.691947 3.041506 4.063429
6 7 8 9 10
6 S 0.000000
7 C 4.327897 0.000000
8 C 5.085148 1.507831 0.000000
9 O 5.100357 1.245399 2.413162 0.000000
10 N 3.076568 1.387566 2.467101 2.292945 0.000000
11 H 3.750335 2.546940 4.044218 2.331615 2.097499
12 H 2.404724 4.507861 5.787468 4.720667 3.413770
13 H 2.314279 3.650353 4.782578 3.898434 2.861345
14 H 5.114245 5.003478 6.249881 5.006075 4.206808
15 H 1.329751 4.751833 5.518588 5.555434 3.376005
16 H 6.097265 2.144129 1.117468 2.527171 3.388161
17 H 5.343234 2.166996 1.116911 3.133094 2.778624
18 H 4.785214 2.169109 1.116686 3.146167 2.779981
19 H 2.649218 2.074508 2.617193 3.178178 0.996256
11 12 13 14 15
11 H 0.000000
12 H 2.561126 0.000000
13 H 2.420605 1.811183 0.000000
14 H 3.383679 3.783394 5.018059 0.000000
15 H 4.069507 2.683802 3.298769 4.461058 0.000000
16 H 4.605452 6.601806 5.511212 6.921973 6.582113
17 H 4.545292 6.184722 5.431649 6.162313 5.532094
18 H 4.486704 5.847737 4.638223 6.886876 5.392343
19 H 2.976633 3.680960 3.142485 4.687699 2.903238
16 17 18 19
16 H 0.000000
17 H 1.819362 0.000000
18 H 1.819688 1.819519 0.000000
19 H 3.690449 2.728469 2.641759 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.030876 1.310041 0.293630
2 6 0 -0.207723 0.321941 -0.533888
3 6 0 -1.175133 -0.726166 -1.099910
4 8 0 -1.586156 1.140088 1.382054
5 8 0 -1.166405 2.524666 -0.297117
6 16 0 -1.662112 -1.995217 0.027323
7 6 0 2.192085 -0.027924 -0.047666
8 6 0 3.201850 -0.739433 0.817020
9 8 0 2.531243 0.729012 -0.976665
10 7 0 0.853455 -0.238184 0.250999
11 1 0 0.245227 0.900095 -1.402446
12 1 0 -2.065760 -0.197759 -1.518288
13 1 0 -0.671573 -1.275572 -1.936559
14 1 0 -1.689410 3.113018 0.273690
15 1 0 -2.291081 -1.257191 0.937242
16 1 0 4.226905 -0.475385 0.458867
17 1 0 3.095236 -0.421559 1.882421
18 1 0 3.065785 -1.845798 0.750466
19 1 0 0.593601 -0.929971 0.919156
---------------------------------------------------------------------
Do NDO integrals.
NBsUse= 49 1.00D-04 NBFU= 49
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.4399D-08 -V/T = 0.9944
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000001999 0.000008763 0.000011269
2 6 0.000003075 -0.000010668 -0.000000465
3 6 0.000000690 0.000001951 0.000004316
4 8 0.000002653 -0.000007928 -0.000009159
5 8 0.000000666 0.000001713 0.000003375
6 16 0.000003759 -0.000001683 -0.000001664
7 6 0.000002723 -0.000001035 -0.000000182
8 6 0.000000525 0.000003408 -0.000005033
9 8 -0.000002889 0.000003290 0.000004869
10 7 -0.000003735 0.000001071 -0.000003632
11 1 -0.000001382 -0.000000270 0.000002061
12 1 0.000000884 0.000001788 -0.000003790
13 1 -0.000000262 0.000002456 0.000001397
14 1 0.000000500 -0.000002197 -0.000000445
15 1 -0.000001094 -0.000000906 0.000000258
16 1 -0.000000517 0.000001047 -0.000000343
17 1 0.000000238 -0.000000013 -0.000000970
18 1 -0.000000492 0.000000607 -0.000000932
19 1 -0.000003341 -0.000001394 -0.000000931
-------------------------------------------------------------------
Berny optimization.
