Nedapt p1

Entering Gaussian System, Link 0=g09
Input=nedapt_r1_opt.com
Output=nedapt_r1_opt.log
Initial command:
/opt/g09d01/g09/l1.exe "/home/diego/TFG/NEDAPT/Gau-20553.inp"
-scrdir="/home/diego/TFG/NEDAPT/"
Entering Link 1 = /opt/g09d01/g09/l1.exe PID= 20555.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on

the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government

contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is

subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:

Gaussian 09, Revision D.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, 2013.
******************************************
Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
28-May-2021
******************************************
%chk=nedapt_r1_opt.chk
%nprocshared=3
Will use up to 3 processors via shared memory.
%mem=1GB
--------------------------------------------------
# opt freq gen geom=connectivity pseudo=read tpssh
--------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-35/1,2,3;
4//1;
5/5=2,38=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=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-35,82=7/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------------------------
Optimizacion de nedaplatino
---------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Pt 0.11656 0.18109 0.05838
N -1.44673 1.54658 -0.11693
H -2.23858 0.93546 -0.36393
H -1.33331 2.235 -0.86239
H -1.68405 2.03979 0.745
N 1.64551 1.50653 0.55295
H 1.86776 2.19358 -0.1689
H 2.45323 0.87468 0.65237
H 1.51713 1.99827 1.4385
O 1.56967 -1.19307 0.04624
C 0.90495 -2.51135 -0.08743
O 1.25022 -3.69045 -0.15129
H -0.52018 -3.00088 -1.2657
H -0.83648 -3.16297 0.32814
C -0.65292 -2.50862 -0.40543
O -1.31951 -1.12832 -0.41399
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.0831 estimate D2E/DX2 !
! R2 R(1,6) 2.0831 estimate D2E/DX2 !
! R3 R(1,10) 2.0 estimate D2E/DX2 !
! R4 R(1,16) 2.0 estimate D2E/DX2 !
! R5 R(2,3) 1.0303 estimate D2E/DX2 !
! R6 R(2,4) 1.021 estimate D2E/DX2 !
! R7 R(2,5) 1.021 estimate D2E/DX2 !
! R8 R(6,7) 1.021 estimate D2E/DX2 !
! R9 R(6,8) 1.0303 estimate D2E/DX2 !
! R10 R(6,9) 1.021 estimate D2E/DX2 !
! R11 R(10,11) 1.4824 estimate D2E/DX2 !
! R12 R(11,12) 1.2303 estimate D2E/DX2 !
! R13 R(11,15) 1.59 estimate D2E/DX2 !
! R14 R(13,15) 1.0 estimate D2E/DX2 !
! R15 R(14,15) 1.0 estimate D2E/DX2 !
! R16 R(15,16) 1.5329 estimate D2E/DX2 !
! A1 A(2,1,6) 98.8428 estimate D2E/DX2 !
! A2 A(2,1,16) 82.5552 estimate D2E/DX2 !
! A3 A(6,1,10) 84.5683 estimate D2E/DX2 !
! A4 A(10,1,16) 94.0381 estimate D2E/DX2 !
! A5 A(1,2,3) 102.0133 estimate D2E/DX2 !
! A6 A(1,2,4) 114.838 estimate D2E/DX2 !
! A7 A(1,2,5) 114.8373 estimate D2E/DX2 !
! A8 A(3,2,4) 108.0754 estimate D2E/DX2 !
! A9 A(3,2,5) 108.0753 estimate D2E/DX2 !
! A10 A(4,2,5) 108.4496 estimate D2E/DX2 !
! A11 A(1,6,7) 114.8395 estimate D2E/DX2 !
! A12 A(1,6,8) 102.0118 estimate D2E/DX2 !
! A13 A(1,6,9) 114.8394 estimate D2E/DX2 !
! A14 A(7,6,8) 108.0742 estimate D2E/DX2 !
! A15 A(7,6,9) 108.4498 estimate D2E/DX2 !
! A16 A(8,6,9) 108.0736 estimate D2E/DX2 !
! A17 A(1,10,11) 106.6046 estimate D2E/DX2 !
! A18 A(10,11,12) 136.9811 estimate D2E/DX2 !
! A19 A(10,11,15) 117.1198 estimate D2E/DX2 !
! A20 A(12,11,15) 105.44 estimate D2E/DX2 !
! A21 A(11,15,13) 92.3586 estimate D2E/DX2 !
! A22 A(11,15,14) 91.835 estimate D2E/DX2 !
! A23 A(11,15,16) 115.3876 estimate D2E/DX2 !
! A24 A(13,15,14) 109.4713 estimate D2E/DX2 !
! A25 A(13,15,16) 119.7479 estimate D2E/DX2 !
! A26 A(14,15,16) 120.8969 estimate D2E/DX2 !
! A27 A(1,16,15) 106.0203 estimate D2E/DX2 !
! A28 L(2,1,10,16,-1) 176.5933 estimate D2E/DX2 !
! A29 L(6,1,16,10,-1) 178.6064 estimate D2E/DX2 !
! A30 L(2,1,10,16,-2) 175.4718 estimate D2E/DX2 !
! A31 L(6,1,16,10,-2) 179.8892 estimate D2E/DX2 !
! D1 D(6,1,2,3) 179.9996 estimate D2E/DX2 !
! D2 D(6,1,2,4) 63.3812 estimate D2E/DX2 !
! D3 D(6,1,2,5) -63.3823 estimate D2E/DX2 !
! D4 D(16,1,2,3) -0.0003 estimate D2E/DX2 !
! D5 D(16,1,2,4) -116.6187 estimate D2E/DX2 !
! D6 D(16,1,2,5) 116.6178 estimate D2E/DX2 !
! D7 D(3,2,10,11) -7.693 estimate D2E/DX2 !
! D8 D(4,2,10,11) -122.7675 estimate D2E/DX2 !
! D9 D(5,2,10,11) 109.1167 estimate D2E/DX2 !
! D10 D(2,1,6,7) -63.378 estimate D2E/DX2 !
! D11 D(2,1,6,8) -179.9948 estimate D2E/DX2 !
! D12 D(2,1,6,9) 63.3891 estimate D2E/DX2 !
! D13 D(10,1,6,7) 112.0846 estimate D2E/DX2 !
! D14 D(10,1,6,8) -4.5322 estimate D2E/DX2 !
! D15 D(10,1,6,9) -121.1483 estimate D2E/DX2 !
! D16 D(7,6,16,15) 117.4912 estimate D2E/DX2 !
! D17 D(8,6,16,15) 1.1601 estimate D2E/DX2 !
! D18 D(9,6,16,15) -115.1703 estimate D2E/DX2 !
! D19 D(6,1,10,11) 171.4629 estimate D2E/DX2 !
! D20 D(16,1,10,11) -8.4263 estimate D2E/DX2 !
! D21 D(2,1,16,15) -178.841 estimate D2E/DX2 !
! D22 D(10,1,16,15) 5.6872 estimate D2E/DX2 !
! D23 D(1,10,11,12) 180.0 estimate D2E/DX2 !
! D24 D(1,10,11,15) 9.1435 estimate D2E/DX2 !
! D25 D(10,11,15,13) 119.4353 estimate D2E/DX2 !
! D26 D(10,11,15,14) -130.9856 estimate D2E/DX2 !
! D27 D(10,11,15,16) -5.2617 estimate D2E/DX2 !
! D28 D(12,11,15,13) -54.1069 estimate D2E/DX2 !
! D29 D(12,11,15,14) 55.4722 estimate D2E/DX2 !
! D30 D(12,11,15,16) -178.8039 estimate D2E/DX2 !
! D31 D(11,15,16,1) -1.6851 estimate D2E/DX2 !
! D32 D(13,15,16,1) -110.5709 estimate D2E/DX2 !
! D33 D(14,15,16,1) 107.2984 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 90 maximum allowed number of steps= 100.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 78 0 0.116559 0.181091 0.058375
2 7 0 -1.446732 1.546583 -0.116929
3 1 0 -2.238582 0.935455 -0.363931
4 1 0 -1.333313 2.234997 -0.862393
5 1 0 -1.684054 2.039794 0.744998
6 7 0 1.645515 1.506531 0.552949
7 1 0 1.867764 2.193582 -0.168901
8 1 0 2.453226 0.874679 0.652375
9 1 0 1.517125 1.998270 1.438504
10 8 0 1.569666 -1.193074 0.046238
11 6 0 0.904953 -2.511345 -0.087432
12 8 0 1.250215 -3.690447 -0.151286
13 1 0 -0.520181 -3.000878 -1.265702
14 1 0 -0.836484 -3.162974 0.328144
15 6 0 -0.652920 -2.508625 -0.405431
16 8 0 -1.319513 -1.128325 -0.413987
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Pt 0.000000
2 N 2.083069 0.000000
3 H 2.508803 1.030297 0.000000
4 H 2.677400 1.021026 1.660357 0.000000
5 H 2.677393 1.021027 1.660358 1.656753 0.000000
6 N 2.083051 3.164227 4.031501 3.377465 3.377466
7 H 2.677403 3.377453 4.299185 3.275597 3.670732
8 H 2.508767 4.031496 4.801003 4.299170 4.299204
9 H 2.677402 3.377551 4.299265 3.670854 3.275702
10 O 2.000000 4.078113 4.381967 4.583074 4.639655
11 C 2.809278 4.690211 4.673189 5.304542 5.301770
12 O 4.039548 5.890772 5.797922 6.503167 6.499917
13 H 3.504789 4.780960 4.388714 5.313965 5.550305
14 H 3.487670 4.769740 4.386567 5.549983 5.287810
15 C 2.835805 4.142231 3.791798 4.813907 4.803627
16 O 2.000000 2.694357 2.259730 3.393109 3.393098
6 7 8 9 10
6 N 0.000000
7 H 1.021029 0.000000
8 H 1.030301 1.660351 0.000000
9 H 1.021028 1.656758 1.660344 0.000000
10 O 2.747795 3.406550 2.328880 3.482218 0.000000
11 C 4.135439 4.803122 3.796001 4.799987 1.482414
12 O 5.259353 5.916373 4.788891 5.912713 2.525458
13 H 5.321134 5.821311 5.247867 6.037784 3.058890
14 H 5.292933 6.021021 5.218233 5.780210 3.122425
15 C 4.724698 5.340462 4.713156 5.331163 2.621940
16 O 4.082747 4.610191 4.402580 4.610189 2.926322
11 12 13 14 15
11 C 0.000000
12 O 1.230270 0.000000
13 H 1.912843 2.202665 0.000000
14 H 1.905237 2.205084 1.632993 0.000000
15 C 1.590000 2.254599 1.000000 1.000000 0.000000
16 O 2.639628 3.638267 2.206990 2.218981 1.532856
16
16 O 0.000000
Stoichiometry C2H8N2O3Pt
Framework group C1[X(C2H8N2O3Pt)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.470291 0.022592 0.005997
2 7 0 -2.047134 -1.338322 -0.019672
3 1 0 -1.550975 -2.241157 -0.034727
4 1 0 -2.642007 -1.289908 -0.848090
5 1 0 -2.644118 -1.318691 0.808411
6 7 0 -1.572858 1.789677 0.035282
7 1 0 -2.151088 1.948192 -0.791171
8 1 0 -0.831350 2.504877 0.048568
9 1 0 -2.153077 1.919497 0.865337
10 8 0 1.113653 1.236287 -0.128416
11 6 0 2.315778 0.382465 0.024662
12 8 0 3.535885 0.540065 0.032836
13 1 0 2.671575 -1.312111 -0.788227
14 1 0 2.643554 -1.305828 0.844514
15 6 0 2.092332 -1.191742 0.017991
16 8 0 0.629400 -1.647712 -0.021613
---------------------------------------------------------------------
Rotational constants (GHZ): 2.6393554 0.9637671 0.7148584
General basis read from cards: (5D, 7F)
===================================================================================
===================
Pseudopotential Parameters
===================================================================================
===================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent
Coefficient SO-Coeffient
===================================================================================
===================
1 78 18
H and up
2 1.0000000
0.00000000 0.00000000
S - H
2 13.4286510
579.22386100 0.00000000
2 6.7143260
29.66949100 0.00000000
P - H
2 10.3659440
280.86077400 0.00000000
2 5.1829720
26.74538200 0.00000000
D - H
2 7.6004790
120.39644400 0.00000000
2 3.8002400
15.81092100 0.00000000
F - H
2 3.3095690
24.31437600 0.00000000
G - H
2 5.2772890
-24.21867500 0.00000000
2 7
No pseudopotential on this center.
3 1
4 1
5 1
6 7
7 1
8 1
9 1
10 8
11 6
12 8
13 1
14 1
15 6
16 8
===================================================================================
===================
There are 306 symmetry adapted cartesian basis functions of A symmetry.
There are 285 symmetry adapted basis functions of A symmetry.
285 basis functions, 474 primitive gaussians, 306 cartesian basis functions
38 alpha electrons 38 beta electrons
nuclear repulsion energy 515.6580979854 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 7381 NPrTT= 29753 LenC2= 7344 LenP2D= 22966.
LDataN: DoStor=T MaxTD1= 8 Len= 415
NBasis= 285 RedAO= T EigKep= 4.85D-05 NBF= 285
NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285
Defaulting to unpruned grid for atomic number 78.
ExpMin= 7.50D-03 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
EnCoef did 2 forward-backward iterations
SCF Done: E(RTPSSh) = -535.600406352 A.U. after 15 cycles
NFock= 15 Conv=0.24D-08 -V/T= 2.1801
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (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 -- -19.06497 -19.03593 -19.03439 -14.34640 -14.34599
Alpha occ. eigenvalues -- -0.20356 -0.19511 -0.18043
Alpha virt. eigenvalues -- -0.05565 -0.03845 -0.01299 -0.01070 0.00513
Alpha virt. eigenvalues -- 0.01005 0.01480 0.02397 0.02590 0.02729
Alpha virt. eigenvalues -- 46.84321 115.72910
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Pt 17.427775 -0.182488 -0.074030 -0.044415 -0.049807 -0.181496
2 N -0.182488 6.517917 0.363528 0.435555 0.443165 -0.086221
3 H -0.074030 0.363528 0.622623 -0.063780 -0.062791 -0.008072
4 H -0.044415 0.435555 -0.063780 0.715900 -0.118375 -0.009950
5 H -0.049807 0.443165 -0.062791 -0.118375 0.718401 -0.011560
6 N -0.181496 -0.086221 -0.008072 -0.009950 -0.011560 6.513159
7 H -0.043419 -0.011578 -0.000279 -0.000887 -0.004571 0.440796
8 H -0.077748 -0.005561 0.003479 0.000472 0.000704 0.364571
9 H -0.046349 -0.008445 -0.000213 -0.004295 -0.000584 0.428603
10 O -0.061819 -0.000822 -0.005193 -0.002973 -0.002193 -0.038678
11 C -0.050730 0.014461 -0.004737 0.003744 0.003905 -0.005830
12 O 0.031281 0.000195 0.000470 0.000055 0.000072 -0.001471
13 H -0.026751 -0.005347 -0.004318 0.000104 -0.002219 -0.000617
14 H -0.042964 -0.006904 -0.002961 -0.002017 -0.000867 0.000169
15 C -0.111952 -0.024713 -0.003942 -0.005185 -0.007054 -0.001935
16 O -0.060116 -0.046426 0.044395 -0.010669 -0.011315 0.010665
7 8 9 10 11 12
1 Pt -0.043419 -0.077748 -0.046349 -0.061819 -0.050730 0.031281
2 N -0.011578 -0.005561 -0.008445 -0.000822 0.014461 0.000195
3 H -0.000279 0.003479 -0.000213 -0.005193 -0.004737 0.000470
4 H -0.000887 0.000472 -0.004295 -0.002973 0.003744 0.000055
5 H -0.004571 0.000704 -0.000584 -0.002193 0.003905 0.000072
6 N 0.440796 0.364571 0.428603 -0.038678 -0.005830 -0.001471
7 H 0.712039 -0.062817 -0.118106 -0.010275 -0.005893 0.000626
8 H -0.062817 0.642082 -0.072632 0.029196 0.002274 -0.002262
9 H -0.118106 -0.072632 0.729903 -0.002323 -0.004094 0.000452
10 O -0.010275 0.029196 -0.002323 8.999080 0.043549 -0.066030
11 C -0.005893 0.002274 -0.004094 0.043549 5.504490 0.246560
12 O 0.000626 -0.002262 0.000452 -0.066030 0.246560 8.438050
13 H 0.002074 -0.001453 -0.000545 0.029087 -0.118130 0.018819
14 H -0.000415 -0.000911 0.002027 0.038420 -0.163019 0.023155
15 C 0.002318 -0.008456 0.002095 0.002885 0.112643 -0.067614
16 O -0.001853 -0.005093 -0.001569 -0.041487 -0.014701 -0.000305
13 14 15 16
1 Pt -0.026751 -0.042964 -0.111952 -0.060116
2 N -0.005347 -0.006904 -0.024713 -0.046426
3 H -0.004318 -0.002961 -0.003942 0.044395
4 H 0.000104 -0.002017 -0.005185 -0.010669
5 H -0.002219 -0.000867 -0.007054 -0.011315
6 N -0.000617 0.000169 -0.001935 0.010665
7 H 0.002074 -0.000415 0.002318 -0.001853
8 H -0.001453 -0.000911 -0.008456 -0.005093
9 H -0.000545 0.002027 0.002095 -0.001569
10 O 0.029087 0.038420 0.002885 -0.041487
11 C -0.118130 -0.163019 0.112643 -0.014701
12 O 0.018819 0.023155 -0.067614 -0.000305
13 H 1.433613 -0.157021 0.266498 -0.176866
14 H -0.157021 1.418501 0.292658 -0.163725
15 C 0.266498 0.292658 4.456816 0.141099
16 O -0.176866 -0.163725 0.141099 9.290459
Mulliken charges:
1
1 Pt 1.595027
2 N -0.396314
3 H 0.195821
4 H 0.106718
5 H 0.105091
6 N -0.412134
7 H 0.102240
8 H 0.194154
9 H 0.096075
10 O -0.910424
11 C 0.435507
12 O -0.622052
13 H -0.256927
14 H -0.234126
15 C 0.953838
16 O -0.952494
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Pt 1.595027
2 N 0.011315
6 N -0.019665
10 O -0.910424
11 C 0.435507
12 O -0.622052
15 C 0.462785
16 O -0.952494
Electronic spatial extent (au): <R**2>= 1471.8203
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -11.1697 Y= 0.6110 Z= 0.1756
Tot= 11.1877
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -62.9188 YY= -60.1292 ZZ= -64.3014
XY= -5.6018 XZ= 0.1260 YZ= 0.4969
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4690 YY= 2.3206 ZZ= -1.8516
XY= -5.6018 XZ= 0.1260 YZ= 0.4969
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -163.7460 YYY= 20.1256 ZZZ= 0.4435
XYY= -52.7249
XXY= -20.9683 XXZ= -0.7869 XZZ= -24.3498
YZZ= 2.5304
YYZ= 0.7217 XYZ= -0.0156
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1394.0386 YYYY= -489.2557 ZZZZ= -87.2007
XXXY= -55.7630
XXXZ= -4.3532 YYYX= -7.4494 YYYZ= 1.5934
ZZZX= -0.2751
ZZZY= 0.6735 XXYY= -261.2473 XXZZ= -193.3335
YYZZ= -96.0952
XXYZ= 0.9706 YYXZ= 0.2878 ZZXY= -2.7995
N-N= 5.156580979854D+02 E-N=-2.257582908332D+03 KE= 4.538564025098D+02
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 78 -0.008622356 -0.000117180 -0.010035343
2 7 -0.001417464 -0.005813236 0.002851741
3 1 0.002004222 0.001140591 0.000700328
4 1 -0.000301671 -0.000681944 0.000108153
5 1 -0.001633297 0.000205156 -0.000665601
6 7 0.004301680 -0.005666508 0.000616464
7 1 0.001203731 -0.000319932 0.000442221
8 1 -0.001416557 0.003859955 -0.000157128
9 1 0.001356294 -0.000275079 -0.000148900
10 8 -0.023270320 -0.073327027 0.001670925
11 6 -0.022444656 0.029313034 -0.018368641
12 8 0.044561115 0.034618370 0.015016053
13 1 -0.017208292 -0.028690420 -0.083092592
14 1 -0.049796967 -0.044066939 0.063059049
15 6 0.047887011 0.137680297 0.026154245
16 8 0.024797527 -0.047859137 0.001849026
-------------------------------------------------------------------
Cartesian Forces: Max 0.137680297 RMS 0.033101785
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.084229961 RMS 0.020892324
Search for a local minimum.
Step number 1 out of a maximum of 90
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 0.00230 0.00230 0.00234 0.00241
Eigenvalues --- 0.00342 0.00445 0.04615 0.04642 0.05084
Eigenvalues --- 0.06188 0.06204 0.06538 0.11227 0.11258
Eigenvalues --- 0.12275 0.15153 0.15904 0.15904 0.15985
Eigenvalues --- 0.15990 0.15999 0.15999 0.15999 0.16000
Eigenvalues --- 0.20011 0.20317 0.23461 0.24548 0.24726
Eigenvalues --- 0.24941 0.28863 0.33739 0.42734 0.42735
Eigenvalues --- 0.44174 0.44174 0.44175 0.44175 0.47688
Eigenvalues --- 0.47688 0.90974
RFO step: Lambda=-9.06429062D-02 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.623
Iteration 1 RMS(Cart)= 0.05295469 RMS(Int)= 0.00291808
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.93643 -0.00261 0.00000 -0.00653 -0.00653 3.92990
R2 3.93640 0.00265 0.00000 0.00661 0.00661 3.94300
R3 3.77945 -0.00747 0.00000 -0.01141 -0.01141 3.76804
R4 3.77945 -0.01582 0.00000 -0.02910 -0.02903 3.75042
R5 1.94698 -0.00238 0.00000 -0.00287 -0.00287 1.94411
R6 1.92946 -0.00058 0.00000 -0.00068 -0.00068 1.92878
R7 1.92946 -0.00008 0.00000 -0.00009 -0.00009 1.92937
R8 1.92947 -0.00027 0.00000 -0.00031 -0.00031 1.92915
R9 1.94699 -0.00349 0.00000 -0.00420 -0.00420 1.94278
R10 1.92946 -0.00043 0.00000 -0.00050 -0.00050 1.92896
R11 2.80136 -0.07209 0.00000 -0.10556 -0.10553 2.69582
R12 2.32487 -0.02145 0.00000 -0.01336 -0.01336 2.31151
R13 3.00466 0.00767 0.00000 0.00848 0.00841 3.01308
R14 1.88973 0.08333 0.00000 0.09150 0.09150 1.98123
R15 1.88973 0.08423 0.00000 0.09249 0.09249 1.98222
R16 2.89668 -0.05390 0.00000 -0.09008 -0.09011 2.80657
A1 1.72513 0.00934 0.00000 0.02443 0.02439 1.74952
A2 1.44086 -0.00037 0.00000 -0.00422 -0.00421 1.43665
A3 1.47599 -0.00108 0.00000 -0.00628 -0.00627 1.46972
A4 1.64127 -0.00783 0.00000 -0.01365 -0.01373 1.62754
A5 1.78047 -0.00061 0.00000 -0.00239 -0.00239 1.77808
A6 2.00430 -0.00065 0.00000 -0.00120 -0.00119 2.00311
A7 2.00429 0.00230 0.00000 0.00629 0.00627 2.01056
A8 1.88627 0.00023 0.00000 -0.00058 -0.00056 1.88571
A9 1.88627 -0.00025 0.00000 -0.00114 -0.00115 1.88512
A10 1.89280 -0.00104 0.00000 -0.00142 -0.00143 1.89138
A11 2.00433 0.00053 0.00000 0.00155 0.00155 2.00588
A12 1.78044 0.00270 0.00000 0.00619 0.00619 1.78663
A13 2.00433 0.00074 0.00000 0.00219 0.00218 2.00650
A14 1.88625 -0.00152 0.00000 -0.00448 -0.00448 1.88177
A15 1.89281 -0.00119 0.00000 -0.00223 -0.00224 1.89056
A16 1.88624 -0.00134 0.00000 -0.00364 -0.00365 1.88259
A17 1.86060 0.00421 0.00000 0.00991 0.01000 1.87061
A18 2.39077 -0.06276 0.00000 -0.11084 -0.11126 2.27951
A19 2.04413 0.00175 0.00000 -0.00382 -0.00411 2.04001
A20 1.84027 0.06174 0.00000 0.11893 0.11906 1.95933
A21 1.61196 0.02508 0.00000 0.08308 0.08308 1.69504
A22 1.60282 0.02785 0.00000 0.09252 0.09292 1.69574
A23 2.01389 0.00259 0.00000 0.00939 0.00979 2.02369
A24 1.91063 0.00999 0.00000 0.01949 0.01105 1.92169
A25 2.08999 -0.01994 0.00000 -0.05871 -0.06142 2.02857
A26 2.11005 -0.02009 0.00000 -0.06293 -0.06702 2.04303
A27 1.85040 -0.00019 0.00000 0.00116 0.00083 1.85124
A28 3.08213 -0.00820 0.00000 -0.01787 -0.01794 3.06419
A29 3.11727 -0.00891 0.00000 -0.01993 -0.02001 3.09726
A30 3.06256 0.00442 0.00000 0.02632 0.02603 3.08859
A31 3.13966 -0.00109 0.00000 -0.00435 -0.00394 3.13572
D1 3.14159 -0.00030 0.00000 -0.00116 -0.00100 3.14058
D2 1.10621 0.00011 0.00000 0.00159 0.00171 1.10793
D3 -1.10623 0.00009 0.00000 -0.00107 -0.00093 -1.10716
D4 -0.00001 -0.00080 0.00000 -0.00459 -0.00454 -0.00455
D5 -2.03538 -0.00038 0.00000 -0.00184 -0.00183 -2.03721
D6 2.03536 -0.00040 0.00000 -0.00449 -0.00447 2.03089
D7 -0.13427 0.00094 0.00000 0.00612 0.00589 -0.12838
D8 -2.14270 0.00207 0.00000 0.00742 0.00730 -2.13540
D9 1.90445 -0.00151 0.00000 -0.00355 -0.00369 1.90076
D10 -1.10615 -0.00189 0.00000 -0.01451 -0.01450 -1.12065
D11 -3.14150 -0.00199 0.00000 -0.01373 -0.01374 3.12795
D12 1.10635 -0.00242 0.00000 -0.01426 -0.01427 1.09208
D13 1.95625 0.00252 0.00000 0.01195 0.01179 1.96803
D14 -0.07910 0.00241 0.00000 0.01272 0.01254 -0.06656
D15 -2.11444 0.00199 0.00000 0.01219 0.01201 -2.10243
D16 2.05061 -0.00164 0.00000 -0.00129 -0.00115 2.04946
D17 0.02025 0.00001 0.00000 0.00303 0.00323 0.02347
D18 -2.01010 0.00151 0.00000 0.00728 0.00747 -2.00263
D19 2.99259 0.00122 0.00000 0.00981 0.00995 3.00254
D20 -0.14707 0.00231 0.00000 0.01415 0.01389 -0.13318
D21 -3.12137 0.00194 0.00000 0.01622 0.01637 -3.10499
D22 0.09926 -0.00248 0.00000 -0.01010 -0.00966 0.08960
D23 3.14159 0.01102 0.00000 0.03750 0.03352 -3.10808
D24 0.15958 -0.00292 0.00000 -0.01749 -0.01725 0.14234
D25 2.08454 -0.00562 0.00000 -0.00350 -0.00451 2.08002
D26 -2.28613 0.00714 0.00000 0.02517 0.02720 -2.25893
D27 -0.09183 0.00153 0.00000 0.01130 0.01138 -0.08045
D28 -0.94434 -0.00588 0.00000 -0.02501 -0.02801 -0.97235
D29 0.96817 0.00688 0.00000 0.00366 0.00370 0.97187
D30 -3.12072 0.00127 0.00000 -0.01021 -0.01212 -3.13283
D31 -0.02941 -0.00028 0.00000 0.00004 -0.00015 -0.02956
D32 -1.92983 -0.02214 0.00000 -0.07809 -0.07485 -2.00467
D33 1.87271 0.02553 0.00000 0.08912 0.08461 1.95732
Item Value Threshold Converged?
Maximum Force 0.084230 0.000450 NO
RMS Force 0.020892 0.000300 NO
Maximum Displacement 0.250446 0.001800 NO
RMS Displacement 0.053893 0.001200 NO
Predicted change in Energy=-4.365728D-02
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.117729 0.177962 0.043703
2 7 0 -1.461496 1.521647 -0.115550
3 1 0 -2.243008 0.901161 -0.365801
4 1 0 -1.359192 2.215882 -0.856723
5 1 0 -1.707949 2.007078 0.748171
6 7 0 1.665842 1.483063 0.547428
7 1 0 1.900941 2.169331 -0.170852
8 1 0 2.466637 0.846266 0.648220
9 1 0 1.543500 1.974988 1.433430
10 8 0 1.551918 -1.207236 0.058290
11 6 0 0.914107 -2.475562 -0.081864
12 8 0 1.382746 -3.605362 -0.093838
13 1 0 -0.591373 -2.966825 -1.326039
14 1 0 -0.941968 -3.130338 0.349027
15 6 0 -0.646842 -2.465630 -0.406849
16 8 0 -1.298348 -1.131112 -0.425162
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.079616 0.000000
3 H 2.502756 1.028780 0.000000
4 H 2.673047 1.020669 1.658501 0.000000
5 H 2.678627 1.020978 1.658394 1.655570 0.000000
6 N 2.086547 3.197072 4.056070 3.414600 3.420140
7 H 2.681684 3.424695 4.338038 3.331825 3.727603
8 H 2.515837 4.058289 4.817884 4.333320 4.334125
9 H 2.682064 3.410991 4.327583 3.705192 3.323031
10 O 1.993962 4.069114 4.361955 4.585798 4.629739
11 C 2.773297 4.649979 4.631442 5.270478 5.259106
12 O 3.991582 5.863139 5.790406 6.479745 6.462264
13 H 3.502670 4.729564 4.314078 5.260252 5.503526
14 H 3.487267 4.703903 4.296122 5.496360 5.209518
15 C 2.788574 4.080060 3.726219 4.756719 4.739740
16 O 1.984637 2.675744 2.241883 3.375251 3.375310
6 7 8 9 10
6 N 0.000000
7 H 1.020863 0.000000
8 H 1.028076 1.655714 0.000000
9 H 1.020763 1.655069 1.656125 0.000000
10 O 2.736775 3.402282 2.324134 3.466645 0.000000
11 C 4.078213 4.749399 3.738705 4.743379 1.426569
12 O 5.136480 5.798408 4.641386 5.787806 2.408894
13 H 5.329765 5.824618 5.271507 6.049286 3.099390
14 H 5.303159 6.036464 5.246092 5.780816 3.162644
15 C 4.674540 5.294313 4.666431 5.282359 2.575744
16 O 4.070168 4.603591 4.386033 4.601991 2.891979
11 12 13 14 15
11 C 0.000000
12 O 1.223198 0.000000
13 H 2.013897 2.413129 0.000000
14 H 2.014798 2.413726 1.719156 0.000000
15 C 1.594452 2.348658 1.048419 1.048944 0.000000
16 O 2.611581 3.663326 2.163616 2.173310 1.485171
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.464569 0.025970 0.000534
2 7 0 -2.062259 -1.305256 0.005764
3 1 0 -1.580604 -2.214139 -0.012336
4 1 0 -2.666526 -1.251296 -0.815037
5 1 0 -2.649747 -1.275910 0.840265
6 7 0 -1.493718 1.840717 0.035533
7 1 0 -2.067241 2.026082 -0.788404
8 1 0 -0.728745 2.527462 0.047321
9 1 0 -2.066197 1.995378 0.866380
10 8 0 1.157896 1.179580 -0.112052
11 6 0 2.292445 0.325260 0.022230
12 8 0 3.487223 0.586309 0.046169
13 1 0 2.589017 -1.472961 -0.834641
14 1 0 2.555714 -1.476719 0.884189
15 6 0 2.017351 -1.245261 0.014202
16 8 0 0.590354 -1.654864 -0.026253
---------------------------------------------------------------------
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
Initial guess from the checkpoint file: "nedapt_r1_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999962 0.000536 0.000064 0.008746 Ang= 1.00 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 13 Conv=0.40D-08 -V/T= 2.1802
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 -0.004871056 0.006624383 -0.005621332
2 7 -0.000604309 -0.003708493 0.001990847
3 1 0.001063479 0.000486022 0.000413024
4 1 -0.000535751 -0.000225573 -0.000112295
5 1 -0.001229682 0.000079868 -0.000468858
6 7 0.002523175 -0.004053897 0.000086315
7 1 0.000926644 -0.000068943 0.000270975
8 1 -0.000586713 0.002173416 -0.000078781
9 1 0.001024913 -0.000095736 0.000014310
10 8 -0.021218893 -0.054511897 0.000886198
11 6 -0.015979760 0.023849685 -0.013714629
12 8 0.021524983 0.024644988 0.008938025
13 1 -0.014894860 -0.010847187 -0.037738008
14 1 -0.030063859 -0.016552867 0.025585682
15 6 0.043772396 0.066876735 0.017884025
16 8 0.019149292 -0.034670505 0.001664501
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Update second derivatives using D2CorX and points 1 2
DE= -4.45D-02 DEPred=-4.37D-02 R= 1.02D+00
TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8832D-01
Trust test= 1.02D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00230 0.00231 0.00233 0.00236
Eigenvalues --- 0.00335 0.00395 0.04575 0.04607 0.04803
Eigenvalues --- 0.06157 0.06215 0.07265 0.11357 0.11720
Eigenvalues --- 0.12274 0.14601 0.15904 0.15908 0.15983
Eigenvalues --- 0.15994 0.15996 0.15997 0.15998 0.16001
Eigenvalues --- 0.19960 0.20041 0.22030 0.23600 0.24900
Eigenvalues --- 0.27048 0.27800 0.31552 0.42734 0.42735
Eigenvalues --- 0.44174 0.44174 0.44175 0.44175 0.47687
Eigenvalues --- 0.51929 0.90657
Quartic linear search produced a step of 1.42653.
R1 3.92990 -0.00131 -0.00931 0.00173 -0.00759 3.92232
R2 3.94300 0.00168 0.00943 0.00298 0.01242 3.95542
R3 3.76804 -0.00439 -0.01628 0.00530 -0.01112 3.75692
R4 3.75042 -0.00908 -0.04141 0.00453 -0.03705 3.71337
R5 1.94411 -0.00119 -0.00409 0.00064 -0.00345 1.94067
R6 1.92878 -0.00013 -0.00096 0.00098 0.00001 1.92880
R7 1.92937 -0.00006 -0.00013 -0.00009 -0.00022 1.92915
R8 1.92915 -0.00002 -0.00045 0.00065 0.00020 1.92935
R9 1.94278 -0.00182 -0.00600 0.00056 -0.00544 1.93734
R10 1.92896 -0.00015 -0.00071 0.00045 -0.00026 1.92870
R11 2.69582 -0.05213 -0.15055 -0.08732 -0.23755 2.45827
R12 2.31151 -0.01460 -0.01906 -0.00733 -0.02640 2.28511
R13 3.01308 -0.00801 0.01200 -0.12327 -0.11107 2.90201
R14 1.98123 0.03749 0.13053 -0.04087 0.08965 2.07088
R15 1.98222 0.03738 0.13194 -0.04384 0.08810 2.07032
R16 2.80657 -0.03584 -0.12855 -0.05198 -0.18061 2.62596
A1 1.74952 0.00710 0.03479 0.04513 0.08014 1.82966
A2 1.43665 0.00212 -0.00600 0.01284 0.00740 1.44405
A3 1.46972 0.00142 -0.00895 0.00772 -0.00024 1.46948
A4 1.62754 -0.01062 -0.01959 -0.06675 -0.08728 1.54026
A5 1.77808 -0.00051 -0.00341 -0.00645 -0.00983 1.76825
A6 2.00311 -0.00003 -0.00170 0.00722 0.00571 2.00882
A7 2.01056 0.00149 0.00895 0.00531 0.01400 2.02457
A8 1.88571 0.00014 -0.00080 -0.00339 -0.00385 1.88186
A9 1.88512 -0.00009 -0.00164 -0.00340 -0.00553 1.87959
A10 1.89138 -0.00103 -0.00204 -0.00092 -0.00297 1.88841
A11 2.00588 0.00044 0.00221 0.00354 0.00577 2.01164
A12 1.78663 0.00170 0.00883 0.00044 0.00937 1.79600
A13 2.00650 0.00057 0.00311 0.00381 0.00666 2.01316
A14 1.88177 -0.00088 -0.00639 -0.00309 -0.00940 1.87237
A15 1.89056 -0.00108 -0.00320 -0.00247 -0.00585 1.88471
A16 1.88259 -0.00079 -0.00521 -0.00301 -0.00811 1.87447
A17 1.87061 0.00526 0.01427 0.03821 0.05245 1.92305
A18 2.27951 -0.03623 -0.15872 -0.00721 -0.16909 2.11042
A19 2.04001 0.00267 -0.00587 0.01192 0.00192 2.04193
A20 1.95933 0.03391 0.16984 0.00545 0.16996 2.12929
A21 1.69504 0.01600 0.11851 0.04712 0.16012 1.85516
A22 1.69574 0.01800 0.13255 0.04862 0.17631 1.87206
A23 2.02369 0.00138 0.01397 -0.00185 0.01354 2.03723
A24 1.92169 0.00234 0.01577 -0.01694 -0.04368 1.87801
A25 2.02857 -0.01313 -0.08762 -0.02207 -0.11600 1.91257
A26 2.04303 -0.01401 -0.09561 -0.02988 -0.14052 1.90251
A27 1.85124 0.00164 0.00119 0.02987 0.02923 1.88047
A28 3.06419 -0.00850 -0.02559 -0.05391 -0.07989 2.98431
A29 3.09726 -0.00921 -0.02854 -0.05903 -0.08752 3.00974
A30 3.08859 0.00302 0.03714 0.08667 0.12072 3.20932
A31 3.13572 -0.00057 -0.00562 0.01279 0.01418 3.14990
D1 3.14058 -0.00027 -0.00143 -0.02007 -0.01814 3.12245
D2 1.10793 -0.00011 0.00245 -0.01536 -0.01007 1.09786
D3 -1.10716 0.00001 -0.00133 -0.02573 -0.02451 -1.13167
D4 -0.00455 -0.00049 -0.00648 -0.00794 -0.01527 -0.01982
D5 -2.03721 -0.00034 -0.00261 -0.00323 -0.00720 -2.04441
D6 2.03089 -0.00021 -0.00638 -0.01360 -0.02163 2.00926
D7 -0.12838 0.00080 0.00840 0.04322 0.04838 -0.08001
D8 -2.13540 0.00209 0.01041 0.04349 0.05275 -2.08265
D9 1.90076 -0.00153 -0.00526 0.00762 0.00184 1.90260
D10 -1.12065 -0.00116 -0.02068 -0.04315 -0.06339 -1.18403
D11 3.12795 -0.00138 -0.01960 -0.04140 -0.06079 3.06715
D12 1.09208 -0.00177 -0.02036 -0.03989 -0.06021 1.03187
D13 1.96803 0.00189 0.01681 0.04292 0.05767 2.02571
D14 -0.06656 0.00167 0.01789 0.04466 0.06027 -0.00629
D15 -2.10243 0.00128 0.01713 0.04618 0.06085 -2.04158
D16 2.04946 -0.00168 -0.00164 -0.01126 -0.01148 2.03798
D17 0.02347 0.00002 0.00460 0.00562 0.01230 0.03578
D18 -2.00263 0.00155 0.01065 0.01640 0.02965 -1.97298
D19 3.00254 0.00117 0.01419 0.07715 0.09446 3.09701
D20 -0.13318 0.00174 0.01981 0.06436 0.08028 -0.05290
D21 -3.10499 0.00138 0.02336 0.04963 0.07465 -3.03034
D22 0.08960 -0.00164 -0.01378 -0.03704 -0.04607 0.04353
D23 -3.10808 0.00514 0.04781 0.05633 0.07379 -3.03428
D24 0.14234 -0.00176 -0.02460 -0.07130 -0.09366 0.04868
D25 2.08002 -0.00326 -0.00644 0.05620 0.04505 2.12507
D26 -2.25893 0.00538 0.03880 0.05643 0.10587 -2.15307
D27 -0.08045 0.00126 0.01623 0.05226 0.06654 -0.01391
D28 -0.97235 -0.00489 -0.03996 -0.04755 -0.10347 -1.07583
D29 0.97187 0.00374 0.00528 -0.04732 -0.04266 0.92922
D30 -3.13283 -0.00037 -0.01729 -0.05149 -0.08198 3.06837
D31 -0.02956 -0.00041 -0.00021 -0.00004 0.00049 -0.02907
D32 -2.00467 -0.01313 -0.10677 -0.04538 -0.13328 -2.13795
D33 1.95732 0.01443 0.12070 0.04175 0.13687 2.09419
RMS Force 0.012000 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.126210 0.203578 -0.001763
2 7 0 -1.515842 1.469841 -0.093216
3 1 0 -2.259363 0.816171 -0.366218
4 1 0 -1.462122 2.197586 -0.806855
5 1 0 -1.794031 1.906171 0.786774
6 7 0 1.731115 1.443844 0.515114
7 1 0 2.007206 2.119371 -0.198901
8 1 0 2.506281 0.781790 0.623905
9 1 0 1.630070 1.943440 1.399347
10 8 0 1.470024 -1.254752 0.139286
11 6 0 0.904927 -2.407590 -0.070161
12 8 0 1.521096 -3.437533 0.077447
13 1 0 -0.671628 -2.892886 -1.405245
14 1 0 -1.104845 -3.022014 0.304415
15 6 0 -0.587550 -2.396863 -0.431693
16 8 0 -1.208305 -1.154840 -0.486646
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.075601 0.000000
3 H 2.489790 1.026956 0.000000
4 H 2.673395 1.020676 1.654709 0.000000
5 H 2.684761 1.020860 1.653489 1.653705 0.000000
6 N 2.093117 3.303554 4.134566 3.537301 3.565698
7 H 2.692076 3.583981 4.464296 3.523062 3.932736
8 H 2.527949 4.143084 4.867534 4.449694 4.447858
9 H 2.692921 3.514086 4.417651 3.807042 3.478664
10 O 1.988079 4.048810 4.295647 4.627235 4.589633
11 C 2.725671 4.571119 4.526922 5.230038 5.160160
12 O 3.899958 5.773598 5.708126 6.437092 6.328380
13 H 3.492048 4.633304 4.166243 5.186122 5.394042
14 H 3.466076 4.528111 4.063782 5.348532 4.999466
15 C 2.730675 3.990951 3.622545 4.691970 4.632101
16 O 1.965030 2.671763 2.236987 3.377235 3.366670
6 7 8 9 10
6 N 0.000000
7 H 1.020971 0.000000
8 H 1.025199 1.647789 0.000000
9 H 1.020625 1.651539 1.648784 0.000000
10 O 2.737121 3.433313 2.335848 3.441192 0.000000
11 C 3.982295 4.661006 3.635685 4.649382 1.300861
12 O 4.905456 5.584966 4.367137 5.542036 2.184254
13 H 5.316783 5.809831 5.264959 6.045957 3.107367
14 H 5.294426 6.030922 5.254638 5.773592 3.127368
15 C 4.585158 5.213762 4.559595 5.206609 2.421579
16 O 4.049305 4.598126 4.333821 4.605723 2.752312
11 12 13 14 15
11 C 0.000000
12 O 1.209228 0.000000
13 H 2.122142 2.702416 0.000000
14 H 2.134714 2.668283 1.768414 0.000000
15 C 1.535679 2.405952 1.095862 1.095565 0.000000
16 O 2.491705 3.602571 2.037805 2.030473 1.389596
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.468027 0.032783 -0.018612
2 7 0 -2.058062 -1.293909 0.122087
3 1 0 -1.570960 -2.197113 0.082180
4 1 0 -2.719361 -1.261026 -0.654690
5 1 0 -2.588564 -1.265767 0.993828
6 7 0 -1.349508 1.930956 0.014079
7 1 0 -1.911029 2.164713 -0.805941
8 1 0 -0.539567 2.559458 0.017756
9 1 0 -1.902916 2.141426 0.845414
10 8 0 1.241068 1.048346 -0.027708