47 48 49 50 51
52
DE= -2.51D-08 DEPred=-2.38D-08 R= 1.05D+00
ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0
ITU= -1 1 1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 0
ITU= 1 1 1 1 1 1 1 1 1 1 1 0
Eigenvalues --- 0.00036 0.00044 0.00138 0.00307 0.00387
Eigenvalues --- 0.00667 0.01120 0.02369 0.03637 0.03965
Eigenvalues --- 0.04771 0.05692 0.05698 0.06042 0.06945
Eigenvalues --- 0.07278 0.07450 0.11782 0.13416 0.15448
Eigenvalues --- 0.15524 0.15986 0.16117 0.16689 0.17362
Eigenvalues --- 0.19337 0.19830 0.20763 0.21727 0.23398
Eigenvalues --- 0.24909 0.25155 0.26170 0.26263 0.27731
Eigenvalues --- 0.32168 0.32237 0.32281 0.32332 0.32572
Eigenvalues --- 0.33357 0.35668 0.39881 0.43382 0.46277
Eigenvalues --- 0.52291 0.56488 0.64932 0.80868 1.04707
0.00762
R1 2.88993 0.00000 0.00000 0.00001 0.00001 2.88994
R2 2.33126 0.00001 0.00000 0.00001 0.00001 2.33127
R3 2.56520 0.00000 0.00000 0.00000 0.00000 2.56520
R4 2.89985 -0.00001 0.00000 -0.00001 -0.00001 2.89983
R5 2.70956 0.00001 -0.00001 0.00001 0.00000 2.70956
R6 2.14949 0.00000 0.00000 0.00001 0.00000 2.14950
R7 3.33701 0.00000 0.00002 0.00001 0.00002 3.33703
R8 2.11064 0.00000 -0.00001 -0.00001 -0.00001 2.11063
R9 2.11734 0.00000 0.00000 0.00000 0.00000 2.11733
R10 1.83752 0.00000 0.00000 0.00000 0.00000 1.83753
R11 2.51286 0.00000 0.00001 0.00000 0.00001 2.51287
R12 2.84939 0.00001 0.00001 0.00001 0.00002 2.84940
R13 2.35346 0.00001 0.00000 0.00000 0.00001 2.35347
R14 2.62212 0.00001 -0.00001 0.00000 -0.00001 2.62211
R15 2.11171 0.00000 0.00000 0.00000 0.00000 2.11171
R16 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066
R17 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023
R18 1.88265 0.00000 -0.00001 0.00000 -0.00001 1.88265
A1 2.25323 -0.00001 0.00000 -0.00002 -0.00002 2.25321
A2 1.97838 0.00000 -0.00001 0.00002 0.00001 1.97839
A3 2.05137 0.00000 0.00001 0.00000 0.00001 2.05138
A4 1.87713 0.00000 0.00000 -0.00001 -0.00001 1.87712
A5 1.93324 0.00000 0.00002 0.00002 0.00003 1.93327
A6 1.87457 0.00000 -0.00001 0.00001 0.00000 1.87457
A7 1.98414 0.00000 0.00000 -0.00001 -0.00001 1.98412
A8 1.89289 0.00000 0.00000 -0.00001 -0.00001 1.89288
A9 1.89847 0.00000 -0.00001 0.00001 0.00000 1.89847
A10 2.01446 0.00000 0.00000 -0.00001 -0.00001 2.01445
A11 1.89414 0.00000 0.00000 -0.00001 -0.00001 1.89413
A12 1.90393 0.00000 -0.00001 0.00000 -0.00001 1.90393
A13 1.93822 0.00000 -0.00001 0.00000 -0.00001 1.93820
A14 1.82163 0.00000 0.00001 0.00001 0.00002 1.82165
A15 1.88667 0.00000 0.00001 0.00001 0.00002 1.88669
A16 1.91733 0.00000 0.00001 -0.00001 -0.00001 1.91732
A17 1.73999 0.00000 0.00000 0.00000 0.00001 1.73999
A18 2.13199 0.00000 0.00000 0.00000 0.00000 2.13199
A19 2.03882 0.00000 0.00000 0.00000 0.00001 2.03883
A20 2.11225 0.00000 0.00000 0.00000 0.00000 2.11225
A21 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547
A22 1.92708 0.00000 -0.00004 0.00003 0.00000 1.92708
A23 1.93022 0.00000 0.00004 -0.00003 0.00001 1.93023
A24 1.90290 0.00000 0.00000 0.00000 0.00000 1.90291
A25 1.90369 0.00000 0.00000 0.00000 0.00000 1.90368
A26 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413
A27 2.13764 0.00000 0.00002 0.00001 0.00003 2.13767
A28 2.03236 0.00000 0.00001 0.00000 0.00001 2.03237
A29 2.09579 0.00000 0.00003 0.00000 0.00003 2.09582
D1 1.23672 0.00000 0.00014 0.00012 0.00026 1.23698
D2 -0.94119 0.00000 0.00013 0.00013 0.00026 -0.94092
D3 -3.01216 0.00000 0.00014 0.00010 0.00024 -3.01192
D4 -1.88214 0.00000 0.00016 0.00014 0.00030 -1.88184
D5 2.22314 0.00000 0.00016 0.00015 0.00030 2.22345
D6 0.15217 0.00000 0.00016 0.00012 0.00028 0.15245
D7 -3.13277 0.00000 -0.00001 -0.00004 -0.00004 -3.13281
D8 0.02872 0.00000 0.00001 -0.00002 -0.00001 0.02871
D9 -1.38513 0.00000 0.00001 0.00008 0.00009 -1.38504
D10 0.80282 0.00000 -0.00001 0.00006 0.00006 0.80287
D11 2.85459 0.00000 0.00000 0.00006 0.00007 2.85466
D12 0.76182 0.00000 0.00003 0.00008 0.00011 0.76193
D13 2.94976 0.00000 0.00001 0.00006 0.00008 2.94984
D14 -1.28164 0.00000 0.00002 0.00007 0.00009 -1.28155
D15 2.87579 0.00000 0.00002 0.00008 0.00010 2.87589
D16 -1.21945 0.00000 0.00000 0.00006 0.00006 -1.21938
D17 0.83233 0.00000 0.00001 0.00006 0.00007 0.83241
D18 -2.02693 0.00000 0.00038 0.00009 0.00046 -2.02647
D19 1.31410 0.00000 0.00002 0.00004 0.00006 1.31416
D20 2.14036 0.00000 0.00036 0.00010 0.00047 2.14082
D21 -0.80179 0.00000 0.00001 0.00005 0.00006 -0.80173
D22 0.02951 0.00000 0.00037 0.00012 0.00049 0.03000
D23 -2.91264 0.00000 0.00002 0.00006 0.00008 -2.91256
D24 1.09781 0.00000 -0.00002 0.00006 0.00004 1.09785
D25 -1.06724 0.00000 0.00000 0.00008 0.00007 -1.06716
D26 -3.09613 0.00000 -0.00002 0.00006 0.00004 -3.09608
D27 -0.01687 0.00000 -0.00040 0.00042 0.00001 -0.01685
D28 2.06869 0.00000 -0.00043 0.00044 0.00001 2.06870
D29 -2.10527 0.00000 -0.00042 0.00044 0.00002 -2.10525
D30 3.14137 0.00000 -0.00043 0.00040 -0.00003 3.14134
D31 -1.05626 0.00000 -0.00045 0.00042 -0.00003 -1.05629
D32 1.05297 0.00000 -0.00045 0.00042 -0.00003 1.05294
D33 -3.08422 0.00000 -0.00022 -0.00012 -0.00034 -3.08456
D34 -0.14909 0.00000 0.00014 -0.00006 0.00008 -0.14901
D35 0.07382 0.00000 -0.00025 -0.00014 -0.00039 0.07343
D36 3.00895 0.00000 0.00011 -0.00008 0.00003 3.00898
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000818 0.001800 YES
RMS Displacement 0.000242 0.001200 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5293 -DE/DX = 0.0 !