11 6 0 2.250508 0.228466 0.004937
12 8 0 3.381955 0.640161 0.117051
13 1 0 2.443849 -1.679723 -0.903315
14 1 0 2.388433 -1.721002 0.863749
15 6 0 1.930129 -1.273126 -0.024860
16 8 0 0.586398 -1.624683 -0.066956
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999931 0.000922 -0.000043 0.011699 Ang= 1.34 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 13 Conv=0.59D-08 -V/T= 2.1789
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 -0.000064431 0.002397299 0.005461878
2 7 0.001008464 0.001875974 -0.003594133
3 1 0.000166766 -0.000676714 -0.000017515
4 1 -0.001516192 0.000720849 -0.000011518
5 1 0.000535056 -0.000271054 0.000090656
6 7 -0.000622443 0.000951570 -0.000018858
7 1 0.000214456 0.000257324 0.000141501
8 1 -0.000092440 -0.000511060 0.000126051
9 1 0.000738644 0.000335674 0.000190253
10 8 0.008240119 0.036509359 -0.000489210
11 6 -0.019072339 -0.014274445 0.002878984
12 8 0.010415414 -0.024793148 -0.001747212
13 1 -0.000304649 -0.004632085 -0.004908901
14 1 0.000339332 -0.006049731 0.003743710
15 6 0.004964428 -0.015739175 -0.002045484
16 8 -0.004950186 0.023899361 0.000199796
-------------------------------------------------------------------
Berny optimization.
DE= -2.29D-02 DEPred=-3.01D-02 R= 7.62D-01
TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 8.4853D-01 2.0284D+00
Trust test= 7.62D-01 RLast= 6.76D-01 DXMaxT set to 8.49D-01
ITU= 1 1 0
Eigenvalues --- 0.00230 0.00230 0.00231 0.00236 0.00241
Eigenvalues --- 0.00329 0.00351 0.04360 0.04408 0.04480
Eigenvalues --- 0.06122 0.06261 0.07358 0.11229 0.12226
Eigenvalues --- 0.12352 0.14692 0.15901 0.15908 0.15938
Eigenvalues --- 0.15963 0.15977 0.15992 0.15993 0.16005
Eigenvalues --- 0.20054 0.20100 0.22877 0.23618 0.25078
Eigenvalues --- 0.26908 0.29979 0.37315 0.42734 0.42736
Eigenvalues --- 0.44174 0.44174 0.44175 0.44177 0.47684
Eigenvalues --- 0.49821 0.92584
Quartic linear search produced a step of -0.20304.
R1 3.92232 0.00102 0.00154 0.00235 0.00387 3.92619
R2 3.95542 0.00090 -0.00252 0.00810 0.00558 3.96100
R3 3.75692 0.00067 0.00226 -0.00129 0.00082 3.75775
R4 3.71337 0.00191 0.00752 -0.00521 0.00197 3.71534
R5 1.94067 0.00033 0.00070 -0.00034 0.00036 1.94103
R6 1.92880 0.00043 0.00000 0.00073 0.00073 1.92953
R7 1.92915 -0.00018 0.00005 -0.00038 -0.00033 1.92881
R8 1.92935 0.00014 -0.00004 0.00027 0.00023 1.92958
R9 1.93734 0.00026 0.00110 -0.00099 0.00012 1.93746
R10 1.92870 0.00026 0.00005 0.00037 0.00042 1.92912
R11 2.45827 0.03822 0.04823 0.02761 0.07607 2.53434
R12 2.28511 0.02621 0.00536 0.01659 0.02195 2.30706
R13 2.90201 0.00108 0.02255 -0.02069 0.00223 2.90424
R14 2.07088 0.00648 -0.01820 0.03596 0.01776 2.08864
R15 2.07032 0.00581 -0.01789 0.03458 0.01669 2.08701
R16 2.62596 0.02665 0.03667 0.02365 0.06040 2.68636
A1 1.82966 -0.00023 -0.01627 0.02442 0.00879 1.83845
A2 1.44405 0.00024 -0.00150 0.00089 -0.00026 1.44379
A3 1.46948 0.00092 0.00005 0.00308 0.00383 1.47331
A4 1.54026 -0.00095 0.01772 -0.02941 -0.01208 1.52817
A5 1.76825 -0.00102 0.00200 -0.01051 -0.00869 1.75956
A6 2.00882 0.00260 -0.00116 0.01620 0.01506 2.02388
A7 2.02457 -0.00134 -0.00284 -0.00133 -0.00390 2.02066
A8 1.88186 -0.00018 0.00078 -0.00261 -0.00232 1.87954
A9 1.87959 0.00052 0.00112 -0.00374 -0.00266 1.87693
A10 1.88841 -0.00063 0.00060 -0.00026 0.00058 1.88898
A11 2.01164 0.00023 -0.00117 0.00384 0.00266 2.01430
A12 1.79600 -0.00076 -0.00190 -0.00262 -0.00451 1.79148
A13 2.01316 0.00105 -0.00135 0.00795 0.00660 2.01976
A14 1.87237 0.00021 0.00191 -0.00350 -0.00159 1.87079
A15 1.88471 -0.00063 0.00119 -0.00225 -0.00108 1.88363
A16 1.87447 -0.00016 0.00165 -0.00503 -0.00337 1.87111
A17 1.92305 0.00609 -0.01065 0.03450 0.02427 1.94733
A18 2.11042 0.00940 0.03433 -0.01938 0.01388 2.12430
A19 2.04193 -0.00777 -0.00039 -0.02065 -0.02084 2.02109
A20 2.12929 -0.00149 -0.03451 0.04359 0.00779 2.13708
A21 1.85516 0.00100 -0.03251 0.04778 0.01580 1.87096
A22 1.87206 -0.00182 -0.03580 0.03852 0.00334 1.87539
A23 2.03723 -0.00589 -0.00275 -0.01718 -0.01941 2.01782
A24 1.87801 -0.00107 0.00887 -0.02026 -0.00559 1.87241
A25 1.91257 0.00229 0.02355 -0.03118 -0.00704 1.90553
A26 1.90251 0.00553 0.02853 -0.01650 0.01360 1.91611
A27 1.88047 0.00848 -0.00593 0.03360 0.02788 1.90834
A28 2.98431 -0.00071 0.01622 -0.02853 -0.01234 2.97196
A29 3.00974 -0.00003 0.01777 -0.02634 -0.00825 3.00148
A30 3.20932 -0.00291 -0.02451 -0.14438 -0.16826 3.04105
A31 3.14990 -0.00032 -0.00288 -0.01575 -0.02072 3.12918
D1 3.12245 0.00038 0.00368 -0.00432 -0.00221 3.12023
D2 1.09786 0.00006 0.00204 -0.00201 -0.00077 1.09708
D3 -1.13167 -0.00026 0.00498 -0.01620 -0.01270 -1.14437
D4 -0.01982 0.00044 0.00310 -0.00265 0.00025 -0.01957
D5 -2.04441 0.00012 0.00146 -0.00034 0.00169 -2.04272
D6 2.00926 -0.00020 0.00439 -0.01453 -0.01024 1.99902
D7 -0.08001 -0.00008 -0.00982 0.02883 0.02118 -0.05883
D8 -2.08265 0.00050 -0.01071 0.06500 0.05396 -2.02869
D9 1.90260 -0.00026 -0.00037 0.03305 0.03436 1.93696
D10 -1.18403 0.00166 0.01287 0.09880 0.11141 -1.07262
D11 3.06715 0.00178 0.01234 0.10283 0.11492 -3.10111
D12 1.03187 0.00194 0.01222 0.10669 0.11868 1.15055
D13 2.02571 -0.00128 -0.01171 -0.04658 -0.05797 1.96774
D14 -0.00629 -0.00116 -0.01224 -0.04256 -0.05446 -0.06075
D15 -2.04158 -0.00099 -0.01235 -0.03869 -0.05070 -2.09228
D16 2.03798 -0.00080 0.00233 -0.05515 -0.05290 1.98508
D17 0.03578 -0.00068 -0.00250 -0.04694 -0.04954 -0.01376
D18 -1.97298 -0.00040 -0.00602 -0.03480 -0.04090 -2.01388
D19 3.09701 -0.00106 -0.01918 -0.00261 -0.02350 3.07351
D20 -0.05290 -0.00073 -0.01630 0.01315 -0.00278 -0.05568
D21 -3.03034 -0.00240 -0.01516 -0.15048 -0.16573 3.08711
D22 0.04353 0.00050 0.00935 -0.00611 0.00253 0.04606
D23 -3.03428 -0.00181 -0.01498 -0.08530 -0.09581 -3.13009
D24 0.04868 0.00083 0.01902 -0.01659 0.00240 0.05108
D25 2.12507 -0.00067 -0.00915 -0.00151 -0.01009 2.11499
D26 -2.15307 -0.00227 -0.02150 0.01607 -0.00727 -2.16034
D27 -0.01391 -0.00051 -0.01351 0.01317 -0.00020 -0.01411
D28 -1.07583 0.00238 0.02101 0.06570 0.08912 -0.98671
D29 0.92922 0.00078 0.00866 0.08328 0.09193 1.02115
D30 3.06837 0.00254 0.01664 0.08037 0.09901 -3.11580
D31 -0.02907 0.00008 -0.00010 -0.00129 -0.00152 -0.03059
D32 -2.13795 0.00113 0.02706 -0.02757 -0.00317 -2.14112
D33 2.09419 -0.00210 -0.02779 0.02434 -0.00021 2.09398
RMS Force 0.006474 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.108000 0.213849 0.101342
2 7 0 -1.507990 1.493478 -0.158955
3 1 0 -2.246024 0.823790 -0.407660
4 1 0 -1.427695 2.164961 -0.923957
5 1 0 -1.815911 1.994899 0.675045
6 7 0 1.727409 1.456021 0.578873
7 1 0 1.984125 2.136298 -0.138028
8 1 0 2.504203 0.791584 0.658077
9 1 0 1.659801 1.949204 1.470126
10 8 0 1.472846 -1.232209 0.083932
11 6 0 0.915242 -2.434106 -0.123698
12 8 0 1.584266 -3.454757 -0.157480
13 1 0 -0.772949 -2.891524 -1.360146
14 1 0 -1.058784 -3.101602 0.383608
15 6 0 -0.601988 -2.434281 -0.368531
16 8 0 -1.231308 -1.160289 -0.326957
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.077650 0.000000
3 H 2.484460 1.027147 0.000000
4 H 2.686343 1.021061 1.653773 0.000000
5 H 2.683786 1.020683 1.651891 1.654219 0.000000
6 N 2.096071 3.318674 4.142600 3.565918 3.585353
7 H 2.696842 3.550848 4.437290 3.501289 3.888619
8 H 2.526959 4.154261 4.868417 4.455201 4.484600
9 H 2.700576 3.591168 4.477511 3.912904 3.565784
10 O 1.988515 4.046449 4.277709 4.579273 4.645381
11 C 2.777399 4.615107 4.548420 5.223139 5.264340
12 O 3.962956 5.834987 5.748015 6.421886 6.477118
13 H 3.543355 4.605583 4.108617 5.117323 5.395082
14 H 3.526085 4.648755 4.176643 5.438981 5.160669
15 C 2.781628 4.036342 3.649577 4.705669 4.709596
16 O 1.966072 2.673435 2.229962 3.384119 3.361693
6 7 8 9 10
6 N 0.000000
7 H 1.021091 0.000000
8 H 1.025260 1.646973 0.000000
9 H 1.020848 1.651166 1.646973 0.000000
10 O 2.745242 3.414310 2.342878 3.475323 0.000000
11 C 4.035630 4.693752 3.679816 4.723140 1.341115
12 O 4.967741 5.605369 4.420727 5.644253 2.238395
13 H 5.377057 5.862937 5.327123 6.112394 3.143611
14 H 5.345366 6.080049 5.284611 5.837968 3.161264
15 C 4.632291 5.256549 4.594405 5.264151 2.440213
16 O 4.052112 4.608924 4.328295 4.610527 2.736138
11 12 13 14 15
11 C 0.000000
12 O 1.220845 0.000000
13 H 2.141967 2.705569 0.000000
14 H 2.144689 2.720884 1.779470 0.000000
15 C 1.536857 2.421905 1.105260 1.104397 0.000000
16 O 2.504316 3.636037 2.067547 2.074455 1.421558
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.478970 0.033131 0.016792
2 7 0 -2.058407 -1.312113 -0.094234
3 1 0 -1.550545 -2.204789 -0.109637
4 1 0 -2.627566 -1.264317 -0.940602
5 1 0 -2.684920 -1.328504 0.711376
6 7 0 -1.366766 1.931899 0.013526
7 1 0 -1.909408 2.160431 -0.820704
8 1 0 -0.555713 2.558896 0.028563
9 1 0 -1.936815 2.155894 0.830228
10 8 0 1.230056 1.045708 -0.073259
11 6 0 2.291409 0.227996 -0.014390
12 8 0 3.434171 0.656650 -0.042910
13 1 0 2.466412 -1.741611 -0.837826
14 1 0 2.458310 -1.685009 0.940725
15 6 0 1.975670 -1.275240 0.035827
16 8 0 0.594982 -1.613636 0.031726
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999998 0.000467 0.000474 -0.002134 Ang= 0.26 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 13 Conv=0.38D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.003937214 -0.003724025 -0.008904867
2 7 -0.001044374 0.000763486 0.004870074
3 1 0.000113170 -0.000718780 -0.000082479
4 1 0.000647631 -0.000354755 0.000408734
5 1 -0.001065203 0.000988067 -0.000239991
6 7 -0.000922660 0.001003702 -0.000223925
7 1 0.000317449 0.000196350 0.000246923
8 1 -0.000030661 -0.000722165 -0.000418735
9 1 0.000015292 0.000294124 0.000022355
10 8 -0.003684905 0.001215115 0.006125156
11 6 0.001076277 0.000143756 -0.004133335
12 8 -0.000927614 -0.000583645 0.001169993
13 1 0.001700232 -0.000386010 0.001047979
14 1 0.000891638 0.000086606 0.000113380
15 6 -0.001172768 -0.001783146 -0.000710244
16 8 0.000149282 0.003581319 0.000708981
-------------------------------------------------------------------
Berny optimization.
DE= -2.81D-03 DEPred=-5.16D-03 R= 5.44D-01
TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2262D+00
Trust test= 5.44D-01 RLast= 4.09D-01 DXMaxT set to 1.23D+00
ITU= 1 1 1 0
Eigenvalues --- 0.00230 0.00230 0.00231 0.00247 0.00296
Eigenvalues --- 0.00325 0.00627 0.04310 0.04413 0.04470
Eigenvalues --- 0.06135 0.06304 0.07372 0.11144 0.12175
Eigenvalues --- 0.12271 0.14584 0.15827 0.15905 0.15934
Eigenvalues --- 0.15955 0.15961 0.15984 0.15999 0.16018
Eigenvalues --- 0.19754 0.20104 0.22937 0.23562 0.24550
Eigenvalues --- 0.26950 0.27040 0.32330 0.42734 0.42739
Eigenvalues --- 0.44172 0.44174 0.44175 0.44192 0.47687
Eigenvalues --- 0.49051 0.89383
R1 3.92619 0.00085 -0.00102 0.01118 0.01006 3.93624
R2 3.96100 -0.00012 -0.00147 0.00469 0.00322 3.96422
R3 3.75775 -0.00250 -0.00022 -0.00659 -0.00675 3.75100
R4 3.71534 -0.00138 -0.00052 0.00436 0.00365 3.71898
R5 1.94103 0.00042 -0.00010 0.00207 0.00197 1.94300
R6 1.92953 -0.00049 -0.00019 0.00015 -0.00004 1.92948
R7 1.92881 0.00060 0.00009 0.00071 0.00080 1.92961
R8 1.92958 0.00004 -0.00006 0.00039 0.00033 1.92991
R9 1.93746 0.00040 -0.00003 0.00207 0.00204 1.93950
R10 1.92912 0.00017 -0.00011 0.00099 0.00088 1.93000
R11 2.53434 0.00001 -0.02009 0.14687 0.12688 2.66122
R12 2.30706 -0.00005 -0.00580 0.03549 0.02969 2.33676
R13 2.90424 -0.00110 -0.00059 0.01325 0.01284 2.91708
R14 2.08864 -0.00104 -0.00469 0.00182 -0.00288 2.08576
R15 2.08701 -0.00035 -0.00441 0.00165 -0.00275 2.08425
R16 2.68636 0.00232 -0.01595 0.12214 0.10623 2.79258
A1 1.83845 -0.00094 -0.00232 -0.00765 -0.00489 1.83355
A2 1.44379 0.00000 0.00007 -0.00309 -0.00065 1.44314
A3 1.47331 0.00058 -0.00101 0.00726 0.01050 1.48381
A4 1.52817 0.00031 0.00319 -0.00049 -0.00009 1.52808
A5 1.75956 -0.00092 0.00230 -0.01463 -0.01389 1.74567
A6 2.02388 -0.00133 -0.00398 0.01188 0.00881 2.03269
A7 2.02066 0.00224 0.00103 0.00443 0.00700 2.02766
A8 1.87954 0.00050 0.00061 -0.00234 -0.00351 1.87603
A9 1.87693 0.00000 0.00070 -0.00009 -0.00165 1.87528
A10 1.88898 -0.00050 -0.00015 -0.00152 0.00039 1.88937
A11 2.01430 0.00069 -0.00070 0.00614 0.00520 2.01950
A12 1.79148 -0.00098 0.00119 -0.01305 -0.01165 1.77983
A13 2.01976 0.00013 -0.00174 0.00868 0.00689 2.02666
A14 1.87079 0.00007 0.00042 -0.00077 -0.00016 1.87062
A15 1.88363 -0.00036 0.00029 -0.00204 -0.00197 1.88166
A16 1.87111 0.00043 0.00089 -0.00065 0.00040 1.87151
A17 1.94733 0.00089 -0.00641 0.03039 0.02174 1.96906
A18 2.12430 0.00118 -0.00367 0.05560 0.05173 2.17603
A19 2.02109 -0.00044 0.00550 -0.02812 -0.02347 1.99763
A20 2.13708 -0.00070 -0.00206 -0.02587 -0.02806 2.10902
A21 1.87096 -0.00104 -0.00417 -0.00842 -0.01272 1.85824
A22 1.87539 -0.00113 -0.00088 -0.03713 -0.03752 1.83787
A23 2.01782 -0.00034 0.00513 -0.02805 -0.02343 1.99439
A24 1.87241 0.00037 0.00148 0.00126 0.00167 1.87409
A25 1.90553 0.00180 0.00186 0.03027 0.03145 1.93698
A26 1.91611 0.00034 -0.00359 0.04199 0.03839 1.95450
A27 1.90834 -0.00032 -0.00736 0.03420 0.02524 1.93359
A28 2.97196 0.00030 0.00326 -0.00358 -0.00074 2.97123
A29 3.00148 0.00089 0.00218 0.00677 0.01041 3.01190
A30 3.04105 0.00470 0.04444 0.34616 0.39098 3.43203
A31 3.12918 0.00068 0.00547 0.04601 0.05030 3.17948
D1 3.12023 -0.00034 0.00058 -0.00456 -0.00310 3.11714
D2 1.09708 0.00024 0.00020 0.00219 0.00605 1.10313
D3 -1.14437 0.00008 0.00335 -0.01188 -0.01073 -1.15509
D4 -0.01957 -0.00042 -0.00007 -0.00834 -0.00579 -0.02536
D5 -2.04272 0.00016 -0.00045 -0.00159 0.00336 -2.03936
D6 1.99902 0.00000 0.00270 -0.01567 -0.01342 1.98560
D7 -0.05883 0.00027 -0.00559 0.04784 0.03826 -0.02057
D8 -2.02869 -0.00014 -0.01425 0.00507 -0.01994 -2.04863
D9 1.93696 -0.00021 -0.00908 -0.01902 -0.02187 1.91508
D10 -1.07262 -0.00281 -0.02943 -0.20023 -0.22861 -1.30123
D11 -3.10111 -0.00260 -0.03035 -0.19392 -0.22344 2.95864
D12 1.15055 -0.00254 -0.03135 -0.18891 -0.21968 0.93087
D13 1.96774 0.00193 0.01531 0.14799 0.16408 2.13181
D14 -0.06075 0.00214 0.01438 0.15430 0.16924 0.10850
D15 -2.09228 0.00220 0.01339 0.15932 0.17301 -1.91927
D16 1.98508 0.00065 0.01397 0.04639 0.05826 2.04334
D17 -0.01376 0.00076 0.01308 0.05523 0.06692 0.05315
D18 -2.01388 0.00054 0.01080 0.05438 0.06460 -1.94927
D19 3.07351 0.00196 0.00621 0.15295 0.15983 -3.04985
D20 -0.05568 0.00128 0.00073 0.10694 0.10953 0.05385
D21 3.08711 0.00338 0.04377 0.25120 0.29380 -2.90227
D22 0.04606 -0.00133 -0.00067 -0.09496 -0.09717 -0.05111
D23 -3.13009 0.00031 0.02531 -0.04746 -0.02038 3.13271
D24 0.05108 -0.00097 -0.00063 -0.09177 -0.09406 -0.04298
D25 2.11499 0.00122 0.00266 0.02884 0.03135 2.14634
D26 -2.16034 0.00058 0.00192 0.00802 0.00993 -2.15041
D27 -0.01411 -0.00009 0.00005 0.01474 0.01580 0.00169
D28 -0.98671 -0.00012 -0.02354 -0.01785 -0.04121 -1.02792
D29 1.02115 -0.00076 -0.02428 -0.03867 -0.06263 0.95852
D30 -3.11580 -0.00143 -0.02615 -0.03195 -0.05676 3.11062
D31 -0.03059 0.00114 0.00040 0.07122 0.07082 0.04023
D32 -2.14112 0.00135 0.00084 0.07844 0.08003 -2.06109
D33 2.09398 -0.00033 0.00005 0.03497 0.03399 2.12797
RMS Force 0.001249 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.157424 0.261647 -0.082536
2 7 0 -1.523975 1.490138 -0.032799
3 1 0 -2.245185 0.818191 -0.325232
4 1 0 -1.540395 2.266030 -0.696304
5 1 0 -1.793227 1.848229 0.884772
6 7 0 1.758620 1.507694 0.450560
7 1 0 2.066871 2.164802 -0.267893
8 1 0 2.518071 0.831274 0.588638
9 1 0 1.653138 2.026545 1.323916
10 8 0 1.403581 -1.226729 0.331988
11 6 0 0.864426 -2.491441 0.027026
12 8 0 1.454906 -3.565709 0.189374
13 1 0 -0.570958 -2.954183 -1.487142
14 1 0 -1.160443 -3.102410 0.183908
15 6 0 -0.585490 -2.457448 -0.501606
16 8 0 -1.164121 -1.101313 -0.601077
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.082971 0.000000
3 H 2.478140 1.028190 0.000000
4 H 2.697564 1.021037 1.652471 0.000000
5 H 2.694062 1.021108 1.652076 1.654775 0.000000
6 N 2.097773 3.318038 4.136149 3.574056 3.594457
7 H 2.702285 3.661231 4.517796 3.634027 4.040942
8 H 2.519444 4.142272 4.850148 4.492299 4.439503
9 H 2.707421 3.496062 4.401901 3.786462 3.478804
10 O 1.984943 4.010613 4.234044 4.682280 4.469958
11 C 2.844530 4.643384 4.554935 5.379582 5.160580
12 O 4.050438 5.872366 5.759694 6.615545 6.351746
13 H 3.583995 4.772353 4.287642 5.368040 5.493913
14 H 3.622796 4.612008 4.099634 5.453374 5.039887
15 C 2.849741 4.084602 3.676344 4.822966 4.681830
16 O 1.968001 2.677323 2.220200 3.389639 3.362042
6 7 8 9 10
6 N 0.000000
7 H 1.021266 0.000000
8 H 1.026341 1.647885 0.000000
9 H 1.021314 1.650499 1.648459 0.000000
10 O 2.759924 3.507463 2.354428 3.410277 0.000000
11 C 4.119715 4.818034 3.753716 4.766150 1.408257
12 O 5.089193 5.781207 4.541276 5.709622 2.343886
13 H 5.393512 5.886316 5.308544 6.136473 3.192512
14 H 5.463067 6.193804 5.400846 5.960037 3.180303
15 C 4.703598 5.334308 4.651496 5.333871 2.483133
16 O 4.056511 4.606282 4.325373 4.628828 2.734855
11 12 13 14 15
11 C 0.000000
12 O 1.236558 0.000000
13 H 2.137092 2.699777 0.000000
14 H 2.120846 2.656074 1.778166 0.000000
15 C 1.543653 2.422584 1.103739 1.102939 0.000000
16 O 2.538104 3.682033 2.137775 2.149559 1.477772
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.493295 0.029598 -0.054170
2 7 0 -2.009795 -1.349799 0.314962
3 1 0 -1.474146 -2.225281 0.253444
4 1 0 -2.758607 -1.398942 -0.377413
5 1 0 -2.434139 -1.315115 1.243073
6 7 0 -1.438051 1.902130 -0.012818
7 1 0 -2.009283 2.128248 -0.828631
8 1 0 -0.637682 2.544607 -0.015684
9 1 0 -1.989277 2.109292 0.821638
10 8 0 1.187207 1.066150 0.149478
11 6 0 2.339062 0.259552 0.073216
12 8 0 3.498865 0.679022 0.162534
13 1 0 2.569094 -1.566802 -1.012454
14 1 0 2.564715 -1.735069 0.757727
15 6 0 2.053434 -1.248651 -0.089895
16 8 0 0.617209 -1.592834 -0.140934
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999955 -0.001132 -0.001613 -0.009249 Ang= -1.08 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 14 Conv=0.64D-08 -V/T= 2.1805
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 -0.004714631 -0.012945299 0.022391863
2 7 -0.000350277 0.004535587 -0.014381795
3 1 0.000093802 -0.000437501 0.000294116
4 1 -0.002802734 0.001589101 0.000486439
5 1 0.003251127 -0.001031571 0.000001935
6 7 -0.000232313 -0.000291265 -0.000000383
7 1 -0.000489856 -0.000002222 -0.000046574
8 1 -0.000393239 0.000009031 0.000708695
9 1 0.000321843 -0.000123976 -0.000127823
10 8 -0.003023674 -0.042343139 -0.018604991
11 6 0.011161971 0.011340521 0.006539088
12 8 -0.007750103 0.033656637 -0.001187062
13 1 -0.002200916 0.004421088 -0.000467090
14 1 -0.003722893 0.005083181 -0.000170867
15 6 0.005200436 0.023158488 0.002611836
16 8 0.005651457 -0.026618661 0.001952614
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 3 5 4
DE= 1.24D-02 DEPred=-5.58D-03 R=-2.22D+00
Trust test=-2.22D+00 RLast= 7.81D-01 DXMaxT set to 6.13D-01
ITU= -1 1 1 1 0
Energy rises -- skip Quadratic/GDIIS search.
R1 3.93624 0.00229 -0.00827 0.00000 -0.00826 3.92799
R2 3.96422 -0.00072 -0.00265 0.00000 -0.00265 3.96157
R3 3.75100 -0.00199 0.00555 0.00000 0.00561 3.75661
R4 3.71898 -0.00478 -0.00300 0.00000 -0.00294 3.71604
R5 1.94300 0.00014 -0.00162 0.00000 -0.00162 1.94138
R6 1.92948 0.00093 0.00004 0.00000 0.00004 1.92952
R7 1.92961 -0.00121 -0.00066 0.00000 -0.00066 1.92895
R8 1.92991 -0.00011 -0.00027 0.00000 -0.00027 1.92964
R9 1.93950 -0.00021 -0.00168 0.00000 -0.00168 1.93782
R10 1.93000 -0.00021 -0.00072 0.00000 -0.00072 1.92928
R11 2.66122 -0.04555 -0.10433 0.00000 -0.10437 2.55685
R12 2.33676 -0.03309 -0.02442 0.00000 -0.02442 2.31234
R13 2.91708 -0.00456 -0.01056 0.00000 -0.01065 2.90643
R14 2.08576 -0.00160 0.00236 0.00000 0.00236 2.08813
R15 2.08425 -0.00114 0.00227 0.00000 0.00227 2.08652
R16 2.79258 -0.03121 -0.08735 0.00000 -0.08740 2.70519
A1 1.83355 0.00020 0.00402 0.00000 0.00320 1.83675
A2 1.44314 -0.00085 0.00053 0.00000 0.00023 1.44337
A3 1.48381 -0.00129 -0.00864 0.00000 -0.00927 1.47454
A4 1.52808 0.00139 0.00007 0.00000 0.00047 1.52855
A5 1.74567 -0.00041 0.01142 0.00000 0.01172 1.75739
A6 2.03269 0.00561 -0.00724 0.00000 -0.00750 2.02519
A7 2.02766 -0.00542 -0.00575 0.00000 -0.00591 2.02175
A8 1.87603 -0.00044 0.00289 0.00000 0.00314 1.87917
A9 1.87528 0.00111 0.00136 0.00000 0.00165 1.87694
A10 1.88937 -0.00037 -0.00032 0.00000 -0.00059 1.88878
A11 2.01950 -0.00061 -0.00427 0.00000 -0.00424 2.01526
A12 1.77983 -0.00006 0.00958 0.00000 0.00956 1.78939
A13 2.02666 0.00051 -0.00567 0.00000 -0.00566 2.02099
A14 1.87062 0.00046 0.00013 0.00000 0.00010 1.87073
A15 1.88166 0.00007 0.00162 0.00000 0.00166 1.88331
A16 1.87151 -0.00035 -0.00033 0.00000 -0.00035 1.87116
A17 1.96906 -0.00591 -0.01787 0.00000 -0.01757 1.95149
A18 2.17603 -0.01549 -0.04254 0.00000 -0.04245 2.13358
A19 1.99763 0.00768 0.01930 0.00000 0.01947 2.01709
A20 2.10902 0.00783 0.02307 0.00000 0.02316 2.13219
A21 1.85824 0.00011 0.01046 0.00000 0.01049 1.86873
A22 1.83787 0.00401 0.03085 0.00000 0.03080 1.86867
A23 1.99439 0.00643 0.01927 0.00000 0.01930 2.01369
A24 1.87409 0.00177 -0.00138 0.00000 -0.00122 1.87286
A25 1.93698 -0.00563 -0.02586 0.00000 -0.02577 1.91121
A26 1.95450 -0.00617 -0.03157 0.00000 -0.03155 1.92294
A27 1.93359 -0.00934 -0.02076 0.00000 -0.02049 1.91309
A28 2.97123 0.00054 0.00060 0.00000 0.00070 2.97193
A29 3.01190 0.00009 -0.00856 0.00000 -0.00880 3.00310
A30 3.43203 -0.01297 -0.32151 0.00000 -0.32161 3.11042
A31 3.17948 -0.00199 -0.04136 0.00000 -0.04123 3.13825
D1 3.11714 0.00089 0.00255 0.00000 0.00246 3.11960
D2 1.10313 -0.00075 -0.00497 0.00000 -0.00545 1.09768
D3 -1.15509 -0.00036 0.00882 0.00000 0.00922 -1.14587
D4 -0.02536 0.00075 0.00476 0.00000 0.00438 -0.02098
D5 -2.03936 -0.00089 -0.00276 0.00000 -0.00354 -2.04289
D6 1.98560 -0.00050 0.01104 0.00000 0.01114 1.99673
D7 -0.02057 0.00041 -0.03146 0.00000 -0.03095 -0.05152
D8 -2.04863 0.00137 0.01640 0.00000 0.01803 -2.03060
D9 1.91508 0.00160 0.01799 0.00000 0.01708 1.93216
D10 -1.30123 0.00721 0.18799 0.00000 0.18786 -1.11337
D11 2.95864 0.00699 0.18374 0.00000 0.18364 -3.14090
D12 0.93087 0.00721 0.18065 0.00000 0.18059 1.11145
D13 2.13181 -0.00572 -0.13492 0.00000 -0.13505 1.99676
D14 0.10850 -0.00594 -0.13917 0.00000 -0.13927 -0.03077
D15 -1.91927 -0.00572 -0.14226 0.00000 -0.14233 -2.06160
D16 2.04334 -0.00128 -0.04790 0.00000 -0.04760 1.99574
D17 0.05315 -0.00187 -0.05503 0.00000 -0.05483 -0.00168
D18 -1.94927 -0.00152 -0.05312 0.00000 -0.05305 -2.00232
D19 -3.04985 -0.00517 -0.13143 0.00000 -0.13158 3.10176
D20 0.05385 -0.00317 -0.09007 0.00000 -0.09035 -0.03649
D21 -2.90227 -0.00920 -0.24160 0.00000 -0.24147 3.13945
D22 -0.05111 0.00376 0.07991 0.00000 0.08014 0.02903
D23 3.13271 0.00110 0.01676 0.00000 0.01651 -3.13397
D24 -0.04298 0.00192 0.07735 0.00000 0.07759 0.03461
D25 2.14634 -0.00196 -0.02578 0.00000 -0.02576 2.12058
D26 -2.15041 0.00186 -0.00817 0.00000 -0.00816 -2.15857
D27 0.00169 0.00098 -0.01299 0.00000 -0.01313 -0.01144
D28 -1.02792 -0.00168 0.03388 0.00000 0.03386 -0.99406
D29 0.95852 0.00214 0.05150 0.00000 0.05146 1.00998
D30 3.11062 0.00126 0.04667 0.00000 0.04649 -3.12607
D31 0.04023 -0.00335 -0.05823 0.00000 -0.05813 -0.01790
D32 -2.06109 -0.00384 -0.06581 0.00000 -0.06592 -2.12701
D33 2.12797 0.00194 -0.02795 0.00000 -0.02780 2.10017
RMS Force 0.008302 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.116072 0.221369 0.068399
2 7 0 -1.512572 1.496588 -0.136347
3 1 0 -2.248041 0.826744 -0.392875
4 1 0 -1.448791 2.188405 -0.884596
5 1 0 -1.813910 1.973466 0.714378
6 7 0 1.731764 1.465008 0.555926
7 1 0 1.997391 2.141282 -0.161560
8 1 0 2.506057 0.798709 0.645752
9 1 0 1.657025 1.962773 1.444152
10 8 0 1.467144 -1.235589 0.128961
11 6 0 0.909855 -2.447702 -0.096632
12 8 0 1.567873 -3.479350 -0.094726
13 1 0 -0.737698 -2.903301 -1.385914
14 1 0 -1.078457 -3.102987 0.349037
15 6 0 -0.599427 -2.439755 -0.392431
16 8 0 -1.221043 -1.150346 -0.375932
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.078602 0.000000
3 H 2.483603 1.027333 0.000000
4 H 2.688164 1.021057 1.653696 0.000000
5 H 2.685509 1.020759 1.652104 1.654155 0.000000
6 N 2.096373 3.317522 4.140828 3.565717 3.585448
7 H 2.697834 3.568769 4.450305 3.521530 3.914262
8 H 2.525605 4.153082 4.866310 4.462515 4.477373
9 H 2.701799 3.572345 4.462596 3.888453 3.546840
10 O 1.987911 4.051406 4.281137 4.610175 4.626669
11 C 2.789492 4.628947 4.558735 5.260949 5.255792
12 O 3.978650 5.852421 5.761296 6.468972 6.467171
13 H 3.550706 4.639059 4.144937 5.165505 5.417777
14 H 3.543586 4.645443 4.166671 5.445900 5.142444
15 C 2.793902 4.048977 3.658955 4.731122 4.709195
16 O 1.966446 2.673696 2.227980 3.384947 3.361319
6 7 8 9 10
6 N 0.000000
7 H 1.021122 0.000000
8 H 1.025452 1.647117 0.000000
9 H 1.020931 1.651068 1.647222 0.000000
10 O 2.746917 3.430572 2.341961 3.463424 0.000000
11 C 4.051008 4.716537 3.692990 4.731233 1.353026
12 O 4.989678 5.637415 4.441878 5.656217 2.257131
13 H 5.380624 5.867501 5.324894 6.117405 3.152370
14 H 5.367189 6.101140 5.306600 5.860380 3.164758
15 C 4.645537 5.270926 4.605377 5.277013 2.447975
16 O 4.053086 4.608588 4.328270 4.613836 2.736518
11 12 13 14 15
11 C 0.000000
12 O 1.223637 0.000000
13 H 2.141086 2.704562 0.000000
14 H 2.140421 2.709545 1.779339 0.000000
15 C 1.538015 2.422101 1.104990 1.104138 0.000000
16 O 2.510352 3.644364 2.080033 2.087755 1.431522
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.480844 0.033210 0.004054
2 7 0 -2.060866 -1.317152 -0.021267
3 1 0 -1.549812 -2.208045 -0.044631
4 1 0 -2.664953 -1.284748 -0.843815
5 1 0 -2.653466 -1.324139 0.809831
6 7 0 -1.376113 1.928797 0.008450
7 1 0 -1.923472 2.157770 -0.822610
8 1 0 -0.565952 2.557328 0.020294
9 1 0 -1.942560 2.150676 0.828333
10 8 0 1.226394 1.050897 -0.033941
11 6 0 2.301669 0.230404 0.001507
12 8 0 3.448646 0.656642 -0.005659
13 1 0 2.482368 -1.717010 -0.869801
14 1 0 2.474241 -1.700212 0.909440
15 6 0 1.987740 -1.275180 0.014016
16 8 0 0.596439 -1.611893 0.001267
---------------------------------------------------------------------
Lowest energy guess from the checkpoint file: "nedapt_r1_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000135 -0.000240 -0.000748 Ang= -0.09 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999962 0.001019 0.001441 0.008500 Ang= 0.99 deg.
NFock= 11 Conv=0.32D-08 -V/T= 2.1798
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.002474075 -0.005790542 -0.003052228
2 7 0.000081468 0.000666799 0.001387518
3 1 0.000144984 -0.000618416 -0.000033621
4 1 0.000034749 -0.000002489 0.000312088
5 1 -0.000323970 0.000528040 -0.000061663
6 7 -0.000831960 0.000762456 -0.000196611
7 1 0.000167356 0.000156887 0.000193115
8 1 -0.000105783 -0.000641656 -0.000222749
9 1 0.000074378 0.000215775 -0.000003314
10 8 -0.005140217 -0.006975778 0.001116737
11 6 0.003805811 0.003319912 -0.002343317
12 8 -0.002565096 0.005974513 0.001298836
13 1 0.000923111 0.000525285 0.000946703
14 1 0.000037864 0.001037828 0.000160584
15 6 -0.000351988 0.003365806 -0.000134133
16 8 0.001575218 -0.002524420 0.000632056
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 3 4 6
ITU= 0 -1 1 1 1 0
Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00302
Eigenvalues --- 0.00352 0.03886 0.04296 0.04402 0.04944
Eigenvalues --- 0.06143 0.06405 0.07395 0.11153 0.12199
Eigenvalues --- 0.12218 0.14620 0.15794 0.15902 0.15918
Eigenvalues --- 0.15959 0.15967 0.15993 0.16000 0.16359
Eigenvalues --- 0.19505 0.20108 0.23052 0.23646 0.25182
Eigenvalues --- 0.26995 0.29775 0.41078 0.42734 0.42755
Eigenvalues --- 0.44172 0.44174 0.44175 0.44188 0.47694
Eigenvalues --- 0.49153 0.92813
Quartic linear search produced a step of 0.01691.
R1 3.92799 0.00025 0.00003 0.00205 0.00208 3.93006
R2 3.96157 -0.00031 0.00001 -0.00162 -0.00161 3.95996
R3 3.75661 -0.00339 -0.00002 -0.01347 -0.01354 3.74307
R4 3.71604 -0.00214 0.00001 -0.00781 -0.00783 3.70821
R5 1.94138 0.00033 0.00001 0.00068 0.00068 1.94206
R6 1.92952 -0.00023 0.00000 -0.00027 -0.00027 1.92924
R7 1.92895 0.00028 0.00000 0.00038 0.00038 1.92933
R8 1.92964 0.00002 0.00000 0.00004 0.00004 1.92968
R9 1.93782 0.00030 0.00001 0.00062 0.00062 1.93845
R10 1.92928 0.00010 0.00000 0.00020 0.00020 1.92948
R11 2.55685 -0.00967 0.00038 -0.01900 -0.01860 2.53825
R12 2.31234 -0.00641 0.00009 -0.00524 -0.00515 2.30719
R13 2.90643 -0.00171 0.00004 -0.00526 -0.00517 2.90126
R14 2.08813 -0.00119 -0.00001 -0.00265 -0.00266 2.08547
R15 2.08652 -0.00053 -0.00001 -0.00164 -0.00165 2.08487
R16 2.70519 -0.00463 0.00032 -0.00942 -0.00906 2.69612
A1 1.83675 -0.00090 -0.00003 -0.00623 -0.00626 1.83049
A2 1.44337 -0.00002 -0.00001 -0.00059 -0.00053 1.44285
A3 1.47454 0.00039 0.00002 0.00224 0.00234 1.47688
A4 1.52855 0.00052 0.00001 0.00457 0.00442 1.53298
A5 1.75739 -0.00084 -0.00004 -0.00458 -0.00462 1.75277
A6 2.02519 -0.00005 0.00002 0.00198 0.00201 2.02720
A7 2.02175 0.00080 0.00002 0.00203 0.00205 2.02381
A8 1.87917 0.00029 -0.00001 0.00102 0.00101 1.88018
A9 1.87694 0.00019 0.00000 0.00117 0.00116 1.87810
A10 1.88878 -0.00040 0.00000 -0.00178 -0.00178 1.88700
A11 2.01526 0.00045 0.00002 0.00214 0.00216 2.01741
A12 1.78939 -0.00088 -0.00004 -0.00510 -0.00513 1.78425
A13 2.02099 0.00022 0.00002 0.00160 0.00162 2.02261
A14 1.87073 0.00017 0.00000 0.00074 0.00074 1.87147
A15 1.88331 -0.00028 -0.00001 -0.00085 -0.00086 1.88245
A16 1.87116 0.00031 0.00000 0.00123 0.00123 1.87238
A17 1.95149 -0.00046 0.00007 -0.00239 -0.00250 1.94899
A18 2.13358 -0.00222 0.00016 -0.00405 -0.00424 2.12934
A19 2.01709 0.00138 -0.00007 0.00386 0.00342 2.02051
A20 2.13219 0.00087 -0.00008 0.00136 0.00094 2.13313
A21 1.86873 -0.00081 -0.00004 -0.00613 -0.00616 1.86257
A22 1.86867 -0.00014 -0.00011 -0.00500 -0.00514 1.86353
A23 2.01369 0.00087 -0.00007 0.00255 0.00248 2.01618
A24 1.87286 0.00058 0.00001 0.00444 0.00444 1.87730
A25 1.91121 0.00039 0.00010 0.00706 0.00716 1.91837
A26 1.92294 -0.00089 0.00012 -0.00295 -0.00284 1.92010
A27 1.91309 -0.00229 0.00008 -0.00703 -0.00707 1.90603
A28 2.97193 0.00051 0.00000 0.00399 0.00390 2.97583
A29 3.00310 0.00091 0.00003 0.00682 0.00676 3.00986
A30 3.11042 0.00149 0.00117 0.02388 0.02507 3.13549
A31 3.13825 0.00019 0.00015 0.00077 0.00084 3.13909
D1 3.11960 -0.00009 -0.00001 0.00069 0.00064 3.12024
D2 1.09768 0.00012 0.00001 0.00149 0.00146 1.09915
D3 -1.14587 -0.00004 -0.00003 0.00012 0.00003 -1.14584
D4 -0.02098 -0.00013 -0.00002 -0.00215 -0.00212 -0.02310
D5 -2.04289 0.00008 0.00000 -0.00135 -0.00130 -2.04419
D6 1.99673 -0.00008 -0.00004 -0.00272 -0.00273 1.99400
D7 -0.05152 0.00016 0.00012 0.02772 0.02783 -0.02370
D8 -2.03060 -0.00002 -0.00003 0.02388 0.02383 -2.00677
D9 1.93216 0.00004 -0.00008 0.02423 0.02420 1.95636
D10 -1.11337 -0.00095 -0.00069 -0.00858 -0.00926 -1.12263
D11 -3.14090 -0.00080 -0.00067 -0.00724 -0.00791 3.13437
D12 1.11145 -0.00071 -0.00066 -0.00620 -0.00685 1.10460
D13 1.99676 0.00055 0.00049 0.01588 0.01637 2.01313
D14 -0.03077 0.00070 0.00051 0.01722 0.01772 -0.01306
D15 -2.06160 0.00079 0.00052 0.01826 0.01877 -2.04282
D16 1.99574 0.00024 0.00018 -0.00201 -0.00184 1.99390
D17 -0.00168 0.00022 0.00020 -0.00238 -0.00217 -0.00385
D18 -2.00232 0.00010 0.00020 -0.00246 -0.00226 -2.00458
D19 3.10176 0.00070 0.00048 0.03509 0.03550 3.13726
D20 -0.03649 0.00051 0.00032 0.03432 0.03466 -0.00183
D21 3.13945 0.00103 0.00088 0.00412 0.00503 -3.13870
D22 0.02903 -0.00046 -0.00029 -0.01977 -0.02004 0.00899
D23 -3.13397 0.00059 -0.00007 0.00826 0.00812 -3.12585
D24 0.03461 -0.00048 -0.00028 -0.03997 -0.04022 -0.00561
D25 2.12058 0.00060 0.00009 0.03121 0.03132 2.15190
D26 -2.15857 0.00081 0.00003 0.03098 0.03104 -2.12753
D27 -0.01144 0.00013 0.00005 0.02504 0.02511 0.01367
D28 -0.99406 -0.00041 -0.00012 -0.01689 -0.01704 -1.01110
D29 1.00998 -0.00020 -0.00019 -0.01712 -0.01732 0.99266
D30 -3.12607 -0.00088 -0.00017 -0.02306 -0.02326 3.13385
D31 -0.01790 0.00028 0.00021 0.00354 0.00380 -0.01411
D32 -2.12701 0.00044 0.00024 0.00439 0.00464 -2.12237
D33 2.10017 0.00002 0.00010 -0.00353 -0.00341 2.09676
RMS Force 0.001616 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118224 0.214158 0.058928
2 7 0 -1.509953 1.494003 -0.131309
3 1 0 -2.244691 0.823213 -0.388902
4 1 0 -1.450225 2.190524 -0.875320
5 1 0 -1.808967 1.966673 0.722817
6 7 0 1.729126 1.461846 0.548290
7 1 0 1.996616 2.138314 -0.168350
8 1 0 2.501994 0.793474 0.638752
9 1 0 1.653427 1.959976 1.436353
10 8 0 1.458009 -1.241529 0.155411
11 6 0 0.908090 -2.439588 -0.102233