! R2 R(1,4) 1.2336 -DE/DX = 0.0 !
! R3 R(1,5) 1.3574 -DE/DX = 0.0 !
! R4 R(2,3) 1.5345 -DE/DX = 0.0 !
! R5 R(2,10) 1.4338 -DE/DX = 0.0 !
! R6 R(2,11) 1.1375 -DE/DX = 0.0 !
! R7 R(3,6) 1.7659 -DE/DX = 0.0 !
! R8 R(3,12) 1.1169 -DE/DX = 0.0 !
! R9 R(3,13) 1.1204 -DE/DX = 0.0 !
! R10 R(5,14) 0.9724 -DE/DX = 0.0 !
! R11 R(6,15) 1.3298 -DE/DX = 0.0 !
! R12 R(7,8) 1.5078 -DE/DX = 0.0 !
! R13 R(7,9) 1.2454 -DE/DX = 0.0 !
! R14 R(7,10) 1.3876 -DE/DX = 0.0 !
! R15 R(8,16) 1.1175 -DE/DX = 0.0 !
! R16 R(8,17) 1.1169 -DE/DX = 0.0 !
! R17 R(8,18) 1.1167 -DE/DX = 0.0 !
! R18 R(10,19) 0.9963 -DE/DX = 0.0 !
! A1 A(2,1,4) 129.1004 -DE/DX = 0.0 !
! A2 A(2,1,5) 113.3528 -DE/DX = 0.0 !
! A3 A(4,1,5) 117.5349 -DE/DX = 0.0 !
! A4 A(1,2,3) 107.5518 -DE/DX = 0.0 !
! A5 A(1,2,10) 110.7666 -DE/DX = 0.0 !
! A6 A(1,2,11) 107.4048 -DE/DX = 0.0 !
! A7 A(3,2,10) 113.6828 -DE/DX = 0.0 !
! A8 A(3,2,11) 108.4545 -DE/DX = 0.0 !
! A9 A(10,2,11) 108.7742 -DE/DX = 0.0 !
! A10 A(2,3,6) 115.4199 -DE/DX = 0.0 !
! A11 A(2,3,12) 108.5264 -DE/DX = 0.0 !
! A12 A(2,3,13) 109.0874 -DE/DX = 0.0 !
! A13 A(6,3,12) 111.0516 -DE/DX = 0.0 !
! A14 A(6,3,13) 104.3716 -DE/DX = 0.0 !
! A15 A(12,3,13) 108.0985 -DE/DX = 0.0 !
! A16 A(1,5,14) 109.8549 -DE/DX = 0.0 !
! A17 A(3,6,15) 99.6939 -DE/DX = 0.0 !
! A18 A(8,7,9) 122.1541 -DE/DX = 0.0 !
! A19 A(8,7,10) 116.8158 -DE/DX = 0.0 !
! A20 A(9,7,10) 121.0231 -DE/DX = 0.0 !
! A21 A(7,8,16) 108.6025 -DE/DX = 0.0 !
! A22 A(7,8,17) 110.4137 -DE/DX = 0.0 !
! A23 A(7,8,18) 110.5937 -DE/DX = 0.0 !
! A24 A(16,8,17) 109.0282 -DE/DX = 0.0 !
! A25 A(16,8,18) 109.0732 -DE/DX = 0.0 !
! A26 A(17,8,18) 109.0984 -DE/DX = 0.0 !
! A27 A(2,10,7) 122.4779 -DE/DX = 0.0 !
! A28 A(2,10,19) 116.4455 -DE/DX = 0.0 !
! A29 A(7,10,19) 120.0801 -DE/DX = 0.0 !
! D1 D(4,1,2,3) 70.8587 -DE/DX = 0.0 !
! D2 D(4,1,2,10) -53.926 -DE/DX = 0.0 !
! D3 D(4,1,2,11) -172.5842 -DE/DX = 0.0 !
! D4 D(5,1,2,3) -107.8385 -DE/DX = 0.0 !
! D5 D(5,1,2,10) 127.3768 -DE/DX = 0.0 !
! D6 D(5,1,2,11) 8.7186 -DE/DX = 0.0 !
! D7 D(2,1,5,14) -179.4945 -DE/DX = 0.0 !
! D8 D(4,1,5,14) 1.6456 -DE/DX = 0.0 !
! D9 D(1,2,3,6) -79.3622 -DE/DX = 0.0 !
! D10 D(1,2,3,12) 45.9979 -DE/DX = 0.0 !
! D11 D(1,2,3,13) 163.5561 -DE/DX = 0.0 !
! D12 D(10,2,3,6) 43.649 -DE/DX = 0.0 !
! D13 D(10,2,3,12) 169.0091 -DE/DX = 0.0 !
! D14 D(10,2,3,13) -73.4327 -DE/DX = 0.0 !
! D15 D(11,2,3,6) 164.7707 -DE/DX = 0.0 !
! D16 D(11,2,3,12) -69.8692 -DE/DX = 0.0 !
! D17 D(11,2,3,13) 47.689 -DE/DX = 0.0 !
! D18 D(1,2,10,7) -116.1348 -DE/DX = 0.0 !
! D19 D(1,2,10,19) 75.2925 -DE/DX = 0.0 !
! D20 D(3,2,10,7) 122.6334 -DE/DX = 0.0 !
! D21 D(3,2,10,19) -45.9393 -DE/DX = 0.0 !
! D22 D(11,2,10,7) 1.6907 -DE/DX = 0.0 !
! D23 D(11,2,10,19) -166.8821 -DE/DX = 0.0 !
! D24 D(2,3,6,15) 62.8999 -DE/DX = 0.0 !
! D25 D(12,3,6,15) -61.1481 -DE/DX = 0.0 !
! D26 D(13,3,6,15) -177.3951 -DE/DX = 0.0 !
! D27 D(9,7,8,16) -0.9665 -DE/DX = 0.0 !
! D28 D(9,7,8,17) 118.5271 -DE/DX = 0.0 !
! D29 D(9,7,8,18) -120.623 -DE/DX = 0.0 !
! D30 D(10,7,8,16) 179.9874 -DE/DX = 0.0 !
! D31 D(10,7,8,17) -60.519 -DE/DX = 0.0 !
! D32 D(10,7,8,18) 60.3309 -DE/DX = 0.0 !
! D33 D(8,7,10,2) -176.7127 -DE/DX = 0.0 !
! D34 D(8,7,10,19) -8.5422 -DE/DX = 0.0 !
! D35 D(9,7,10,2) 4.2297 -DE/DX = 0.0 !