12 8 0 1.561838 -3.470422 -0.077324
13 1 0 -0.727448 -2.900344 -1.391583
14 1 0 -1.073155 -3.093176 0.344252
15 6 0 -0.597912 -2.432409 -0.400548
16 8 0 -1.221730 -1.149398 -0.383643
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.079701 0.000000
3 H 2.480901 1.027693 0.000000
4 H 2.690516 1.020912 1.654484 0.000000
5 H 2.688146 1.020960 1.653262 1.653133 0.000000
6 N 2.095521 3.309762 4.132482 3.558920 3.578187
7 H 2.698591 3.565465 4.445990 3.518984 3.912302
8 H 2.520746 4.144811 4.856746 4.456927 4.468540
9 H 2.702227 3.561133 4.451866 3.876808 3.535160
10 O 1.980746 4.046497 4.274275 4.615108 4.613854
11 C 2.773486 4.617457 4.546216 5.253308 5.241970
12 O 3.959636 5.838179 5.746482 6.461860 6.447059
13 H 3.538257 4.637983 4.143945 5.167773 5.415554
14 H 3.526932 4.632403 4.153086 5.435718 5.127066
15 C 2.779979 4.039928 3.648437 4.724760 4.698992
16 O 1.962303 2.671014 2.222088 3.383643 3.358423
6 7 8 9 10
6 N 0.000000
7 H 1.021143 0.000000
8 H 1.025782 1.647852 0.000000
9 H 1.021039 1.650653 1.648321 0.000000
10 O 2.745195 3.437770 2.337682 3.453785 0.000000
11 C 4.039612 4.706002 3.679983 4.720057 1.343182
12 O 4.974600 5.626299 4.424643 5.638158 2.243415
13 H 5.369037 5.857039 5.309976 6.106430 3.149775
14 H 5.351882 6.087261 5.289089 5.844765 3.141823
15 C 4.634719 5.260894 4.593025 5.266477 2.440102
16 O 4.049031 4.605775 4.322750 4.609460 2.734972
11 12 13 14 15
11 C 0.000000
12 O 1.220912 0.000000
13 H 2.133003 2.700573 0.000000
14 H 2.133508 2.695038 1.780399 0.000000
15 C 1.535280 2.417947 1.103581 1.103266 0.000000
16 O 2.505976 3.637202 2.079920 2.080908 1.426727
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476497 0.033292 0.000296
2 7 0 -2.062855 -1.311555 -0.003160
3 1 0 -1.551270 -2.202552 -0.026797
4 1 0 -2.675188 -1.282949 -0.819549
5 1 0 -2.648563 -1.313826 0.833081
6 7 0 -1.375691 1.926079 0.004687
7 1 0 -1.925284 2.155200 -0.824881
8 1 0 -0.563446 2.552504 0.013547
9 1 0 -1.940051 2.149599 0.825696
10 8 0 1.225006 1.047276 -0.008527
11 6 0 2.290070 0.228877 -0.008474
12 8 0 3.433933 0.655581 0.002874
13 1 0 2.474546 -1.710505 -0.877074
14 1 0 2.464043 -1.692175 0.903199
15 6 0 1.976889 -1.274051 0.005953
16 8 0 0.591070 -1.613198 -0.000080
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000084 -0.000055 0.000351 Ang= 0.04 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 11 Conv=0.62D-08 -V/T= 2.1797
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.000538142 -0.000530945 -0.000230869
2 7 0.000145294 0.000432738 0.000286257
3 1 0.000131027 -0.000194176 0.000026575
4 1 -0.000155830 0.000042573 0.000072266
5 1 -0.000054307 0.000128696 -0.000045130
6 7 -0.000228739 0.000281554 -0.000254815
7 1 0.000147671 0.000046913 0.000122414
8 1 -0.000018401 -0.000148401 -0.000035680
9 1 0.000072749 0.000016584 -0.000000160
10 8 -0.001100134 -0.001213852 -0.000783223
11 6 0.000307716 0.000552881 0.003134198
12 8 0.000066008 0.000671063 -0.001075459
13 1 -0.000378640 0.000154850 0.000064029
14 1 -0.000051883 0.000149559 0.000114656
15 6 0.000031441 0.000947064 -0.001204268
16 8 0.000547887 -0.001337101 -0.000190790
-------------------------------------------------------------------
Berny optimization.
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 3 5 4 6 7
DE= -3.33D-04 DEPred=-3.39D-04 R= 9.82D-01
TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.0311D+00 3.4492D-01
ITU= 1 0 -1 1 1 1 0
Eigenvalues --- 0.00216 0.00230 0.00230 0.00231 0.00316
Eigenvalues --- 0.00442 0.03863 0.04263 0.04375 0.04557
Eigenvalues --- 0.06160 0.06381 0.07407 0.11413 0.12183
Eigenvalues --- 0.12415 0.14618 0.15290 0.15903 0.15923
Eigenvalues --- 0.15967 0.15972 0.15994 0.16005 0.16357
Eigenvalues --- 0.19496 0.20152 0.23001 0.23707 0.25472
Eigenvalues --- 0.26913 0.29792 0.37309 0.42713 0.42734
Eigenvalues --- 0.44172 0.44174 0.44175 0.44182 0.47667
Eigenvalues --- 0.49042 0.92153
R1 3.93006 0.00018 -0.00003 0.00381 0.00378 3.93384
R2 3.95996 0.00005 0.00002 -0.00100 -0.00098 3.95898
R3 3.74307 -0.00046 0.00020 -0.01993 -0.01985 3.72321
R4 3.70821 0.00011 0.00012 -0.00999 -0.01072 3.69749
R5 1.94206 0.00004 -0.00001 0.00091 0.00090 1.94296
R6 1.92924 -0.00004 0.00000 -0.00036 -0.00036 1.92889
R7 1.92933 0.00003 -0.00001 0.00051 0.00050 1.92984
R8 1.92968 -0.00001 0.00000 0.00005 0.00005 1.92973
R9 1.93845 0.00006 -0.00001 0.00080 0.00079 1.93924
R10 1.92948 0.00001 0.00000 0.00031 0.00030 1.92979
R11 2.53825 -0.00160 0.00028 -0.02819 -0.02717 2.51108
R12 2.30719 -0.00055 0.00008 -0.00606 -0.00598 2.30121
R13 2.90126 0.00008 0.00008 -0.00884 -0.00805 2.89321
R14 2.08547 -0.00008 0.00004 0.00047 0.00051 2.08598
R15 2.08487 0.00001 0.00002 0.00182 0.00185 2.08672
R16 2.69612 -0.00123 0.00014 -0.01509 -0.01508 2.68104
A1 1.83049 -0.00033 0.00009 -0.00702 -0.00373 1.82676
A2 1.44285 0.00035 0.00001 0.00087 0.00283 1.44568
A3 1.47688 0.00031 -0.00004 0.00414 0.00605 1.48293
A4 1.53298 -0.00033 -0.00007 0.00137 0.00066 1.53364
A5 1.75277 -0.00038 0.00007 -0.00949 -0.00937 1.74340
A6 2.02720 0.00024 -0.00003 0.00571 0.00565 2.03285
A7 2.02381 0.00015 -0.00003 0.00353 0.00346 2.02727
A8 1.88018 0.00006 -0.00002 0.00108 0.00116 1.88134
A9 1.87810 0.00011 -0.00002 0.00146 0.00143 1.87953
A10 1.88700 -0.00020 0.00003 -0.00300 -0.00302 1.88397
A11 2.01741 0.00026 -0.00003 0.00494 0.00488 2.02230
A12 1.78425 -0.00021 0.00008 -0.00836 -0.00826 1.77600
A13 2.02261 0.00004 -0.00002 0.00315 0.00311 2.02573
A14 1.87147 0.00000 -0.00001 0.00044 0.00042 1.87189
A15 1.88245 -0.00015 0.00001 -0.00173 -0.00175 1.88069
A16 1.87238 0.00005 -0.00002 0.00082 0.00086 1.87324
A17 1.94899 0.00031 0.00004 0.00050 0.00234 1.95133
A18 2.12934 -0.00022 0.00006 -0.00803 -0.01472 2.11462
A19 2.02051 0.00001 -0.00005 0.00329 -0.00069 2.01982
A20 2.13313 0.00023 -0.00001 0.00855 0.00158 2.13471
A21 1.86257 0.00052 0.00009 0.00209 0.00185 1.86441
A22 1.86353 -0.00013 0.00008 -0.00436 -0.00456 1.85897
A23 2.01618 0.00000 -0.00004 0.00153 0.00257 2.01875
A24 1.87730 0.00000 -0.00007 0.00435 0.00436 1.88166
A25 1.91837 -0.00029 -0.00011 0.00484 0.00432 1.92270
A26 1.92010 -0.00008 0.00004 -0.00809 -0.00828 1.91182
A27 1.90603 0.00002 0.00011 -0.00575 -0.00643 1.89959
A28 2.97583 0.00002 -0.00006 0.00225 0.00350 2.97932
A29 3.00986 -0.00002 -0.00010 0.00552 0.00671 3.01657
A30 3.13549 0.00036 -0.00038 0.09114 0.09075 3.22624
A31 3.13909 0.00026 -0.00001 0.08174 0.08144 3.22053
D1 3.12024 -0.00006 -0.00001 -0.02104 -0.02103 3.09920
D2 1.09915 0.00000 -0.00002 -0.01883 -0.01894 1.08021
D3 -1.14584 -0.00011 0.00000 -0.02370 -0.02370 -1.16955
D4 -0.02310 0.00016 0.00003 0.05074 0.05079 0.02768
D5 -2.04419 0.00021 0.00002 0.05295 0.05288 -1.99131
D6 1.99400 0.00011 0.00004 0.04808 0.04811 2.04212
D7 -0.02370 -0.00002 -0.00042 0.02449 0.02395 0.00026
D8 -2.00677 0.00000 -0.00036 0.01333 0.01326 -1.99351
D9 1.95636 -0.00012 -0.00036 0.00999 0.00962 1.96598
D10 -1.12263 -0.00017 0.00014 -0.03636 -0.03625 -1.15888
D11 3.13437 -0.00017 0.00012 -0.03389 -0.03377 3.10060
D12 1.10460 -0.00011 0.00010 -0.03098 -0.03095 1.07365
D13 2.01313 0.00015 -0.00025 0.04322 0.04294 2.05606
D14 -0.01306 0.00016 -0.00027 0.04569 0.04541 0.03236
D15 -2.04282 0.00022 -0.00028 0.04860 0.04824 -1.99459
D16 1.99390 -0.00007 0.00003 -0.00570 -0.00563 1.98827
D17 -0.00385 0.00000 0.00003 0.00894 0.00893 0.00508
D18 -2.00458 0.00003 0.00003 -0.00289 -0.00264 -2.00721
D19 3.13726 0.00014 -0.00053 0.06949 0.06901 -3.07692
D20 -0.00183 -0.00012 -0.00052 -0.01225 -0.01242 -0.01426
D21 -3.13870 0.00023 -0.00008 0.06235 0.06206 -3.07664
D22 0.00899 -0.00013 0.00030 -0.02879 -0.02869 -0.01970
D23 -3.12585 -0.00060 -0.00012 -0.14870 -0.14737 3.00997
D24 -0.00561 0.00035 0.00060 0.04912 0.04922 0.04362
D25 2.15190 -0.00046 -0.00047 -0.06769 -0.06804 2.08385
D26 -2.12753 -0.00028 -0.00047 -0.06377 -0.06433 -2.19186
D27 0.01367 -0.00048 -0.00038 -0.07652 -0.07676 -0.06310
D28 -1.01110 0.00048 0.00026 0.13038 0.13082 -0.88028
D29 0.99266 0.00066 0.00026 0.13430 0.13453 1.12719
D30 3.13385 0.00046 0.00035 0.12155 0.12210 -3.02723
D31 -0.01411 0.00035 -0.00006 0.06150 0.06136 0.04725
D32 -2.12237 -0.00011 -0.00007 0.05394 0.05372 -2.06864
D33 2.09676 0.00011 0.00005 0.05057 0.05081 2.14757
RMS Force 0.000330 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.115772 0.204733 0.067028
2 7 0 -1.517335 1.486560 -0.085797
3 1 0 -2.250096 0.809974 -0.335643
4 1 0 -1.476568 2.189341 -0.824925
5 1 0 -1.805994 1.952553 0.775847
6 7 0 1.737100 1.460156 0.496266
7 1 0 2.006195 2.109440 -0.244548
8 1 0 2.502402 0.784677 0.601748
9 1 0 1.676381 1.989507 1.367442
10 8 0 1.415120 -1.259934 0.286776
11 6 0 0.873179 -2.444183 0.023005
12 8 0 1.554908 -3.451968 -0.027177
13 1 0 -0.606815 -2.864067 -1.451467
14 1 0 -1.142109 -3.090580 0.235446
15 6 0 -0.585436 -2.418931 -0.441574
16 8 0 -1.203461 -1.141963 -0.456835
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.081700 0.000000
3 H 2.475034 1.028168 0.000000
4 H 2.696256 1.020722 1.655415 0.000000
5 H 2.692672 1.021227 1.654728 1.651382 0.000000
6 N 2.095002 3.306183 4.124626 3.550341 3.588055
7 H 2.701609 3.581683 4.451172 3.531694 3.949508
8 H 2.513615 4.138073 4.844128 4.454288 4.467272
9 H 2.704070 3.544670 4.439484 3.845452 3.532462
10 O 1.970240 4.035014 4.255084 4.636296 4.575461
11 C 2.755424 4.601862 4.524711 5.264014 5.203463
12 O 3.930834 5.816458 5.721657 6.453730 6.414777
13 H 3.499357 4.649952 4.176603 5.165846 5.440477
14 H 3.531249 4.603716 4.094886 5.395722 5.115268
15 C 2.762966 4.030865 3.634301 4.709273 4.699122
16 O 1.956630 2.673072 2.218149 3.362687 3.385052
6 7 8 9 10
6 N 0.000000
7 H 1.021171 0.000000
8 H 1.026199 1.648465 0.000000
9 H 1.021199 1.649750 1.649307 0.000000
10 O 2.747079 3.461843 2.337054 3.434379 0.000000
11 C 4.026685 4.700084 3.662627 4.702153 1.328804
12 O 4.943293 5.583921 4.386622 5.618663 2.218811
13 H 5.290227 5.746325 5.215002 6.059407 3.111744
14 H 5.391388 6.097739 5.332377 5.918832 3.145365
15 C 4.617470 5.221256 4.570160 5.274720 2.424045
16 O 4.040584 4.573684 4.308823 4.628993 2.724673
11 12 13 14 15
11 C 0.000000
12 O 1.217746 0.000000
13 H 2.130904 2.654670 0.000000
14 H 2.127051 2.733766 1.784243 0.000000
15 C 1.531022 2.412460 1.103851 1.104244 0.000000
16 O 2.497691 3.623443 2.076277 2.068846 1.418745
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.471530 0.033565 0.000018
2 7 0 -2.065752 -1.303459 0.065567
3 1 0 -1.550563 -2.193183 0.055455
4 1 0 -2.696529 -1.299141 -0.736914
5 1 0 -2.634929 -1.284083 0.913250
6 7 0 -1.368540 1.925478 -0.071185
7 1 0 -1.897498 2.136160 -0.918891
8 1 0 -0.550658 2.545195 -0.060900
9 1 0 -1.950507 2.176567 0.729512
10 8 0 1.224241 1.032478 0.091549
11 6 0 2.276303 0.220818 0.081928
12 8 0 3.409254 0.658830 -0.004526
13 1 0 2.453698 -1.616612 -0.982559
14 1 0 2.455319 -1.775273 0.794614
15 6 0 1.963156 -1.271488 -0.055874
16 8 0 0.585789 -1.611031 -0.076022
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.000759 -0.000023 0.000760 Ang= -0.12 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 13 Conv=0.61D-08 -V/T= 2.1794
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 -0.001767649 0.006425974 0.002013059
2 7 0.000399087 0.000627825 -0.003737065
3 1 0.000041940 0.000494809 -0.000213925
4 1 -0.000921277 0.000330749 -0.000388661
5 1 0.000957680 -0.000662088 0.000048831
6 7 -0.000037114 -0.000510935 0.003612468
7 1 -0.000801229 -0.000448863 -0.000279749
8 1 0.000114033 0.000486052 0.000433482
9 1 0.000838831 0.000093744 0.000155762
10 8 0.004483084 0.008011916 0.004447370
11 6 0.004236544 0.000448756 -0.024330486
12 8 0.000241358 -0.009856227 0.008588996
13 1 0.000910530 0.000213396 0.000817858
14 1 -0.001242874 -0.000999362 -0.001289307
15 6 -0.004796244 -0.005828300 0.007516418
16 8 -0.002656700 0.001172553 0.002604948
-------------------------------------------------------------------
Berny optimization.
7
DE= 2.99D-03 DEPred=-3.69D-04 R=-8.11D+00
ITU= -1 1 0 -1 1 1 1 0
Energy rises -- skip Quadratic/GDIIS search.
R1 3.93384 0.00044 -0.00343 0.00000 -0.00343 3.93041
R2 3.95898 0.00066 0.00089 0.00000 0.00089 3.95987
R3 3.72321 0.00408 0.01803 0.00000 0.01804 3.74125
R4 3.69749 0.00352 0.00974 0.00000 0.00981 3.70730
R5 1.94296 -0.00029 -0.00082 0.00000 -0.00082 1.94214
R6 1.92889 0.00047 0.00033 0.00000 0.00033 1.92921
R7 1.92984 -0.00054 -0.00046 0.00000 -0.00046 1.92938
R8 1.92973 -0.00029 -0.00005 0.00000 -0.00005 1.92968
R9 1.93924 -0.00021 -0.00072 0.00000 -0.00072 1.93852
R10 1.92979 0.00014 -0.00027 0.00000 -0.00027 1.92951
R11 2.51108 0.01189 0.02467 0.00000 0.02461 2.53569
R12 2.30121 0.00794 0.00543 0.00000 0.00543 2.30664
R13 2.89321 0.00299 0.00731 0.00000 0.00725 2.90046
R14 2.08598 -0.00085 -0.00046 0.00000 -0.00046 2.08551
R15 2.08672 0.00044 -0.00168 0.00000 -0.00168 2.08504
R16 2.68104 0.00471 0.01370 0.00000 0.01371 2.69475
A1 1.82676 0.00004 0.00338 0.00000 0.00312 1.82988
A2 1.44568 0.00025 -0.00257 0.00000 -0.00274 1.44294
A3 1.48293 -0.00021 -0.00549 0.00000 -0.00565 1.47728
A4 1.53364 -0.00074 -0.00060 0.00000 -0.00055 1.53309
A5 1.74340 0.00045 0.00851 0.00000 0.00850 1.75190
A6 2.03285 0.00149 -0.00513 0.00000 -0.00513 2.02772
A7 2.02727 -0.00174 -0.00314 0.00000 -0.00314 2.02413
A8 1.88134 -0.00056 -0.00105 0.00000 -0.00106 1.88028
A9 1.87953 0.00018 -0.00130 0.00000 -0.00130 1.87823
A10 1.88397 0.00017 0.00275 0.00000 0.00275 1.88672
A11 2.02230 -0.00163 -0.00443 0.00000 -0.00443 2.01786
A12 1.77600 0.00076 0.00750 0.00000 0.00750 1.78349
A13 2.02573 0.00127 -0.00283 0.00000 -0.00283 2.02290
A14 1.87189 0.00012 -0.00038 0.00000 -0.00038 1.87151
A15 1.88069 0.00013 0.00159 0.00000 0.00159 1.88229
A16 1.87324 -0.00064 -0.00078 0.00000 -0.00079 1.87246
A17 1.95133 0.00060 -0.00213 0.00000 -0.00228 1.94905
A18 2.11462 0.00363 0.01337 0.00000 0.01394 2.12856
A19 2.01982 -0.00150 0.00062 0.00000 0.00095 2.02078
A20 2.13471 -0.00080 -0.00144 0.00000 -0.00086 2.13384
A21 1.86441 -0.00195 -0.00168 0.00000 -0.00165 1.86276
A22 1.85897 0.00291 0.00414 0.00000 0.00416 1.86314
A23 2.01875 -0.00125 -0.00234 0.00000 -0.00243 2.01632
A24 1.88166 -0.00068 -0.00396 0.00000 -0.00396 1.87769
A25 1.92270 0.00102 -0.00392 0.00000 -0.00389 1.91881
A26 1.91182 -0.00004 0.00752 0.00000 0.00754 1.91936
A27 1.89959 0.00312 0.00584 0.00000 0.00590 1.90550
A28 2.97932 -0.00049 -0.00318 0.00000 -0.00328 2.97604
A29 3.01657 -0.00095 -0.00609 0.00000 -0.00620 3.01037
A30 3.22624 -0.00469 -0.08241 0.00000 -0.08241 3.14383
A31 3.22053 -0.00449 -0.07395 0.00000 -0.07394 3.14659
D1 3.09920 0.00204 0.01910 0.00000 0.01910 3.11831
D2 1.08021 0.00179 0.01720 0.00000 0.01721 1.09742
D3 -1.16955 0.00180 0.02153 0.00000 0.02153 -1.14802
D4 0.02768 -0.00201 -0.04612 0.00000 -0.04612 -0.01844
D5 -1.99131 -0.00226 -0.04802 0.00000 -0.04802 -2.03933
D6 2.04212 -0.00225 -0.04369 0.00000 -0.04370 1.99842
D7 0.00026 0.00005 -0.02175 0.00000 -0.02174 -0.02148
D8 -1.99351 0.00066 -0.01204 0.00000 -0.01206 -2.00557
D9 1.96598 0.00051 -0.00873 0.00000 -0.00873 1.95725
D10 -1.15888 0.00205 0.03291 0.00000 0.03292 -1.12596
D11 3.10060 0.00219 0.03067 0.00000 0.03067 3.13127
D12 1.07365 0.00188 0.02810 0.00000 0.02811 1.10176
D13 2.05606 -0.00200 -0.03899 0.00000 -0.03899 2.01707
D14 0.03236 -0.00186 -0.04124 0.00000 -0.04124 -0.00888
D15 -1.99459 -0.00217 -0.04380 0.00000 -0.04380 -2.03838
D16 1.98827 0.00013 0.00511 0.00000 0.00511 1.99338
D17 0.00508 -0.00039 -0.00811 0.00000 -0.00810 -0.00303
D18 -2.00721 0.00030 0.00240 0.00000 0.00238 -2.00484
D19 -3.07692 -0.00320 -0.06267 0.00000 -0.06267 -3.13959
D20 -0.01426 0.00129 0.01128 0.00000 0.01126 -0.00300
D21 -3.07664 -0.00357 -0.05635 0.00000 -0.05634 -3.13298
D22 -0.01970 0.00112 0.02606 0.00000 0.02607 0.00637
D23 3.00997 0.00481 0.13382 0.00000 0.13373 -3.13949
D24 0.04362 -0.00331 -0.04470 0.00000 -0.04467 -0.00106
D25 2.08385 0.00356 0.06179 0.00000 0.06180 2.14565
D26 -2.19186 0.00324 0.05842 0.00000 0.05844 -2.13342
D27 -0.06310 0.00457 0.06970 0.00000 0.06971 0.00661
D28 -0.88028 -0.00515 -0.11879 0.00000 -0.11883 -0.99911
D29 1.12719 -0.00546 -0.12216 0.00000 -0.12218 1.00501
D30 -3.02723 -0.00414 -0.11088 0.00000 -0.11092 -3.13815
D31 0.04725 -0.00308 -0.05572 0.00000 -0.05572 -0.00847
D32 -2.06864 -0.00040 -0.04879 0.00000 -0.04878 -2.11742
D33 2.14757 -0.00016 -0.04614 0.00000 -0.04616 2.10141
RMS Force 0.002741 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118113 0.213200 0.059688
2 7 0 -1.510498 1.493304 -0.127078
3 1 0 -2.245091 0.822009 -0.383944
4 1 0 -1.452507 2.190403 -0.870660
5 1 0 -1.808535 1.965369 0.727754
6 7 0 1.729785 1.461975 0.543509
7 1 0 1.997335 2.135998 -0.175412
8 1 0 2.502065 0.793054 0.635360
9 1 0 1.655374 1.963021 1.430056
10 8 0 1.454666 -1.243346 0.167631
11 6 0 0.905388 -2.440059 -0.090577
12 8 0 1.561274 -3.469338 -0.072831
13 1 0 -0.716780 -2.897120 -1.397676
14 1 0 -1.080082 -3.093094 0.334569
15 6 0 -0.597020 -2.431293 -0.404394
16 8 0 -1.220242 -1.148767 -0.390404
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.079884 0.000000
3 H 2.480361 1.027737 0.000000
4 H 2.691046 1.020895 1.654565 0.000000
5 H 2.688565 1.020984 1.653398 1.652974 0.000000
6 N 2.095473 3.309094 4.131508 3.557733 3.578696
7 H 2.698870 3.566551 4.446148 3.519622 3.915287
8 H 2.520090 4.143950 4.855441 4.456380 4.468124
9 H 2.702397 3.559220 4.450408 3.873490 3.534388
10 O 1.979786 4.045776 4.272953 4.617395 4.610648
11 C 2.771672 4.616187 4.544521 5.254463 5.238591
12 O 3.957444 5.836654 5.744638 6.461585 6.444578
13 H 3.534833 4.638990 4.146722 5.167391 5.417857
14 H 3.527437 4.629624 4.147473 5.431999 5.125747
15 C 2.778512 4.039035 3.646989 4.723276 4.698953
16 O 1.961819 2.670979 2.221332 3.381516 3.360686
6 7 8 9 10
6 N 0.000000
7 H 1.021145 0.000000
8 H 1.025821 1.647908 0.000000
9 H 1.021053 1.650572 1.648408 0.000000
10 O 2.745129 3.439787 2.337250 3.451781 0.000000
11 C 4.038263 4.705300 3.678231 4.718254 1.341827
12 O 4.972536 5.623207 4.422059 5.637202 2.241479
13 H 5.362423 5.847446 5.302035 6.102799 3.146479
14 H 5.356086 6.088840 5.293807 5.852103 3.142353
15 C 4.633581 5.257685 4.591495 5.267682 2.438820
16 O 4.048559 4.603119 4.321855 4.611558 2.734133
11 12 13 14 15
11 C 0.000000
12 O 1.220621 0.000000
13 H 2.132801 2.696697 0.000000
14 H 2.132907 2.698944 1.780749 0.000000
15 C 1.534857 2.417789 1.103606 1.103356 0.000000
16 O 2.505121 3.636307 2.079617 2.079816 1.425999
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476033 0.033312 0.000271
2 7 0 -2.063173 -1.310896 0.003169
3 1 0 -1.551265 -2.201791 -0.019194
4 1 0 -2.677203 -1.284563 -0.812000
5 1 0 -2.647382 -1.311178 0.840491
6 7 0 -1.375455 1.925941 -0.002319
7 1 0 -1.923203 2.153279 -0.833599
8 1 0 -0.562804 2.551900 0.006648
9 1 0 -1.941502 2.151925 0.816871
10 8 0 1.224939 1.046351 0.000692
11 6 0 2.288754 0.228551 -0.000126
12 8 0 3.432139 0.655847 0.002143
13 1 0 2.472727 -1.702308 -0.887131
14 1 0 2.463305 -1.700204 0.893591
15 6 0 1.975693 -1.274040 0.000275
16 8 0 0.590626 -1.613173 -0.007041
---------------------------------------------------------------------
Lowest energy guess from the checkpoint file: "nedapt_r1_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000064 -0.000003 0.000050 Ang= -0.01 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000699 0.000020 -0.000710 Ang= 0.11 deg.
NFock= 9 Conv=0.22D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.000321270 0.000100001 -0.000014155
2 7 0.000193163 0.000426054 -0.000078816
3 1 0.000124081 -0.000132908 0.000004730
4 1 -0.000222211 0.000067744 0.000028598
5 1 0.000038401 0.000055055 -0.000033987
6 7 -0.000229019 0.000182978 0.000090246
7 1 0.000061701 0.000002485 0.000083170
8 1 -0.000008981 -0.000094577 0.000008866
9 1 0.000141721 0.000023463 0.000015282
10 8 -0.000634705 -0.000444152 -0.000365954
11 6 0.000580021 0.000447756 0.000534008
12 8 0.000042773 -0.000117285 -0.000130569
13 1 -0.000253021 0.000159706 0.000117840
14 1 -0.000170253 0.000040214 -0.000000466
15 6 -0.000268172 0.000377188 -0.000336312
16 8 0.000283230 -0.001093721 0.000077519
-------------------------------------------------------------------
Berny optimization.
7 9
ITU= 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00221 0.00230 0.00230 0.00251 0.00309
Eigenvalues --- 0.03758 0.03922 0.04233 0.04368 0.05334
Eigenvalues --- 0.06170 0.06404 0.07399 0.11376 0.12157
Eigenvalues --- 0.12783 0.14222 0.14624 0.15902 0.15921
Eigenvalues --- 0.15970 0.15993 0.16004 0.16018 0.16370
Eigenvalues --- 0.18982 0.20132 0.22865 0.23721 0.25559
Eigenvalues --- 0.26882 0.29624 0.39157 0.42700 0.42735
Eigenvalues --- 0.44169 0.44175 0.44175 0.44188 0.47672
Eigenvalues --- 0.48954 0.92936
R1 3.93041 0.00017 0.00000 0.00161 0.00161 3.93202
R2 3.95987 0.00008 0.00000 0.00043 0.00043 3.96030
R3 3.74125 -0.00007 0.00000 -0.00311 -0.00310 3.73815
R4 3.70730 0.00038 0.00000 0.00046 0.00044 3.70774
R5 1.94214 0.00002 0.00000 0.00017 0.00017 1.94231
R6 1.92921 0.00001 0.00000 -0.00004 -0.00004 1.92917
R7 1.92938 -0.00002 0.00000 0.00005 0.00005 1.92943
R8 1.92968 -0.00003 0.00000 -0.00006 -0.00006 1.92962
R9 1.93852 0.00004 0.00000 0.00020 0.00020 1.93872
R10 1.92951 0.00002 0.00000 0.00010 0.00010 1.92961
R11 2.53569 -0.00047 0.00001 -0.00438 -0.00436 2.53133
R12 2.30664 0.00012 0.00000 -0.00040 -0.00040 2.30624
R13 2.90046 0.00030 0.00000 -0.00048 -0.00046 2.90000
R14 2.08551 -0.00015 0.00000 0.00005 0.00005 2.08556
R15 2.08504 0.00005 0.00000 0.00065 0.00065 2.08569
R16 2.69475 -0.00070 0.00000 -0.00361 -0.00361 2.69114
A1 1.82988 -0.00027 0.00000 -0.00146 -0.00180 1.82808
A2 1.44294 0.00037 0.00000 0.00162 0.00148 1.44443
A3 1.47728 0.00028 0.00000 0.00156 0.00135 1.47863
A4 1.53309 -0.00038 0.00000 -0.00178 -0.00184 1.53125
A5 1.75190 -0.00030 0.00000 -0.00384 -0.00383 1.74807
A6 2.02772 0.00035 0.00000 0.00322 0.00321 2.03093
A7 2.02413 -0.00003 0.00000 0.00084 0.00083 2.02496
A8 1.88028 0.00001 0.00000 -0.00026 -0.00025 1.88003
A9 1.87823 0.00011 0.00000 0.00027 0.00027 1.87850
A10 1.88672 -0.00016 0.00000 -0.00072 -0.00073 1.88600
A11 2.01786 0.00008 0.00000 0.00144 0.00147 2.01934
A12 1.78349 -0.00012 0.00000 -0.00235 -0.00241 1.78108
A13 2.02290 0.00015 0.00000 0.00165 0.00169 2.02459
A14 1.87151 0.00002 0.00000 -0.00019 -0.00024 1.87128
A15 1.88229 -0.00012 0.00000 -0.00058 -0.00051 1.88178
A16 1.87246 -0.00001 0.00000 -0.00032 -0.00039 1.87207
A17 1.94905 0.00036 0.00000 0.00220 0.00221 1.95127
A18 2.12856 0.00011 0.00000 -0.00070 -0.00081 2.12775
A19 2.02078 -0.00016 0.00000 -0.00062 -0.00071 2.02006
A20 2.13384 0.00005 0.00000 0.00140 0.00128 2.13513
A21 1.86276 0.00029 0.00000 0.00272 0.00272 1.86548
A22 1.86314 0.00014 0.00000 0.00045 0.00046 1.86360
A23 2.01632 -0.00010 0.00000 -0.00050 -0.00052 2.01581
A24 1.87769 -0.00006 0.00000 0.00001 0.00000 1.87770
A25 1.91881 -0.00018 0.00000 -0.00046 -0.00046 1.91835
A26 1.91936 -0.00007 0.00000 -0.00205 -0.00204 1.91732
A27 1.90550 0.00028 0.00000 0.00086 0.00079 1.90629
A28 2.97604 -0.00001 0.00000 -0.00016 -0.00036 2.97568
A29 3.01037 -0.00010 0.00000 -0.00022 -0.00049 3.00988
A30 3.14383 -0.00010 -0.00002 0.00681 0.00679 3.15062
A31 3.14659 -0.00018 -0.00002 -0.06150 -0.06152 3.08507
D1 3.11831 0.00013 0.00000 0.04867 0.04867 -3.11621
D2 1.09742 0.00016 0.00000 0.04999 0.04999 1.14741
D3 -1.14802 0.00006 0.00001 0.04695 0.04696 -1.10106
D4 -0.01844 -0.00004 -0.00001 -0.01560 -0.01560 -0.03404
D5 -2.03933 -0.00001 -0.00001 -0.01427 -0.01428 -2.05361
D6 1.99842 -0.00011 -0.00001 -0.01731 -0.01732 1.98111
D7 -0.02148 -0.00001 -0.00001 -0.00260 -0.00262 -0.02410
D8 -2.00557 0.00006 0.00000 -0.00244 -0.00244 -2.00801
D9 1.95725 -0.00007 0.00000 -0.00579 -0.00580 1.95145
D10 -1.12596 0.00003 0.00001 -0.00826 -0.00832 -1.13429
D11 3.13127 0.00004 0.00001 -0.00720 -0.00719 3.12407
D12 1.10176 0.00007 0.00001 -0.00608 -0.00597 1.09579
D13 2.01707 -0.00005 -0.00001 0.00921 0.00912 2.02620
D14 -0.00888 -0.00003 -0.00001 0.01026 0.01025 0.00137
D15 -2.03838 0.00000 -0.00001 0.01138 0.01148 -2.02691
D16 1.99338 -0.00005 0.00000 0.00783 0.00806 2.00144
D17 -0.00303 -0.00003 0.00000 -0.00180 -0.00179 -0.00482
D18 -2.00484 0.00006 0.00000 0.01087 0.01056 -1.99428
D19 -3.13959 -0.00017 -0.00001 -0.04722 -0.04725 3.09635
D20 -0.00300 0.00001 0.00000 0.01428 0.01427 0.01128
D21 -3.13298 -0.00012 -0.00001 -0.01156 -0.01157 3.13864
D22 0.00637 -0.00002 0.00001 -0.01837 -0.01835 -0.01198
D23 -3.13949 -0.00008 0.00003 -0.03307 -0.03302 3.11067
D24 -0.00106 0.00001 -0.00001 -0.00665 -0.00668 -0.00773
D25 2.14565 -0.00010 0.00001 -0.00771 -0.00770 2.13795
D26 -2.13342 0.00003 0.00001 -0.00621 -0.00619 -2.13961
D27 0.00661 -0.00003 0.00002 -0.00884 -0.00882 -0.00221
D28 -0.99911 -0.00002 -0.00003 0.01879 0.01877 -0.98034
D29 1.00501 0.00011 -0.00003 0.02029 0.02027 1.02527
D30 -3.13815 0.00006 -0.00003 0.01766 0.01764 -3.12050
D31 -0.00847 0.00003 -0.00001 0.01933 0.01931 0.01084
D32 -2.11742 -0.00014 -0.00001 0.01647 0.01646 -2.10096
D33 2.10141 0.00009 -0.00001 0.01799 0.01797 2.11938
RMS Force 0.000174 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.126633 0.217163 0.019261
2 7 0 -1.505823 1.496690 -0.146124
3 1 0 -2.242751 0.820593 -0.383312
4 1 0 -1.465626 2.188259 -0.895989
5 1 0 -1.788831 1.974750 0.710511
6 7 0 1.725846 1.459918 0.557803
7 1 0 2.003160 2.152089 -0.139812
8 1 0 2.497949 0.789939 0.644440
9 1 0 1.638053 1.938789 1.455375
10 8 0 1.459946 -1.239858 0.130706
11 6 0 0.907900 -2.438118 -0.101107
12 8 0 1.570530 -3.462936 -0.109518
13 1 0 -0.741372 -2.904068 -1.373751
14 1 0 -1.068311 -3.091103 0.367012
15 6 0 -0.600113 -2.433398 -0.385561
16 8 0 -1.223946 -1.153395 -0.364344
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080735 0.000000
3 H 2.477938 1.027827 0.000000
4 H 2.694103 1.020873 1.654470 0.000000
5 H 2.689970 1.021008 1.653654 1.652541 0.000000
6 N 2.095698 3.307651 4.128462 3.581828 3.555464
7 H 2.700110 3.569671 4.456449 3.550435 3.890205
8 H 2.518345 4.141821 4.850923 4.476400 4.447991
9 H 2.703851 3.555870 4.437541 3.901791 3.507085
10 O 1.978144 4.044888 4.268447 4.622235 4.606998
11 C 2.770448 4.616362 4.541524 5.260116 5.234929
12 O 3.955319 5.836368 5.741490 6.463187 6.444081
13 H 3.526471 4.632292 4.136208 5.165713 5.407789
14 H 3.534606 4.637086 4.152549 5.442857 5.128352
15 C 2.778042 4.040203 3.645097 4.729626 4.695337
16 O 1.962051 2.673954 2.221476 3.392301 3.355547
6 7 8 9 10
6 N 0.000000
7 H 1.021112 0.000000
8 H 1.025925 1.647823 0.000000
9 H 1.021107 1.650279 1.648300 0.000000
10 O 2.746254 3.445804 2.336975 3.448227 0.000000
11 C 4.037064 4.719226 3.674840 4.702454 1.339521
12 O 4.970306 5.631748 4.417636 5.624241 2.238752
13 H 5.372378 5.883858 5.311496 6.092527 3.143053
14 H 5.343735 6.097693 5.278036 5.814529 3.142456
15 C 4.632271 5.278647 4.587897 5.245422 2.436167
16 O 4.047349 4.625024 4.318182 4.589555 2.730535
11 12 13 14 15
11 C 0.000000
12 O 1.220411 0.000000
13 H 2.134674 2.693606 0.000000
14 H 2.133292 2.707180 1.781047 0.000000
15 C 1.534614 2.418231 1.103632 1.103698 0.000000
16 O 2.502912 3.634283 2.077652 2.076972 1.424088
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.475676 0.033378 -0.013951
2 7 0 -2.064876 -1.309552 0.007022
3 1 0 -1.550418 -2.199321 -0.001352
4 1 0 -2.678931 -1.298027 -0.808444
5 1 0 -2.649743 -1.298375 0.843839
6 7 0 -1.375146 1.925066 0.052544
7 1 0 -1.941848 2.174708 -0.759366
8 1 0 -0.560966 2.549248 0.058073
9 1 0 -1.921195 2.131889 0.890228
10 8 0 1.225080 1.043549 -0.007958
11 6 0 2.287797 0.228313 0.010534
12 8 0 3.430184 0.656922 -0.014924
13 1 0 2.469550 -1.717794 -0.847642
14 1 0 2.463071 -1.687158 0.933130
15 6 0 1.975083 -1.273925 0.033543
16 8 0 0.591749 -1.612172 0.035163
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000111 -0.000129 0.000047 Ang= 0.02 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 11 Conv=0.61D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 -0.001522718 -0.000008017 0.006644359
2 7 0.000226787 0.000203003 -0.000779018
3 1 0.000001907 0.000019833 0.000135129
4 1 -0.000108935 0.000086268 -0.000045583
5 1 0.000095097 -0.000087980 -0.000031285
6 7 0.000751511 0.000482008 -0.002988803
7 1 0.000604936 0.000280921 0.000241369
8 1 0.000018557 0.000010616 0.000023042
9 1 -0.000566205 -0.000324190 -0.000124371
10 8 0.000448280 0.000850864 0.000473707
11 6 0.000523943 -0.000170009 -0.003258082
12 8 -0.000075864 -0.000998334 0.001375256
13 1 0.000327394 -0.000126446 0.000211812
14 1 -0.000317047 0.000068351 -0.000184352
15 6 -0.000547003 -0.000623178 0.000276971
16 8 0.000139362 0.000336292 -0.001970150
-------------------------------------------------------------------
Berny optimization.
Swapping is turned off.
7 9 10
DE= 3.19D-04 DEPred=-2.96D-05 R=-1.08D+01
ITU= -1 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00186 0.00230 0.00230 0.00284 0.01446
Eigenvalues --- 0.03588 0.03975 0.04271 0.04351 0.05391
Eigenvalues --- 0.06295 0.06366 0.07390 0.10858 0.12031
Eigenvalues --- 0.12659 0.13307 0.14592 0.15903 0.15918
Eigenvalues --- 0.15969 0.15993 0.16002 0.16277 0.16591
Eigenvalues --- 0.18640 0.20188 0.22826 0.23731 0.25633
Eigenvalues --- 0.26889 0.29676 0.39532 0.42672 0.42735
Eigenvalues --- 0.44166 0.44175 0.44177 0.44188 0.47632
Eigenvalues --- 0.49050 0.93177
En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9
RFO step: Lambda=-1.46484313D-04.
DidBck=T Rises=T RFO-DIIS coefs: 0.07692 0.92308
R1 3.93202 0.00004 -0.00148 0.00107 -0.00041 3.93161
R2 3.96030 0.00014 -0.00039 0.00054 0.00015 3.96045
R3 3.73815 0.00052 0.00286 -0.00060 0.00226 3.74041
R4 3.70774 0.00048 -0.00041 0.00171 0.00131 3.70905
R5 1.94231 -0.00003 -0.00016 0.00005 -0.00010 1.94221
R6 1.92917 0.00008 0.00004 0.00000 0.00004 1.92921
R7 1.92943 -0.00010 -0.00004 -0.00002 -0.00006 1.92936
R8 1.92962 0.00020 0.00006 -0.00004 0.00002 1.92964
R9 1.93872 -0.00001 -0.00018 0.00010 -0.00008 1.93863
R10 1.92961 -0.00021 -0.00009 0.00003 -0.00006 1.92955
R11 2.53133 0.00137 0.00402 -0.00102 0.00300 2.53433
R12 2.30624 0.00079 0.00037 0.00027 0.00064 2.30688
R13 2.90000 0.00042 0.00042 0.00088 0.00131 2.90131
R14 2.08556 -0.00018 -0.00005 -0.00006 -0.00010 2.08546
R15 2.08569 -0.00003 -0.00060 0.00039 -0.00021 2.08548
R16 2.69114 0.00057 0.00333 -0.00186 0.00148 2.69261
A1 1.82808 -0.00001 0.00166 -0.00074 0.00087 1.82895
A2 1.44443 0.00012 -0.00137 0.00153 0.00013 1.44456
A3 1.47863 0.00014 -0.00125 0.00110 -0.00017 1.47846
A4 1.53125 -0.00017 0.00170 -0.00175 -0.00004 1.53122
A5 1.74807 -0.00001 0.00353 -0.00261 0.00092 1.74899
A6 2.03093 0.00019 -0.00297 0.00239 -0.00057 2.03036
A7 2.02496 -0.00014 -0.00077 0.00045 -0.00031 2.02465
A8 1.88003 0.00001 0.00023 -0.00035 -0.00013 1.87990
A9 1.87850 -0.00003 -0.00025 0.00004 -0.00021 1.87829
A10 1.88600 -0.00002 0.00067 -0.00033 0.00035 1.88635
A11 2.01934 0.00116 -0.00136 0.00132 -0.00004 2.01930
A12 1.78108 0.00004 0.00223 -0.00129 0.00095 1.78203
A13 2.02459 -0.00114 -0.00156 0.00069 -0.00087 2.02372
A14 1.87128 -0.00022 0.00022 -0.00020 0.00002 1.87130
A15 1.88178 -0.00002 0.00047 -0.00036 0.00011 1.88189
A16 1.87207 0.00018 0.00036 -0.00043 -0.00006 1.87201
A17 1.95127 0.00019 -0.00204 0.00189 -0.00016 1.95111
A18 2.12775 0.00045 0.00075 0.00045 0.00121 2.12897
A19 2.02006 -0.00026 0.00066 -0.00087 -0.00020 2.01987
A20 2.13513 -0.00018 -0.00118 0.00039 -0.00077 2.13435
A21 1.86548 -0.00057 -0.00251 0.00203 -0.00048 1.86500
A22 1.86360 0.00063 -0.00042 0.00109 0.00067 1.86426
A23 2.01581 -0.00017 0.00048 -0.00064 -0.00016 2.01565
A24 1.87770 -0.00009 0.00000 -0.00047 -0.00046 1.87723
A25 1.91835 0.00058 0.00043 -0.00077 -0.00034 1.91801
A26 1.91732 -0.00038 0.00188 -0.00115 0.00073 1.91805
A27 1.90629 0.00043 -0.00073 0.00135 0.00064 1.90693
A28 2.97568 -0.00005 0.00033 -0.00021 0.00010 2.97577
A29 3.00988 -0.00004 0.00045 -0.00065 -0.00021 3.00967
A30 3.15062 -0.00040 -0.00627 -0.00239 -0.00865 3.14197
A31 3.08507 0.00259 0.05679 0.00028 0.05707 3.14214
D1 -3.11621 -0.00150 -0.04493 0.00774 -0.03719 3.12979
D2 1.14741 -0.00159 -0.04615 0.00878 -0.03737 1.11004
D3 -1.10106 -0.00161 -0.04335 0.00636 -0.03700 -1.13806
D4 -0.03404 0.00121 0.01440 0.00835 0.02275 -0.01129
D5 -2.05361 0.00112 0.01318 0.00939 0.02257 -2.03104
D6 1.98111 0.00111 0.01598 0.00697 0.02294 2.00405