! D36 D(9,7,10,19) 172.4002 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -3.296035 -0.883029 0.816319
2 6 0 -4.721591 -0.331695 0.766032
3 6 0 -5.680866 -1.507715 0.993096
4 8 0 -2.710732 -1.601988 0.002437
5 8 0 -2.621684 -0.529420 1.940097
6 16 0 -5.971343 -2.531877 -0.415807
7 6 0 -5.225280 1.730324 -0.503719
8 6 0 -5.522264 2.323864 -1.857626
9 8 0 -5.205321 2.420621 0.532674
10 7 0 -4.952031 0.370550 -0.462640
11 1 0 -4.835005 0.397737 1.631415
12 1 0 -5.306418 -2.109570 1.856247
13 1 0 -6.693146 -1.108527 1.260190
14 1 0 -1.722507 -0.898736 1.915662
15 1 0 -4.740747 -2.995473 -0.613162
16 1 0 -5.720953 3.416340 -1.732113
17 1 0 -4.650072 2.188645 -2.542088
18 1 0 -6.420641 1.839247 -2.310452
19 1 0 -5.081564 -0.189599 -1.276262
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.529284 0.000000
3 C 2.471620 1.534533 0.000000
4 O 1.233647 2.498055 3.132410 0.000000
5 O 1.357448 2.413945 3.348502 2.216497 0.000000
6 S 3.375516 2.792745 1.765869 3.416314 4.558545
7 C 3.506295 2.473437 3.596236 4.205170 4.225801
8 C 4.731833 3.817938 4.778365 5.174636 5.565725
9 O 3.826217 2.804228 3.983711 4.762931 4.166384
10 N 2.439164 1.433836 2.485609 3.021692 3.466065
11 H 2.161752 1.137462 2.180293 3.341407 2.419440
12 H 2.574392 2.165972 1.116902 3.229836 3.116360
13 H 3.433400 2.175934 1.120446 4.205362 4.168266
14 H 1.919581 3.261547 4.109817 2.265300 0.972375
15 H 2.931387 2.999710 2.382712 2.538055 4.134124
16 H 5.555115 4.613807 5.628027 6.103581 6.217685
17 H 4.748421 4.159433 5.217580 4.960297 5.620695
18 H 5.191402 4.130921 4.760552 5.563720 6.173315
19 H 2.836875 2.078638 2.691947 3.041506 4.063429
6 7 8 9 10
6 S 0.000000
7 C 4.327897 0.000000
8 C 5.085148 1.507831 0.000000
9 O 5.100357 1.245399 2.413162 0.000000
10 N 3.076568 1.387566 2.467101 2.292945 0.000000
11 H 3.750335 2.546940 4.044218 2.331615 2.097499
12 H 2.404724 4.507861 5.787468 4.720667 3.413770
13 H 2.314279 3.650353 4.782578 3.898434 2.861345
14 H 5.114245 5.003478 6.249881 5.006075 4.206808
15 H 1.329751 4.751833 5.518588 5.555434 3.376005
16 H 6.097265 2.144129 1.117468 2.527171 3.388161
17 H 5.343234 2.166996 1.116911 3.133094 2.778624
18 H 4.785214 2.169109 1.116686 3.146167 2.779981
19 H 2.649218 2.074508 2.617193 3.178178 0.996256
11 12 13 14 15
11 H 0.000000
12 H 2.561126 0.000000
13 H 2.420605 1.811183 0.000000
14 H 3.383679 3.783394 5.018059 0.000000
15 H 4.069507 2.683802 3.298769 4.461058 0.000000
16 H 4.605452 6.601806 5.511212 6.921973 6.582113
17 H 4.545292 6.184722 5.431649 6.162313 5.532094
18 H 4.486704 5.847737 4.638223 6.886876 5.392343
19 H 2.976633 3.680960 3.142485 4.687699 2.903238
16 17 18 19
16 H 0.000000
17 H 1.819362 0.000000
18 H 1.819688 1.819519 0.000000
19 H 3.690449 2.728469 2.641759 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.030876 1.310041 0.293630
2 6 0 -0.207723 0.321941 -0.533888
3 6 0 -1.175133 -0.726166 -1.099910
4 8 0 -1.586156 1.140088 1.382054
5 8 0 -1.166405 2.524666 -0.297117
6 16 0 -1.662112 -1.995217 0.027323
7 6 0 2.192085 -0.027924 -0.047666
8 6 0 3.201850 -0.739433 0.817020
9 8 0 2.531243 0.729012 -0.976665
10 7 0 0.853455 -0.238184 0.250999
11 1 0 0.245227 0.900095 -1.402446
12 1 0 -2.065760 -0.197759 -1.518288
13 1 0 -0.671573 -1.275572 -1.936559
14 1 0 -1.689410 3.113018 0.273690
15 1 0 -2.291081 -1.257191 0.937242
16 1 0 4.226905 -0.475385 0.458867
17 1 0 3.095236 -0.421559 1.882421
18 1 0 3.065785 -1.845798 0.750466
19 1 0 0.593601 -0.929971 0.919156
---------------------------------------------------------------------
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
(A) (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 -- -0.43362 -0.41158 -0.38730 -0.34611
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 3.716532 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 3.961668 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.280596 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 6.365043 0.000000 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 6.300477 0.000000
6 S 0.000000 0.000000 0.000000 0.000000 0.000000 6.021475
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 3.689808 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 4.240327 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 6.359711 0.000000 0.000000 0.000000
10 N 0.000000 0.000000 0.000000 5.383962 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.828479 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878654
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.857867 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.753509 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.940454 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.879698 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.892688 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896215
19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19
1 C 0.000000
2 C 0.000000
3 C 0.000000
4 O 0.000000
5 O 0.000000
6 S 0.000000
7 C 0.000000
8 C 0.000000
9 O 0.000000
10 N 0.000000
11 H 0.000000
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 H 0.000000
16 H 0.000000
17 H 0.000000
18 H 0.000000
19 H 0.752838
Mulliken atomic charges:
1
1 C 0.283468
2 C 0.038332
3 C -0.280596
4 O -0.365043
5 O -0.300477
6 S -0.021475
7 C 0.310192
8 C -0.240327
9 O -0.359711
10 N -0.383962
11 H 0.171521
12 H 0.121346
13 H 0.142133
14 H 0.246491
15 H 0.059546
16 H 0.120302
17 H 0.107312
18 H 0.103785
19 H 0.247162
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.283468
2 C 0.209854
3 C -0.017116
4 O -0.365043
5 O -0.053986
6 S 0.038071
7 C 0.310192
8 C 0.091072
9 O -0.359711
10 N -0.136800
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.2987 Y= -0.7515 Z= 0.6584
Tot= 1.0428
N-N= 3.471634720074D+02 E-N=-6.141626639836D+02 KE=-3.796679165787D+01
Test job not archived.

1|1|UNPC-DESKTOP-S6R3AHH|FOpt|RAM1|ZDO|C5H9N1O3S1|ASUS|17-Mar-2021|0||
# RAM1 Opt Test||[No Title]||0,1|C,-3.2960346124,-0.8830290077,0.81631
91526|C,-4.7215908632,-0.3316945487,0.7660318659|C,-5.6808663022,-1.50
7714905,0.9930963758|O,-2.7107319356,-1.6019880156,0.0024366372|O,-2.6
216844912,-0.5294195722,1.9400972337|S,-5.9713428836,-2.5318767482,-0.
4158066292|C,-5.2252804247,1.7303244341,-0.5037191076|C,-5.5222641488,
2.3238640856,-1.8576262618|O,-5.2053209149,2.4206211137,0.5326741338|N
,-4.9520305611,0.3705499287,-0.4626404367|H,-4.8350045689,0.3977367565
,1.6314149662|H,-5.3064180484,-2.1095696005,1.8562474852|H,-6.69314589
93,-1.1085268908,1.2601897174|H,-1.7225066134,-0.8987359033,1.91566207
91|H,-4.7407472988,-2.9954734993,-0.6131618595|H,-5.7209525898,3.41633
99001,-1.7321129731|H,-4.6500724976,2.1886447608,-2.5420881343|H,-6.42
06413376,1.8392468065,-2.3104519748|H,-5.0815640086,-0.1895990948,-1.2
762622701||Version=IA32W-G09RevB.01|State=1-A|HF=-0.213889|RMSD=4.399e
-009|RMSF=3.547e-006|Dipole=-0.0688347,-0.241908,-0.3241247|PG=C01 [X(
C5H9N1O3S1)]||@
ON A CLEAR DISK YOU CAN SEEK FOREVER.

Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr=
1
Normal termination of Gaussian 09 at Wed Mar 17 08:45:22 2021.

Hasil Optimasi Chembio 3D AM1

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Population analysis using the SCF density.

Population analysis using the SCF density.

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