D7 -0.02410 0.00051 0.00242 0.00868 0.01112 -0.01299
D8 -2.00801 0.00055 0.00225 0.01064 0.01287 -1.99514
D9 1.95145 0.00048 0.00535 0.00772 0.01310 1.96455
D10 -1.13429 0.00060 0.00768 0.00289 0.01059 -1.12370
D11 3.12407 0.00028 0.00664 0.00333 0.00997 3.13405
D12 1.09579 0.00059 0.00551 0.00435 0.00985 1.10564
D13 2.02620 -0.00025 -0.00842 0.00041 -0.00801 2.01819
D14 0.00137 -0.00056 -0.00946 0.00084 -0.00863 -0.00726
D15 -2.02691 -0.00026 -0.01059 0.00187 -0.00875 -2.03566
D16 2.00144 -0.00033 -0.00744 -0.00142 -0.00887 1.99257
D17 -0.00482 -0.00008 0.00165 -0.00068 0.00096 -0.00386
D18 -1.99428 -0.00031 -0.00975 0.00048 -0.00921 -2.00349
D19 3.09635 0.00181 0.04361 0.00035 0.04397 3.14032
D20 0.01128 -0.00078 -0.01318 0.00007 -0.01310 -0.00182
D21 3.13864 0.00034 0.01068 -0.00390 0.00677 -3.13778
D22 -0.01198 0.00074 0.01694 -0.00152 0.01542 0.00344
D23 3.11067 0.00125 0.03048 0.00025 0.03073 3.14140
D24 -0.00773 0.00061 0.00616 0.00134 0.00751 -0.00022
D25 2.13795 0.00020 0.00710 -0.00260 0.00450 2.14246
D26 -2.13961 0.00013 0.00572 -0.00165 0.00406 -2.13555
D27 -0.00221 0.00000 0.00814 -0.00273 0.00541 0.00320
D28 -0.98034 -0.00045 -0.01732 -0.00150 -0.01882 -0.99916
D29 1.02527 -0.00052 -0.01871 -0.00055 -0.01926 1.00601
D30 -3.12050 -0.00065 -0.01629 -0.00163 -0.01792 -3.13842
D31 0.01084 -0.00060 -0.01782 0.00259 -0.01523 -0.00439
D32 -2.10096 -0.00018 -0.01519 0.00096 -0.01423 -2.11519
D33 2.11938 -0.00019 -0.01659 0.00269 -0.01390 2.10548
RMS Force 0.000676 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118513 0.213436 0.058643
2 7 0 -1.509621 1.494983 -0.129418
3 1 0 -2.244752 0.820540 -0.376448
4 1 0 -1.457658 2.186145 -0.878963
5 1 0 -1.803296 1.973704 0.723209
6 7 0 1.729269 1.462656 0.545677
7 1 0 1.997389 2.139076 -0.170741
8 1 0 2.501331 0.793084 0.635246
9 1 0 1.655710 1.960797 1.433954
10 8 0 1.453911 -1.243687 0.164935
11 6 0 0.906075 -2.440696 -0.091223
12 8 0 1.563457 -3.469212 -0.075960
13 1 0 -0.719683 -2.896162 -1.397803
14 1 0 -1.080237 -3.095410 0.334502
15 6 0 -0.597046 -2.432618 -0.403834
16 8 0 -1.220118 -1.151321 -0.386184
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080517 0.000000
3 H 2.478488 1.027772 0.000000
4 H 2.693511 1.020894 1.654363 0.000000
5 H 2.689524 1.020975 1.653455 1.652741 0.000000
6 N 2.095779 3.308656 4.129827 3.565044 3.573751
7 H 2.700164 3.565906 4.447090 3.527200 3.907902
8 H 2.519184 4.143080 4.852792 4.461731 4.464461
9 H 2.703281 3.560960 4.448746 3.885026 3.531295
10 O 1.979342 4.045921 4.270157 4.618518 4.612230
11 C 2.772568 4.618075 4.543647 5.255038 5.243178
12 O 3.958267 5.838656 5.744103 6.461812 6.449731
13 H 3.534601 4.638422 4.145223 5.161749 5.421116
14 H 3.530094 4.633713 4.146831 5.432290 5.135155
15 C 2.779840 4.041553 3.646741 4.722222 4.705416
16 O 1.962744 2.674447 2.222207 3.382002 3.366991
6 7 8 9 10
6 N 0.000000
7 H 1.021121 0.000000
8 H 1.025880 1.647807 0.000000
9 H 1.021073 1.650326 1.648200 0.000000
10 O 2.746830 3.442547 2.338101 3.452513 0.000000
11 C 4.039734 4.708674 3.678307 4.718184 1.341109
12 O 4.973655 5.625849 4.421831 5.636785 2.241204
13 H 5.364119 5.851648 5.302713 6.103392 3.146004
14 H 5.358534 6.093185 5.295136 5.853156 3.143174
15 C 4.635351 5.261731 4.591818 5.268251 2.437926
16 O 4.049706 4.607112 4.321252 4.611785 2.731794
11 12 13 14 15
11 C 0.000000
12 O 1.220749 0.000000
13 H 2.134874 2.699701 0.000000
14 H 2.134321 2.701356 1.780612 0.000000
15 C 1.535306 2.418637 1.103579 1.103588 0.000000
16 O 2.504034 3.635540 2.078047 2.078085 1.424870
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476210 0.033228 -0.000169
2 7 0 -2.064287 -1.310856 0.000722
3 1 0 -1.549936 -2.200577 -0.011725
4 1 0 -2.673327 -1.292734 -0.818403
5 1 0 -2.653981 -1.306449 0.834168
6 7 0 -1.376877 1.925603 0.000779
7 1 0 -1.926951 2.154578 -0.828484
8 1 0 -0.563608 2.550882 0.007883
9 1 0 -1.940183 2.151930 0.821786
10 8 0 1.224981 1.045029 -0.000620
11 6 0 2.289421 0.229222 0.000261
12 8 0 3.432475 0.657775 -0.000040
13 1 0 2.471534 -1.704412 -0.886071
14 1 0 2.465662 -1.700688 0.894528
15 6 0 1.977097 -1.273980 0.001706
16 8 0 0.593073 -1.612674 -0.002189
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000016 0.000133 -0.000201 Ang= -0.03 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 11 Conv=0.58D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.000032709 -0.000072115 0.000024898
2 7 0.000087899 0.000130361 0.000111654
3 1 0.000042693 -0.000038027 -0.000019569
4 1 -0.000037225 0.000013109 -0.000006912
5 1 0.000003853 0.000053104 -0.000033753
6 7 -0.000112078 0.000062570 -0.000091275
7 1 0.000057105 0.000014788 0.000037846
8 1 0.000002716 -0.000045634 0.000006694
9 1 0.000030017 -0.000017967 0.000015262
10 8 -0.000169354 -0.000089010 -0.000015694
11 6 0.000159520 -0.000071805 -0.000064101
12 8 -0.000042073 0.000020457 0.000024095
13 1 0.000010019 0.000044819 0.000096514
14 1 0.000009950 0.000009213 -0.000057833
15 6 -0.000201416 -0.000020928 -0.000032608
16 8 0.000125664 0.000007066 0.000004780
-------------------------------------------------------------------
Berny optimization.
7 9 10 11
DE= -3.28D-04 DEPred=-3.28D-04 R= 1.00D+00
TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.5778D-01 3.7156D-01
ITU= 1 -1 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00201 0.00230 0.00230 0.00284 0.03359
Eigenvalues --- 0.03486 0.04041 0.04342 0.04377 0.05463
Eigenvalues --- 0.06239 0.06423 0.07366 0.11149 0.11571
Eigenvalues --- 0.12602 0.13006 0.14603 0.15905 0.15923
Eigenvalues --- 0.15957 0.15981 0.15994 0.16277 0.16474
Eigenvalues --- 0.18453 0.20533 0.22006 0.23462 0.24346
Eigenvalues --- 0.26908 0.29855 0.40364 0.42674 0.42735
Eigenvalues --- 0.44170 0.44175 0.44187 0.44190 0.47620
Eigenvalues --- 0.48810 0.92821
En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9
DidBck=F Rises=F RFO-DIIS coefs: 1.21732 -0.01739 -0.19993
R1 3.93161 0.00003 0.00023 0.00019 0.00042 3.93203
R2 3.96045 -0.00002 0.00012 -0.00028 -0.00016 3.96029
R3 3.74041 0.00002 -0.00013 -0.00033 -0.00046 3.73996
R4 3.70905 -0.00003 0.00037 -0.00068 -0.00031 3.70874
R5 1.94221 0.00002 0.00001 0.00007 0.00008 1.94229
R6 1.92921 0.00001 0.00000 0.00001 0.00001 1.92922
R7 1.92936 -0.00001 0.00000 -0.00002 -0.00002 1.92934
R8 1.92964 0.00000 -0.00001 0.00002 0.00001 1.92965
R9 1.93863 0.00001 0.00002 0.00005 0.00007 1.93870
R10 1.92955 0.00001 0.00001 0.00003 0.00004 1.92959
R11 2.53433 -0.00004 -0.00022 -0.00013 -0.00035 2.53398
R12 2.30688 -0.00004 0.00006 -0.00010 -0.00004 2.30684
R13 2.90131 0.00005 0.00019 0.00001 0.00021 2.90151
R14 2.08546 -0.00011 -0.00001 -0.00020 -0.00021 2.08525
R15 2.08548 -0.00005 0.00008 -0.00008 0.00001 2.08549
R16 2.69261 -0.00001 -0.00040 0.00031 -0.00009 2.69252
A1 1.82895 -0.00014 -0.00017 -0.00085 -0.00103 1.82793
A2 1.44456 0.00010 0.00033 0.00016 0.00049 1.44505
A3 1.47846 0.00014 0.00023 0.00086 0.00109 1.47954
A4 1.53122 -0.00010 -0.00038 -0.00017 -0.00055 1.53067
A5 1.74899 -0.00010 -0.00057 -0.00098 -0.00155 1.74744
A6 2.03036 0.00005 0.00052 0.00036 0.00088 2.03124
A7 2.02465 0.00007 0.00010 0.00071 0.00081 2.02546
A8 1.87990 0.00001 -0.00008 -0.00032 -0.00040 1.87951
A9 1.87829 0.00003 0.00001 0.00023 0.00024 1.87854
A10 1.88635 -0.00006 -0.00007 -0.00015 -0.00022 1.88613
A11 2.01930 0.00009 0.00029 0.00072 0.00100 2.02030
A12 1.78203 -0.00004 -0.00028 -0.00053 -0.00081 1.78122
A13 2.02372 -0.00001 0.00015 -0.00001 0.00014 2.02386
A14 1.87130 -0.00001 -0.00004 0.00002 -0.00002 1.87128
A15 1.88189 -0.00004 -0.00008 -0.00011 -0.00019 1.88169
A16 1.87201 0.00000 -0.00009 -0.00018 -0.00027 1.87174
A17 1.95111 0.00012 0.00041 0.00043 0.00084 1.95195
A18 2.12897 0.00003 0.00010 0.00000 0.00010 2.12906
A19 2.01987 -0.00008 -0.00019 -0.00035 -0.00053 2.01933
A20 2.13435 0.00005 0.00009 0.00035 0.00043 2.13479
A21 1.86500 -0.00001 0.00044 -0.00053 -0.00009 1.86491
A22 1.86426 0.00001 0.00024 -0.00022 0.00002 1.86428
A23 2.01565 -0.00004 -0.00014 -0.00019 -0.00033 2.01532
A24 1.87723 -0.00001 -0.00010 0.00003 -0.00007 1.87716
A25 1.91801 0.00003 -0.00017 0.00031 0.00014 1.91815
A26 1.91805 0.00003 -0.00025 0.00057 0.00033 1.91838
A27 1.90693 0.00010 0.00030 0.00028 0.00057 1.90750
A28 2.97577 0.00000 -0.00005 0.00000 -0.00006 2.97572
A29 3.00967 0.00005 -0.00014 0.00069 0.00054 3.01021
A30 3.14197 0.00000 -0.00052 0.00049 -0.00004 3.14193
A31 3.14214 0.00001 0.00010 -0.00004 0.00007 3.14220
D1 3.12979 -0.00001 0.00165 0.00248 0.00413 3.13392
D2 1.11004 0.00002 0.00187 0.00333 0.00521 1.11525
D3 -1.13806 -0.00001 0.00135 0.00245 0.00380 -1.13426
D4 -0.01129 0.00000 0.00183 0.00238 0.00420 -0.00709
D5 -2.03104 0.00003 0.00205 0.00323 0.00528 -2.02576
D6 2.00405 0.00000 0.00152 0.00235 0.00387 2.00792
D7 -0.01299 0.00000 0.00189 0.00357 0.00546 -0.00753
D8 -1.99514 0.00004 0.00231 0.00445 0.00676 -1.98838
D9 1.96455 0.00000 0.00169 0.00346 0.00515 1.96969
D10 -1.12370 0.00000 0.00064 0.00101 0.00164 -1.12206
D11 3.13405 -0.00001 0.00073 0.00098 0.00170 3.13575
D12 1.10564 0.00002 0.00095 0.00154 0.00249 1.10813
D13 2.01819 0.00000 0.00008 0.00151 0.00159 2.01978
D14 -0.00726 -0.00001 0.00017 0.00148 0.00166 -0.00560
D15 -2.03566 0.00002 0.00039 0.00205 0.00244 -2.03322
D16 1.99257 0.00000 -0.00032 0.00023 -0.00009 1.99248
D17 -0.00386 -0.00001 -0.00015 0.00005 -0.00010 -0.00396
D18 -2.00349 0.00001 0.00011 0.00050 0.00061 -2.00288
D19 3.14032 0.00001 0.00011 0.00130 0.00140 -3.14146
D20 -0.00182 0.00000 0.00001 0.00133 0.00134 -0.00048
D21 -3.13778 0.00001 -0.00084 -0.00096 -0.00181 -3.13958
D22 0.00344 0.00000 -0.00032 -0.00145 -0.00177 0.00167
D23 3.14140 0.00001 0.00008 -0.00039 -0.00031 3.14109
D24 -0.00022 -0.00001 0.00030 -0.00088 -0.00058 -0.00080
D25 2.14246 0.00001 -0.00056 -0.00046 -0.00102 2.14144
D26 -2.13555 -0.00001 -0.00036 -0.00078 -0.00113 -2.13669
D27 0.00320 0.00001 -0.00059 -0.00033 -0.00092 0.00228
D28 -0.99916 -0.00001 -0.00034 -0.00095 -0.00129 -1.00045
D29 1.00601 -0.00003 -0.00013 -0.00127 -0.00140 1.00461
D30 -3.13842 -0.00001 -0.00037 -0.00082 -0.00119 -3.13961
D31 -0.00439 -0.00001 0.00055 0.00134 0.00189 -0.00250
D32 -2.11519 0.00002 0.00020 0.00193 0.00213 -2.11306
D33 2.10548 0.00000 0.00057 0.00137 0.00194 2.10742
Maximum Force 0.000144 0.000450 YES
RMS Force 0.000045 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118685 0.213106 0.059307
2 7 0 -1.508902 1.495608 -0.129447
3 1 0 -2.244245 0.819728 -0.372062
4 1 0 -1.459417 2.183621 -0.882060
5 1 0 -1.800783 1.977904 0.721767
6 7 0 1.728747 1.463321 0.545718
7 1 0 1.996469 2.140729 -0.169924
8 1 0 2.500959 0.793696 0.634028
9 1 0 1.655990 1.960368 1.434696
10 8 0 1.453041 -1.244597 0.166214
11 6 0 0.905918 -2.441512 -0.090948
12 8 0 1.563538 -3.469851 -0.075639
13 1 0 -0.719062 -2.894884 -1.399136
14 1 0 -1.080683 -3.097219 0.332452
15 6 0 -0.597134 -2.433041 -0.404411
16 8 0 -1.219877 -1.151664 -0.384962
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080739 0.000000
3 H 2.477399 1.027816 0.000000
4 H 2.694347 1.020901 1.654164 0.000000
5 H 2.690301 1.020965 1.653630 1.652608 0.000000
6 N 2.095694 3.307455 4.128099 3.566760 3.571187
7 H 2.700806 3.564469 4.446297 3.528757 3.903940
8 H 2.518456 4.141806 4.850758 4.462622 4.462626
9 H 2.703318 3.560770 4.447164 3.888825 3.529569
10 O 1.979099 4.045892 4.268618 4.618871 4.613081
11 C 2.772961 4.618847 4.542932 5.254762 5.245757
12 O 3.958533 5.839397 5.743480 6.461449 6.452328
13 H 3.533904 4.638143 4.144804 5.158169 5.423320
14 H 3.531479 4.635814 4.146406 5.431920 5.140718
15 C 2.780203 4.042426 3.646166 4.720726 4.708873
16 O 1.962580 2.675232 2.221684 3.380623 3.369939
6 7 8 9 10
6 N 0.000000
7 H 1.021127 0.000000
8 H 1.025917 1.647831 0.000000
9 H 1.021094 1.650231 1.648080 0.000000
10 O 2.748246 3.445103 2.339150 3.452831 0.000000
11 C 4.041053 4.710889 3.679173 4.718765 1.340925
12 O 4.974893 5.628049 4.422694 5.637104 2.241084
13 H 5.363597 5.851707 5.301690 6.102864 3.145123
14 H 5.360681 6.095683 5.297011 5.855212 3.143183
15 C 4.636174 5.263187 4.592208 5.268864 2.437464
16 O 4.049530 4.607708 4.320577 4.611563 2.730737
11 12 13 14 15
11 C 0.000000
12 O 1.220729 0.000000
13 H 2.134822 2.700462 0.000000
14 H 2.134433 2.701351 1.780479 0.000000
15 C 1.535415 2.419002 1.103469 1.103593 0.000000
16 O 2.503829 3.635529 2.078023 2.078279 1.424821
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476152 0.033219 -0.000031
2 7 0 -2.064624 -1.310742 0.000182
3 1 0 -1.548987 -2.199822 -0.007647
4 1 0 -2.670940 -1.296572 -0.821048
5 1 0 -2.657298 -1.304280 0.831485
6 7 0 -1.378409 1.924744 0.000086
7 1 0 -1.929663 2.153439 -0.828477
8 1 0 -0.565139 2.550096 0.005839
9 1 0 -1.940574 2.151739 0.821717
10 8 0 1.225059 1.044512 0.000222
11 6 0 2.289855 0.229472 0.000068
12 8 0 3.432668 0.658608 -0.000337
13 1 0 2.470722 -1.703443 -0.887957
14 1 0 2.467706 -1.701255 0.892517
15 6 0 1.977634 -1.273863 0.000844
16 8 0 0.593568 -1.612204 -0.001307
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000038 0.000001 -0.000105 Ang= 0.01 deg.
NFock= 8 Conv=0.68D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 -0.000022295 0.000072762 -0.000034039
2 7 0.000024883 0.000009087 0.000114973
3 1 0.000004852 0.000016763 -0.000008195
4 1 0.000041559 -0.000001087 -0.000019173
5 1 -0.000004604 0.000034303 -0.000021780
6 7 -0.000010654 -0.000024493 -0.000046576
7 1 0.000031642 -0.000004934 0.000014981
8 1 0.000022458 0.000002835 0.000007744
9 1 0.000003237 -0.000027781 0.000014354
10 8 0.000051880 0.000008302 0.000021496
11 6 -0.000016697 -0.000073597 -0.000038742
12 8 -0.000040542 -0.000005456 0.000000749
13 1 -0.000011719 0.000018780 0.000021367
14 1 -0.000007736 0.000046005 -0.000053125
15 6 -0.000087271 -0.000040855 0.000021201
16 8 0.000021005 -0.000030635 0.000004766
-------------------------------------------------------------------
Berny optimization.
7 9 10 11 12
DE= -5.38D-07 DEPred=-8.43D-07 R= 6.38D-01
ITU= 0 1 -1 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00172 0.00230 0.00231 0.00298 0.03420
Eigenvalues --- 0.03656 0.03999 0.04353 0.04416 0.05476
Eigenvalues --- 0.06117 0.06420 0.07375 0.11481 0.11672
Eigenvalues --- 0.12849 0.13229 0.14722 0.15799 0.15909
Eigenvalues --- 0.15970 0.15993 0.16043 0.16365 0.16793
Eigenvalues --- 0.18509 0.20629 0.21079 0.23465 0.24782
Eigenvalues --- 0.26925 0.29784 0.40670 0.42690 0.42742
Eigenvalues --- 0.44170 0.44174 0.44187 0.44190 0.47744
Eigenvalues --- 0.48440 0.93236
En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9
DidBck=F Rises=F RFO-DIIS coefs: 1.12298 -0.09928 -0.00145 -0.02225
R1 3.93203 -0.00001 0.00008 -0.00009 -0.00002 3.93201
R2 3.96029 -0.00001 -0.00001 -0.00007 -0.00007 3.96022
R3 3.73996 0.00006 -0.00007 0.00037 0.00029 3.74025
R4 3.70874 0.00002 0.00000 0.00013 0.00013 3.70887
R5 1.94229 0.00001 0.00001 0.00001 0.00003 1.94232
R6 1.92922 0.00001 0.00000 0.00003 0.00003 1.92925
R7 1.92934 -0.00001 0.00000 -0.00002 -0.00002 1.92932
R8 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965
R9 1.93870 0.00000 0.00001 -0.00001 0.00000 1.93870
R10 1.92959 0.00000 0.00001 0.00001 0.00002 1.92960
R11 2.53398 0.00008 -0.00007 0.00019 0.00012 2.53410
R12 2.30684 -0.00001 0.00000 -0.00004 -0.00004 2.30680
R13 2.90151 0.00001 0.00005 0.00013 0.00017 2.90168
R14 2.08525 -0.00003 -0.00003 -0.00011 -0.00013 2.08512
R15 2.08549 -0.00006 0.00001 -0.00018 -0.00017 2.08532
R16 2.69252 -0.00002 -0.00006 -0.00018 -0.00024 2.69229
A1 1.82793 -0.00004 -0.00015 -0.00024 -0.00038 1.82754
A2 1.44505 0.00002 0.00010 0.00008 0.00017 1.44522
A3 1.47954 0.00004 0.00016 0.00025 0.00041 1.47995
A4 1.53067 -0.00002 -0.00011 -0.00009 -0.00020 1.53047
A5 1.74744 0.00000 -0.00025 -0.00003 -0.00028 1.74716
A6 2.03124 -0.00006 0.00017 -0.00047 -0.00030 2.03094
A7 2.02546 0.00007 0.00011 0.00055 0.00066 2.02612
A8 1.87951 0.00000 -0.00006 -0.00016 -0.00021 1.87929
A9 1.87854 -0.00001 0.00003 0.00007 0.00011 1.87864
A10 1.88613 0.00000 -0.00003 0.00001 -0.00002 1.88611
A11 2.02030 0.00003 0.00016 0.00026 0.00042 2.02072
A12 1.78122 0.00004 -0.00013 0.00030 0.00017 1.78139
A13 2.02386 -0.00004 0.00003 -0.00037 -0.00033 2.02353
A14 1.87128 -0.00002 -0.00001 -0.00003 -0.00004 1.87124
A15 1.88169 0.00000 -0.00003 -0.00003 -0.00006 1.88163
A16 1.87174 -0.00001 -0.00004 -0.00012 -0.00016 1.87157
A17 1.95195 -0.00001 0.00015 -0.00007 0.00008 1.95203
A18 2.12906 0.00001 0.00002 0.00003 0.00005 2.12912
A19 2.01933 0.00000 -0.00009 0.00003 -0.00006 2.01928
A20 2.13479 -0.00001 0.00006 -0.00006 0.00001 2.13479
A21 1.86491 0.00000 0.00004 -0.00008 -0.00004 1.86487
A22 1.86428 0.00002 0.00003 0.00018 0.00021 1.86449
A23 2.01532 -0.00001 -0.00006 -0.00003 -0.00009 2.01523
A24 1.87716 0.00000 -0.00002 -0.00003 -0.00005 1.87711
A25 1.91815 0.00001 0.00000 -0.00001 -0.00001 1.91814
A26 1.91838 0.00000 0.00001 -0.00004 -0.00002 1.91835
A27 1.90750 0.00005 0.00010 0.00016 0.00027 1.90777
A28 2.97572 0.00000 -0.00001 -0.00001 -0.00002 2.97569
A29 3.01021 0.00002 0.00005 0.00016 0.00021 3.01042
A30 3.14193 0.00001 -0.00006 0.00031 0.00025 3.14218
A31 3.14220 0.00000 -0.00001 -0.00013 -0.00014 3.14207
D1 3.13392 -0.00001 0.00071 0.00122 0.00193 3.13585
D2 1.11525 0.00001 0.00087 0.00163 0.00250 1.11775
D3 -1.13426 0.00001 0.00064 0.00153 0.00216 -1.13209
D4 -0.00709 -0.00001 0.00071 0.00105 0.00176 -0.00533
D5 -2.02576 0.00001 0.00087 0.00146 0.00233 -2.02343
D6 2.00792 0.00001 0.00063 0.00136 0.00199 2.00991
D7 -0.00753 -0.00001 0.00088 0.00053 0.00141 -0.00612
D8 -1.98838 0.00001 0.00108 0.00089 0.00197 -1.98641
D9 1.96969 0.00000 0.00081 0.00077 0.00158 1.97127
D10 -1.12206 0.00000 0.00027 0.00073 0.00099 -1.12106
D11 3.13575 -0.00001 0.00029 0.00046 0.00074 3.13649
D12 1.10813 0.00000 0.00041 0.00058 0.00099 1.10912
D13 2.01978 0.00001 0.00021 0.00107 0.00128 2.02106
D14 -0.00560 0.00000 0.00023 0.00080 0.00102 -0.00458
D15 -2.03322 0.00001 0.00035 0.00092 0.00127 -2.03195
D16 1.99248 0.00001 -0.00004 0.00103 0.00099 1.99348
D17 -0.00396 0.00000 -0.00003 0.00070 0.00067 -0.00328
D18 -2.00288 0.00000 0.00009 0.00081 0.00090 -2.00198
D19 -3.14146 0.00000 0.00016 -0.00060 -0.00044 3.14129
D20 -0.00048 0.00000 0.00017 -0.00047 -0.00030 -0.00078
D21 -3.13958 0.00001 -0.00032 0.00021 -0.00011 -3.13969
D22 0.00167 0.00000 -0.00026 -0.00010 -0.00036 0.00131
D23 3.14109 0.00000 -0.00004 0.00083 0.00078 -3.14132
D24 -0.00080 0.00000 -0.00004 0.00091 0.00087 0.00007
D25 2.14144 0.00000 -0.00019 -0.00113 -0.00132 2.14012
D26 -2.13669 0.00000 -0.00018 -0.00111 -0.00129 -2.13798
D27 0.00228 0.00000 -0.00018 -0.00104 -0.00122 0.00106
D28 -1.00045 -0.00001 -0.00019 -0.00105 -0.00123 -1.00168
D29 1.00461 0.00000 -0.00018 -0.00103 -0.00120 1.00340
D30 -3.13961 -0.00001 -0.00018 -0.00096 -0.00113 -3.14074
D31 -0.00250 0.00000 0.00030 0.00060 0.00090 -0.00160
D32 -2.11306 0.00001 0.00029 0.00073 0.00102 -2.11204
D33 2.10742 0.00001 0.00031 0.00078 0.00109 2.10851
RMS Force 0.000022 0.000300 YES
RMS Displacement 0.001024 0.001200 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118900 0.213046 0.059128
2 7 0 -1.508618 1.495688 -0.129160
3 1 0 -2.244254 0.819445 -0.369926
4 1 0 -1.459904 2.182276 -0.883145
5 1 0 -1.799630 1.979619 0.721408
6 7 0 1.728583 1.463667 0.545585
7 1 0 1.995772 2.142010 -0.169373
8 1 0 2.501269 0.794479 0.633062
9 1 0 1.655846 1.959739 1.435119
10 8 0 1.453133 -1.244977 0.166105
11 6 0 0.905799 -2.441974 -0.090558
12 8 0 1.563092 -3.470482 -0.074335
13 1 0 -0.718575 -2.894398 -1.399823
14 1 0 -1.081313 -3.097728 0.331250
15 6 0 -0.597182 -2.433224 -0.404801
16 8 0 -1.219677 -1.151871 -0.384945
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080731 0.000000
3 H 2.477157 1.027829 0.000000
4 H 2.694136 1.020916 1.654058 0.000000
5 H 2.690753 1.020952 1.653694 1.652596 0.000000
6 N 2.095656 3.306929 4.127544 3.567088 3.570071
7 H 2.701067 3.563720 4.446034 3.528851 3.901915
8 H 2.518560 4.141482 4.850422 4.462707 4.462072
9 H 2.703052 3.560358 4.446262 3.889958 3.528469
10 O 1.979255 4.046035 4.268470 4.618741 4.613767
11 C 2.773219 4.619100 4.542877 5.254372 5.246820
12 O 3.958773 5.839628 5.743408 6.461141 6.453271
13 H 3.533570 4.638061 4.144999 5.156466 5.424421
14 H 3.532107 4.636166 4.145880 5.431070 5.142728
15 C 2.780423 4.042653 3.646083 4.719740 4.710352
16 O 1.962648 2.675534 2.221727 3.379711 3.371438
6 7 8 9 10
6 N 0.000000
7 H 1.021129 0.000000
8 H 1.025918 1.647808 0.000000
9 H 1.021102 1.650203 1.647988 0.000000
10 O 2.748932 3.446547 2.340089 3.452781 0.000000
11 C 4.041743 4.712448 3.680187 4.718617 1.340989
12 O 4.975693 5.629948 4.423854 5.636875 2.241155
13 H 5.363388 5.852102 5.301682 6.102248 3.144684
14 H 5.361695 6.097042 5.298609 5.855642 3.143784
15 C 4.636613 5.264182 4.592998 5.268735 2.437552
16 O 4.049588 4.608171 4.320886 4.611224 2.730611
11 12 13 14 15
11 C 0.000000
12 O 1.220707 0.000000
13 H 2.134819 2.700888 0.000000
14 H 2.134607 2.701170 1.780319 0.000000
15 C 1.535505 2.419069 1.103398 1.103503 0.000000
16 O 2.503732 3.635414 2.077855 2.078085 1.424696
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476167 0.033202 -0.000124
2 7 0 -2.064538 -1.310865 0.000854
3 1 0 -1.548572 -2.199784 -0.005105
4 1 0 -2.669672 -1.298183 -0.821290
5 1 0 -2.658436 -1.303457 0.831260
6 7 0 -1.379265 1.924282 0.000099
7 1 0 -1.931771 2.152649 -0.827723
8 1 0 -0.566376 2.550141 0.004724
9 1 0 -1.940423 2.151174 0.822456
10 8 0 1.225132 1.044653 -0.000080
11 6 0 2.290082 0.229709 0.000180
12 8 0 3.432843 0.658922 0.000536
13 1 0 2.470456 -1.702702 -0.889036
14 1 0 2.468492 -1.701782 0.891282
15 6 0 1.977945 -1.273736 0.000294
16 8 0 0.593993 -1.612017 -0.001261
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000009 -0.000003 -0.000074 Ang= 0.01 deg.
NFock= 8 Conv=0.40D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 -0.000004535 -0.000004085 -0.000018441
2 7 0.000007226 -0.000012412 0.000064227
3 1 -0.000000936 0.000026232 -0.000000053
4 1 0.000050277 -0.000000132 -0.000011392
5 1 -0.000000059 0.000028563 -0.000010036
6 7 0.000015906 -0.000035364 -0.000030508
7 1 0.000022576 -0.000008625 0.000007274
8 1 0.000019058 0.000000368 0.000004657
9 1 -0.000000029 -0.000025778 0.000012758
10 8 0.000017141 0.000011914 0.000005634
11 6 -0.000070294 -0.000021618 -0.000025439
12 8 -0.000018779 -0.000010791 -0.000006613
13 1 -0.000008178 -0.000008207 -0.000028949
14 1 -0.000014443 0.000015395 -0.000011041
15 6 -0.000001458 -0.000019340 0.000034538
16 8 -0.000013473 0.000063880 0.000013384
-------------------------------------------------------------------
Berny optimization.
7 9 10 11 12
13
DE= 8.17D-08 DEPred=-1.69D-07 R=-4.84D-01
Trust test=-4.84D-01 RLast= 7.77D-03 DXMaxT set to 1.29D-01
ITU= -1 0 1 -1 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00122 0.00230 0.00231 0.00319 0.03416
Eigenvalues --- 0.03698 0.04146 0.04384 0.04455 0.05105
Eigenvalues --- 0.05917 0.06374 0.07394 0.11015 0.11706
Eigenvalues --- 0.12661 0.13222 0.14206 0.14751 0.15914
Eigenvalues --- 0.15972 0.15993 0.16015 0.16085 0.16465
Eigenvalues --- 0.19369 0.20613 0.22368 0.23777 0.26906
Eigenvalues --- 0.27512 0.32113 0.40139 0.42691 0.42736
Eigenvalues --- 0.44159 0.44176 0.44186 0.44191 0.47835
Eigenvalues --- 0.49884 0.93584
En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9
DidBck=F Rises=F RFO-DIIS coefs: 1.48438 -0.38857 -0.13708 0.00331
0.03797
R1 3.93201 -0.00001 -0.00001 -0.00004 -0.00005 3.93196
R2 3.96022 -0.00001 -0.00007 -0.00003 -0.00010 3.96011
R3 3.74025 0.00000 0.00012 -0.00006 0.00006 3.74031
R4 3.70887 -0.00002 -0.00004 -0.00003 -0.00007 3.70880
R5 1.94232 0.00000 0.00002 0.00001 0.00003 1.94234
R6 1.92925 0.00000 0.00001 0.00001 0.00003 1.92928
R7 1.92932 0.00000 -0.00001 0.00000 -0.00001 1.92931
R8 1.92965 0.00000 0.00000 0.00000 0.00001 1.92966
R9 1.93870 0.00000 0.00000 -0.00001 -0.00001 1.93870
R10 1.92960 0.00000 0.00001 0.00002 0.00003 1.92963
R11 2.53410 0.00003 0.00007 0.00002 0.00009 2.53419
R12 2.30680 0.00000 -0.00003 0.00001 -0.00002 2.30678
R13 2.90168 -0.00003 0.00007 -0.00007 -0.00001 2.90168
R14 2.08512 0.00003 -0.00008 0.00007 -0.00001 2.08511
R15 2.08532 -0.00001 -0.00010 -0.00002 -0.00012 2.08520
R16 2.69229 0.00003 -0.00005 0.00003 -0.00002 2.69227
A1 1.82754 -0.00001 -0.00025 -0.00014 -0.00039 1.82715
A2 1.44522 -0.00001 0.00007 0.00002 0.00009 1.44531
A3 1.47995 0.00001 0.00026 0.00014 0.00039 1.48034
A4 1.53047 0.00001 -0.00008 -0.00002 -0.00009 1.53038
A5 1.74716 0.00002 -0.00018 0.00005 -0.00013 1.74703
A6 2.03094 -0.00007 -0.00016 -0.00053 -0.00069 2.03025
A7 2.02612 0.00005 0.00038 0.00052 0.00090 2.02702
A8 1.87929 0.00000 -0.00013 -0.00006 -0.00019 1.87911
A9 1.87864 -0.00001 0.00007 0.00003 0.00011 1.87875
A10 1.88611 0.00001 -0.00002 -0.00001 -0.00003 1.88608
A11 2.02072 0.00002 0.00024 0.00022 0.00046 2.02118
A12 1.78139 0.00003 0.00006 0.00028 0.00034 1.78173
A13 2.02353 -0.00004 -0.00017 -0.00037 -0.00054 2.02298
A14 1.87124 -0.00002 -0.00001 -0.00002 -0.00003 1.87121
A15 1.88163 0.00001 -0.00003 -0.00002 -0.00005 1.88158
A16 1.87157 -0.00001 -0.00009 -0.00007 -0.00016 1.87141
A17 1.95203 -0.00001 0.00004 0.00000 0.00005 1.95208
A18 2.12912 -0.00001 0.00002 -0.00004 -0.00003 2.12909
A19 2.01928 0.00001 -0.00004 0.00003 -0.00002 2.01926
A20 2.13479 0.00000 0.00003 0.00002 0.00004 2.13484
A21 1.86487 -0.00002 -0.00011 -0.00007 -0.00018 1.86469
A22 1.86449 0.00000 0.00006 0.00006 0.00012 1.86462
A23 2.01523 0.00000 -0.00005 -0.00005 -0.00010 2.01513
A24 1.87711 0.00000 -0.00001 0.00003 0.00002 1.87713
A25 1.91814 0.00001 0.00004 0.00008 0.00013 1.91827
A26 1.91835 0.00000 0.00007 -0.00006 0.00001 1.91836
A27 1.90777 0.00000 0.00013 0.00004 0.00016 1.90793
A28 2.97569 0.00000 -0.00001 0.00001 0.00000 2.97569
A29 3.01042 0.00002 0.00018 0.00012 0.00030 3.01072
A30 3.14218 -0.00001 0.00022 -0.00044 -0.00022 3.14196
A31 3.14207 0.00000 -0.00008 -0.00015 -0.00023 3.14184
D1 3.13585 -0.00001 0.00102 0.00079 0.00181 3.13767
D2 1.11775 0.00001 0.00135 0.00106 0.00242 1.12017
D3 -1.13209 0.00001 0.00116 0.00109 0.00225 -1.12985
D4 -0.00533 -0.00001 0.00091 0.00070 0.00161 -0.00372
D5 -2.02343 0.00000 0.00124 0.00097 0.00221 -2.02122
D6 2.00991 0.00001 0.00105 0.00099 0.00204 2.01195
D7 -0.00612 -0.00001 0.00085 0.00123 0.00208 -0.00404
D8 -1.98641 0.00000 0.00116 0.00154 0.00270 -1.98370
D9 1.97127 0.00001 0.00094 0.00157 0.00250 1.97378
D10 -1.12106 0.00001 0.00052 0.00158 0.00209 -1.11897
D11 3.13649 0.00000 0.00038 0.00132 0.00170 3.13819
D12 1.10912 0.00000 0.00054 0.00140 0.00194 1.11106
D13 2.02106 0.00001 0.00076 0.00115 0.00191 2.02296
D14 -0.00458 0.00000 0.00062 0.00089 0.00151 -0.00306
D15 -2.03195 0.00000 0.00077 0.00097 0.00175 -2.03020
D16 1.99348 0.00001 0.00053 0.00056 0.00110 1.99457
D17 -0.00328 0.00000 0.00035 0.00024 0.00059 -0.00269
D18 -2.00198 -0.00001 0.00047 0.00032 0.00080 -2.00118
D19 3.14129 0.00000 -0.00010 0.00034 0.00024 3.14153
D20 -0.00078 0.00000 -0.00002 0.00049 0.00047 -0.00031
D21 -3.13969 0.00000 -0.00006 -0.00110 -0.00117 -3.14086
D22 0.00131 0.00000 -0.00028 -0.00067 -0.00095 0.00037
D23 -3.14132 0.00000 0.00033 -0.00033 0.00000 -3.14131
D24 0.00007 0.00000 0.00031 -0.00019 0.00012 0.00018
D25 2.14012 0.00000 -0.00063 -0.00035 -0.00098 2.13914
D26 -2.13798 0.00000 -0.00067 -0.00032 -0.00098 -2.13896
D27 0.00106 0.00000 -0.00057 -0.00037 -0.00094 0.00012
D28 -1.00168 0.00000 -0.00066 -0.00021 -0.00087 -1.00255
D29 1.00340 0.00000 -0.00069 -0.00018 -0.00087 1.00253
D30 -3.14074 0.00000 -0.00059 -0.00023 -0.00083 -3.14157
D31 -0.00160 0.00000 0.00051 0.00073 0.00124 -0.00036
D32 -2.11204 0.00001 0.00066 0.00079 0.00145 -2.11060
D33 2.10851 0.00000 0.00061 0.00073 0.00134 2.10985
RMS Force 0.000015 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.119002 0.212854 0.059455
2 7 0 -1.508259 1.495738 -0.129119
3 1 0 -2.244321 0.819251 -0.367952
4 1 0 -1.459758 2.180470 -0.884823
5 1 0 -1.798575 1.981873 0.720421
6 7 0 1.728371 1.463910 0.545599
7 1 0 1.994578 2.143533 -0.168515
8 1 0 2.501751 0.795356 0.631733
9 1 0 1.655804 1.958650 1.435905
10 8 0 1.453065 -1.245371 0.166400
11 6 0 0.905632 -2.442347 -0.090400
12 8 0 1.562859 -3.470884 -0.074194
13 1 0 -0.718271 -2.893631 -1.400410
14 1 0 -1.081593 -3.098615 0.330303
15 6 0 -0.597289 -2.433406 -0.404904
16 8 0 -1.219752 -1.152066 -0.383908
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080703 0.000000
3 H 2.477031 1.027843 0.000000
4 H 2.693632 1.020931 1.653969 0.000000
5 H 2.691358 1.020945 1.653764 1.652588 0.000000
6 N 2.095602 3.306362 4.127038 3.567034 3.569061
7 H 2.701347 3.562451 4.445420 3.528016 3.899276
8 H 2.518790 4.141209 4.850272 4.462290 4.461894
9 H 2.702624 3.560180 4.445571 3.891235 3.527774
10 O 1.979289 4.046041 4.268355 4.618008 4.614673
11 C 2.773326 4.619186 4.542824 5.253248 5.248227
12 O 3.958853 5.839702 5.743359 6.459964 6.454705
13 H 3.533055 4.637544 4.144911 5.153846 5.425451
14 H 3.532791 4.636937 4.145982 5.430311 5.145641
15 C 2.780539 4.042783 3.646074 4.718266 4.712127
16 O 1.962610 2.675634 2.221730 3.378507 3.372855
6 7 8 9 10
6 N 0.000000
7 H 1.021133 0.000000
8 H 1.025915 1.647787 0.000000
9 H 1.021116 1.650186 1.647900 0.000000
10 O 2.749508 3.448199 2.341121 3.452318 0.000000
11 C 4.042306 4.714042 3.681276 4.718171 1.341037
12 O 4.976318 5.631781 4.425004 5.636389 2.241171
13 H 5.362945 5.852361 5.301582 6.101274 3.144257
14 H 5.362731 6.098505 5.300398 5.855905 3.144180
15 C 4.636942 5.265171 4.593862 5.268317 2.437574
16 O 4.049536 4.608609 4.321292 4.610542 2.730475
11 12 13 14 15
11 C 0.000000
12 O 1.220697 0.000000
13 H 2.134676 2.701041 0.000000
14 H 2.134653 2.700987 1.780278 0.000000
15 C 1.535501 2.419084 1.103393 1.103441 0.000000
16 O 2.503643 3.635350 2.077934 2.078038 1.424688
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476138 0.033187 -0.000065
2 7 0 -2.064422 -1.310941 0.000534
3 1 0 -1.548284 -2.199788 -0.003473
4 1 0 -2.667692 -1.299292 -0.823013
5 1 0 -2.660231 -1.302806 0.829554
6 7 0 -1.380053 1.923818 -0.000048
7 1 0 -1.934133 2.151616 -0.826980
8 1 0 -0.567651 2.550313 0.003064
9 1 0 -1.939958 2.150650 0.823196
10 8 0 1.225138 1.044742 0.000013
11 6 0 2.290204 0.229872 0.000109
12 8 0 3.432902 0.659222 0.000461
13 1 0 2.469961 -1.701967 -0.890132
14 1 0 2.469538 -1.702074 0.890146
15 6 0 1.978189 -1.273594 -0.000114
16 8 0 0.594237 -1.611846 -0.000555
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000008 -0.000002 -0.000068 Ang= 0.01 deg.
NFock= 8 Conv=0.28D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.000008385 -0.000013648 -0.000011454
2 7 -0.000010890 -0.000017713 0.000026686
3 1 -0.000000141 0.000033563 0.000006779
4 1 0.000047226 0.000000737 -0.000002670
5 1 0.000007344 0.000021346 0.000000824
6 7 0.000040410 -0.000033873 -0.000013619
7 1 0.000015954 -0.000013300 0.000003410
8 1 0.000012941 -0.000006602 0.000001395
9 1 0.000001095 -0.000023764 0.000008106
10 8 0.000003668 -0.000001586 -0.000000601
11 6 -0.000062995 0.000021327 -0.000003571
12 8 -0.000013568 -0.000021713 -0.000010168
13 1 -0.000020988 -0.000009095 -0.000041242
14 1 -0.000028084 0.000002435 0.000010200
15 6 0.000037596 0.000011310 0.000022377
16 8 -0.000037953 0.000050577 0.000003550
-------------------------------------------------------------------
Berny optimization.
7 9 10 11 12
13 14
DE= 1.27D-07 DEPred=-1.13D-07 R=-1.12D+00
ITU= -1 -1 0 1 -1 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00089 0.00228 0.00231 0.00326 0.03384
Eigenvalues --- 0.03609 0.04081 0.04245 0.04456 0.04935
Eigenvalues --- 0.05871 0.06373 0.07405 0.10428 0.11635
Eigenvalues --- 0.12492 0.13208 0.13473 0.14742 0.15926
Eigenvalues --- 0.15974 0.15993 0.16043 0.16176 0.16449
Eigenvalues --- 0.19525 0.20824 0.22926 0.24082 0.26267
Eigenvalues --- 0.27013 0.31532 0.42288 0.42717 0.42761
Eigenvalues --- 0.44161 0.44176 0.44187 0.44238 0.47610
Eigenvalues --- 0.52645 0.93614
DidBck=F Rises=F RFO-DIIS coefs: 2.21400 -1.49387 0.12872 0.15142
-0.00026
R1 3.93196 0.00000 -0.00012 0.00007 -0.00005 3.93191
R2 3.96011 0.00000 -0.00008 0.00000 -0.00008 3.96004
R3 3.74031 -0.00002 0.00006 -0.00006 0.00001 3.74032
R4 3.70880 -0.00001 -0.00008 0.00001 -0.00006 3.70873
R5 1.94234 -0.00001 0.00001 -0.00002 -0.00001 1.94234
R6 1.92928 0.00000 0.00003 -0.00001 0.00002 1.92930
R7 1.92931 0.00000 -0.00001 0.00001 0.00000 1.92931
R8 1.92966 0.00000 0.00001 -0.00001 0.00000 1.92966
R9 1.93870 0.00000 -0.00002 -0.00001 -0.00002 1.93867
R10 1.92963 0.00000 0.00002 0.00000 0.00002 1.92965
R11 2.53419 -0.00001 0.00013 -0.00011 0.00001 2.53421
R12 2.30678 0.00001 -0.00001 0.00002 0.00001 2.30680
R13 2.90168 -0.00002 -0.00009 -0.00001 -0.00010 2.90158
R14 2.08511 0.00004 0.00006 0.00003 0.00009 2.08520
R15 2.08520 0.00002 -0.00010 0.00004 -0.00005 2.08515
R16 2.69227 0.00003 0.00006 0.00000 0.00006 2.69233
A1 1.82715 0.00002 -0.00022 0.00003 -0.00019 1.82696
A2 1.44531 -0.00002 -0.00001 0.00001 0.00000 1.44531
A3 1.48034 -0.00002 0.00020 -0.00006 0.00014 1.48048
A4 1.53038 0.00002 0.00002 0.00003 0.00005 1.53043
A5 1.74703 0.00003 0.00016 0.00007 0.00023 1.74726
A6 2.03025 -0.00005 -0.00089 -0.00022 -0.00111 2.02914
A7 2.02702 0.00003 0.00078 0.00016 0.00094 2.02796
A8 1.87911 0.00000 -0.00011 -0.00001 -0.00012 1.87899
A9 1.87875 -0.00001 0.00006 0.00001 0.00007 1.87882
A10 1.88608 0.00001 0.00001 0.00000 0.00001 1.88609
A11 2.02118 0.00000 0.00029 0.00010 0.00039 2.02156
A12 1.78173 0.00002 0.00049 0.00003 0.00052 1.78225
A13 2.02298 -0.00003 -0.00059 -0.00018 -0.00077 2.02221
A14 1.87121 -0.00001 -0.00003 0.00004 0.00001 1.87122
A15 1.88158 0.00001 -0.00002 0.00002 0.00000 1.88158
A16 1.87141 0.00000 -0.00011 0.00000 -0.00010 1.87131
A17 1.95208 -0.00002 -0.00009 0.00001 -0.00008 1.95200
A18 2.12909 -0.00001 -0.00006 0.00002 -0.00004 2.12905
A19 2.01926 0.00001 0.00008 -0.00001 0.00006 2.01932
A20 2.13484 0.00000 -0.00001 -0.00001 -0.00002 2.13481
A21 1.86469 -0.00001 -0.00019 0.00005 -0.00015 1.86455
A22 1.86462 0.00000 0.00009 0.00001 0.00009 1.86471
A23 2.01513 0.00001 -0.00005 0.00006 0.00001 2.01514
A24 1.87713 0.00000 0.00005 -0.00002 0.00003 1.87716
A25 1.91827 0.00000 0.00013 -0.00004 0.00009 1.91836
A26 1.91836 0.00000 -0.00003 -0.00005 -0.00008 1.91829
A27 1.90793 -0.00003 0.00004 -0.00009 -0.00005 1.90789
A28 2.97569 0.00000 0.00002 0.00004 0.00005 2.97574
A29 3.01072 0.00000 0.00022 -0.00003 0.00019 3.01091
A30 3.14196 0.00000 -0.00034 0.00006 -0.00028 3.14169
A31 3.14184 0.00000 -0.00024 -0.00002 -0.00025 3.14159
D1 3.13767 0.00000 0.00103 0.00096 0.00199 3.13965
D2 1.12017 0.00000 0.00144 0.00102 0.00246 1.12263
D3 -1.12985 0.00001 0.00154 0.00109 0.00263 -1.12722
D4 -0.00372 0.00000 0.00083 0.00093 0.00176 -0.00196
D5 -2.02122 0.00000 0.00124 0.00100 0.00224 -2.01898
D6 2.01195 0.00001 0.00134 0.00106 0.00240 2.01435
D7 -0.00404 0.00000 0.00131 0.00085 0.00215 -0.00189
D8 -1.98370 -0.00001 0.00171 0.00090 0.00261 -1.98110
D9 1.97378 0.00001 0.00182 0.00099 0.00281 1.97659
D10 -1.11897 0.00001 0.00202 0.00052 0.00254 -1.11643
D11 3.13819 0.00000 0.00160 0.00041 0.00201 3.14020
D12 1.11106 0.00000 0.00170 0.00047 0.00217 1.11323
D13 2.02296 0.00001 0.00171 0.00059 0.00230 2.02526
D14 -0.00306 0.00000 0.00130 0.00047 0.00177 -0.00129
D15 -2.03020 0.00000 0.00140 0.00053 0.00193 -2.02827
D16 1.99457 0.00001 0.00106 0.00048 0.00155 1.99612
D17 -0.00269 0.00000 0.00054 0.00036 0.00091 -0.00179
D18 -2.00118 0.00000 0.00062 0.00043 0.00105 -2.00013
D19 3.14153 0.00000 0.00021 -0.00009 0.00013 -3.14153
D20 -0.00031 0.00000 0.00045 -0.00007 0.00038 0.00007
D21 -3.14086 0.00000 -0.00112 -0.00005 -0.00116 3.14117
D22 0.00037 0.00000 -0.00078 -0.00011 -0.00089 -0.00052
D23 -3.14131 0.00000 -0.00016 0.00018 0.00002 -3.14129
D24 0.00018 0.00000 -0.00001 0.00022 0.00021 0.00039
D25 2.13914 0.00000 -0.00066 -0.00030 -0.00097 2.13818
D26 -2.13896 0.00000 -0.00066 -0.00030 -0.00096 -2.13992
D27 0.00012 0.00000 -0.00066 -0.00032 -0.00098 -0.00086
D28 -1.00255 0.00000 -0.00052 -0.00026 -0.00078 -1.00333
D29 1.00253 0.00000 -0.00051 -0.00026 -0.00077 1.00176
D30 -3.14157 0.00000 -0.00051 -0.00028 -0.00079 3.14082
D31 -0.00036 0.00000 0.00096 0.00025 0.00121 0.00085
D32 -2.11060 0.00000 0.00114 0.00018 0.00132 -2.10928
D33 2.10985 0.00000 0.00102 0.00026 0.00128 2.11113
RMS Force 0.000013 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.119010 0.212670 0.059766
2 7 0 -1.508066 1.495698 -0.129128
3 1 0 -2.244776 0.819194 -0.365888
4 1 0 -1.459441 2.178389 -0.886681
5 1 0 -1.797550 1.984303 0.719277
6 7 0 1.728251 1.463924 0.545649
7 1 0 1.993254 2.145062 -0.167470
8 1 0 2.502403 0.796074 0.630148
9 1 0 1.655819 1.957039 1.436881
10 8 0 1.453061 -1.245578 0.166627
11 6 0 0.905510 -2.442497 -0.090224
12 8 0 1.562687 -3.471077 -0.074062
13 1 0 -0.717909 -2.892852 -1.400954
14 1 0 -1.081730 -3.099361 0.329506
15 6 0 -0.597308 -2.433468 -0.404960
16 8 0 -1.219973 -1.152206 -0.382896
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080677 0.000000
3 H 2.477203 1.027840 0.000000
4 H 2.692827 1.020939 1.653900 0.000000
5 H 2.691996 1.020944 1.653805 1.652600 0.000000
6 N 2.095561 3.306067 4.126927 3.566989 3.568223
7 H 2.701586 3.561233 4.445019 3.526964 3.896455
8 H 2.519178 4.141235 4.850601 4.461812 4.461998
9 H 2.702045 3.560251 4.445144 3.892657 3.527245
10 O 1.979292 4.046027 4.268589 4.616890 4.615628
11 C 2.773264 4.619117 4.543008 5.251659 5.249609
12 O 3.958801 5.839641 5.743549 6.458333 6.456140
13 H 3.532478 4.636945 4.145114 5.150905 5.426568
14 H 3.533283 4.637529 4.146242 5.429219 5.148588
15 C 2.780491 4.042760 3.646297 4.716413 4.713936
16 O 1.962578 2.675592 2.221920 3.376982 3.374325
6 7 8 9 10
6 N 0.000000
7 H 1.021134 0.000000
8 H 1.025902 1.647785 0.000000
9 H 1.021128 1.650199 1.647835 0.000000
10 O 2.749689 3.449619 2.341861 3.451291 0.000000
11 C 4.042446 4.715385 3.682030 4.717089 1.341044
12 O 4.976514 5.633394 4.425783 5.635251 2.241159
13 H 5.362319 5.852561 5.301317 6.099945 3.143872
14 H 5.363421 6.099712 5.301963 5.855564 3.144552
15 C 4.636977 5.265962 4.594518 5.267400 2.437582
16 O 4.049489 4.609036 4.321821 4.609682 2.730531
11 12 13 14 15
11 C 0.000000
12 O 1.220704 0.000000
13 H 2.134555 2.701130 0.000000
14 H 2.134659 2.700737 1.780311 0.000000
15 C 1.535449 2.419030 1.103441 1.103413 0.000000
16 O 2.503635 3.635345 2.078066 2.077989 1.424721
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476097 0.033180 -0.000004
2 7 0 -2.064357 -1.310936 0.000188
3 1 0 -1.548420 -2.199902 -0.001707
4 1 0 -2.665490 -1.299997 -0.824940
5 1 0 -2.662305 -1.301854 0.827656
6 7 0 -1.380358 1.923601 -0.000155
7 1 0 -1.936268 2.150759 -0.826035
8 1 0 -0.568409 2.550666 0.001147
9 1 0 -1.938728 2.150374 0.824162
10 8 0 1.225127 1.044830 0.000024
11 6 0 2.290179 0.229929 0.000048
12 8 0 3.432877 0.659299 0.000380
13 1 0 2.469326 -1.701379 -0.891177
14 1 0 2.470311 -1.702388 0.889133
15 6 0 1.978230 -1.273498 -0.000489
16 8 0 0.594263 -1.611825 0.000157
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000009 -0.000002 -0.000025 Ang= 0.00 deg.
NFock= 8 Conv=0.27D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.000012010 -0.000010001 0.000000025
2 7 -0.000007591 -0.000000140 0.000004898
3 1 0.000007457 0.000025896 0.000005764
4 1 0.000027183 0.000007300 0.000003792
5 1 0.000018404 0.000015216 0.000005550
6 7 0.000038639 -0.000011806 -0.000000180
7 1 0.000015347 -0.000014990 0.000004226
8 1 0.000004160 -0.000023518 -0.000001905
9 1 0.000012016 -0.000018413 0.000002003
10 8 -0.000012221 -0.000006797 -0.000002079
11 6 -0.000025383 0.000020148 0.000004255
12 8 -0.000018348 -0.000022184 -0.000010461
13 1 -0.000027244 0.000002442 -0.000021274
14 1 -0.000031730 -0.000004135 0.000013638
15 6 0.000017116 0.000020063 -0.000002579
16 8 -0.000029817 0.000020917 -0.000005673
-------------------------------------------------------------------
Berny optimization.
7 9 10 11 12
13 14 15
DE= 1.60D-10 DEPred=-7.37D-08 R=-2.17D-03
Trust test=-2.17D-03 RLast= 9.86D-03 DXMaxT set to 5.00D-02
ITU= -1 -1 -1 0 1 -1 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00074 0.00227 0.00232 0.00330 0.03331
Eigenvalues --- 0.03585 0.03876 0.04290 0.04452 0.04994
Eigenvalues --- 0.05873 0.06388 0.07412 0.10311 0.11634
Eigenvalues --- 0.12362 0.13012 0.13247 0.14761 0.15926
Eigenvalues --- 0.15976 0.15992 0.16041 0.16297 0.16535
Eigenvalues --- 0.19638 0.21077 0.22652 0.24013 0.24868
Eigenvalues --- 0.27065 0.31175 0.41402 0.42690 0.42767
Eigenvalues --- 0.44175 0.44177 0.44187 0.44221 0.47571
Eigenvalues --- 0.51177 0.94212
-0.05950
R1 3.93191 0.00000 0.00002 -0.00001 0.00001 3.93192
R2 3.96004 0.00001 -0.00001 0.00004 0.00003 3.96006
R3 3.74032 -0.00002 -0.00005 0.00000 -0.00006 3.74026
R4 3.70873 0.00000 -0.00002 0.00004 0.00002 3.70876
R5 1.94234 -0.00001 -0.00002 0.00000 -0.00002 1.94232
R6 1.92930 0.00000 0.00000 0.00000 0.00000 1.92929
R7 1.92931 0.00000 0.00001 -0.00001 0.00000 1.92930
R8 1.92966 0.00000 0.00000 -0.00001 -0.00001 1.92965
R9 1.93867 0.00000 -0.00001 0.00000 -0.00001 1.93866
R10 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965
R11 2.53421 -0.00001 -0.00006 0.00003 -0.00003 2.53417
R12 2.30680 0.00001 0.00002 0.00000 0.00002 2.30682
R13 2.90158 0.00000 -0.00005 0.00002 -0.00003 2.90155
R14 2.08520 0.00002 0.00006 0.00000 0.00006 2.08526
R15 2.08515 0.00002 0.00003 0.00002 0.00004 2.08519
R16 2.69233 0.00001 0.00005 0.00001 0.00005 2.69238
A1 1.82696 0.00002 0.00002 0.00006 0.00008 1.82704
A2 1.44531 -0.00001 -0.00002 0.00000 -0.00003 1.44528
A3 1.48048 -0.00002 -0.00006 -0.00006 -0.00012 1.48037
A4 1.53043 0.00001 0.00006 0.00000 0.00006 1.53049
A5 1.74726 0.00001 0.00015 0.00000 0.00015 1.74741
A6 2.02914 -0.00002 -0.00038 -0.00008 -0.00045 2.02868
A7 2.02796 0.00000 0.00023 0.00005 0.00028 2.02824
A8 1.87899 0.00000 -0.00001 -0.00002 -0.00003 1.87896
A9 1.87882 0.00000 0.00001 0.00004 0.00005 1.87887
A10 1.88609 0.00001 0.00001 0.00001 0.00002 1.88611
A11 2.02156 0.00000 0.00009 0.00006 0.00014 2.02171
A12 1.78225 -0.00001 0.00014 -0.00009 0.00006 1.78230
A13 2.02221 -0.00001 -0.00025 -0.00002 -0.00028 2.02194
A14 1.87122 0.00000 0.00003 0.00003 0.00006 1.87127
A15 1.88158 0.00000 0.00002 0.00001 0.00003 1.88162
A16 1.87131 0.00001 0.00000 0.00001 0.00001 1.87131
A17 1.95200 -0.00001 -0.00004 0.00000 -0.00004 1.95196
A18 2.12905 0.00000 -0.00001 0.00001 0.00000 2.12905
A19 2.01932 0.00001 0.00002 0.00001 0.00003 2.01935
A20 2.13481 0.00000 -0.00002 -0.00001 -0.00003 2.13478
A21 1.86455 0.00000 -0.00001 0.00001 0.00000 1.86455
A22 1.86471 0.00000 0.00000 0.00002 0.00002 1.86473
A23 2.01514 0.00001 0.00005 -0.00001 0.00004 2.01518
A24 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716
A25 1.91836 -0.00001 0.00000 -0.00003 -0.00002 1.91834
A26 1.91829 0.00000 -0.00005 0.00001 -0.00004 1.91825
A27 1.90789 -0.00002 -0.00009 0.00000 -0.00009 1.90779
A28 2.97574 0.00000 0.00003 0.00000 0.00003 2.97578
A29 3.01091 -0.00001 0.00000 -0.00006 -0.00006 3.01086
A30 3.14169 0.00000 -0.00008 -0.00001 -0.00009 3.14160
A31 3.14159 0.00000 -0.00005 0.00000 -0.00005 3.14153
D1 3.13965 0.00000 0.00070 0.00026 0.00096 3.14062
D2 1.12263 0.00000 0.00077 0.00032 0.00110 1.12373
D3 -1.12722 0.00000 0.00091 0.00034 0.00124 -1.12598
D4 -0.00196 0.00000 0.00065 0.00027 0.00092 -0.00104
D5 -2.01898 0.00000 0.00073 0.00033 0.00106 -2.01792
D6 2.01435 0.00000 0.00086 0.00034 0.00120 2.01555
D7 -0.00189 0.00000 0.00074 0.00041 0.00115 -0.00074
D8 -1.98110 0.00000 0.00080 0.00047 0.00127 -1.97983
D9 1.97659 0.00000 0.00096 0.00049 0.00145 1.97804
D10 -1.11643 0.00000 0.00078 0.00021 0.00100 -1.11543
D11 3.14020 0.00000 0.00062 0.00021 0.00082 3.14102
D12 1.11323 0.00000 0.00065 0.00026 0.00091 1.11414
D13 2.02526 0.00000 0.00072 0.00020 0.00092 2.02618
D14 -0.00129 0.00000 0.00055 0.00019 0.00074 -0.00055
D15 -2.02827 0.00000 0.00058 0.00025 0.00083 -2.02744
D16 1.99612 0.00000 0.00052 0.00014 0.00067 1.99678
D17 -0.00179 0.00000 0.00034 0.00015 0.00049 -0.00130
D18 -2.00013 0.00000 0.00037 0.00023 0.00060 -1.99953
D19 -3.14153 0.00000 0.00003 0.00015 0.00018 -3.14135
D20 0.00007 0.00000 0.00008 0.00015 0.00023 0.00030
D21 3.14117 0.00000 -0.00029 -0.00005 -0.00034 3.14082
D22 -0.00052 0.00000 -0.00022 -0.00004 -0.00026 -0.00078
D23 -3.14129 0.00000 0.00001 -0.00020 -0.00019 -3.14148
D24 0.00039 0.00000 0.00007 -0.00022 -0.00015 0.00024
D25 2.13818 0.00000 -0.00023 0.00016 -0.00007 2.13811
D26 -2.13992 0.00000 -0.00023 0.00017 -0.00006 -2.13998
D27 -0.00086 0.00000 -0.00026 0.00019 -0.00007 -0.00092
D28 -1.00333 0.00000 -0.00017 0.00015 -0.00002 -1.00335
D29 1.00176 0.00000 -0.00017 0.00016 -0.00001 1.00175
D30 3.14082 0.00000 -0.00020 0.00018 -0.00002 3.14080
D31 0.00085 0.00000 0.00030 -0.00006 0.00024 0.00109
D32 -2.10928 0.00000 0.00028 -0.00005 0.00023 -2.10905
D33 2.11113 0.00000 0.00030 -0.00004 0.00027 2.11140
RMS Force 0.000007 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118935 0.212659 0.059886
2 7 0 -1.508126 1.495683 -0.129217
3 1 0 -2.245127 0.819171 -0.365008
4 1 0 -1.459489 2.177478 -0.887574
5 1 0 -1.797155 1.985360 0.718724
6 7 0 1.728278 1.463818 0.545740
7 1 0 1.992896 2.145528 -0.166968
8 1 0 2.502568 0.796046 0.629535
9 1 0 1.655981 1.956248 1.437360
10 8 0 1.453026 -1.245506 0.166817
11 6 0 0.905537 -2.442397 -0.090206
12 8 0 1.562774 -3.470955 -0.074238
13 1 0 -0.717825 -2.892634 -1.401066
14 1 0 -1.081665 -3.099524 0.329390
15 6 0 -0.597265 -2.433434 -0.404947
16 8 0 -1.220100 -1.152228 -0.382638
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080682 0.000000
3 H 2.477333 1.027830 0.000000
4 H 2.692511 1.020938 1.653874 0.000000
5 H 2.692199 1.020944 1.653829 1.652611 0.000000
6 N 2.095576 3.306190 4.127102 3.567290 3.567997
7 H 2.701699 3.561023 4.445141 3.526933 3.895458
8 H 2.519236 4.141360 4.850799 4.461823 4.462066
9 H 2.701860 3.560598 4.445235 3.893637 3.527241
10 O 1.979263 4.046008 4.268731 4.616417 4.615926
11 C 2.773192 4.619066 4.543130 5.250942 5.250138
12 O 3.958746 5.839601 5.743678 6.457583 6.456724
13 H 3.532335 4.636755 4.145306 5.149735 5.427088
14 H 3.533359 4.637684 4.146324 5.428674 5.149714
15 C 2.780435 4.042728 3.646434 4.715598 4.714670
16 O 1.962590 2.675559 2.222028 3.376272 3.374974
6 7 8 9 10
6 N 0.000000
7 H 1.021129 0.000000
8 H 1.025897 1.647812 0.000000
9 H 1.021127 1.650214 1.647834 0.000000
10 O 2.749506 3.449925 2.341705 3.450609 0.000000
11 C 4.042258 4.715645 3.681855 4.716429 1.341027
12 O 4.976318 5.633692 4.425585 5.634549 2.241155
13 H 5.362102 5.852699 5.301003 6.099448 3.143864
14 H 5.363457 6.099989 5.302102 5.855180 3.144594
15 C 4.636865 5.266162 4.594416 5.266927 2.437577
16 O 4.049508 4.609236 4.321866 4.609432 2.730605
11 12 13 14 15
11 C 0.000000
12 O 1.220715 0.000000
13 H 2.134565 2.701121 0.000000
14 H 2.134678 2.700729 1.780354 0.000000
15 C 1.535433 2.419005 1.103473 1.103436 0.000000
16 O 2.503674 3.635380 2.078097 2.078005 1.424748
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476092 0.033181 0.000026
2 7 0 -2.064397 -1.310889 -0.000020
3 1 0 -1.548628 -2.199943 -0.000890
4 1 0 -2.664575 -1.300271 -0.825845
5 1 0 -2.663280 -1.301228 0.826765
6 7 0 -1.380141 1.923718 -0.000206
7 1 0 -1.936687 2.150734 -0.825692
8 1 0 -0.568158 2.550734 0.000392
9 1 0 -1.937855 2.150610 0.824522
10 8 0 1.225106 1.044817 0.000142
11 6 0 2.290115 0.229888 0.000020
12 8 0 3.432840 0.659220 0.000176
13 1 0 2.469097 -1.701387 -0.891335
14 1 0 2.470401 -1.702475 0.889019
15 6 0 1.978159 -1.273521 -0.000514
16 8 0 0.594176 -1.611898 0.000377
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000008 0.000001 0.000019 Ang= 0.00 deg.
NFock= 7 Conv=0.45D-08 -V/T= 2.1796
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.000002915 -0.000002353 0.000001338
2 7 0.000005145 0.000009481 0.000005707
3 1 0.000008733 0.000018742 0.000003882
4 1 0.000019127 0.000011708 0.000004492
5 1 0.000019292 0.000013805 0.000004399
6 7 0.000023395 -0.000006340 0.000002192
7 1 0.000017740 -0.000014377 0.000004623
8 1 0.000003795 -0.000027013 -0.000002391
9 1 0.000017921 -0.000015008 0.000001088
10 8 -0.000007917 -0.000008911 -0.000002416
11 6 -0.000014152 -0.000003945 -0.000000587
12 8 -0.000025073 -0.000011967 -0.000007616
13 1 -0.000023550 0.000008287 -0.000003208
14 1 -0.000023512 0.000004287 0.000002560
15 6 -0.000011424 0.000011776 -0.000011106
16 8 -0.000012435 0.000011830 -0.000002958
-------------------------------------------------------------------
Berny optimization.
7 9 10 11 12
13 14 15 16
DE= -1.05D-07 DEPred=-1.38D-08 R= 7.64D+00
ITU= 0 -1 -1 -1 0 1 -1 0 -1 1 0 -1 1 1 1 0
Eigenvalues --- 0.00063 0.00222 0.00231 0.00328 0.03414
Eigenvalues --- 0.03596 0.03898 0.04377 0.04440 0.04920
Eigenvalues --- 0.05854 0.06384 0.07415 0.10044 0.11522
Eigenvalues --- 0.11799 0.12920 0.13315 0.14925 0.15431
Eigenvalues --- 0.15933 0.15981 0.15994 0.16172 0.16484
Eigenvalues --- 0.19467 0.20041 0.21220 0.23739 0.25677
Eigenvalues --- 0.27079 0.31075 0.40068 0.42699 0.42733
Eigenvalues --- 0.44160 0.44177 0.44185 0.44207 0.47784
Eigenvalues --- 0.48734 0.94418
-0.03749
R1 3.93192 0.00000 0.00002 -0.00001 0.00001 3.93193
R2 3.96006 0.00000 0.00003 0.00001 0.00004 3.96010
R3 3.74026 0.00000 -0.00003 0.00001 -0.00002 3.74024
R4 3.70876 0.00000 0.00003 -0.00002 0.00001 3.70877
R5 1.94232 0.00000 -0.00001 0.00000 -0.00001 1.94231
R6 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929
R7 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930
R8 1.92965 0.00000 -0.00001 0.00000 -0.00001 1.92965
R9 1.93866 0.00000 0.00000 0.00000 0.00000 1.93867
R10 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965
R11 2.53417 0.00000 -0.00002 0.00001 -0.00001 2.53416
R12 2.30682 0.00000 0.00001 -0.00001 0.00001 2.30682
R13 2.90155 0.00000 0.00000 0.00000 0.00000 2.90155
R14 2.08526 0.00000 0.00002 -0.00001 0.00001 2.08527
R15 2.08519 0.00001 0.00004 0.00000 0.00003 2.08522
R16 2.69238 0.00000 0.00002 0.00001 0.00002 2.69241
A1 1.82704 0.00001 0.00008 0.00004 0.00012 1.82716
A2 1.44528 -0.00001 -0.00001 -0.00002 -0.00003 1.44526
A3 1.48037 -0.00001 -0.00009 -0.00003 -0.00012 1.48024
A4 1.53049 0.00000 0.00002 0.00000 0.00003 1.53052
A5 1.74741 0.00000 0.00005 -0.00001 0.00004 1.74746
A6 2.02868 0.00000 -0.00014 -0.00004 -0.00018 2.02850
A7 2.02824 0.00000 0.00007 0.00004 0.00011 2.02835
A8 1.87896 0.00000 -0.00001 0.00000 -0.00001 1.87894
A9 1.87887 0.00000 0.00003 0.00001 0.00004 1.87892
A10 1.88611 0.00000 0.00001 0.00000 0.00001 1.88612
A11 2.02171 0.00000 0.00006 0.00004 0.00010 2.02181
A12 1.78230 -0.00001 -0.00005 -0.00008 -0.00013 1.78218
A13 2.02194 0.00000 -0.00008 0.00001 -0.00007 2.02186
A14 1.87127 0.00000 0.00004 0.00001 0.00005 1.87132
A15 1.88162 0.00000 0.00002 0.00000 0.00002 1.88164
A16 1.87131 0.00001 0.00002 0.00001 0.00002 1.87134
A17 1.95196 0.00000 -0.00001 0.00000 -0.00001 1.95195
A18 2.12905 0.00000 0.00001 0.00000 0.00001 2.12906
A19 2.01935 0.00000 0.00001 0.00000 0.00000 2.01935
A20 2.13478 0.00000 -0.00002 0.00001 -0.00001 2.13477
A21 1.86455 0.00000 0.00003 0.00000 0.00003 1.86458
A22 1.86473 0.00000 0.00001 -0.00004 -0.00003 1.86470
A23 2.01518 0.00000 0.00002 0.00000 0.00003 2.01521
A24 1.87716 0.00000 -0.00001 0.00001 0.00000 1.87715
A25 1.91834 0.00000 -0.00003 0.00003 0.00000 1.91834
A26 1.91825 0.00000 -0.00001 -0.00001 -0.00002 1.91823
A27 1.90779 -0.00001 -0.00005 0.00000 -0.00005 1.90775
A28 2.97578 0.00000 0.00001 -0.00001 0.00000 2.97578
A29 3.01086 -0.00001 -0.00007 -0.00003 -0.00009 3.01077
A30 3.14160 0.00000 0.00000 -0.00001 -0.00002 3.14158
A31 3.14153 0.00000 0.00000 -0.00001 0.00000 3.14153
D1 3.14062 0.00000 0.00044 0.00021 0.00065 3.14126
D2 1.12373 0.00000 0.00048 0.00024 0.00072 1.12445
D3 -1.12598 0.00000 0.00054 0.00023 0.00077 -1.12520
D4 -0.00104 0.00000 0.00044 0.00020 0.00065 -0.00039
D5 -2.01792 0.00000 0.00048 0.00023 0.00071 -2.01721
D6 2.01555 0.00000 0.00054 0.00023 0.00077 2.01633
D7 -0.00074 0.00000 0.00053 0.00007 0.00060 -0.00014
D8 -1.97983 0.00000 0.00057 0.00010 0.00067 -1.97916
D9 1.97804 0.00000 0.00064 0.00009 0.00074 1.97878
D10 -1.11543 0.00000 0.00032 0.00005 0.00037 -1.11506
D11 3.14102 0.00000 0.00028 0.00007 0.00035 3.14137
D12 1.11414 0.00000 0.00033 0.00010 0.00044 1.11457
D13 2.02618 0.00000 0.00032 0.00004 0.00035 2.02653
D14 -0.00055 0.00000 0.00027 0.00005 0.00033 -0.00022
D15 -2.02744 0.00000 0.00033 0.00009 0.00042 -2.02702
D16 1.99678 0.00000 0.00025 0.00019 0.00044 1.99723
D17 -0.00130 0.00000 0.00022 0.00021 0.00044 -0.00086
D18 -1.99953 0.00000 0.00029 0.00026 0.00055 -1.99898
D19 -3.14135 0.00000 0.00010 -0.00015 -0.00005 -3.14140
D20 0.00030 0.00000 0.00010 -0.00014 -0.00004 0.00025
D21 3.14082 0.00000 -0.00005 0.00015 0.00009 3.14092
D22 -0.00078 0.00000 -0.00005 0.00016 0.00011 -0.00066
D23 -3.14148 0.00000 -0.00012 0.00010 -0.00002 -3.14151
D24 0.00024 0.00000 -0.00012 0.00008 -0.00004 0.00021
D25 2.13811 0.00000 0.00007 0.00010 0.00017 2.13828
D26 -2.13998 0.00000 0.00008 0.00009 0.00017 -2.13981
D27 -0.00092 0.00000 0.00008 0.00005 0.00014 -0.00079
D28 -1.00335 0.00000 0.00007 0.00009 0.00016 -1.00319
D29 1.00175 0.00000 0.00008 0.00008 0.00016 1.00190
D30 3.14080 0.00000 0.00008 0.00004 0.00012 3.14093
D31 0.00109 0.00000 0.00000 -0.00016 -0.00016 0.00093
D32 -2.10905 0.00000 -0.00002 -0.00019 -0.00021 -2.10926
D33 2.11140 0.00000 0.00001 -0.00021 -0.00020 2.11120
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.001019 0.001800 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 2.0807 -DE/DX = 0.0 !
! R2 R(1,6) 2.0956 -DE/DX = 0.0 !
! R3 R(1,10) 1.9793 -DE/DX = 0.0 !
! R4 R(1,16) 1.9626 -DE/DX = 0.0 !
! R5 R(2,3) 1.0278 -DE/DX = 0.0 !
! R6 R(2,4) 1.0209 -DE/DX = 0.0 !
! R7 R(2,5) 1.0209 -DE/DX = 0.0 !
! R8 R(6,7) 1.0211 -DE/DX = 0.0 !
! R9 R(6,8) 1.0259 -DE/DX = 0.0 !
! R10 R(6,9) 1.0211 -DE/DX = 0.0 !
! R11 R(10,11) 1.341 -DE/DX = 0.0 !
! R12 R(11,12) 1.2207 -DE/DX = 0.0 !
! R13 R(11,15) 1.5354 -DE/DX = 0.0 !
! R14 R(13,15) 1.1035 -DE/DX = 0.0 !
! R15 R(14,15) 1.1034 -DE/DX = 0.0 !
! R16 R(15,16) 1.4247 -DE/DX = 0.0 !
! A1 A(2,1,6) 104.6819 -DE/DX = 0.0 !
! A2 A(2,1,16) 82.8086 -DE/DX = 0.0 !
! A3 A(6,1,10) 84.8187 -DE/DX = 0.0 !
! A4 A(10,1,16) 87.6908 -DE/DX = 0.0 !
! A5 A(1,2,3) 100.1195 -DE/DX = 0.0 !
! A6 A(1,2,4) 116.235 -DE/DX = 0.0 !
! A7 A(1,2,5) 116.2094 -DE/DX = 0.0 !
! A8 A(3,2,4) 107.6563 -DE/DX = 0.0 !
! A9 A(3,2,5) 107.6516 -DE/DX = 0.0 !
! A10 A(4,2,5) 108.0662 -DE/DX = 0.0 !
! A11 A(1,6,7) 115.8353 -DE/DX = 0.0 !
! A12 A(1,6,8) 102.1184 -DE/DX = 0.0 !
! A13 A(1,6,9) 115.8484 -DE/DX = 0.0 !
! A14 A(7,6,8) 107.2161 -DE/DX = 0.0 !
! A15 A(7,6,9) 107.8087 -DE/DX = 0.0 !
! A16 A(8,6,9) 107.2184 -DE/DX = 0.0 !
! A17 A(1,10,11) 111.839 -DE/DX = 0.0 !
! A18 A(10,11,12) 121.9856 -DE/DX = 0.0 !
! A19 A(10,11,15) 115.7002 -DE/DX = 0.0 !
! A20 A(12,11,15) 122.3142 -DE/DX = 0.0 !
! A21 A(11,15,13) 106.8308 -DE/DX = 0.0 !
! A22 A(11,15,14) 106.8413 -DE/DX = 0.0 !
! A23 A(11,15,16) 115.4615 -DE/DX = 0.0 !
! A24 A(13,15,14) 107.5531 -DE/DX = 0.0 !
! A25 A(13,15,16) 109.9127 -DE/DX = 0.0 !
! A26 A(14,15,16) 109.9076 -DE/DX = 0.0 !
! A27 A(1,16,15) 109.3085 -DE/DX = 0.0 !
! A28 L(2,1,10,16,-1) 170.4994 -DE/DX = 0.0 !
! A29 L(6,1,16,10,-1) 172.5095 -DE/DX = 0.0 !
! A30 L(2,1,10,16,-2) 180.0004 -DE/DX = 0.0 !
! A31 L(6,1,16,10,-2) 179.9966 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 179.944 -DE/DX = 0.0 !
! D2 D(6,1,2,4) 64.3851 -DE/DX = 0.0 !
! D3 D(6,1,2,5) -64.5138 -DE/DX = 0.0 !
! D4 D(16,1,2,3) -0.0595 -DE/DX = 0.0 !
! D5 D(16,1,2,4) -115.6185 -DE/DX = 0.0 !
! D6 D(16,1,2,5) 115.4827 -DE/DX = 0.0 !
! D7 D(3,2,10,11) -0.0424 -DE/DX = 0.0 !
! D8 D(4,2,10,11) -113.4357 -DE/DX = 0.0 !
! D9 D(5,2,10,11) 113.3333 -DE/DX = 0.0 !
! D10 D(2,1,6,7) -63.9095 -DE/DX = 0.0 !
! D11 D(2,1,6,8) 179.9674 -DE/DX = 0.0 !
! D12 D(2,1,6,9) 63.8354 -DE/DX = 0.0 !
! D13 D(10,1,6,7) 116.0915 -DE/DX = 0.0 !
! D14 D(10,1,6,8) -0.0316 -DE/DX = 0.0 !
! D15 D(10,1,6,9) -116.1637 -DE/DX = 0.0 !
! D16 D(7,6,16,15) 114.4073 -DE/DX = 0.0 !
! D17 D(8,6,16,15) -0.0745 -DE/DX = 0.0 !
! D18 D(9,6,16,15) -114.5646 -DE/DX = 0.0 !
! D19 D(6,1,10,11) -179.9863 -DE/DX = 0.0 !
! D20 D(16,1,10,11) 0.0171 -DE/DX = 0.0 !
! D21 D(2,1,16,15) 179.9559 -DE/DX = 0.0 !
! D22 D(10,1,16,15) -0.0445 -DE/DX = 0.0 !
! D23 D(1,10,11,12) -179.9938 -DE/DX = 0.0 !
! D24 D(1,10,11,15) 0.0139 -DE/DX = 0.0 !
! D25 D(10,11,15,13) 122.5047 -DE/DX = 0.0 !
! D26 D(10,11,15,14) -122.6118 -DE/DX = 0.0 !
! D27 D(10,11,15,16) -0.0529 -DE/DX = 0.0 !
! D28 D(12,11,15,13) -57.4877 -DE/DX = 0.0 !
! D29 D(12,11,15,14) 57.3959 -DE/DX = 0.0 !
! D30 D(12,11,15,16) 179.9548 -DE/DX = 0.0 !
! D31 D(11,15,16,1) 0.0625 -DE/DX = 0.0 !
! D32 D(13,15,16,1) -120.8395 -DE/DX = 0.0 !
! D33 D(14,15,16,1) 120.9742 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118935 0.212659 0.059886
2 7 0 -1.508126 1.495683 -0.129217
3 1 0 -2.245127 0.819171 -0.365008
4 1 0 -1.459489 2.177478 -0.887574
5 1 0 -1.797155 1.985360 0.718724
6 7 0 1.728278 1.463818 0.545740
7 1 0 1.992896 2.145528 -0.166968
8 1 0 2.502568 0.796046 0.629535
9 1 0 1.655981 1.956248 1.437360
10 8 0 1.453026 -1.245506 0.166817
11 6 0 0.905537 -2.442397 -0.090206
12 8 0 1.562774 -3.470955 -0.074238
13 1 0 -0.717825 -2.892634 -1.401066
14 1 0 -1.081665 -3.099524 0.329390
15 6 0 -0.597265 -2.433434 -0.404947
16 8 0 -1.220100 -1.152228 -0.382638
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080682 0.000000
3 H 2.477333 1.027830 0.000000
4 H 2.692511 1.020938 1.653874 0.000000
5 H 2.692199 1.020944 1.653829 1.652611 0.000000
6 N 2.095576 3.306190 4.127102 3.567290 3.567997
7 H 2.701699 3.561023 4.445141 3.526933 3.895458
8 H 2.519236 4.141360 4.850799 4.461823 4.462066
9 H 2.701860 3.560598 4.445235 3.893637 3.527241
10 O 1.979263 4.046008 4.268731 4.616417 4.615926
11 C 2.773192 4.619066 4.543130 5.250942 5.250138
12 O 3.958746 5.839601 5.743678 6.457583 6.456724
13 H 3.532335 4.636755 4.145306 5.149735 5.427088
14 H 3.533359 4.637684 4.146324 5.428674 5.149714
15 C 2.780435 4.042728 3.646434 4.715598 4.714670
16 O 1.962590 2.675559 2.222028 3.376272 3.374974
6 7 8 9 10
6 N 0.000000
7 H 1.021129 0.000000
8 H 1.025897 1.647812 0.000000
9 H 1.021127 1.650214 1.647834 0.000000
10 O 2.749506 3.449925 2.341705 3.450609 0.000000
11 C 4.042258 4.715645 3.681855 4.716429 1.341027
12 O 4.976318 5.633692 4.425585 5.634549 2.241155
13 H 5.362102 5.852699 5.301003 6.099448 3.143864
14 H 5.363457 6.099989 5.302102 5.855180 3.144594
15 C 4.636865 5.266162 4.594416 5.266927 2.437577
16 O 4.049508 4.609236 4.321866 4.609432 2.730605
11 12 13 14 15
11 C 0.000000
12 O 1.220715 0.000000
13 H 2.134565 2.701121 0.000000
14 H 2.134678 2.700729 1.780354 0.000000
15 C 1.535433 2.419005 1.103473 1.103436 0.000000
16 O 2.503674 3.635380 2.078097 2.078005 1.424748
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476092 0.033181 0.000026
2 7 0 -2.064397 -1.310889 -0.000020
3 1 0 -1.548628 -2.199943 -0.000890
4 1 0 -2.664575 -1.300271 -0.825845
5 1 0 -2.663280 -1.301228 0.826765
6 7 0 -1.380141 1.923718 -0.000206
7 1 0 -1.936687 2.150734 -0.825692
8 1 0 -0.568158 2.550734 0.000392
9 1 0 -1.937855 2.150610 0.824522
10 8 0 1.225106 1.044817 0.000142
11 6 0 2.290115 0.229888 0.000020
12 8 0 3.432840 0.659220 0.000176
13 1 0 2.469097 -1.701387 -0.891335
14 1 0 2.470401 -1.702475 0.889019
15 6 0 1.978159 -1.273521 -0.000514
16 8 0 0.594176 -1.611898 0.000377
---------------------------------------------------------------------
**********************************************************************
**********************************************************************
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) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A)
1 2 3 4 5 6
1 Pt 17.455762 -0.131489 -0.068213 -0.041685 -0.041748 -0.144945
2 N -0.131489 6.435094 0.342124 0.430301 0.430787 -0.067873
3 H -0.068213 0.342124 0.614518 -0.058860 -0.058593 -0.012052
4 H -0.041685 0.430301 -0.058860 0.723006 -0.120870 -0.011794
5 H -0.041748 0.430787 -0.058593 -0.120870 0.722431 -0.011851
6 N -0.144945 -0.067873 -0.012052 -0.011794 -0.011851 6.454810
7 H -0.040754 -0.006459 -0.000452 -0.002330 -0.003897 0.429484
8 H -0.068277 -0.010449 0.003302 0.000842 0.000845 0.358274
9 H -0.040789 -0.006431 -0.000457 -0.003873 -0.002332 0.429285
10 O -0.147674 0.003979 -0.005407 -0.001223 -0.001226 -0.021632
11 C -0.007777 0.016567 -0.011854 0.002596 0.002588 -0.010053
12 O 0.042989 0.000354 0.000241 0.000223 0.000224 -0.002385
13 H -0.016606 -0.002830 -0.000651 -0.000141 -0.000360 0.000639
14 H -0.016630 -0.002925 -0.000694 -0.000366 -0.000140 0.000660
15 C -0.116279 -0.029453 0.004114 -0.004308 -0.004333 0.000180
16 O -0.153970 -0.013262 0.056112 -0.009715 -0.009953 0.012728
7 8 9 10 11 12
1 Pt -0.040754 -0.068277 -0.040789 -0.147674 -0.007777 0.042989
2 N -0.006459 -0.010449 -0.006431 0.003979 0.016567 0.000354
3 H -0.000452 0.003302 -0.000457 -0.005407 -0.011854 0.000241
4 H -0.002330 0.000842 -0.003873 -0.001223 0.002596 0.000223
5 H -0.003897 0.000845 -0.002332 -0.001226 0.002588 0.000224
6 N 0.429484 0.358274 0.429285 -0.021632 -0.010053 -0.002385
7 H 0.726156 -0.067695 -0.117954 -0.005267 -0.002598 -0.000271
8 H -0.067695 0.647797 -0.067856 0.023333 -0.000318 -0.000943
9 H -0.117954 -0.067856 0.726504 -0.005155 -0.002620 -0.000271
10 O -0.005267 0.023333 -0.005155 9.017100 -0.003640 -0.135613
11 C -0.002598 -0.000318 -0.002620 -0.003640 5.648845 0.230793
12 O -0.000271 -0.000943 -0.000271 -0.135613 0.230793 8.553896
13 H 0.000617 -0.000558 0.000000 0.021965 -0.164696 0.022461
14 H 0.000003 -0.000561 0.000623 0.021920 -0.165460 0.022530
15 C 0.001267 -0.005440 0.001287 0.060878 -0.151857 -0.062616
16 O -0.002046 -0.004897 -0.002043 -0.041358 0.016522 -0.006570
13 14 15 16
1 Pt -0.016606 -0.016630 -0.116279 -0.153970
2 N -0.002830 -0.002925 -0.029453 -0.013262
3 H -0.000651 -0.000694 0.004114 0.056112
4 H -0.000141 -0.000366 -0.004308 -0.009715
5 H -0.000360 -0.000140 -0.004333 -0.009953
6 N 0.000639 0.000660 0.000180 0.012728
7 H 0.000617 0.000003 0.001267 -0.002046
8 H -0.000558 -0.000561 -0.005440 -0.004897
9 H 0.000000 0.000623 0.001287 -0.002043
10 O 0.021965 0.021920 0.060878 -0.041358
11 C -0.164696 -0.165460 -0.151857 0.016522
12 O 0.022461 0.022530 -0.062616 -0.006570
13 H 1.140819 -0.146068 0.389352 -0.105692
14 H -0.146068 1.142478 0.389779 -0.106381
15 C 0.389352 0.389779 4.849158 0.098204
16 O -0.105692 -0.106381 0.098204 9.249210
Mulliken charges:
1
1 Pt 1.538083
2 N -0.388035
3 H 0.196821
4 H 0.098198
5 H 0.098428
6 N -0.403477
7 H 0.092194
8 H 0.192602
9 H 0.092081
10 O -0.780980
11 C 0.602963
12 O -0.665042
13 H -0.138251
14 H -0.138767
15 C 0.580066
16 O -0.976886
1
1 Pt 1.538083
2 N 0.005413
6 N -0.026601
10 O -0.780980
11 C 0.602963
12 O -0.665042
15 C 0.303049
16 O -0.976886
X= -11.3694 Y= 0.3803 Z= -0.0020
Tot= 11.3758
XX= -67.7178 YY= -56.8580 ZZ= -64.0451
XY= -6.9762 XZ= -0.0021 YZ= -0.0002
XX= -4.8441 YY= 6.0156 ZZ= -1.1715
XY= -6.9762 XZ= -0.0021 YZ= -0.0002
XXX= -171.6528 YYY= 25.7607 ZZZ= 0.0023
XYY= -50.9231
XXY= -25.8421 XXZ= -0.0032 XZZ= -24.3870
YZZ= 3.2165
YYZ= -0.0040 XYZ= 0.0019
XXXX= -1375.9797 YYYY= -488.0527 ZZZZ= -87.4830
XXXY= -54.7475
XXXZ= 0.0013 YYYX= -14.8684 YYYZ= 0.0002
ZZZX= -0.0035
ZZZY= -0.0124 XXYY= -253.4415 XXZZ= -187.8611
YYZZ= -95.2596
XXYZ= -0.0134 YYXZ= 0.0031 ZZXY= -2.6332
N-N= 5.235260793843D+02 E-N=-2.273549744109D+03 KE= 4.540999878587D+02
1\1\GINC-QFDX66\FOpt\RTPSSh\Gen\C2H8N2O3Pt1\DIEGO\28-May-2021\0\\# opt
freq gen geom=connectivity pseudo=read tpssh\\Optimizacion de nedapla
tino\\0,1\Pt,0.1189345879,0.2126590318,0.0598862712\N,-1.5081260465,1.
4956830271,-0.1292173014\H,-2.2451266912,0.8191713195,-0.365007669\H,-
1.4594889625,2.1774781722,-0.8875738288\H,-1.7971548521,1.9853600748,0
.7187244638\N,1.7282778593,1.4638176418,0.5457399308\H,1.9928964099,2.
1455282165,-0.1669681739\H,2.5025677756,0.7960463271,0.6295354371\H,1.
6559809892,1.9562482474,1.4373597515\O,1.4530262938,-1.2455060572,0.16
68173091\C,0.905536779,-2.442397394,-0.0902058484\O,1.5627738716,-3.47
09546278,-0.0742381086\H,-0.7178246204,-2.8926335296,-1.401066046\H,-1
.081665461,-3.0995237156,0.3293899112\C,-0.5972646832,-2.433433511,-0.
4049473371\O,-1.2200999694,-1.152228363,-0.3826376814\\Version=EM64L-G
09RevD.01\State=1-A\HF=-535.6716747\RMSD=4.459e-09\RMSF=1.229e-05\Dipo
le=-0.82527,4.3851656,0.3464852\Quadrupole=1.7281899,-1.2736978,-0.454
4922,6.1777749,1.2779677,1.2496888\PG=C01 [X(C2H8N2O3Pt1)]\\@
ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.

Job cpu time: 0 days 2 hours 0 minutes 44.9 seconds.
File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 6 Scr=
1
Normal termination of Gaussian 09 at Fri May 28 19:49:13 2021.
Link1: Proceeding to internal job step number 2.
------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSh/ChkBas Freq
------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,67=1,70=2,71=2,74=-
35,82=7,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "nedapt_r1_opt.chk"
---------------------------
Optimizacion de nedaplatino
---------------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
Pt,0,0.1189345879,0.2126590318,0.0598862712
N,0,-1.5081260465,1.4956830271,-0.1292173014
H,0,-2.2451266912,0.8191713195,-0.365007669
H,0,-1.4594889625,2.1774781722,-0.8875738288
H,0,-1.7971548521,1.9853600748,0.7187244638
N,0,1.7282778593,1.4638176418,0.5457399308
H,0,1.9928964099,2.1455282165,-0.1669681739
H,0,2.5025677756,0.7960463271,0.6295354371
H,0,1.6559809892,1.9562482474,1.4373597515
O,0,1.4530262938,-1.2455060572,0.1668173091
C,0,0.905536779,-2.442397394,-0.0902058484
O,0,1.5627738716,-3.4709546278,-0.0742381086
H,0,-0.7178246204,-2.8926335296,-1.401066046
H,0,-1.081665461,-3.0995237156,0.3293899112
C,0,-0.5972646832,-2.433433511,-0.4049473371
O,0,-1.2200999694,-1.152228363,-0.3826376814
Recover connectivity data from disk.
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 2.0807 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 104.6819 calculate D2E/DX2 analytically !
! A28 L(2,1,10,16,-1) 170.4994 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) 179.944 calculate D2E/DX2 analytically !
! D3 D(6,1,2,5) -64.5138 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 0.118935 0.212659 0.059886
2 7 0 -1.508126 1.495683 -0.129217
3 1 0 -2.245127 0.819171 -0.365008
4 1 0 -1.459489 2.177478 -0.887574
5 1 0 -1.797155 1.985360 0.718724
6 7 0 1.728278 1.463818 0.545740
7 1 0 1.992896 2.145528 -0.166968
8 1 0 2.502568 0.796046 0.629535
9 1 0 1.655981 1.956248 1.437360
10 8 0 1.453026 -1.245506 0.166817
11 6 0 0.905537 -2.442397 -0.090206
12 8 0 1.562774 -3.470955 -0.074238
13 1 0 -0.717825 -2.892634 -1.401066
14 1 0 -1.081665 -3.099524 0.329390
15 6 0 -0.597265 -2.433434 -0.404947
16 8 0 -1.220100 -1.152228 -0.382638
---------------------------------------------------------------------
1 2 3 4 5
1 Pt 0.000000
2 N 2.080682 0.000000
3 H 2.477333 1.027830 0.000000
4 H 2.692511 1.020938 1.653874 0.000000
5 H 2.692199 1.020944 1.653829 1.652611 0.000000
6 N 2.095576 3.306190 4.127102 3.567290 3.567997
7 H 2.701699 3.561023 4.445141 3.526933 3.895458
8 H 2.519236 4.141360 4.850799 4.461823 4.462066
9 H 2.701860 3.560598 4.445235 3.893637 3.527241
10 O 1.979263 4.046008 4.268731 4.616417 4.615926
11 C 2.773192 4.619066 4.543130 5.250942 5.250138
12 O 3.958746 5.839601 5.743678 6.457583 6.456724
13 H 3.532335 4.636755 4.145306 5.149735 5.427088
14 H 3.533359 4.637684 4.146324 5.428674 5.149714
15 C 2.780435 4.042728 3.646434 4.715598 4.714670
16 O 1.962590 2.675559 2.222028 3.376272 3.374974
6 7 8 9 10
6 N 0.000000
7 H 1.021129 0.000000
8 H 1.025897 1.647812 0.000000
9 H 1.021127 1.650214 1.647834 0.000000
10 O 2.749506 3.449925 2.341705 3.450609 0.000000
11 C 4.042258 4.715645 3.681855 4.716429 1.341027
12 O 4.976318 5.633692 4.425585 5.634549 2.241155
13 H 5.362102 5.852699 5.301003 6.099448 3.143864
14 H 5.363457 6.099989 5.302102 5.855180 3.144594
15 C 4.636865 5.266162 4.594416 5.266927 2.437577
16 O 4.049508 4.609236 4.321866 4.609432 2.730605
11 12 13 14 15
11 C 0.000000
12 O 1.220715 0.000000
13 H 2.134565 2.701121 0.000000
14 H 2.134678 2.700729 1.780354 0.000000
15 C 1.535433 2.419005 1.103473 1.103436 0.000000
16 O 2.503674 3.635380 2.078097 2.078005 1.424748
16
16 O 0.000000
Deg. of freedom 42
---------------------------------------------------------------------
---------------------------------------------------------------------
1 78 0 -0.476092 0.033181 0.000026
2 7 0 -2.064397 -1.310889 -0.000020
3 1 0 -1.548628 -2.199943 -0.000890
4 1 0 -2.664575 -1.300271 -0.825845
5 1 0 -2.663280 -1.301228 0.826765
6 7 0 -1.380141 1.923718 -0.000206
7 1 0 -1.936687 2.150734 -0.825692
8 1 0 -0.568158 2.550734 0.000392
9 1 0 -1.937855 2.150610 0.824522
10 8 0 1.225106 1.044817 0.000142
11 6 0 2.290115 0.229888 0.000020
12 8 0 3.432840 0.659220 0.000176
13 1 0 2.469097 -1.701387 -0.891335
14 1 0 2.470401 -1.702475 0.889019
15 6 0 1.978159 -1.273521 -0.000514
16 8 0 0.594176 -1.611898 0.000377
---------------------------------------------------------------------
Basis read from chk: "nedapt_r1_opt.chk" (5D, 7F)
Pseudo-potential data read from chk file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
NFock= 1 Conv=0.19D-08 -V/T= 2.1796
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 285
NBasis= 285 NAE= 38 NBE= 38 NFC= 0 NFV= 0
NROrb= 285 NOA= 38 NOB= 38 NVA= 247 NVB= 247
**** Warning!!: The largest alpha MO coefficient is 0.34528004D+02

Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6
NUNeed= 3.
50 vectors produced by pass 0 Test12= 1.84D-14 1.96D-09 XBig12= 1.41D+02
3.57D+00.
AX will form 50 AO Fock derivatives at one time.
1.54D+00.
1.33D-01.
48 vectors produced by pass 3 Test12= 1.84D-14 1.96D-09 XBig12= 6.73D-03
8.65D-03.
3.98D-04.
1.58D-05.
5.88D-07.
3.23D-08.
9.15D-09.
2.45D-09.
InvSVY: IOpt=1 It= 1 EMax= 2.13D-14
Solved reduced A of dimension 302 with 51 vectors.
Isotropic polarizability for W= 0.000000 98.91 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
**********************************************************************
**********************************************************************
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) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A)
1 2 3 4 5 6
1 Pt 17.455761 -0.131489 -0.068213 -0.041685 -0.041748 -0.144944
2 N -0.131489 6.435094 0.342124 0.430301 0.430787 -0.067873
3 H -0.068213 0.342124 0.614518 -0.058860 -0.058593 -0.012052
4 H -0.041685 0.430301 -0.058860 0.723006 -0.120870 -0.011794
5 H -0.041748 0.430787 -0.058593 -0.120870 0.722431 -0.011851
6 N -0.144944 -0.067873 -0.012052 -0.011794 -0.011851 6.454810
7 H -0.040754 -0.006459 -0.000452 -0.002330 -0.003897 0.429484
8 H -0.068277 -0.010449 0.003302 0.000842 0.000845 0.358274
9 H -0.040789 -0.006431 -0.000457 -0.003873 -0.002332 0.429285
10 O -0.147674 0.003979 -0.005407 -0.001223 -0.001226 -0.021632
11 C -0.007777 0.016567 -0.011854 0.002596 0.002588 -0.010053
12 O 0.042989 0.000354 0.000241 0.000223 0.000224 -0.002385
13 H -0.016606 -0.002830 -0.000651 -0.000141 -0.000360 0.000639
14 H -0.016630 -0.002925 -0.000694 -0.000366 -0.000140 0.000660
15 C -0.116279 -0.029453 0.004114 -0.004308 -0.004333 0.000180
16 O -0.153970 -0.013262 0.056112 -0.009715 -0.009953 0.012728
7 8 9 10 11 12
1 Pt -0.040754 -0.068277 -0.040789 -0.147674 -0.007777 0.042989
2 N -0.006459 -0.010449 -0.006431 0.003979 0.016567 0.000354
3 H -0.000452 0.003302 -0.000457 -0.005407 -0.011854 0.000241
4 H -0.002330 0.000842 -0.003873 -0.001223 0.002596 0.000223
5 H -0.003897 0.000845 -0.002332 -0.001226 0.002588 0.000224
6 N 0.429484 0.358274 0.429285 -0.021632 -0.010053 -0.002385
7 H 0.726156 -0.067695 -0.117954 -0.005267 -0.002598 -0.000271
8 H -0.067695 0.647797 -0.067856 0.023333 -0.000318 -0.000943
9 H -0.117954 -0.067856 0.726504 -0.005155 -0.002620 -0.000271
10 O -0.005267 0.023333 -0.005155 9.017100 -0.003640 -0.135613
11 C -0.002598 -0.000318 -0.002620 -0.003640 5.648844 0.230793
12 O -0.000271 -0.000943 -0.000271 -0.135613 0.230793 8.553897
13 H 0.000617 -0.000558 0.000000 0.021965 -0.164696 0.022461
14 H 0.000003 -0.000561 0.000623 0.021920 -0.165460 0.022530
15 C 0.001267 -0.005440 0.001287 0.060878 -0.151857 -0.062616
16 O -0.002046 -0.004897 -0.002043 -0.041358 0.016522 -0.006570
13 14 15 16
1 Pt -0.016606 -0.016630 -0.116279 -0.153970
2 N -0.002830 -0.002925 -0.029453 -0.013262
3 H -0.000651 -0.000694 0.004114 0.056112
4 H -0.000141 -0.000366 -0.004308 -0.009715
5 H -0.000360 -0.000140 -0.004333 -0.009953
6 N 0.000639 0.000660 0.000180 0.012728
7 H 0.000617 0.000003 0.001267 -0.002046
8 H -0.000558 -0.000561 -0.005440 -0.004897
9 H 0.000000 0.000623 0.001287 -0.002043
10 O 0.021965 0.021920 0.060878 -0.041358
11 C -0.164696 -0.165460 -0.151857 0.016522
12 O 0.022461 0.022530 -0.062616 -0.006570
13 H 1.140819 -0.146068 0.389352 -0.105692
14 H -0.146068 1.142478 0.389779 -0.106381
15 C 0.389352 0.389779 4.849158 0.098204
16 O -0.105692 -0.106381 0.098204 9.249210
Mulliken charges:
1
1 Pt 1.538084
2 N -0.388034
3 H 0.196821
4 H 0.098198
5 H 0.098428
6 N -0.403477
7 H 0.092194
8 H 0.192602
9 H 0.092081
10 O -0.780980
11 C 0.602964
12 O -0.665042
13 H -0.138251
14 H -0.138767
15 C 0.580066
16 O -0.976887
1
1 Pt 1.538084
2 N 0.005413
6 N -0.026601
10 O -0.780980
11 C 0.602964
12 O -0.665042
15 C 0.303048
16 O -0.976887
APT charges:
1
1 Pt 0.440991
2 N -0.194107
3 H 0.191756
4 H 0.131326
5 H 0.131354
6 N -0.183167
7 H 0.131551
8 H 0.191466
9 H 0.131505
10 O -0.774679
11 C 1.103997
12 O -0.886286
13 H -0.053815
14 H -0.053725
15 C 0.390706
16 O -0.698873
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 Pt 0.440991
2 N 0.260329
6 N 0.271356
10 O -0.774679
11 C 1.103997
12 O -0.886286
15 C 0.283166
16 O -0.698873
X= -11.3694 Y= 0.3803 Z= -0.0020
Tot= 11.3758
XX= -67.7178 YY= -56.8580 ZZ= -64.0451
XY= -6.9762 XZ= -0.0021 YZ= -0.0002
XX= -4.8441 YY= 6.0156 ZZ= -1.1715
XY= -6.9762 XZ= -0.0021 YZ= -0.0002
XXX= -171.6528 YYY= 25.7607 ZZZ= 0.0023
XYY= -50.9231
XXY= -25.8421 XXZ= -0.0032 XZZ= -24.3870
YZZ= 3.2165
YYZ= -0.0040 XYZ= 0.0019
XXXX= -1375.9798 YYYY= -488.0528 ZZZZ= -87.4830
XXXY= -54.7475
XXXZ= 0.0013 YYYX= -14.8684 YYYZ= 0.0002
ZZZX= -0.0035
ZZZY= -0.0124 XXYY= -253.4415 XXZZ= -187.8611
YYZZ= -95.2596
XXYZ= -0.0134 YYXZ= 0.0031 ZZXY= -2.6332
N-N= 5.235260793843D+02 E-N=-2.273549739578D+03 KE= 4.540999867308D+02
Exact polarizability: 127.364 -1.910 98.946 -0.021 -0.014 70.424
Approx polarizability: 190.329 -1.234 155.557 0.001 0.002 124.058
LDataN: DoStor=T MaxTD1=10 Len= 848
NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -12.9760 0.0004 0.0009 0.0009 8.0806 13.9758
Low frequencies --- 55.4010 81.8025 109.6592
Diagonal vibrational polarizability:
57.7424661 10.5008259 186.4048908
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 55.1673 81.7674 109.6127
Red. masses -- 2.4664 4.1583 1.0303
Frc consts -- 0.0044 0.0164 0.0073
IR Inten -- 19.3373 1.4173 0.1845
Atom AN X Y Z X Y Z X Y Z
1 78 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00
2 7 0.00 0.00 0.06 0.00 0.00 0.27 0.00 0.00 0.03
3 1 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.07
4 1 -0.01 -0.02 0.07 -0.27 0.05 0.46 -0.08 0.05 0.09
5 1 0.01 0.02 0.07 0.27 -0.05 0.46 0.08 -0.05 0.09
6 7 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 -0.01
7 1 -0.08 0.02 0.17 -0.09 -0.02 0.08 0.48 0.13 -0.30
8 1 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.54
9 1 0.08 -0.02 0.17 0.09 0.02 0.08 -0.48 -0.13 -0.30
10 8 0.00 0.00 -0.08 0.00 0.00 -0.17 0.00 0.00 0.00
11 6 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00
12 8 0.00 0.00 -0.02 0.00 0.00 0.31 0.00 0.00 -0.01
13 1 0.30 -0.22 0.51 -0.07 0.14 -0.24 0.02 -0.01 0.02
14 1 -0.30 0.22 0.51 0.07 -0.14 -0.24 -0.02 0.01 0.02
15 6 0.00 0.00 0.23 0.00 0.00 -0.14 0.00 0.00 0.01
16 8 0.00 0.00 -0.19 0.00 0.00 -0.07 0.00 0.00 -0.02
4 5 6
A A A
Frequencies -- 121.4928 152.2677 164.4177
Red. masses -- 1.0776 3.4776 3.1945
Frc consts -- 0.0094 0.0475 0.0509
IR Inten -- 0.0896 12.4067 24.7528
1 78 0.00 0.00 0.00 -0.01 -0.04 0.00 0.02 -0.03 0.00
2 7 0.00 0.00 0.03 -0.07 0.03 0.00 -0.22 0.27 0.00
3 1 0.00 0.00 0.58 -0.16 -0.02 0.00 -0.51 0.11 0.00
4 1 0.38 -0.31 -0.25 -0.07 0.09 0.00 -0.22 0.44 0.00
5 1 -0.38 0.31 -0.25 -0.07 0.09 0.00 -0.22 0.44 0.00
6 7 0.00 0.00 0.03 0.32 0.13 0.00 -0.10 -0.08 0.00
7 1 0.09 0.04 -0.02 0.39 0.29 0.00 -0.12 -0.12 0.00
8 1 0.00 0.00 0.14 0.52 -0.13 0.00 -0.16 -0.02 0.00
9 1 -0.09 -0.04 -0.02 0.39 0.29 0.00 -0.12 -0.12 0.00
10 8 0.00 0.00 -0.04 -0.07 0.02 0.00 0.00 -0.02 0.00
11 6 0.00 0.00 0.00 -0.03 0.08 0.00 0.03 0.03 0.00
12 8 0.00 0.00 0.03 -0.06 0.14 0.00 0.01 0.08 0.00
13 1 -0.02 0.02 -0.04 0.03 0.08 0.00 0.06 0.03 0.00
14 1 0.02 -0.02 -0.04 0.03 0.08 0.00 0.06 0.03 0.00
15 6 0.00 0.00 -0.03 0.01 0.06 0.00 0.06 0.02 0.00
16 8 0.00 0.00 -0.01 0.02 -0.02 0.00 0.06 0.00 0.00
7 8 9
A A A
Frequencies -- 177.6126 211.1122 316.7891
Red. masses -- 4.6608 5.9513 11.8154
Frc consts -- 0.0866 0.1563 0.6986
IR Inten -- 3.1600 7.8769 2.3658
1 78 0.00 0.00 0.04 0.00 0.00 0.07 0.11 -0.01 0.00
2 7 0.00 0.00 0.06 0.00 0.00 -0.26 0.08 0.10 0.00
3 1 0.00 0.00 0.20 0.00 0.00 -0.45 0.02 0.06 0.00
4 1 0.07 -0.10 0.01 0.13 0.25 -0.35 0.08 0.14 0.00
5 1 -0.07 0.10 0.01 -0.13 -0.25 -0.35 0.08 0.14 0.00
6 7 0.00 0.00 -0.29 0.00 0.00 -0.08 0.01 -0.12 0.00
7 1 -0.03 -0.27 -0.35 0.10 -0.09 -0.17 -0.03 -0.22 0.00
8 1 0.00 0.00 -0.52 0.00 0.00 -0.06 -0.10 0.02 0.00
9 1 0.03 0.27 -0.35 -0.10 0.09 -0.17 -0.03 -0.22 0.00
10 8 0.00 0.00 0.16 0.00 0.00 -0.42 -0.21 0.26 0.00
11 6 0.00 0.00 0.01 0.00 0.00 -0.10 -0.37 0.09 0.00
12 8 0.00 0.00 0.00 0.00 0.00 0.11 -0.34 -0.06 0.00
13 1 0.14 0.00 0.00 0.03 -0.05 0.01 -0.28 0.11 0.00
14 1 -0.14 0.00 0.00 -0.03 0.05 0.01 -0.28 0.11 0.00
15 6 0.00 0.00 -0.08 0.00 0.00 -0.03 -0.35 0.03 0.00
16 8 0.00 0.00 -0.34 0.00 0.00 -0.06 -0.28 -0.17 0.00
10 11 12
A A A
Frequencies -- 402.5723 455.0587 468.3880
Red. masses -- 9.5474 4.7371 4.7311
Frc consts -- 0.9116 0.5780 0.6115
IR Inten -- 14.2350 2.1089 2.2399
1 78 0.03 0.05 0.00 0.03 -0.04 0.00 -0.03 -0.02 0.00
2 7 -0.06 -0.07 0.00 -0.01 -0.03 0.00 0.39 0.31 0.00
3 1 0.12 0.03 0.00 -0.10 -0.08 0.00 0.33 0.26 0.00
4 1 -0.06 -0.20 0.00 -0.01 0.04 0.00 0.39 0.34 0.00
5 1 -0.06 -0.20 0.00 -0.01 0.04 0.00 0.39 0.34 0.00
6 7 0.00 0.01 0.00 -0.23 0.45 0.00 -0.02 0.02 0.00
7 1 -0.05 -0.10 0.00 -0.21 0.47 0.00 0.00 0.07 0.00
8 1 -0.12 0.16 0.00 -0.19 0.38 0.00 0.03 -0.05 0.00
9 1 -0.05 -0.10 0.00 -0.21 0.47 0.00 0.00 0.07 0.00
10 8 -0.10 -0.39 0.00 -0.01 -0.01 0.00 -0.01 -0.07 0.00
11 6 -0.03 -0.24 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00
12 8 -0.27 0.38 0.00 -0.02 -0.01 0.00 -0.02 0.05 0.00
13 1 0.02 -0.36 -0.01 -0.02 0.00 0.00 0.01 -0.06 0.00
14 1 0.02 -0.36 0.01 -0.02 0.00 0.00 0.01 -0.06 0.00
15 6 0.07 -0.32 0.00 0.00 0.00 0.00 0.03 -0.05 0.00
16 8 0.00 -0.10 0.00 -0.01 0.00 0.00 0.01 -0.03 0.00
13 14 15
A A A
Frequencies -- 527.5167 544.4529 606.6908
Red. masses -- 8.0851 2.8650 11.4624
Frc consts -- 1.3256 0.5004 2.4858
IR Inten -- 11.2735 6.5591 31.4115
1 78 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.03 0.00
2 7 0.00 -0.02 0.00 0.00 0.00 0.00 -0.04 0.00 0.00
3 1 0.05 0.01 0.00 0.00 0.00 0.01 0.11 0.08 0.00
4 1 0.01 -0.04 0.00 0.00 -0.01 0.00 -0.04 -0.09 0.00
5 1 0.01 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.09 0.00
6 7 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.07 0.00
7 1 -0.02 -0.05 0.00 -0.01 0.03 0.01 -0.08 -0.14 0.00
8 1 -0.06 0.06 0.00 0.00 0.00 0.01 -0.18 0.28 0.00
9 1 -0.02 -0.05 0.00 0.01 -0.03 0.01 -0.08 -0.14 0.00
10 8 0.21 -0.01 0.00 0.00 0.00 0.10 0.14 0.27 0.00
11 6 0.25 0.09 0.00 0.00 0.00 -0.35 0.07 0.10 0.00
12 8 0.22 0.31 0.00 0.00 0.00 0.14 0.10 0.09 0.00
13 1 -0.45 -0.18 0.00 0.11 -0.58 0.27 0.24 -0.01 0.00
14 1 -0.45 -0.19 0.00 -0.11 0.58 0.27 0.24 0.00 0.00
15 6 -0.29 -0.02 0.00 0.00 0.00 -0.08 0.09 -0.16 0.00
16 8 -0.40 0.04 0.00 0.00 0.00 0.06 0.07 -0.72 0.00
16 17 18
A A A
Frequencies -- 707.0887 721.6011 727.7802
Red. masses -- 1.1714 1.7521 1.1791
Frc consts -- 0.3451 0.5375 0.3680
IR Inten -- 1.3655 16.8103 9.7646
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
2 7 0.00 0.00 0.05 -0.02 0.05 0.00 0.00 0.00 0.10
3 1 0.00 0.00 -0.10 0.31 0.24 0.00 0.00 0.00 -0.22
4 1 0.18 0.21 -0.08 -0.02 -0.22 -0.01 0.38 0.45 -0.17
5 1 -0.18 -0.21 -0.08 -0.02 -0.22 0.01 -0.38 -0.46 -0.17
6 7 0.00 0.00 -0.10 0.08 0.05 0.00 0.00 0.00 0.04
7 1 -0.18 0.57 0.18 -0.09 -0.34 0.01 0.08 -0.26 -0.08
8 1 0.00 0.00 0.21 -0.31 0.54 0.00 0.00 0.00 -0.10
9 1 0.18 -0.57 0.18 -0.09 -0.34 -0.01 -0.08 0.26 -0.08
10 8 0.00 0.00 0.00 -0.07 -0.12 0.00 0.00 0.00 0.02
11 6 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 0.00
12 8 0.00 0.00 0.00 0.05 -0.03 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.01 0.16 0.01 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.01 0.16 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 -0.01 0.14 0.00 0.00 0.00 0.00
16 8 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01
19 20 21
A A A
Frequencies -- 762.4462 780.6388 892.5388
Red. masses -- 1.4080 2.1024 7.5019
Frc consts -- 0.4822 0.7549 3.5211
IR Inten -- 48.1720 28.4670 43.6280
1 78 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00
2 7 0.05 -0.05 0.00 -0.07 0.10 0.00 0.00 0.00 0.00
3 1 -0.38 -0.29 0.00 0.56 0.44 0.00 0.02 0.01 0.00
4 1 0.04 0.27 0.01 -0.06 -0.40 -0.02 0.00 -0.01 0.00
5 1 0.04 0.27 -0.01 -0.06 -0.40 0.02 0.00 -0.01 0.00
6 7 0.08 0.04 0.00 0.02 0.02 0.00 -0.02 -0.01 0.00
7 1 -0.08 -0.33 0.01 -0.02 -0.08 0.00 0.02 0.07 0.00
8 1 -0.29 0.51 0.00 -0.07 0.14 0.00 0.04 -0.09 0.00
9 1 -0.08 -0.33 -0.01 -0.02 -0.08 0.00 0.02 0.08 0.00
10 8 0.05 0.06 0.00 0.09 0.14 0.00 0.47 -0.09 0.00
11 6 -0.01 -0.03 0.00 -0.03 -0.03 0.00 -0.10 -0.20 0.00
12 8 -0.04 0.01 0.00 -0.07 0.02 0.00 -0.26 0.03 0.00
13 1 0.00 -0.08 0.00 0.00 -0.16 -0.01 0.07 0.49 0.03
14 1 0.00 -0.08 0.00 0.00 -0.16 0.01 0.07 0.49 -0.03
15 6 0.01 -0.06 0.00 0.04 -0.12 0.00 -0.10 0.34 0.00
16 8 0.02 0.06 0.00 0.02 0.10 0.00 0.04 -0.07 0.00
22 23 24
A A A
Frequencies -- 999.4864 1048.6389 1218.0489
Red. masses -- 2.1678 9.5145 1.0800
Frc consts -- 1.2759 6.1644 0.9441
IR Inten -- 0.0725 52.1915 0.0246
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 7 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00
3 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00
4 1 0.00 -0.01 0.00 0.02 0.11 -0.01 0.00 0.01 0.00
5 1 0.00 0.01 0.00 0.02 0.11 0.01 0.00 -0.01 0.00
6 7 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00
7 1 0.00 0.00 0.00 0.01 0.07 0.01 0.00 -0.01 0.00
8 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.01 0.07 -0.01 0.00 0.00 0.00
10 8 0.00 0.00 -0.03 0.08 -0.04 0.00 0.00 0.00 -0.01
11 6 0.00 0.00 0.22 -0.12 0.12 0.00 0.00 0.00 0.06
12 8 0.00 0.00 -0.04 -0.07 -0.06 0.00 0.00 0.00 -0.01
13 1 0.41 -0.47 0.24 0.37 0.01 -0.06 -0.56 -0.43 -0.05
14 1 -0.41 0.47 0.24 0.37 0.00 0.06 0.56 0.43 -0.05
15 6 0.00 0.00 -0.23 0.64 0.07 0.00 0.00 0.00 0.02
16 8 0.00 0.00 0.05 -0.48 0.00 0.00 0.00 0.00 -0.04
25 26 27
A A A
Frequencies -- 1253.4931 1269.4526 1274.2312
Red. masses -- 1.9766 1.2240 1.8447
Frc consts -- 1.8298 1.1621 1.7647
IR Inten -- 270.5782 114.9839 118.9125
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 7 -0.06 -0.06 0.00 -0.06 -0.07 0.00 0.02 0.02 0.00
3 1 0.37 0.20 0.00 0.44 0.24 0.00 -0.20 -0.12 0.00
4 1 0.16 0.33 -0.12 0.20 0.38 -0.14 -0.09 -0.16 0.06
5 1 0.16 0.33 0.12 0.20 0.38 0.14 -0.09 -0.15 -0.06
6 7 0.02 -0.07 0.00 -0.02 0.06 0.00 -0.03 0.09 0.00
7 1 -0.02 0.32 0.11 0.02 -0.30 -0.10 0.05 -0.45 -0.16
8 1 -0.23 0.28 0.00 0.21 -0.26 0.00 0.33 -0.42 0.00
9 1 -0.02 0.32 -0.11 0.02 -0.30 0.10 0.05 -0.45 0.16
10 8 0.07 -0.08 0.00 -0.02 0.02 0.00 0.08 -0.07 0.00
11 6 -0.10 0.20 0.00 0.03 -0.06 0.00 -0.09 0.19 0.00
12 8 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00
13 1 -0.14 -0.15 -0.02 0.03 0.04 0.00 -0.11 -0.14 -0.02
14 1 -0.14 -0.15 0.02 0.03 0.04 0.00 -0.11 -0.14 0.02
15 6 -0.03 -0.05 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00
16 8 0.06 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00
28 29 30
A A A
Frequencies -- 1328.9749 1459.7421 1625.6870
Red. masses -- 1.3741 1.0756 1.0555
Frc consts -- 1.4298 1.3504 1.6435
IR Inten -- 57.8048 6.1584 22.1713
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00
3 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.27 -0.11 0.00
4 1 0.00 0.01 0.00 0.00 0.00 0.00 0.48 -0.20 -0.37
5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.48 -0.20 0.37
6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00
7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.12
8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 -0.07 0.00
9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 -0.12
10 8 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
12 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.46 0.52 -0.04 0.44 -0.35 0.43 0.00 0.00 0.00
14 1 0.46 0.52 0.04 0.44 -0.35 -0.43 0.00 0.00 0.00
15 6 -0.07 -0.14 0.00 -0.06 0.05 0.00 0.00 0.00 0.00
16 8 -0.03 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
31 32 33
A A A
Frequencies -- 1634.0205 1646.4508 1652.1529
Red. masses -- 1.0567 1.0590 1.0590
Frc consts -- 1.6624 1.6913 1.7031
IR Inten -- 15.0134 2.4370 32.7611
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 7 -0.02 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03
3 1 -0.09 -0.03 0.00 0.00 0.00 0.67 0.00 0.00 0.35
4 1 0.16 -0.07 -0.12 -0.13 0.38 0.07 -0.07 0.20 0.03
5 1 0.16 -0.07 0.12 0.13 -0.38 0.07 0.07 -0.20 0.03
6 7 -0.06 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.06
7 1 0.52 0.01 -0.37 0.14 0.16 -0.04 -0.27 -0.30 0.07
8 1 -0.21 0.21 0.00 0.00 0.00 -0.36 0.00 0.00 0.67
9 1 0.52 0.01 0.37 -0.14 -0.16 -0.04 0.26 0.30 0.07
10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 35 36
A A A
Frequencies -- 1733.4237 2990.1667 3025.4260
Red. masses -- 12.4843 1.0555 1.1055
Frc consts -- 22.1016 5.5604 5.9620
IR Inten -- 546.1367 82.5435 28.3220
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
5 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
6 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 1 0.06 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00
8 1 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.06 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00
10 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 6 0.75 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 8 -0.48 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.10 0.09 -0.02 -0.29 0.27 0.59 0.30 -0.29 -0.56
14 1 0.10 0.09 0.02 -0.29 0.26 -0.58 -0.31 0.29 -0.57
15 6 -0.04 -0.04 0.00 0.05 -0.05 0.00 0.00 0.00 0.09
16 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
37 38 39
A A A
Frequencies -- 3365.2351 3387.7301 3483.6942
Red. masses -- 1.0366 1.0315 1.0808
Frc consts -- 6.9166 6.9748 7.7281
IR Inten -- 17.3475 9.0746 20.3486
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 7 0.00 -0.05 0.00 0.00 0.00 0.00 -0.07 0.03 0.00
3 1 -0.43 0.72 0.00 0.00 0.00 0.00 0.25 -0.46 0.00
4 1 0.21 -0.03 0.32 0.00 0.00 0.00 0.34 -0.01 0.50
5 1 0.21 -0.03 -0.32 0.00 0.00 0.00 0.34 -0.01 -0.50
6 7 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00
7 1 0.00 0.00 0.00 -0.25 0.07 -0.38 0.00 0.00 0.00
8 1 0.00 0.00 0.00 0.61 0.45 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 -0.25 0.07 0.38 0.00 0.00 0.00
10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
40 41 42
A A A
Frequencies -- 3491.1148 3520.9925 3526.1925
Red. masses -- 1.0860 1.0908 1.0910
Frc consts -- 7.7983 7.9675 7.9925
IR Inten -- 23.8176 19.9250 19.8121
1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08
3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02
4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.02 0.57
5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.02 0.57
6 7 -0.08 -0.01 0.00 0.00 0.00 0.08 0.00 0.00 0.00
7 1 0.28 -0.11 0.45 -0.39 0.15 -0.57 0.00 0.00 0.00
8 1 0.50 0.40 0.00 0.00 0.00 0.02 0.00 0.00 0.00
9 1 0.28 -0.11 -0.45 0.39 -0.15 -0.57 0.00 0.00 0.00
10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 78 and mass 194.96480
Molecular mass: 303.01829 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 701.073651783.777112453.81288
X 0.99971 -0.02398 -0.00001
Y 0.02398 0.99971 0.00001
Z 0.00001 -0.00001 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.12354 0.04856 0.03530
Zero-point vibrational energy 322521.4 (Joules/Mol)
77.08446 (Kcal/Mol)
Warning -- explicit consideration of 15 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 79.37 117.64 157.71 174.80 219.08
(Kelvin) 236.56 255.54 303.74 455.79 579.21
654.73 673.91 758.98 783.35 872.89
1017.34 1038.22 1047.11 1096.99 1123.16
1284.16 1438.04 1508.76 1752.50 1803.49
1826.46 1833.33 1912.10 2100.24 2339.00
2350.99 2368.87 2377.08 2494.01 4302.18
4352.91 4841.82 4874.18 5012.25 5022.93
5065.92 5073.40
Zero-point correction= 0.122842 (Hartree/Particle)

Thermal correction to Energy= 0.133542
Thermal correction to Enthalpy= 0.134486
Thermal correction to Gibbs Free Energy= 0.085022
Sum of electronic and zero-point Energies= -535.548833
Sum of electronic and thermal Energies= -535.538133
Sum of electronic and thermal Enthalpies= -535.537188
Sum of electronic and thermal Free Energies= -535.586653
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 83.799 36.507 104.106
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.023
Rotational 0.889 2.981 29.508
Vibrational 82.022 30.545 31.576
Vibration 1 0.596 1.976 4.623
Vibration 2 0.600 1.962 3.848
Vibration 3 0.606 1.942 3.276
Vibration 4 0.609 1.931 3.076
Vibration 5 0.619 1.900 2.644
Vibration 6 0.623 1.886 2.498
Vibration 7 0.628 1.870 2.353
Vibration 8 0.643 1.824 2.034
Vibration 9 0.704 1.642 1.327
Vibration 10 0.768 1.465 0.953
Vibration 11 0.813 1.350 0.781
Vibration 12 0.826 1.320 0.742
Vibration 13 0.882 1.189 0.593
Vibration 14 0.900 1.152 0.556
Vibration 15 0.965 1.018 0.438
Q Log10(Q) Ln(Q)
Total Bot 0.780970D-39 -39.107365 -90.048037
Total V=0 0.248812D+18 17.395872 40.055475
Vib (Bot) 0.600699D-53 -53.221343 -122.546671
Vib (Bot) 1 0.374523D+01 0.573479 1.320483
Vib (Bot) 2 0.251796D+01 0.401048 0.923447
Vib (Bot) 3 0.186866D+01 0.271530 0.625221
Vib (Bot) 4 0.168147D+01 0.225689 0.519668
Vib (Bot) 5 0.133078D+01 0.124107 0.285768
Vib (Bot) 6 0.122789D+01 0.089161 0.205301
Vib (Bot) 7 0.113176D+01 0.053755 0.123776
Vib (Bot) 8 0.940389D+00 -0.026692 -0.061462
Vib (Bot) 9 0.594534D+00 -0.225823 -0.519977
Vib (Bot) 10 0.441909D+00 -0.354668 -0.816652
Vib (Bot) 11 0.375295D+00 -0.425627 -0.980042
Vib (Bot) 12 0.360605D+00 -0.442968 -1.019972
Vib (Bot) 13 0.303874D+00 -0.517306 -1.191142
Vib (Bot) 14 0.289772D+00 -0.537944 -1.238662
Vib (Bot) 15 0.244427D+00 -0.611852 -1.408841
Vib (V=0) 0.191379D+04 3.281894 7.556840
Vib (V=0) 1 0.427846D+01 0.631287 1.453593
Vib (V=0) 2 0.306712D+01 0.486731 1.120739
Vib (V=0) 3 0.243440D+01 0.386391 0.889698
Vib (V=0) 4 0.225423D+01 0.352999 0.812810
Vib (V=0) 5 0.192161D+01 0.283666 0.653165
Vib (V=0) 6 0.182579D+01 0.261451 0.602014
Vib (V=0) 7 0.173729D+01 0.239872 0.552326
Vib (V=0) 8 0.156505D+01 0.194528 0.447918
Vib (V=0) 9 0.127683D+01 0.106134 0.244383
Vib (V=0) 10 0.116730D+01 0.067181 0.154689
Vib (V=0) 11 0.112518D+01 0.051221 0.117941
Vib (V=0) 12 0.111647D+01 0.047847 0.110172
Vib (V=0) 13 0.108510D+01 0.035469 0.081670
Vib (V=0) 14 0.107790D+01 0.032578 0.075014
Vib (V=0) 15 0.105655D+01 0.023889 0.055006
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.207328D+09 8.316658 19.149814
Rotational 0.627075D+06 5.797319 13.348821
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 78 0.000002910 -0.000002397 0.000001310
2 7 0.000005068 0.000009526 0.000005702
3 1 0.000008768 0.000018773 0.000003892
4 1 0.000019130 0.000011672 0.000004523
5 1 0.000019311 0.000013776 0.000004364
6 7 0.000023451 -0.000006317 0.000002221
7 1 0.000017728 -0.000014400 0.000004637
8 1 0.000003765 -0.000026988 -0.000002394
9 1 0.000017916 -0.000015035 0.000001055
10 8 -0.000007923 -0.000008938 -0.000002412
11 6 -0.000014148 -0.000003876 -0.000000571
12 8 -0.000025065 -0.000011991 -0.000007618
13 1 -0.000023558 0.000008281 -0.000003232
14 1 -0.000023513 0.000004286 0.000002562
15 6 -0.000011425 0.000011733 -0.000011097
16 8 -0.000012415 0.000011894 -0.000002943
-------------------------------------------------------------------
Berny optimization.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00037 0.00060 0.00064 0.00359 0.02528
Eigenvalues --- 0.03005 0.03114 0.03283 0.03667 0.04916
Eigenvalues --- 0.05402 0.05797 0.06016 0.06411 0.07454
Eigenvalues --- 0.08695 0.08803 0.08837 0.08972 0.09678
Eigenvalues --- 0.10843 0.11326 0.12319 0.13280 0.14270
Eigenvalues --- 0.15222 0.18378 0.20024 0.21596 0.22643
Eigenvalues --- 0.25730 0.29910 0.31737 0.33804 0.39046
Eigenvalues --- 0.41406 0.42173 0.43466 0.43588 0.43665
Eigenvalues --- 0.43716 0.80298
Angle between quadratic step and forces= 80.34 degrees.
Linear search not attempted -- first point.
R1 3.93192 0.00000 0.00000 0.00000 0.00000 3.93192
R2 3.96006 0.00000 0.00000 0.00005 0.00005 3.96012
R3 3.74026 0.00000 0.00000 -0.00001 -0.00001 3.74026
R4 3.70876 0.00000 0.00000 0.00001 0.00001 3.70877
R5 1.94232 0.00000 0.00000 0.00000 0.00000 1.94231
R6 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929
R7 1.92930 0.00000 0.00000 -0.00001 -0.00001 1.92930
R8 1.92965 0.00000 0.00000 -0.00001 -0.00001 1.92964
R9 1.93866 0.00000 0.00000 0.00001 0.00001 1.93867
R10 1.92965 0.00000 0.00000 -0.00001 -0.00001 1.92964
R11 2.53417 0.00000 0.00000 0.00000 0.00000 2.53417
R12 2.30682 0.00000 0.00000 0.00000 0.00000 2.30682
R13 2.90155 0.00000 0.00000 0.00001 0.00001 2.90156
R14 2.08526 0.00000 0.00000 -0.00002 -0.00002 2.08524
R15 2.08519 0.00001 0.00000 0.00004 0.00004 2.08524
R16 2.69238 0.00000 0.00000 0.00001 0.00001 2.69239
A1 1.82704 0.00001 0.00000 0.00021 0.00021 1.82726
A2 1.44528 -0.00001 0.00000 -0.00006 -0.00006 1.44523
A3 1.48037 -0.00001 0.00000 -0.00019 -0.00019 1.48018
A4 1.53049 0.00000 0.00000 0.00003 0.00003 1.53053
A5 1.74741 0.00000 0.00000 0.00000 0.00000 1.74741
A6 2.02868 0.00000 0.00000 -0.00023 -0.00023 2.02845
A7 2.02824 0.00000 0.00000 0.00019 0.00019 2.02842
A8 1.87896 0.00000 0.00000 -0.00002 -0.00002 1.87894
A9 1.87887 0.00000 0.00000 0.00006 0.00006 1.87894
A10 1.88611 0.00000 0.00000 0.00001 0.00001 1.88612
A11 2.02171 0.00000 0.00000 0.00018 0.00018 2.02189
A12 1.78230 -0.00001 0.00000 -0.00027 -0.00027 1.78203
A13 2.02194 0.00000 0.00000 -0.00004 -0.00004 2.02189
A14 1.87127 0.00000 0.00000 0.00007 0.00007 1.87134
A15 1.88162 0.00000 0.00000 0.00002 0.00002 1.88164
A16 1.87131 0.00001 0.00000 0.00003 0.00003 1.87134
A17 1.95196 0.00000 0.00000 -0.00002 -0.00002 1.95194
A18 2.12905 0.00000 0.00000 0.00001 0.00001 2.12906
A19 2.01935 0.00000 0.00000 0.00000 0.00000 2.01935
A20 2.13478 0.00000 0.00000 -0.00001 -0.00001 2.13478
A21 1.86455 0.00000 0.00000 0.00008 0.00008 1.86463
A22 1.86473 0.00000 0.00000 -0.00010 -0.00010 1.86463
A23 2.01518 0.00000 0.00000 0.00003 0.00003 2.01521
A24 1.87716 0.00000 0.00000 0.00000 0.00000 1.87715
A25 1.91834 0.00000 0.00000 -0.00005 -0.00005 1.91829
A26 1.91825 0.00000 0.00000 0.00004 0.00004 1.91829
A27 1.90779 -0.00001 0.00000 -0.00004 -0.00004 1.90775
A28 2.97578 0.00000 0.00000 -0.00002 -0.00002 2.97575
A29 3.01086 -0.00001 0.00000 -0.00016 -0.00016 3.01070
A30 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159
A31 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159
D1 3.14062 0.00000 0.00000 0.00091 0.00091 3.14153
D2 1.12373 0.00000 0.00000 0.00103 0.00103 1.12476
D3 -1.12598 0.00000 0.00000 0.00106 0.00106 -1.12491
D4 -0.00104 0.00000 0.00000 0.00097 0.00097 -0.00007
D5 -2.01792 0.00000 0.00000 0.00109 0.00109 -2.01683
D6 2.01555 0.00000 0.00000 0.00112 0.00112 2.01668
D7 -0.00074 0.00000 0.00000 0.00069 0.00069 -0.00005
D8 -1.97983 0.00000 0.00000 0.00083 0.00083 -1.97900
D9 1.97804 0.00000 0.00000 0.00085 0.00085 1.97889
D10 -1.11543 0.00000 0.00000 0.00055 0.00055 -1.11488
D11 3.14102 0.00000 0.00000 0.00056 0.00056 3.14158
D12 1.11414 0.00000 0.00000 0.00072 0.00072 1.11485
D13 2.02618 0.00000 0.00000 0.00053 0.00053 2.02671
D14 -0.00055 0.00000 0.00000 0.00054 0.00054 -0.00001
D15 -2.02744 0.00000 0.00000 0.00070 0.00070 -2.02674
D16 1.99678 0.00000 0.00000 0.00119 0.00119 1.99797
D17 -0.00130 0.00000 0.00000 0.00124 0.00124 -0.00006
D18 -1.99953 0.00000 0.00000 0.00144 0.00144 -1.99809
D19 -3.14135 0.00000 0.00000 -0.00022 -0.00022 -3.14157
D20 0.00030 0.00000 0.00000 -0.00027 -0.00027 0.00002
D21 3.14082 0.00000 0.00000 0.00072 0.00072 3.14154
D22 -0.00078 0.00000 0.00000 0.00073 0.00073 -0.00005
D23 -3.14148 0.00000 0.00000 -0.00011 -0.00011 -3.14159
D24 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00001
D25 2.13811 0.00000 0.00000 0.00089 0.00089 2.13900
D26 -2.13998 0.00000 0.00000 0.00088 0.00088 -2.13910
D27 -0.00092 0.00000 0.00000 0.00087 0.00087 -0.00005
D28 -1.00335 0.00000 0.00000 0.00076 0.00076 -1.00259
D29 1.00175 0.00000 0.00000 0.00075 0.00075 1.00250
D30 3.14080 0.00000 0.00000 0.00075 0.00075 3.14155
D31 0.00109 0.00000 0.00000 -0.00103 -0.00103 0.00007
D32 -2.10905 0.00000 0.00000 -0.00111 -0.00111 -2.11016
D33 2.11140 0.00000 0.00000 -0.00110 -0.00110 2.11029
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.001567 0.001800 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 2.0807 -DE/DX = 0.0 !
! R2 R(1,6) 2.0956 -DE/DX = 0.0 !
! R3 R(1,10) 1.9793 -DE/DX = 0.0 !
! R4 R(1,16) 1.9626 -DE/DX = 0.0 !
! R5 R(2,3) 1.0278 -DE/DX = 0.0 !
! R6 R(2,4) 1.0209 -DE/DX = 0.0 !
! R7 R(2,5) 1.0209 -DE/DX = 0.0 !
! R8 R(6,7) 1.0211 -DE/DX = 0.0 !
! R9 R(6,8) 1.0259 -DE/DX = 0.0 !
! R10 R(6,9) 1.0211 -DE/DX = 0.0 !
! R11 R(10,11) 1.341 -DE/DX = 0.0 !
! R12 R(11,12) 1.2207 -DE/DX = 0.0 !
! R13 R(11,15) 1.5354 -DE/DX = 0.0 !
! R14 R(13,15) 1.1035 -DE/DX = 0.0 !
! R15 R(14,15) 1.1034 -DE/DX = 0.0 !
! R16 R(15,16) 1.4247 -DE/DX = 0.0 !
! A1 A(2,1,6) 104.6819 -DE/DX = 0.0 !
! A2 A(2,1,16) 82.8086 -DE/DX = 0.0 !
! A3 A(6,1,10) 84.8187 -DE/DX = 0.0 !
! A4 A(10,1,16) 87.6908 -DE/DX = 0.0 !
! A5 A(1,2,3) 100.1195 -DE/DX = 0.0 !
! A6 A(1,2,4) 116.235 -DE/DX = 0.0 !
! A7 A(1,2,5) 116.2094 -DE/DX = 0.0 !
! A8 A(3,2,4) 107.6563 -DE/DX = 0.0 !
! A9 A(3,2,5) 107.6516 -DE/DX = 0.0 !
! A10 A(4,2,5) 108.0662 -DE/DX = 0.0 !
! A11 A(1,6,7) 115.8353 -DE/DX = 0.0 !
! A12 A(1,6,8) 102.1184 -DE/DX = 0.0 !
! A13 A(1,6,9) 115.8484 -DE/DX = 0.0 !
! A14 A(7,6,8) 107.2161 -DE/DX = 0.0 !
! A15 A(7,6,9) 107.8087 -DE/DX = 0.0 !
! A16 A(8,6,9) 107.2184 -DE/DX = 0.0 !
! A17 A(1,10,11) 111.839 -DE/DX = 0.0 !
! A18 A(10,11,12) 121.9856 -DE/DX = 0.0 !
! A19 A(10,11,15) 115.7002 -DE/DX = 0.0 !
! A20 A(12,11,15) 122.3142 -DE/DX = 0.0 !
! A21 A(11,15,13) 106.8308 -DE/DX = 0.0 !
! A22 A(11,15,14) 106.8413 -DE/DX = 0.0 !
! A23 A(11,15,16) 115.4615 -DE/DX = 0.0 !
! A24 A(13,15,14) 107.5531 -DE/DX = 0.0 !
! A25 A(13,15,16) 109.9127 -DE/DX = 0.0 !
! A26 A(14,15,16) 109.9076 -DE/DX = 0.0 !
! A27 A(1,16,15) 109.3085 -DE/DX = 0.0 !
! A28 L(2,1,10,16,-1) 170.4994 -DE/DX = 0.0 !
! A29 L(6,1,16,10,-1) 172.5095 -DE/DX = 0.0 !
! A30 L(2,1,10,16,-2) 180.0004 -DE/DX = 0.0 !
! A31 L(6,1,16,10,-2) 179.9966 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 179.944 -DE/DX = 0.0 !
! D2 D(6,1,2,4) 64.3851 -DE/DX = 0.0 !
! D3 D(6,1,2,5) -64.5138 -DE/DX = 0.0 !
! D4 D(16,1,2,3) -0.0595 -DE/DX = 0.0 !
! D5 D(16,1,2,4) -115.6185 -DE/DX = 0.0 !
! D6 D(16,1,2,5) 115.4827 -DE/DX = 0.0 !
! D7 D(3,2,10,11) -0.0424 -DE/DX = 0.0 !
! D8 D(4,2,10,11) -113.4357 -DE/DX = 0.0 !
! D9 D(5,2,10,11) 113.3333 -DE/DX = 0.0 !
! D10 D(2,1,6,7) -63.9095 -DE/DX = 0.0 !
! D11 D(2,1,6,8) 179.9674 -DE/DX = 0.0 !
! D12 D(2,1,6,9) 63.8354 -DE/DX = 0.0 !
! D13 D(10,1,6,7) 116.0915 -DE/DX = 0.0 !
! D14 D(10,1,6,8) -0.0316 -DE/DX = 0.0 !
! D15 D(10,1,6,9) -116.1637 -DE/DX = 0.0 !
! D16 D(7,6,16,15) 114.4073 -DE/DX = 0.0 !
! D17 D(8,6,16,15) -0.0745 -DE/DX = 0.0 !
! D18 D(9,6,16,15) -114.5646 -DE/DX = 0.0 !
! D19 D(6,1,10,11) -179.9863 -DE/DX = 0.0 !
! D20 D(16,1,10,11) 0.0171 -DE/DX = 0.0 !
! D21 D(2,1,16,15) 179.9559 -DE/DX = 0.0 !
! D22 D(10,1,16,15) -0.0445 -DE/DX = 0.0 !
! D23 D(1,10,11,12) -179.9938 -DE/DX = 0.0 !
! D24 D(1,10,11,15) 0.0139 -DE/DX = 0.0 !
! D25 D(10,11,15,13) 122.5047 -DE/DX = 0.0 !
! D26 D(10,11,15,14) -122.6118 -DE/DX = 0.0 !
! D27 D(10,11,15,16) -0.0529 -DE/DX = 0.0 !
! D28 D(12,11,15,13) -57.4877 -DE/DX = 0.0 !
! D29 D(12,11,15,14) 57.3959 -DE/DX = 0.0 !
! D30 D(12,11,15,16) 179.9548 -DE/DX = 0.0 !
! D31 D(11,15,16,1) 0.0625 -DE/DX = 0.0 !
! D32 D(13,15,16,1) -120.8395 -DE/DX = 0.0 !
! D33 D(14,15,16,1) 120.9742 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
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1173,0.00001110,0.00001242,-0.00001189,0.00000294\\\@
EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN.

THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE
OBTAINED THE SPECTRA SHOWN IN FIGURE 8.
A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)
Job cpu time: 0 days 0 hours 48 minutes 4.1 seconds.
File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 7 Scr=
1
Normal termination of Gaussian 09 at Fri May 28 20:08:26 2021.

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Entering Gaussian System, Link 0=g09

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

This is part of the Gaussian(R) 09 program. It is based on

This software contains proprietary and confidential information,

This software is provided under written license and may be

The following legend is applicable only to US Government

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is

Cite this work as:

Population analysis using the SCF density.

Population analysis using the SCF density.

ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.

**** Warning!!: The largest alpha MO coefficient is 0.34528004D+02

1 Symmetry operations used in ECPInt.

Population analysis using the SCF density.

Zero-point correction= 0.122842 (Hartree/Particle)

EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN.

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